Re: [Wien] Fwd: unit of eval in case.in2

[Peter Blaha]

Please read the UG. This is not a valid question for the mailing list.

Am 11.05.2024 um 10:38 schrieb shamik chakrabarti:



-- Forwarded message -
From: *shamik chakrabarti* 
Date: Thu, 9 May 2024 at 19:50
Subject: Re: unit of eval in case.in2
To: A Mailing list for WIEN2k users 


Is it that we have to use either 0 or 0.0018 for room temperature 
broadening?


On Thu, 9 May 2024, 17:40 shamik chakrabarti, 
 wrote:


sorry the query should be eval to 0.00 or 0.0018?

On Thu, 9 May 2024 at 17:39, shamik chakrabarti
 wrote:

Dear Wien2k users,

    I have a query. What is the unit of eval in
case.in2. I want to change TETRA to TEMP in case.in2. Should I
change the eval to 0.018 or kept it to 0 ?

Looking forward to your response in this regard.

with regards,

-- 
Dr. Shamik Chakrabarti

Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India



-- 
Dr. Shamik Chakrabarti

Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India



--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India

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---
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Phone: +43-158801165300
Email:peter.bl...@tuwien.ac.at   
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[Wien] Fwd: unit of eval in case.in2

[shamik chakrabarti]

-- Forwarded message -
From: shamik chakrabarti 
Date: Thu, 9 May 2024 at 19:50
Subject: Re: unit of eval in case.in2
To: A Mailing list for WIEN2k users 


Is it that we have to use either 0 or 0.0018 for room temperature
broadening?

On Thu, 9 May 2024, 17:40 shamik chakrabarti, 
wrote:

> sorry the query should be eval to 0.00 or 0.0018?
>
> On Thu, 9 May 2024 at 17:39, shamik chakrabarti 
> wrote:
>
>> Dear Wien2k users,
>>
>> I have a query. What is the unit of eval in case.in2. I
>> want to change TETRA to TEMP in case.in2. Should I change the eval to 0.018
>> or kept it to 0 ?
>>
>> Looking forward to your response in this regard.
>>
>> with regards,
>>
>> --
>> Dr. Shamik Chakrabarti
>> Research Fellow
>> Department of Physics
>> Indian Institute of Technology Patna
>> Bihta-801103
>> Patna
>> Bihar, India
>>
>
>
> --
> Dr. Shamik Chakrabarti
> Research Fellow
> Department of Physics
> Indian Institute of Technology Patna
> Bihta-801103
> Patna
> Bihar, India
>


-- 
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
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Re: [Wien] Fwd: Fw: Accommodation in Trieste, Italy - April 8 - 19, 2024 - ICTP, Kastler Lecture Hall

[Pranjal Nandi]

Dear Peter,

Thanks for sharing and warning us.

Could you please tell when will the registration start?

Regards,
Pranjal

Get Outlook for Android<https://aka.ms/AAb9ysg>

From: Wien  on behalf of Peter Blaha 

Sent: Saturday, September 23, 2023 5:28:22 PM
To: A Mailing list for WIEN2k users 
Subject: [Wien] Fwd: Fw: Accommodation in Trieste, Italy - April 8 - 19, 2024 - 
ICTP, Kastler Lecture Hall


Warning:  This "travellerpoint" service (see below) is NOT an official agency 
for the wien2k workshop.

I would not use their service, as it may be fake.

Regards
Peter Blaha

 Weitergeleitete Nachricht 
Betreff:Fw: Accommodation in Trieste, Italy - April 8 - 19, 2024 - 
ICTP, Kastler Lecture Hall
Datum:  Fri, 22 Sep 2023 22:10:47 +
Von:Laurence Marks 
<mailto:l-ma...@northwestern.edu>
An: peter.bl...@tuwien.ac.at<mailto:peter.bl...@tuwien.ac.at> 
<mailto:peter.bl...@tuwien.ac.at>


You probably should warn people, this is almost certainly not trustworthy, I 
have seen them before. They harvest conference data then pretend to be an 
official agency for the conference.




Professor Laurence Marks (Laurie)
Walter P Murphy Professor Emeritus
Department of Materials Science & Engineering
Northwestern University
www.numis.northwestern.edu<http://www.numis.northwestern.edu>
"Research is to see what everyone else has seen, and to think what nobody else 
has thought"
Albert Szent-Gyorgi


From: Operations Traveller 
<mailto:o...@travellerpoint.net>
Sent: Friday, September 22, 2023 11:30 AM
Subject: Accommodation in Trieste, Italy - April 8 - 19, 2024 - ICTP, Kastler 
Lecture Hall



Dear Professor,


Kindly inform us of your arrival and departure dates to finalize and confirm 
your accommodation space for your stay this April for the upcoming conference 
in Trieste, Italy.

Please note that this reservation is a flexible to any kinds of modifications 
free of charges until 20 days before your check-in date.


Best Regards,
Traveller Team

__

Our team is available 24/7/365 for any inquires.

Contact infromation:

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Also please note that any cancellation request will be fully refunded minus 50 
EUR of administration fees.

Please be noted that this is a marketing email send to attendees and delegates 
of different conferences and conference organizers.


For any inquires regarding an existing reservation please contact 
supp...@travellerpoint.net<mailto:supp...@travellerpoint.net>


Website:  
Travellerpoint<https://urldefense.com/v3/__http://travellerpoint.net/__;!!Dq0X2DkFhyF93HkjWTBQKhk!UjR6xOwNnaR2h0ogm_JGlHSK8fAfGLV1i4UhcF8KB_WPtg2WWrp8mQRJPvzeRENqO9GWXzvVYme2wvORQxRwvRY$>.





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[Wien] Fwd: Fw: Accommodation in Trieste, Italy - April 8 - 19, 2024 - ICTP, Kastler Lecture Hall

[Peter Blaha]

Warning:  This "travellerpoint" service (see below) is NOT an official 
agency for the wien2k workshop.


I would not use their service, as it may be fake.

Regards
Peter Blaha

 Weitergeleitete Nachricht 
Betreff: 	Fw: Accommodation in Trieste, Italy - April 8 - 19, 2024 - 
ICTP, Kastler Lecture Hall

Datum:  Fri, 22 Sep 2023 22:10:47 +
Von:Laurence Marks 
An: peter.bl...@tuwien.ac.at 



You probably should warn people, this is almost certainly not 
trustworthy, I have seen them before. They harvest conference data then 
pretend to be an official agency for the conference.





Professor Laurence Marks (Laurie)
Walter P Murphy Professor Emeritus
Department of Materials Science & Engineering
Northwestern University
www.numis.northwestern.edu
"Research is to see what everyone else has seen, and to think what 
nobody else has thought"

Albert Szent-Gyorgi


*From:* Operations Traveller 
*Sent:* Friday, September 22, 2023 11:30 AM
*Subject:* Accommodation in Trieste, Italy - April 8 - 19, 2024 - ICTP, 
Kastler Lecture Hall



Dear Professor,


Kindly inform us of your arrival and departure dates to finalize and 
confirm your accommodation space for your stay this April for the 
upcoming conference in Trieste, Italy.


Please note that this reservation is a flexible to any kinds of 
modifications free of charges until 20 days before your check-in date.



Best Regards,
Traveller Team

__

Our team is available 24/7/365 for any inquires.

Contact infromation:

UK: +44 1225 29 3666

USA: +1 818 583 6788



Also please note that any cancellation request will be fully refunded 
minus 50 EUR of administration fees.


Please be noted that this is a marketing email send to attendees and 
delegates of different conferences and conference organizers.



For any inquires regarding an existing reservation please contact 
supp...@travellerpoint.net



Website: Travellerpoint 
.



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Re: [Wien] Fwd: x spaghetti error

[Peter Blaha]

Most likely, irrep did not work properly. It could be it is a 
non-symmorphic space group (which is not implemented for k-points on the 
BZ-surface), or the case.irrep file is from a previous calculation, 


Look into case.irrep to find if there are some NAN values instead of 
numbers.


remove case.irrep to plot the bands without irrep.


-- Forwarded message -


From: *karina Khan* 
Date: Thu, 22 Jun, 2023, 11:32 AM
Subject: x spaghetti error
To: 


Dear wien2k community,

I try to calculate band structure with mBJ model installed in wien2K 21.1 for 9 
atoms
when I execute x_spaghetti appear this error:
At line 232 of file spag.f (unit = 30, file = 'case.irrep')
Fortran runtime error: Bad value during integer read
error:../wien/spaghetti spaghetti.def failed
  best regards,
Error termination Backtrace:
#0 0*1462f4423ad0 in ???
#1 0*1462f4424649 in ???
#2 0*1462f4424527f in ???
#3 0*1462f46245dca in ???
#4 0*1462f442499e9 in ???
#5 0*1462f4424b185 in ???
#6 0*1462f444583a9 in ???
#7 0*1462f4424350f in ???
#8 0*1462f4424350f in ???
 at ../sysdeps/nptl/libc_start_call_main
#10 0*1462f4424527f in ???
#11 0*1462f4424527f in ???
0.195u 0.023s 0:00.55 38.1%  0+0k 12504+io 53pf+0w




















*Thanks & Regards*
*Karina Khan*


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---
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Phone: +43-158801165300
Email:peter.bl...@tuwien.ac.at   
WWW:http://www.imc.tuwien.ac.at   WIEN2k:http://www.wien2k.at

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[Wien] Fwd: x spaghetti error

[karina Khan]

-- Forwarded message -
From: karina Khan 
Date: Thu, 22 Jun, 2023, 11:32 AM
Subject: x spaghetti error
To: 


Dear wien2k community,

I try to calculate band structure with mBJ model installed in wien2K
21.1 for 9 atoms
when I execute x_spaghetti appear this error:
At line 232 of file spag.f (unit = 30, file = 'case.irrep')
Fortran runtime error: Bad value during integer read
error:../wien/spaghetti spaghetti.def failed
 best regards,

Error termination Backtrace:

#0 0*1462f4423ad0 in ???

#1 0*1462f4424649 in ???

#2 0*1462f4424527f in ???

#3 0*1462f46245dca in ???

#4 0*1462f442499e9 in ???

#5 0*1462f4424b185 in ???

#6 0*1462f444583a9 in ???

#7 0*1462f4424350f in ???

#8 0*1462f4424350f in ???

at ../sysdeps/nptl/libc_start_call_main

#10 0*1462f4424527f in ???

#11 0*1462f4424527f in ???

0.195u 0.023s 0:00.55 38.1%  0+0k 12504+io 53pf+0w


*Thanks & Regards*
*Karina Khan*
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[Wien] Fwd: Wien post from pascal.boulet

[Peter Blaha]

Your mail is too big. Here an excerpt and some reply:

How did you modify   optimize.job  ?  What is your run_lapw line ?

Probably here is the error. You said:

I calculated the stress tensor (-pres 0.1) ...

-pres 0.1  is not a valid option for run_lapw. It should be -str 0.1

Did you read the comments in UG or the update section on the web about 
the stress tensor ?
It works "similar" to the forces (-fc 1). Only when the partial pressure 
is converged, the additional terms in lapw2 are calculated , giving the 
total tensor.  The partial tensor is "meaningless", i.e. don't worry 
about its values.

Remember: The additional term in lapw2 will take quite some cpu time.

If you see ***INFO   in the :ENE line, you should also grep for :INFO. 
Most likely not crucual.


PS: I saw that you have just 5 neq atoms in the cell. Such cells I run 
usually on a simple PC and even there it does NOT need 5 minutes. What 
is your :RKM ? For a small matrix size using 64 cores in mpi (I hope you 
compiled with ELPA) it may be slower than sequential or mpi with less 
cores. Remember: More cores does not necessarily mean that it runs 
faster - in fact it can also run MUCH SLOWER !



---
Thank you Peter and Mark for your responses.

I have checked the structure, it looks ok and the ‘a’ parameter (cubic) 
in the struct file seems to agree with the experimental one (19.5 Bohr 
versus 19.6), but when I calculated the stress tensor (-pres 0.1) at the 
end of the first SCF I got -26474. GPa. Strange such a large value…


The initial SCF went fine, but I have not tried for other volumes.

As you suggested, I have run again the sequence:
x dstart
optimize.job

but I get the same result.

---
To be complete, I split the 128-cores node (1 node=2 processors, 64 
cores each) into two for k-points parallelization; I get 2 files: 
case.klist_1 and case.klist_2. Here is the .machines content:

# OMP parallelization
omp_global:1
#omp_lapw1:1
#omp_lapw2:1
#omp_lapwso:1
#omp_dstart:1
#omp_sumpara:1
#omp_nlvdw:1
# k-point parallelization for lapw1/2 hf lapwso qtl irrep  nmr  optic
1:irene4046:64
1:irene4046:64
# MPI parallelization for dstart lapw0 nlvdw
dstart: irene4046:6
lapw0: irene4046:6
nlvdw: irene4046:6
granularity:1
extrafine:1
-

Result for :NEC01:
:NEC01: NUCLEAR AND ELECTRONIC CHARGE760.0   759.93461
:NEC01: NUCLEAR AND ELECTRONIC CHARGE760.0   759.93464
:NEC01: NUCLEAR AND ELECTRONIC CHARGE760.0   759.93542
:NEC01: NUCLEAR AND ELECTRONIC CHARGE760.0   759.93483

For :ENE:
:ENE  : *INFO* TOTAL ENERGY IN Ry =  -100251.28453414
:ENE  : *INFO* TOTAL ENERGY IN Ry =  -100251.20603572
:ENE  : *INFO* TOTAL ENERGY IN Ry =  -100249.25329142
:ENE  : *INFO* TOTAL ENERGY IN Ry =  -100252.25418212

Nothing for :WAR



For the output of mixing, case.outputm:
:NEC01: NUCLEAR AND ELECTRONIC CHARGE760.0   759.93483
:OTO   : INTERSTITIAL CHARGE  =71.485237

:NEC02: NUCLEAR AND ELECTRONIC CHARGE760.0   761.00379958
:MIX  :   PRATT  REGULARIZATION:  2.00E-04 GREED: 0.00100
:CTO   : INTERSTITIAL CHARGE  =70.478002

:NEC03: NUCLEAR AND ELECTRONIC CHARGE760.0   760.

:ENE  : *INFO* TOTAL ENERGY IN Ry =  -100252.25418212

:STRESS_GPa001:246361.850880.00.0   partial
:STRESS_GPa002: 0.0   246361.850880.0   partial
:STRESS_GPa003: 0.00.0   246361.85088   partial

:PRESSURE:246361.85088 GPa partial

:FOR001:   1.ATOM  0.000  0.000  0.000 
0.000 partial forces
:FOR002:   2.ATOM  3.326  0.000  0.000 
-3.326 partial forces



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[Wien] Fwd: Confusion regarding band structure calculation with hf

[shamik chakrabarti]

Dear Wien2k users,

   I may have solve the problem by creating klist_band
using  Xcrysden. It is running now.
-- Forwarded message -
From: shamik chakrabarti 
Date: Fri, 17 Feb 2023 at 14:01
Subject: Confusion regarding band structure calculation with hf
To: A Mailing list for WIEN2k users 


Dear Wien2k users,

I have a converged solution of a FCC cubic material (with
P1 space group to have all the 56 vatoms inequivalent) as obtained using
hf. During band structure calculation I have copied case.klist_band for
this material & run
" run_bandplothf_lapw -up -redklist"
After the completion of lapw1 -up it shows a message

 STOP  LAPW1 END
9317.685u 647.921s 44:16.16 375.1% 0+0k 96+2981624io 15pf+0w
STOP OPEN FAILED
0.008u 0.008s 0:00.11 0.0% 0+0k 2704+8io 14pf+0w

Am I doing something wrong?

Looking forward to listen from you.

with regards,
-- 
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India


-- 
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
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Re: [Wien] Fwd: parallel case.vector and qtl

[Peter Blaha]

I do not have the full info and might have missed a few things, but:

Definitely there are a few bugs related to   "qtl"  in wien2k_21.
One is related to the  qtl.def file, which is produced by the x_lapw script.

Please edit  $WIENROOT/x_lapw.
Goto  "case qtl:" and edit or replace the whole qtl-block by:

case qtl:
if ($?make_inq) then#Kevin Jorissen, for use with telnes3
   write_inq_lapw
endif
#we need lapw2 -fermi mandatory
if( "$para" == "para" ) then
x lapw2 -p -fermi $soqtl $updnqtl $hfqtl
else
x lapw2 -fermi $soqtl $updnqtl $hfqtl
endif
set exe = $command$para
set dopara = 1
cat << theend > $def
 4,'$file.inso',   'unknown','formatted',0
 5,'$file.inq',   'old','formatted',-1
 6,'$file.outputq$updn','unknown','formatted',0
 8,'$file.scf2$hf$updn',   'old','formatted',-1
 9,'${scratch}$file.vector$hf$so$updn', 'unknown','unformatted',0
10,'${scratch}$file.vector$hf$so$dnup', 'unknown','unformatted',0
12,'$file.dmat$updn',   'unknown','formatted',0
16,'$file.qtl$updn',   'unknown','formatted',0
18,'$file.vsp$updn',   'old','formatted',-1
19,'$file.vsp$dnup',   'unknown','formatted',0
20,'$file.struct', 'old','formatted',-1
21,'$file.scfq$updn',   'unknown','formatted',0
22,'$file.rotlm',   'unknown','formatted',0
26,'$file.weight$hf$updn',   'old','formatted',-1
29,'${scratch}$file.tmp$updn','SCRATCH','unformatted',9000
30,'$file.qtltext$updn','unknown','formatted',0
31,'$file.qtlatom$updn','unknown','formatted',0
59,'$file.energy$hf$so$dnup', 'unknown','formatted',0
60,'$file.energy$hf$so$updn', 'unknown','formatted',0
theend
###45,'$file.normsoup','unknown','formatted',0
###46,'$file.normsodn','unknown','formatted',0
set natom=`head -2 $file.inq | tail -1 | cut -c1-10`
set iatom=1
while ($iatom <= $natom)
set cf=`expr 31 + $iatom`
set int=`expr 70 + $iatom`
 echo "$cf,'$file.cf$iatom','unknown','formatted',0">>$def
 echo "$int,'$file.int$iatom$updn','unknown','formatted',0">>$def
   @ iatom ++
end
if ($cmplx == c ) then
  echo " 7,'$file.in1c',   'unknown','formatted',-1">>$def
endif
breaksw


In particular the "-1" in the $file.vectordn line is wrong and causes 
your problem.


--
Another problem may persist in the qtlpara_lapw script, although this is 
for spin-polarized calculations.


Please goto  https://github.com/gsabo/WIEN2k-Patches/tree/master/21.1
and download/apply the patch for qtlpara_lapw


PS: Please always try a search of the mailing list at www.wien2k.at 
(reg_user; mailinglist). Often your problem has been found previously 
and usually was also solved there.


PPS: Unfortunately the description of L23 spectra of TMOs (like anatase) 
will not be great. You will never get the correct branching ratio in 
conventional DFT (even with core holes) calculations. See

Physical Review B 82, 205105 (2010)

Best regards
Peter Blaha


Am 01.12.2022 um 06:13 schrieb Laurence Marks:



---
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu 
"Research is to see what everybody else has seen, and to think what 
nobody else has thought" Albert Szent-Györgyi


-- Forwarded message -
From: *Laurence Marks* >

Date: Thu, Dec 1, 2022, 09:58
Subject: Re: [Wien] parallel case.vector and qtl
To: Tim Williams >



gfortran --version please.

There have been several reports where similar errors occur [1], which 
others have handled. I don't understand this one [2], so I am leaving it 
to Peter who, I think, sorted it out before.


[1] Do a Google search.
[2] I don't understand how "unformatted" can be an illegal form.

--
Professor Laurence Marks
Department of Materials Science and Engineering, Northwestern University
www.numis.northwestern.edu 
"Research is to see what everybody else has seen, and to think what 
nobody else has thought" Albert Szent-Györgyi


On Thu, Dec 1, 2022, 09:23 Tim Williams > wrote:


Hi Laurence,

fortran: gfortran
c:gcc
parallel:

and

mcem-admin@MU0019202:~/wien2k$ cat WIEN2k_OPTIONS
current:FOPT:-ffree-form -O2 -ftree-vectorize -march=native
-ffree-line-length-none -ffpe-summary=none
current:FPOPT:-ffree-form -O2 -ftree-vectorize -march=native
-ffree-line-length-none -ffpe-summary=none -fallow-argument-mismatch
current:OMP_SWITCH:-fopenmp
current:OMP_SWITCHP:-fopenmp
current:LDFLAGS:$(FOPT) -L../SRC_lib
current:DPARALLEL:'-DParallel'
current:R_LIBS:/home/lib/libopenblas.so
/usr/lib/x86_64-linux-gnu/liblapack.so.3 -lpthread
current:RP_LIBS:-lredist -ltools -lfblacs -lblacs -lmpi
current:FFTWROOT:/home/mcem-admin/fftw-3.3.10/
current:FFTW_VERSION:FFTW3
current:FFTW_LIB:lib64

[Wien] Fwd: parallel case.vector and qtl

[Laurence Marks]

---
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu
"Research is to see what everybody else has seen, and to think what nobody
else has thought" Albert Szent-Györgyi

-- Forwarded message -
From: Laurence Marks 
Date: Thu, Dec 1, 2022, 09:58
Subject: Re: [Wien] parallel case.vector and qtl
To: Tim Williams 


gfortran --version please.

There have been several reports where similar errors occur [1], which
others have handled. I don't understand this one [2], so I am leaving it to
Peter who, I think, sorted it out before.

[1] Do a Google search.
[2] I don't understand how "unformatted" can be an illegal form.

--
Professor Laurence Marks
Department of Materials Science and Engineering, Northwestern University
www.numis.northwestern.edu
"Research is to see what everybody else has seen, and to think what nobody
else has thought" Albert Szent-Györgyi

On Thu, Dec 1, 2022, 09:23 Tim Williams  wrote:

> Hi Laurence,
>
> fortran: gfortran
> c:gcc
> parallel:
>
> and
>
> mcem-admin@MU0019202:~/wien2k$ cat WIEN2k_OPTIONS
> current:FOPT:-ffree-form -O2 -ftree-vectorize -march=native
> -ffree-line-length-none -ffpe-summary=none
> current:FPOPT:-ffree-form -O2 -ftree-vectorize -march=native
> -ffree-line-length-none -ffpe-summary=none -fallow-argument-mismatch
> current:OMP_SWITCH:-fopenmp
> current:OMP_SWITCHP:-fopenmp
> current:LDFLAGS:$(FOPT) -L../SRC_lib
> current:DPARALLEL:'-DParallel'
> current:R_LIBS:/home/lib/libopenblas.so
> /usr/lib/x86_64-linux-gnu/liblapack.so.3 -lpthread
> current:RP_LIBS:-lredist -ltools -lfblacs -lblacs -lmpi
> current:FFTWROOT:/home/mcem-admin/fftw-3.3.10/
> current:FFTW_VERSION:FFTW3
> current:FFTW_LIB:lib64
> current:FFTW_LIBNAME:fftw3
> current:LIBXCROOT:
> current:LIBXC_FORTRAN:
> current:LIBXC_LIBNAME:
> current:LIBXC_LIBDNAME:
> current:SCALAPACKROOT:
> current:SCALAPACK_LIBNAME:
> current:BLACSROOT:
> current:BLACS_LIBNAME:
> current:ELPAROOT:
> current:ELPA_VERSION:
> current:ELPA_LIB:
> current:ELPA_LIBNAME:
> current:MPIRUN:mpirun -np _NP_ -machinefile _HOSTS_ _EXEC_
> current:CORES_PER_NODE:1
> current:MKL_TARGET_ARCH:
> mcem-admin@MU0019202:~/wien2k$
>
> As I noted, I’m new to all this so there are probably stupid errors
> everywhere….
>
> Cheers!
>
> Tim.
>
> ---
> Dr. Tim Williams
> Transmission Electron Microscope Manager
>
> Monash Centre for Electron Microscopy (MCEM)
> Monash University
> Room 103, 10 Innovation Walk, Clayton Campus
> Wellington Road
> Clayton VIC 3800
> Australia
> T: +61 (0) 3 9902 0721
> M: +61 (0) 401 853 850
> e: timothy.willi...@monash.edu
>
> CRICOS Provider: Monash University
> 8C/01857J
>
> We acknowledge and pay respects to the Elders
> and Traditional Owners of the land on which our
> four Australian campuses stand.
>
> On 1 Dec 2022, at 14:39, Laurence Marks  wrote:
>
> It was much too early in the morning when I responded.
>
> For whatever reason, your version appears to dislike the 'unformatted'
> file descriptor. What is your compiler (including version) and compile
> options.
>
> ---
> Professor Laurence Marks
> Department of Materials Science and Engineering
> Northwestern University
> www.numis.northwestern.edu
> "Research is to see what everybody else has seen, and to think what nobody
> else has thought" Albert Szent-Györgyi
>
> On Thu, Dec 1, 2022, 07:15 Tim Williams 
> wrote:
>
>> Hi Laurence,
>>
>> only qtl.def, no others. Here’s the story…
>>
>> I’m pretty sure I’m not doing spin polarised calculations!
>>
>> Cheers,
>>
>> Tim.
>>
>>
>> mcem-admin@MU0019202:~/wien2k/anatasenosym$ ls *qtl*.def
>> qtl.def
>> mcem-admin@MU0019202:~/wien2k/anatasenosym$ x qtl -p -d
>> mcem-admin@MU0019202:~/wien2k/anatasenosym$ cat qtl.def
>>  4,'anatasenosym.inso',   'unknown','formatted',-1
>>  5,'anatasenosym.inq',   'old','formatted',-1
>>  6,'anatasenosym.outputq','unknown','formatted',0
>>  8,'anatasenosym.scf2',   'old','formatted',-1
>>  9,'./anatasenosym.vector', 'unknown','unformatted',-1
>> 10,'./anatasenosym.vectordn', 'unknown','unformatted',-1
>> 12,'anatasenosym.dmat',   'unknown','formatted',0
>> 16,'anatasenosym.qtl',   'unknown','formatted',0
>> 18,'anatasenosym.vsp',   'old','formatted',-1
>> 19,'anatasenosym.vspdn',   'unknown','formatted',-1
>> 20,'anatasenosym.struct', 'old','formatted',-1
>> 21,'anatasenosym.scfq',   'unknown','formatted',0
>> 22,'anatasenosym.rotlm',   'unknown','formatted',0
>> 26,'anatasenosym.weight',   'old','formatted',-1
>> 29,'./anatasenosym.tmp','SCRATCH','unformatted',9000
>> 30,'anatasenosym.qtltext','unknown','formatted',0
>> 31,'anatasenosym.qtlatom','unknown','formatted',0
>> 59,'anatasenosym.energydn', 'unknown','formatted',-1
>> 60,'anatasenosym.energy', 'unknown','formatted',-1
>> 32,'anatasenosym.cf1','unknown','formatted',0
>> 71,'anatasenosym.int1','unknown','formatted',0
>>  7,'anatasenosym.in1c',   'unknown','formatted',-1

[Wien] Fwd: Survey on the use of simulation codes

[pblaha]

Dear wien2k users,

Recently I got a request for a survey of DFT codes and was also asked to 
forward it to the WIEN2k community.


Please see below.
Peter Blaha

*--*
*
**What is your experience with simulation codes ?*
*


Over the last decades, the field of computational materials science has 
greatly advanced and is now rich with an impressive diversity and very 
advanced capabilities. In the jungle of all the possibilities that are 
out there, it is sometimes difficult to know which would be the better 
(combination of) tools for our task, what the current and future needs 
of the community are, and what the general (or specific) feelings are 
with respect to this situation.
With this survey, we hope to be able to paint a more precise picture of 
the needs of our community and pave the way for the development of new 
open-source codes/libraries that will fill the existing gaps and be 
beneficial to all of us.
*Whether you are a user, a developer, and/or a project manager, we want 
to hear from you !*
*The results of this survey will be publicly available*- but don't 
worry, it's all anonymous.
If you would like to help us (and, really, help the community), please 
follow this link to the survey: https://forms.office.com/r/ta3CSj8g3Q 



Filling this survey will take you about 5 to 15 minutes, depending on 
how much you have to tell us.

Feel free to share this message with your colleagues!
We thank you in advance for your time,
On behalf of Matgenix ,
David Waroquiers
Guido Petretto
Gian-Marco Rignanese
Geoffroy Hautier
Guillaume Brunin
With help from
Xavier Gonze
Samuel Poncé
Matteo Giantomassi
*
*
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[Wien] Fwd: Ph.D. and postdoc position correlated electron theory

[Peter Blaha]

 Weitergeleitete Nachricht 
Betreff: Ph.D. and postdoc position correlated electron theory
Datum: Tue, 31 May 2022 18:10:56 +0200
Von: Karsten Held 
An: h...@ifp.tuwien.ac.at

Dear Colleague,

There are two openings for a Ph.D. student or young postdoc in the field
of strongly correlated electrons (theory) in Vienna:

  (i) topology and quantum information measures in heavy fermion systems

  (ii) nickelate superconductivity

I would be very grateful if you kindly forward the attached announcement
 to prospective candidates or post it at your local bulletin board.

Thank you very much for your help and sorry for bothering you with this,

Karsten


--
Karsten Held
Professor of Computational Materials Science
Institute for Solid State Physics, TU Wien
Wiedner Hauptstr. 8-10/E138, 1040 Wien, Austria
phone ++43 1 58801 13710
fax   ++43 1 58801 13899
h...@ifp.tuwien.ac.at
http://www.ifp.tuwien.ac.at/cms



PositionVienna.pdf
Description: Adobe PDF document
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[Wien] Fwd: Ghost band error

[shamik chakrabarti]

-- Forwarded message -
From: shamik chakrabarti 
Date: Fri, 22 Apr 2022 at 15:18
Subject: Ghost band error
To: A Mailing list for WIEN2k users 


Dear Wien2k users,
   I have tried to optimize an Al doped structure
with GGA. In the second iteration it complains about Ghost band error
appearing due to Al s orbital (l=0). By default the energy parameter as set
in case.in1c is 0.3 Ry for s orbital of Al. I have checked the case.scf1 &
case.scf2 & found that the energy parameter for Al s is ~ - 0.29 Ry.
Henceforth, I have modified the case.in1c and replaced the energy parameter
of Al s to - 0.3 Ry & the calculation is running smoothly.  My question is,
have I done the right?

with regards,

-- 
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India


-- 
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
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[Wien] Fwd: Problems of GGA+U calculation

[Peter Blaha]

Obviously, your case.inorb and indm files are wrong.
You cannot define the same atoms (2 and 3) twice !!!
A proper  case.indm looks like:

-12.0 Emin cutoff
2   number of atoms
2  1 2  index of atom, number of l, l
3  1 2  index of atom, number of l, l
  0 0  r-index,(l,s) index
and similar the case.inorb.
Of course, in a proper GGA+U calculation the files case.vorbup/dn and 
case.dmatup/dn must not be empty.


Restart in a fresh directory and define the atoms only once in init_orb.

-
Dear WIEN2k experts and users,

I am doing a calculation of Fe3Al magnetic moment with GGA+U and 
SOC. I am a beginner of WIEN2k. The version is WIEN2k_21.1. I once 
calculated successfully using the same structure file. However when I 
calculate once more using the same structure file, the SCF calculation 
was not completed.


Firstly,
I executed the following commands:

init_lapw –b –vxc 13 –ecut -7.0 –rkmax 8.0 –numk 3000 –sp

init_so_lapw (all)

init_orb_lapw -orb

runsp_lapw –so –orb
There is only one non-empty error file:

  uporb.error: Error in Vorb.

  I noticed that the uporb.error file has the same comment in the 
previous correctly running project, but this error file seemingly did 
not affect the execution of the SCF calculation.


(1) case.indm:

-12.0 Emin cutoff
4   number of atoms
2  1 2  index of atom, number of l, l
3  1 2  index of atom, number of l, l
2  1 2  index of atom, number of l, l
3  1 2  index of atom, number of l, l
  0 0  r-index,(l,s) index

(2) case.inorb:
1 4 0nmod, natorb, ipt
PRATT   1.0
2  1 3  index of atom, number of l, l
3  1 3  index of atom, number of l, l
2  1 3  index of atom, number of l, l
3  1 3  index of atom, number of l, l
   1   nsic 0..AMF, 1..SIC, 2..HFM
  0.3   0.0  U J (Ry)
  0.3   0.0  U J (Ry)
  0.3   0.0  U J (Ry)
  0.3   0.0  U J (Ry)




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Re: [Wien] Fwd: Severe bug in SRC_aim

[Gavin Abo]

Can you also edit the Makefile (and Makefile.orig) for SRC_aim in WIEN2k 
21.1 so that it compiles with gfortran?  It may be enough to change the 
two instances of lower case .f90 under the .F.o to upper case .F90. I 
have not tried compiling with those changes with ifort but those changes 
likely will not affect it.  On the other hand, it compiles without error 
after those changes with gfortran as seen in the Linux (Ubuntu 20.04.3 
LTS) terminal output below.



---

username@computername:~/WIEN2k/SRC_aim$ sed -n '173,176'p Makefile
.F.o:
    @sed -e 's/^$(TYPE_COMMENT)//'   $< >_tmp_.f90
    @echo "$<: $(TYPE) version extracted"
    $(FC) $(FFLAGS) -c _tmp_.f90
username@computername:~/WIEN2k/SRC_aim$ make complex
...
interst.F: COMPLEX version extracted
gfortran  -ffree-form -O2 -ftree-vectorize -march=native 
-ffree-line-length-none -ffpe-summary=none -c _tmp_.f90

_tmp_.f90:76:2:

   76 | #ifdef INTEL_VML
  |  1
Warning: Illegal preprocessor directive
...
gfortran -o ./aimc moduls.o charge.o  gbass.o  gener.o  aim.o main1.o  
outin.o  radial.o  reduc.o  rsur.o rotat.o  rotate.o rotato.o  rotdef1.o 
sternb.o sum.o  vnorm.o  ylm.o  dtylm.o sumd.o  grhosphe.o dradial.o  
gen_change.o  rotat_back.o rotate_back.o gen_brav.o  interst.o  
sphere.o  init.o  onestep.o rsurf.o  gauleg.o  critic.o  surf.o 
integrho.o follow.o interp.o cputim.o jacobi.o ludcmp.o spline.o doit.o 
dtdtylm.o sumdd.o hrhosphe.o matprod.o readcs.o dipole.o rho.o cossin.o  
intlib.o davint.o d1mach.o sortag.o follown.o SplineFit.o CheckCSpline.o 
-ffree-form -O2 -ftree-vectorize -march=native -ffree-line-length-none 
-ffpe-summary=none -L../SRC_lib -L/home/username/OpenBLAS-0.3.15 
-lopenblas -lpthread

/usr/bin/ld: interst.o: in function `interst_':
_tmp_.f90:(.text+0x1f9): undefined reference to `vzcis_'
/usr/bin/ld: _tmp_.f90:(.text+0x2e6): undefined reference to `vzcis_'
/usr/bin/ld: _tmp_.f90:(.text+0x64e): undefined reference to `vzcis_'
/usr/bin/ld: _tmp_.f90:(.text+0x79e): undefined reference to `vzcis_'
collect2: error: ld returned 1 exit status
make[1]: *** [Makefile:96: aimc] Error 1
make[1]: Leaving directory '/home/username/WIEN2k/SRC_aim'
make: *** [Makefile:88: complex] Error 2


username@computername:~/WIEN2k/SRC_aim$ gedit Makefile
username@computername:~/WIEN2k/SRC_aim$ sed -n '173,176'p Makefile
.F.o:
    @sed -e 's/^$(TYPE_COMMENT)//'   $< >_tmp_.F90
    @echo "$<: $(TYPE) version extracted"
    $(FC) $(FFLAGS) -c _tmp_.F90
username@computername:~/WIEN2k/SRC_aim$ make complex
...
gfortran -o ./aim moduls.o charge.o  gbass.o  gener.o  aim.o main1.o  
outin.o  radial.o  reduc.o  rsur.o rotat.o  rotate.o rotato.o  rotdef1.o 
sternb.o sum.o  vnorm.o  ylm.o  dtylm.o sumd.o  grhosphe.o dradial.o  
gen_change.o  rotat_back.o rotate_back.o gen_brav.o  interst.o  
sphere.o  init.o  onestep.o rsurf.o  gauleg.o  critic.o  surf.o 
integrho.o follow.o interp.o cputim.o jacobi.o ludcmp.o spline.o doit.o 
dtdtylm.o sumdd.o hrhosphe.o matprod.o readcs.o dipole.o rho.o cossin.o  
intlib.o davint.o d1mach.o sortag.o follown.o SplineFit.o CheckCSpline.o 
-ffree-form -O2 -ftree-vectorize -march=native -ffree-line-length-none 
-ffpe-summary=none -L../SRC_lib -L/home/username/OpenBLAS-0.3.15 
-lopenblas -lpthread

make[1]: Leaving directory '/home/username/WIEN2k/SRC_aim'

---

Thanks,

Gavin

On 9/29/2021 1:05 AM, Peter Blaha wrote:

Dear WIEN2k users,

Unfortunately there is a bug in the Makefile for SRC_aim in WIEN2k_21

Please edit the Makefile (and Makefile.orig) and insert:

...
.SUFFIXES:    .frc
.SUFFIXES:    .F  # <--- insert this line
.SUFFIXES:    .frc90
...
and replace at the bottom:
.frc90.o: by
.F.o:

Recompile with siteconfig  or   make / make complex

Regards

 Weitergeleitete Nachricht 
Betreff: Severe bug in SRC_aim
Datum: Tue, 28 Sep 2021 17:21:34 -0500
Von: Laurence Marks 
Antwort an: l-ma...@northwestern.edu
An: Peter Blaha 

Definition of .F missing in the Makefile, so _COMPLEX & _REAL not
defined for .F files.
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[Wien] Fwd: Severe bug in SRC_aim

[Peter Blaha]

Dear WIEN2k users,

Unfortunately there is a bug in the Makefile for SRC_aim in WIEN2k_21

Please edit the Makefile (and Makefile.orig) and insert:

...
.SUFFIXES:  .frc
.SUFFIXES:  .F  # <--- insert this line
.SUFFIXES:  .frc90
...
and replace at the bottom:
.frc90.o: by
.F.o:

Recompile with siteconfig  or   make / make complex

Regards

 Weitergeleitete Nachricht 
Betreff: Severe bug in SRC_aim
Datum: Tue, 28 Sep 2021 17:21:34 -0500
Von: Laurence Marks 
Antwort an: l-ma...@northwestern.edu
An: Peter Blaha 

Definition of .F missing in the Makefile, so _COMPLEX & _REAL not
defined for .F files.

--
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu
"Research is to see what everybody else has seen, and to think what
nobody else has thought" Albert Szent-Györgyi
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[Wien] Fwd: Some- QUESTIONS- Replies- about-IRelast-Package

[Peter Blaha]

- Forwarded Message -
*From:* morteza jamal 
*To:* wien@zeus.theochem.tuwien.ac.at 
*Sent:* Monday, September 6, 2021, 11:37:25 AM GMT+4:30
*Subject:* Some- QUESTIONS- Replies- about-IRelast-Package

Please find here some questions of IRelast-users as well as Replies.
With best,
Morteza


*Question:*

I have run the elastic but when I give the command C_calljob_lapw after 
that I get the error


/root/wien2k19/src_IRelast/script-elastic/x: command not found.

I try to find the solution but still not get it.

Please provide the solution sir

*Reply:*

Change to
/root/wien2k19/src_IRelast/script-elastic
Directory and in terminal environment type:

chmod +x *.*

and press Enter key.

*Question:*

My name is DJEZZAR Nor el Houda, a phd student in Oran 1 university of 
Algeria.  I used to calculate the elastic properties using your package 
IRelast implemented in the Wien2k code, but I am confused about how to 
use the package for a magnetic material using spin-orbit coupling !!. 
Actually, what I did is as follow:


Command_init_lapw

Command_initso_lapw

C_set_elast_lapw

Then I modify the job. My question is that I have tow blocs, one under 
the name of (RUN COMMAND) and the second (FOR SO CALCULATION) here 
should I comment the command in the first bloc or should I add -so and 
in the second bloc activate also the command ?. Will you please explain 
the procedure I will be so grateful to you sir and thank you in advance.


*Reply:*

About  effect of SO coupling.

In the "case.job" file there is a program called auto_initso_lapw.

When you call Command_initso_lapw it creates .infSO file.

"case.job" program calls auto_initso_lapw when there is .infSO file and 
creates case.inso for SO coupling calculations using information of 
.infSO file.


  Moreover with in "case.job" file you must activate  (find the 
following commands)


#run_lapw -ec 0.0001 -so

#teststatus

  i.e. you must convert the above commands as

run_lapw -ec 0.0001 -so

teststatus

AND USE SUITABLE COMMANDS for example

run_lapw -ec 0.0001 -cc 0.01 -so 

teststatus



or

when you want to use SO coupling, you must add "-so" switch to RUN COMMAND.

you can add "-so" to first bloc under the name of (RUN COMMAND) but, it 
is better (for SO calculation) run calculations step by step ( it is not 
obligation)


i.e. in the first  step simple scf (run[sp]_lapw -ec 0.0001 -cc 0.01 )

and after finishing simple scf and creating case.inso file, second step

(run[sp]_lapw -ec 0.0001 -cc 0.01 -so  )

For the bad case which the convergence criterion is not met easily, it 
is better for spin-orbit coupling run scf step by step i.e:


run[sp]_lapw -ec 0.0001 -cc 0.01 

save_lapw 

run[sp]_lapw -ec 0.0001 -cc 0.01 -so  

*Question:*

Dear sir,

I am a research scholar working in DFT, especially WIEN2k. I am sending 
this mail in need of clarification regarding elastic constants generated 
from the IRelast package. I have been performing elastic calculations of 
two cubic structures.


For the first cubic structure,

While working in IRelast, I have manually generated 7 structures (-3% to 
3%) for all strain types and the program ran successfully without error. 
So, I made the sensitivity check to the order of fit. There were 5 
different results for each order of fit (from 2nd to 6th order). I am 
confused about which order fit results will be reliable to study. 
IRelast gave the final result (elastic constants, Elastic moduli and 
debye temperature) from 2nd order fit in case.output_elastic file.


2nd order fit results as follows :

C11 = 274.837, C12 = 52.172, C44 = 49.552 GPa

6th order-fit results as follows:

C11 = 278.533, C12 = 52.789, C44 = 106.552 GPa

As you can see the elastic constants (C11, C12 and C44) from 6th order 
fit (negative cauchy pressure) were drastically different and opposite 
from 2nd order fit results (positive cauchy pressure) for the same 
structure.


I prefer your package for elastic study more than other packages but I 
am worried about the reliability of my results. I need to know the 
reason for this drastic variation of results in each order-fit and 
kindly suggest which order-fit results I must implement for further 
study. Also, Please provide the general guideline for the choice of 
RKmax, number of K-Points, L-max in your package.


For the second cubic structure,

I generated 5 structures (-2% to 2%) for three strain types and got the 
results. So, there were 4 order-fit results. As usual, IRelast generated 
the final result from 2nd order-fit in case.output_elastic file. Here 
also, I encountered an extreme variation of elastic constants in each 
order-fit severe than the first structure.


2nd order-fit results:

C11 = 149.740, C12 = 98.763, C44 = 51.841 GPa satisfies Born-stability 
criteria


4th order-fit results:

C11 = 41.131, C12 = 153.433, C44 = 112.566 GPa. 

Re: [Wien] Fwd: Query about denser k-mesh for calculating more accurate total energy/unit cell

[shamik chakrabarti]

Ok Sir, thank you so much.

On Mon, 9 Aug 2021 at 18:52, Peter Blaha 
wrote:

> What do you mean by "can I wait for scf convergence with 4 k-points in a
> new folder 
>
> Even in a new folder:   NEVER do an   init_lapw
> again, but always use the previous saved files.
>
> mkdir new
> cd new
> cp ../relaxed_4k-points.* .
> restore relaxed_4k-points
>
> x kgenwith better k-mesh
>
> runsp_lapw ...
>
>
>  Weitergeleitete Nachricht 
> Betreff:Query about denser k-mesh for calculating more accurate
> total
> energy/unit cell
> Datum:  Mon, 9 Aug 2021 17:58:13 +0530
> Von:shamik chakrabarti 
> An: pbl...@theochem.tuwien.ac.at
>
>
>
> Dear Prof. Blaha,
>As has been discussed in the wien2k
> mailing list I am following your advice regarding the structure
> optimization & steps to be followed after runsp_lapw -fc 1.0 -ec 0.0001
> -cc 0.0001 -min.
>
>save_lapw relaxed_4k-points   (if not already done)
> x kgen   with as many k-points as you want.
> runsp ...   (first without -min, because most likely the forces will not
> change with the bigger k-mesh).  --
>
> Here I have a query. Can I wait till the convergence is achieved with 4
> k points (during total energy calculation in a new folder)& then (after
> convergence with 4 k points) increase the k-points to 14 k points?
>
> with regards,
>
> Dr. Shamik Chakrabarti
> Research Fellow
> Department of Physics
> Indian Institute of Technology Patna
> Bihta-801103
> Patna
> Bihar, India
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>


-- 
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
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[Wien] Fwd: Query about denser k-mesh for calculating more accurate total energy/unit cell

[Peter Blaha]

What do you mean by "can I wait for scf convergence with 4 k-points in a 
new folder 


Even in a new folder:   NEVER do an   init_lapw
again, but always use the previous saved files.

mkdir new
cd new
cp ../relaxed_4k-points.* .
restore relaxed_4k-points

x kgenwith better k-mesh

runsp_lapw ...


 Weitergeleitete Nachricht 
Betreff: 	Query about denser k-mesh for calculating more accurate total 
energy/unit cell

Datum:  Mon, 9 Aug 2021 17:58:13 +0530
Von:shamik chakrabarti 
An: pbl...@theochem.tuwien.ac.at



Dear Prof. Blaha,
                              As has been discussed in the wien2k 
mailing list I am following your advice regarding the structure 
optimization & steps to be followed after runsp_lapw -fc 1.0 -ec 0.0001 
-cc 0.0001 -min.


  save_lapw relaxed_4k-points   (if not already done)
x kgen   with as many k-points as you want.
runsp ...   (first without -min, because most likely the forces will not
change with the bigger k-mesh).  --

Here I have a query. Can I wait till the convergence is achieved with 4 
k points (during total energy calculation in a new folder)& then (after 
convergence with 4 k points) increase the k-points to 14 k points?


with regards,

Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
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Re: [Wien] Fwd: bug in qtl

[Hamza Bouafia]

Dear Prof. P. Blaha,
because there are several calculation files already carried out on my pc, I
have tested both scripts for nm(with & without so), sp( with & without so )
without any problem.
Thank you very much
H.Bouafia

Le lun. 31 mai 2021 à 07:06, Peter Blaha  a
écrit :

> I can confirm the problems with x qtl -p.
>
> Actually, there are several problems:
>
> set sowas missing in qtlpara_lapw, as already found.
>
> As Laurence Marks suspected, the setting of "-1" in qtl.def for some
> files with "unknown" presence causes errors (-1 forces a "read-only"
> open statement, but this requires that the file is present.)
>
> The qtl program requires the presence of case.scf2 und case.weight,
> which are produced by lapw2. Thus it is mandatory to run   x lapw2
> -fermi (-p) when you execute lapw1 with a new k-mesh).
>
> I changed the x_lapw script and include this lapw2 step before the qtl
> program is executed.
>
> I attach the modified   qtlpara_lapw and  x_lapw
>
> Please let me know if it works that way in all cases (I have not tested
> -so, spin-polarization or -hf, but in principle the fix includes these
> options).
>
>
>
> Am 29.05.2021 um 18:15 schrieb Hamza Bouafia:
> > Dear Prof. Gavin,
> > indeed, the addition of "set so" solves the problem of the error
> > "undefined variable" but gives a new error:
> > ##
> > running QTL in parallel mode
> > calculating QTL's from parallel vectors
> > QTL - Error
> > 0.057u 0.043s 0:00.08 112.5% 0+0k 0+48io 0pf+0w
> > ##
> > In attached files you find error and def files
> > sincerely
> >
> > Le sam. 29 mai 2021 à 17:02, Abo, Gavin Sky  > > a écrit :
> >
> > When I implemented Prof. Blaha's fix put into WIEN2k 21.1, I took it
> > as given at:
> >
> >
> >
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg20660.html
> > <
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg20660.html
> >
> >
> >
> > The "so: Undefined variable" suggests I may have been missing
> > something which Prof. Blaha may have had his personal file when he
> > tested the change to qtlpara_lapw that never made it into WIEN2k
> 21.1.
> >
> >
> > It might be that "set so" needs added, similar to lapw2para_lapw,
> > near the top of the qtlpara_lapw file like:
> >
> >
> > set sc
> > set so# semicore-switch
> > set cmplx
> >
> > You could maybe give that a try to see if it fixes the "so:
> > Undefined variable" error.  Though, it is also possible another
> > error will reveal itself after that.
> >
> >
> > On 5/29/2021 9:02 AM, Laurence Marks wrote:
> >> This might be a recent addition if "-1" in the def, I will leave
> >> it to Peter..
>
> --
> --
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
> Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
> WWW:   http://www.imc.tuwien.ac.at
> -
>
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[Wien] Fwd: bug in qtl

[Peter Blaha]

I can confirm the problems with x qtl -p.

Actually, there are several problems:

set sowas missing in qtlpara_lapw, as already found.

As Laurence Marks suspected, the setting of "-1" in qtl.def for some 
files with "unknown" presence causes errors (-1 forces a "read-only" 
open statement, but this requires that the file is present.)


The qtl program requires the presence of case.scf2 und case.weight, 
which are produced by lapw2. Thus it is mandatory to run   x lapw2 
-fermi (-p) when you execute lapw1 with a new k-mesh).


I changed the x_lapw script and include this lapw2 step before the qtl 
program is executed.


I attach the modified   qtlpara_lapw and  x_lapw

Please let me know if it works that way in all cases (I have not tested 
-so, spin-polarization or -hf, but in principle the fix includes these 
options).




Am 29.05.2021 um 18:15 schrieb Hamza Bouafia:

Dear Prof. Gavin,
indeed, the addition of "set so" solves the problem of the error 
"undefined variable" but gives a new error:

##
running QTL in parallel mode
calculating QTL's from parallel vectors
QTL - Error
0.057u 0.043s 0:00.08 112.5% 0+0k 0+48io 0pf+0w
##
In attached files you find error and def files
sincerely

Le sam. 29 mai 2021 à 17:02, Abo, Gavin Sky > a écrit :


When I implemented Prof. Blaha's fix put into WIEN2k 21.1, I took it
as given at:


https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg20660.html



The "so: Undefined variable" suggests I may have been missing
something which Prof. Blaha may have had his personal file when he
tested the change to qtlpara_lapw that never made it into WIEN2k 21.1.


It might be that "set so" needs added, similar to lapw2para_lapw,
near the top of the qtlpara_lapw file like:


set sc
set so                # semicore-switch
set cmplx

You could maybe give that a try to see if it fixes the "so:
Undefined variable" error.  Though, it is also possible another
error will reveal itself after that.


On 5/29/2021 9:02 AM, Laurence Marks wrote:

This might be a recent addition if "-1" in the def, I will leave
it to Peter..


--
--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at
-

#!/bin/tcsh -f
#

set tmp  = .tmp_qtlpara.$$
set tmp2 = .tmp_qtlpara.$$_2
onintr exit
set name= $0
set bin = $name:h   #default directory for WIEN-executables
if !(-d $bin) set bin = .

unalias rm
alias   testinput   'if (! -e \!:1 ||  -z \!:1) goto \!:2'
alias   testerror   'if (! -z \!:1.error) goto error'

set t   = time  
set log = :parallel
set defmach = `hostname`
set updn# spinpolarization switch
set dnup= 'dn'  # spinpolarization switch
set sc  # semicore-switch
set so
set cmplx
set remote = ssh
set init = init:
set res  = residue:

# In this section use 0 to turn of an option, 1 to turn it on, 
# respectively choose a value

set useremote   = 1 # using remote shell to launch processes
setenv DELAY  0.1 # delay launching of processes by n seconds
setenv SLEEPY 1 # additional sleep before checking
set debug   = 0 # set verbosity of debugging output




# and now we look if we should override the defaults
if (-e $bin/parallel_options) then
source $bin/parallel_options
endif


if ( $?USE_REMOTE ) then
set useremote = $USE_REMOTE
endif




if ($#argv < 1) then
echo usage: $0 deffile
exit
endif

while ($#argv)
  switch ($1)
  case -h:
  case -H: 
set help
shift; breaksw
  case -up:
set updn = '-up'
set dnup = '-dn'
shift; breaksw
  case -dn:
set updn = '-dn'
set dnup = '-up'
shift; breaksw
  case -so:
set so = 'so'
shift; breaksw
  default:
set def = $1:r
shift; breaksw
  endsw
end

set exe = $bin/qtl
set exe = qtl

#are we running parallel?
testinput .processes single
echo "running QTL in parallel mode"
echo "RUNNING" >.qtlpara

#before we start, we wipe away all parallel error files
if ( -e qtl.error ) rm *qtl*.error
if ( -e upqtl.error ) rm *qtl*.error
if ( -e dnqtl.error ) rm *qtl*.error

if ( -e qtl_1.error ) rm *qtl_*.error
if ( -e upqtl_1.error 

Re: [Wien] Fwd: test-suite.log Error 1

[Gavin Abo]

This is just to let those that use libxc know that when libxc 5.1.4 is 
released in the near future it will have the "make check" bug fixed:


https://gitlab.com/libxc/libxc/-/issues/318#note_565312189

On 4/24/2021 9:19 AM, Gavin wrote:
If it is just the hyb_mgga_x_js18 functional that you see failing in 
libxc-5.1.2/testsuite/xc-run_testsuite.log, it probably can be ignored 
as long as you are not using the hyb_mgga_x_js18 functional.  The 
testsuite is also failing for me with libxc-5.1.2 and libxc-5.1.3.


I have submitted a report of the error to the libxc developers, which 
should be viewable at the link:


https://gitlab.com/libxc/libxc/-/issues/318

On 4/23/2021 2:14 AM, Ramazan wrote:

Hello,

I could not install the libxcx-5.1.2 software correctly for wien2k. I 
am getting the error showed below. I could not solve this problem.

I am using mkl library.

Thank you in advance for your help.

I used the command below.
./configure CC=c99 FC=ifort -prefix=/.
make
make check (I am getting the error here)



make[3]: Entering directory 
`/truba/home/rkatirci/kutuphaneler/libxc-5.1.2/testsuite'
make[4]: Entering directory 
`/truba/home/rkatirci/kutuphaneler/libxc-5.1.2/testsuite'

FAIL: xc-run_testsuite
 


Testsuite summary for libxc 5.1.2
 


# TOTAL: 1
# PASS:  0
# SKIP:  0
# XFAIL: 0
# FAIL:  1
# XPASS: 0
# ERROR: 0
 


See testsuite/test-suite.log
Please report to li...@tddft.org
 


make[4]: *** [test-suite.log] Error 1
make[4]: Leaving directory 
`/truba/home/rkatirci/kutuphaneler/libxc-5.1.2/testsuite'

make[3]: *** [check-TESTS] Error 2
make[3]: Leaving directory 
`/truba/home/rkatirci/kutuphaneler/libxc-5.1.2/testsuite'

make[2]: *** [check-am] Error 2
make[2]: Leaving directory 
`/truba/home/rkatirci/kutuphaneler/libxc-5.1.2/testsuite'

make[1]: *** [check-recursive] Error 1
make[1]: Leaving directory 
`/truba/home/rkatirci/kutuphaneler/libxc-5.1.2/testsuite'

make: *** [check-recursive] Error 1
(base) -bash-4.2$ libxc@tddft.orgli...@tddft.org

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Re: [Wien] Fwd: test-suite.log Error 1

[Gavin Abo]

If it is just the hyb_mgga_x_js18 functional that you see failing in 
libxc-5.1.2/testsuite/xc-run_testsuite.log, it probably can be ignored 
as long as you are not using the hyb_mgga_x_js18 functional.  The 
testsuite is also failing for me with libxc-5.1.2 and libxc-5.1.3.


I have submitted a report of the error to the libxc developers, which 
should be viewable at the link:


https://gitlab.com/libxc/libxc/-/issues/318

On 4/23/2021 2:14 AM, Ramazan KATIRCI wrote:

Hello,

I could not install the libxcx-5.1.2 software correctly for wien2k. I am 
getting the error showed below. I could not solve this problem.
I am using mkl library.

Thank you in advance for your help.

I used the command below.
./configure CC=c99 FC=ifort -prefix=/.
make
make check (I am getting the error here)



make[3]: Entering directory 
`/truba/home/rkatirci/kutuphaneler/libxc-5.1.2/testsuite'
make[4]: Entering directory 
`/truba/home/rkatirci/kutuphaneler/libxc-5.1.2/testsuite'
FAIL: xc-run_testsuite

Testsuite summary for libxc 5.1.2

# TOTAL: 1
# PASS:  0
# SKIP:  0
# XFAIL: 0
# FAIL:  1
# XPASS: 0
# ERROR: 0

See testsuite/test-suite.log
Please report to li...@tddft.org

make[4]: *** [test-suite.log] Error 1
make[4]: Leaving directory 
`/truba/home/rkatirci/kutuphaneler/libxc-5.1.2/testsuite'
make[3]: *** [check-TESTS] Error 2
make[3]: Leaving directory 
`/truba/home/rkatirci/kutuphaneler/libxc-5.1.2/testsuite'
make[2]: *** [check-am] Error 2
make[2]: Leaving directory 
`/truba/home/rkatirci/kutuphaneler/libxc-5.1.2/testsuite'
make[1]: *** [check-recursive] Error 1
make[1]: Leaving directory 
`/truba/home/rkatirci/kutuphaneler/libxc-5.1.2/testsuite'
make: *** [check-recursive] Error 1
(base) -bash-4.2$ libxc@tddft.orgli...@tddft.org

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Re: [Wien] Fwd: test-suite.log Error 1

[Laurence Marks]

wrong list (not second list). 

Re: [Wien] Fwd: test-suite.log Error 1

[Laurence Marks]

The message says:

See testsuite/test-suite.log
Please report to li...@tddft.org

This is the Wien2k list. While there is a small chance someone can help,
you are fundamentally posting to the second list.

_
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Györgyi
www.numis.northwestern.edu

On Fri, Apr 23, 2021, 03:14 Ramazan KATIRCI 
wrote:

> Hello,
>
> I could not install the libxcx-5.1.2 software correctly for wien2k. I am
> getting the error showed below. I could not solve this problem.
> I am using mkl library.
>
> Thank you in advance for your help.
>
> I used the command below.
> ./configure CC=c99 FC=ifort -prefix=/.
> make
> make check (I am getting the error here)
>
>
>
> make[3]: Entering directory
> `/truba/home/rkatirci/kutuphaneler/libxc-5.1.2/testsuite'
> make[4]: Entering directory
> `/truba/home/rkatirci/kutuphaneler/libxc-5.1.2/testsuite'
> FAIL: xc-run_testsuite
>
> 
> Testsuite summary for libxc 5.1.2
>
> 
> # TOTAL: 1
> # PASS:  0
> # SKIP:  0
> # XFAIL: 0
> # FAIL:  1
> # XPASS: 0
> # ERROR: 0
>
> 
> See testsuite/test-suite.log
> Please report to li...@tddft.org
>
> 
> make[4]: *** [test-suite.log] Error 1
> make[4]: Leaving directory
> `/truba/home/rkatirci/kutuphaneler/libxc-5.1.2/testsuite'
> make[3]: *** [check-TESTS] Error 2
> make[3]: Leaving directory
> `/truba/home/rkatirci/kutuphaneler/libxc-5.1.2/testsuite'
> make[2]: *** [check-am] Error 2
> make[2]: Leaving directory
> `/truba/home/rkatirci/kutuphaneler/libxc-5.1.2/testsuite'
> make[1]: *** [check-recursive] Error 1
> make[1]: Leaving directory
> `/truba/home/rkatirci/kutuphaneler/libxc-5.1.2/testsuite'
> make: *** [check-recursive] Error 1
> (base) -bash-4.2$ libxc@tddft.orgli...@tddft.org
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[Wien] Fwd: test-suite.log Error 1

[Ramazan KATIRCI]

Hello,

I could not install the libxcx-5.1.2 software correctly for wien2k. I am 
getting the error showed below. I could not solve this problem.
I am using mkl library.

Thank you in advance for your help.

I used the command below.
./configure CC=c99 FC=ifort -prefix=/.
make
make check (I am getting the error here)



make[3]: Entering directory 
`/truba/home/rkatirci/kutuphaneler/libxc-5.1.2/testsuite'
make[4]: Entering directory 
`/truba/home/rkatirci/kutuphaneler/libxc-5.1.2/testsuite'
FAIL: xc-run_testsuite

Testsuite summary for libxc 5.1.2

# TOTAL: 1
# PASS:  0
# SKIP:  0
# XFAIL: 0
# FAIL:  1
# XPASS: 0
# ERROR: 0

See testsuite/test-suite.log
Please report to li...@tddft.org

make[4]: *** [test-suite.log] Error 1
make[4]: Leaving directory 
`/truba/home/rkatirci/kutuphaneler/libxc-5.1.2/testsuite'
make[3]: *** [check-TESTS] Error 2
make[3]: Leaving directory 
`/truba/home/rkatirci/kutuphaneler/libxc-5.1.2/testsuite'
make[2]: *** [check-am] Error 2
make[2]: Leaving directory 
`/truba/home/rkatirci/kutuphaneler/libxc-5.1.2/testsuite'
make[1]: *** [check-recursive] Error 1
make[1]: Leaving directory 
`/truba/home/rkatirci/kutuphaneler/libxc-5.1.2/testsuite'
make: *** [check-recursive] Error 1
(base) -bash-4.2$ libxc@tddft.orgli...@tddft.org
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Re: [Wien] Fwd: qtl problem

[sjalali]

 An eigenstate in the relativistic |j, l, s, m_j> basis can be
expanded in terms of the nonrelativistic |l, s, m_l, m_s> using
Clebsh-Gordan coefficients.

For more information see the following notes:
https://sciold.ui.ac.ir/~sjalali/BSc.Students/QM/Chapter_15.pdf
https://sciold.ui.ac.ir/~sjalali/BSc.Students/QM/Chapter_17.pdf

The "qtl" program with qsplit = -1 uses the relativistic |j, l, s,
m_j> basis, while x lapw2 -qtl uses  the nonrelativistic |l, s, m_l,
m_s>. Thus, it is natural that the qtl program with qsplit = -1
couples the spins up and down, as correctly indicated by Peter.

PS: Your post was large and exceeded the limit of the mailing list due
to the size of your attachment.
 

 Quoting Peter Blaha :


Your posting was too big ! Limit the size in future.

Please calculate and plot also the dn spin with lapw2.

The qtl progrem couples the spins according to f5/2 f7/2,
but lapw2 projects out only one spin.

 Weitergeleitete Nachricht 

Von: reyhaneh ebrahimi 
Datum: 30.01.2021, 22:32
An: wien@zeus.theochem.tuwien.ac.at

Dear All
Hi
I am a user of wien2k code v18.2. Now I want to calculate the dos
for f5/2 and f7/2 orbitals using "qtl" program. After executation of
"runsp_lapw -so -in1ef  -cc 0.0001 -p -NI"  with qsplit=0 I used
the  "x qtl -up/dn -so -p -c" command and can calculate dos for them
but when I plot the dos for these orbitals I saw that this is
different from the dos when I used the " x lapw2 -qtl -up/dn -c -so"
command. I attached the figure of them (for up state) in this
question for you. when I used "x qtll -up/dn -so -c " I have two
picks in my graph while I have only one pick in this state (up
state). I am really confused about this subject. It's really my
pleasure that you help me to solving this problem.
thank you very much,
Sincerely yours,
with best regards

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[Wien] Fwd: qtl problem

[Peter Blaha]

Your posting was too big ! Limit the size in future.

Please calculate and plot also the dn spin with lapw2.

The qtl progrem couples the spins according to f5/2 f7/2,
but lapw2 projects out only one spin.

 Weitergeleitete Nachricht 

Von: reyhaneh ebrahimi 
Datum: 30.01.2021, 22:32
An: wien@zeus.theochem.tuwien.ac.at

Dear All
Hi
I am a user of wien2k code v18.2. Now I want to calculate the dos for 
f5/2 and f7/2 orbitals using "qtl" program. After executation of 
"runsp_lapw -so -in1ef  -cc 0.0001 -p -NI"  with qsplit=0 I used the  "x 
qtl -up/dn -so -p -c" command and can calculate dos for them but when I 
plot the dos for these orbitals I saw that this is different from the 
dos when I used the " x lapw2 -qtl -up/dn -c -so" command. I attached 
the figure of them (for up state) in this question for you. when I used 
"x qtll -up/dn -so -c " I have two picks in my graph while I have only 
one pick in this state (up state). I am really confused about this 
subject. It's really my pleasure that you help me to solving this problem.

thank you very much,
Sincerely yours,
with best regards


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Re: [Wien] Fwd: Query regarding the structure generation

[Peter Blaha]

As you wrote, the position Pb/Rb (8k) is an averaged postion of mixed Pb 
and Rb occupation due to disorder.


In a simulation, you cannot have "mixed positions (or high symmetry, but 
you must lower the symmetry.


To create such a structure, enter all position as usually, but for the 
mixed Pb/Rb 8k position, just enter it as pure Pb position.


After this, of course your stoichiometry is wrong. So you must split 
this position into 2, and occupy the proper number of positions with Rb 
instead of Pb. Select the specific Rb positions as "randomly" as 
possible, i.e. make sure they are not "clustered" on one side of the 
cell, or do not form a single layer, ...


nn, sgroup and symmetry will find the proper equivalency and of course 
the resulting space group will be different from the random experimental 
structure.


PS: Eventually you even need a supercell to make an even better "random 
structure".


Am 30.01.2021 um 17:10 schrieb Subhasis Panda:


Dear experts,

I was trying to generate the structure for Rb6Pb5Cl16.  It consists of 
atoms (multiplicity wyckoff letter) Rb1 (4h), Rb2 (4g), Rb3 (2a), Pb1 
(4e), Pb/Rb (8k), Cl1 (16l), Cl2 (8j), Cl3 (4g), Cl4 (4f) and space 
group is P4/mbm. If I generate this structure with this information I am 
getting Rb10Pb12Cl32. I have tried to split the Pb/Rb (8k) into Pb (6 
no) and Rb (2 no), found that nn generates a new struct file and space 
group changes to c2/m.  I am not understanding where I am wrong. Looking 
forward for some help.





Thank you in advance.


--
With regards
Anupriya Nyayban
Ph.D. Scholar
Department of Physics
NIT Silchar

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--
--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
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[Wien] Fwd: Query regarding the structure generation

[Subhasis Panda]

Dear experts,

I was trying to generate the structure for Rb6Pb5Cl16.  It consists of
atoms (multiplicity wyckoff letter) Rb1 (4h), Rb2 (4g), Rb3 (2a), Pb1 (4e),
Pb/Rb (8k), Cl1 (16l), Cl2 (8j), Cl3 (4g), Cl4 (4f) and space group is
P4/mbm. If I generate this structure with this information I am getting
Rb10Pb12Cl32. I have tried to split the Pb/Rb (8k) into Pb (6 no) and Rb (2
no), found that nn generates a new struct file and space group changes to
c2/m.  I am not understanding where I am wrong. Looking forward for some
help.




Thank you in advance.


-- 
With regards
Anupriya Nyayban
Ph.D. Scholar
Department of Physics
NIT Silchar
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[Wien] Fwd: Forward of moderated message

[Peter Blaha]

No, libxc-5.0.0 is not supported. Search the mailing list !

Here was this question from Gavin Abo and the solution:
http://zeus.theochem.tuwien.ac.at/pipermail/wien/2020-June/030838.html
http://zeus.theochem.tuwien.ac.at/pipermail/wien/2020-June/030839.html

The previous version (libxc-4.3.4) works with WIEN2k 19.2.


kcbham...@gmail.com  wrote:

Now I am getting a new error (mentioned below).
Without libxc I could compile Wien2k_19.2 without any issue but with 
LIBXC it gives me error.
I met the same error in the past [1] But I do not remember how I 
compiled it.


I have compiled LIBxc-5.0.0 using the below configure script.
./configure FC=ifort CC=icc --prefix=/home/kcbhamu/soft/libxc-5.0.0

compile.msg is attached herewith.

Please suggest any solution for it.

Thank you
Bhamu


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Re: [Wien] Fwd: Fermi level!

[Laurence Marks]

Are you sure that your structure is correct? Most issues like this are
because you are trying something unreasonable, e.g. you have the wrong
symmetry, combination of atoms etc. Have you checked that your structure is
valence neutral -- if not then it will be metallic not semiconducting in
general.

On Fri, Oct 23, 2020 at 12:35 PM abderrazek khireddine 
wrote:

> Yes, I've used TEMP again, same problem.
>
> -- Forwarded message -
> من: Peter Blaha 
> ‪Date: الجمعة، 23 أكتوبر، 2020 17:45‬
> Subject: Re: Fermi level!
> To: abderrazek khireddine 
>
>
> Did you use TEMP instead of TETRA ???
>
>
> PS: Please use the mailing list for questions, not my personal email.
>
> Regards
>
> Am 23.10.2020 um 17:32 schrieb abderrazek khireddine:
> > Hi.
> > The Fermi level is usually at VBM for semiconductors within wien2k. But
> > as for my calculations, it was above CBM, which negatively affected the
> > optical properties. How to change the Fermi level to VBM exactly.
> > best regardes
>
> --
> --
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
> Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
> 
> WWW:
>
> http://www.imc.tuwien.ac.at/tc_blaha-
> 
>
> ___
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-- 
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu
Corrosion in 4D: www.numis.northwestern.edu/MURI
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Re: [Wien] Fwd: Fermi level!

[Peter Blaha]

Of course. With TEMP EF is NOT at the VBM but usually in the gap.

With TETRA EF should be at the VBM. In very fewcases it could be at the 
CBM due to "rounding" problems.


Check (or send) the "band-ranges" and their occupations printed in case.scf2

Am 23.10.2020 um 19:34 schrieb abderrazek khireddine:

Yes, I've used TEMP again, same problem.

-- Forwarded message -
من: *Peter Blaha* >

‪Date: الجمعة، 23 أكتوبر، 2020 17:45‬
Subject: Re: Fermi level!
To: abderrazek khireddine mailto:aalar...@gmail.com>>


Did you use TEMP instead of TETRA ???


PS: Please use the mailing list for questions, not my personal email.

Regards

Am 23.10.2020 um 17:32 schrieb abderrazek khireddine:
 > Hi.
 > The Fermi level is usually at VBM for semiconductors within wien2k. But
 > as for my calculations, it was above CBM, which negatively affected the
 > optical properties. How to change the Fermi level to VBM exactly.
 > best regardes

--
--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.at   
   WIEN2k: http://www.wien2k.at

WWW:
http://www.imc.tuwien.ac.at/tc_blaha- 




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--
--
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Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
WWW: 
http://www.imc.tuwien.ac.at/tc_blaha- 


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[Wien] Fwd: Fermi level!

[abderrazek khireddine]

Yes, I've used TEMP again, same problem.

-- Forwarded message -
من: Peter Blaha 
‪Date: الجمعة، 23 أكتوبر، 2020 17:45‬
Subject: Re: Fermi level!
To: abderrazek khireddine 


Did you use TEMP instead of TETRA ???


PS: Please use the mailing list for questions, not my personal email.

Regards

Am 23.10.2020 um 17:32 schrieb abderrazek khireddine:
> Hi.
> The Fermi level is usually at VBM for semiconductors within wien2k. But
> as for my calculations, it was above CBM, which negatively affected the
> optical properties. How to change the Fermi level to VBM exactly.
> best regardes

-- 
--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
WWW:
http://www.imc.tuwien.ac.at/tc_blaha-
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Re: [Wien] Fwd: Fwd: how to set a particular sequence of k-path

[fatima DFT]

On Sun, Oct 18, 2020, 02:11 Peter Blaha 
wrote:

> But your k-mesh is different from that of the paper.

No, I took the symmetry points according to paper. I have 500 total
k-points so it has some point in between X-Y and others.

>
> You have a couple of k-points between X and Y (and others=, while in the
> paper there are none.


Yes Sir this is what I was asking for.

If you really want to reproduce his nonsense k-mesh, than you have to
> delete these k-points from case.klist_band.


Oka Sir, I got the point.

Am 17.10.2020 um 18:49 schrieb fatima DFT:
> >
> >
> > -- Forwarded message -
> > From: *fatima DFT* mailto:fatimad...@gmail.com>>
> > Date: Sat, Oct 17, 2020 at 10:15 PM
> > Subject: Re: [Wien] Fwd: how to set a particular sequence of k-path
> > To: A Mailing list for WIEN2k users  > <mailto:wien@zeus.theochem.tuwien.ac.at>>
> >
> >
> > I wanted to reproduce the data from a research paper and the authors
> > have followed the path that I have mentioned in my previous post and
> > sent you a plot for the same.
> >
> > Attached is the ps file.
> >
> >
> > On Sat, Oct 17, 2020 at 9:59 PM Peter Blaha
> > mailto:pbl...@theochem.tuwien.ac.at>>
> wrote:
> >
> > First of all I don't understand your choice of the k-path.
> >
> > G-X and Y-G
> > G-T and U-G and G-V
> >
> > are identical (equivalent) directions and the bandstructures are the
> > same.  Why would one plot this ?
> >
> > You can use only the unique directions (X-G-Z-R-G_T), but twice as
> many
> > points to make crossings/non-crossings more clesar.
> >
> > In any case, a wien2k band structure makes small empty space when a
> > discontinuity (like Z-R) occurs and usually labels both k-points.
> > How does the ps file look like ?
> >
> > Am 17.10.2020 um 18:08 schrieb fatima DFT:
> >  > Dear Sir
> >  > Thank you very much for your answer in the mailing list.
> >  >
> >  >
> >  > I have tried to send an image in the mailing list for a clear
> >  > explanation but may be due to file size issue it failed with
> > below
> >  > message:
> >  >
> >  >
> >  > Your message to Wien awaits moderator approval.
> >  >
> >  > So I am sending you my email here. You can reply in the mailing
> list.
> >  >
> >  > *What I am asking is attached here. I am not getting some high
> > symmetry
> >  > points at a particular point.*
> >  > *See X|Y ; Z|R; T|U points.*
> >  >
> >  > -- Forwarded message -
> >  > From: *fatima DFT*  > <mailto:fatimad...@gmail.com> <mailto:fatimad...@gmail.com
> > <mailto:fatimad...@gmail.com>>>
> >  > Date: Sat, Oct 17, 2020 at 9:32 PM
> >  > Subject: Re: [Wien] how to set a particular sequence of k-path
> >  > To: A Mailing list for WIEN2k users
> >  > <mailto:wien@zeus.theochem.tuwien.ac.at>
> >  > <mailto:wien@zeus.theochem.tuwien.ac.at
> > <mailto:wien@zeus.theochem.tuwien.ac.at>>>
> >  >
> >  >
> >  > Thank you Sir for your response
> >  >
> >  > What I am asking is attached here. I am not getting some high
> > symmetry
> >  > points at a particular point.
> >  > See X|Y ; Z|R; T|U points.
> >  >
> >  > Thank You
> >  > Fatima
> >  >
> >  > On Fri, Oct 16, 2020 at 10:39 PM Peter Blaha
> >  >  > <mailto:pbl...@theochem.tuwien.ac.at>
> > <mailto:pbl...@theochem.tuwien.ac.at
> > <mailto:pbl...@theochem.tuwien.ac.at>>> wrote:
> >  >
> >  > You put all your k-points into case.klist_band (or let
> > xcrysden do it
> >  > for you.
> >  >
> >  > The you run the bandstructure task in w2web or from the
> > command line:
> >  >
> >  > x lapw1 -band
> >  > x spaghetti   (it creates case.insp if not present)
> >  > edit case.insp  and put EF into it. Also select
> > lines/dots/color,...)
> >  > x spaghetti
> >  > It produces a plot   case.sphaghetti_ps with vertical lines.
> >  > Alternatively

Re: [Wien] Fwd: Fwd: how to set a particular sequence of k-path

[Peter Blaha]

But your k-mesh is different from that of the paper.

You have a couple of k-points between X and Y (and others=, while in the 
paper there are none.


If you really want to reproduce his nonsense k-mesh, than you have to 
delete these k-points from case.klist_band.


Am 17.10.2020 um 18:49 schrieb fatima DFT:



-- Forwarded message -
From: *fatima DFT* mailto:fatimad...@gmail.com>>
Date: Sat, Oct 17, 2020 at 10:15 PM
Subject: Re: [Wien] Fwd: how to set a particular sequence of k-path
To: A Mailing list for WIEN2k users <mailto:wien@zeus.theochem.tuwien.ac.at>>



I wanted to reproduce the data from a research paper and the authors 
have followed the path that I have mentioned in my previous post and 
sent you a plot for the same.


Attached is the ps file.


On Sat, Oct 17, 2020 at 9:59 PM Peter Blaha 
mailto:pbl...@theochem.tuwien.ac.at>> wrote:


First of all I don't understand your choice of the k-path.

G-X and Y-G
G-T and U-G and G-V

are identical (equivalent) directions and the bandstructures are the
same.  Why would one plot this ?

You can use only the unique directions (X-G-Z-R-G_T), but twice as many
points to make crossings/non-crossings more clesar.

In any case, a wien2k band structure makes small empty space when a
discontinuity (like Z-R) occurs and usually labels both k-points.
How does the ps file look like ?

Am 17.10.2020 um 18:08 schrieb fatima DFT:
 > Dear Sir
 > Thank you very much for your answer in the mailing list.
 >
 >
 >     I have tried to send an image in the mailing list for a clear
 >     explanation but may be due to file size issue it failed with
below
 >     message:
 >
 >
 >     Your message to Wien awaits moderator approval.
 >
 > So I am sending you my email here. You can reply in the mailing list.
 >
 > *What I am asking is attached here. I am not getting some high
symmetry
 > points at a particular point.*
 > *See X|Y ; Z|R; T|U points.*
 >
 > -- Forwarded message -
 > From: *fatima DFT* mailto:fatimad...@gmail.com> <mailto:fatimad...@gmail.com
<mailto:fatimad...@gmail.com>>>
 > Date: Sat, Oct 17, 2020 at 9:32 PM
 > Subject: Re: [Wien] how to set a particular sequence of k-path
 > To: A Mailing list for WIEN2k users
mailto:wien@zeus.theochem.tuwien.ac.at>
 > <mailto:wien@zeus.theochem.tuwien.ac.at
<mailto:wien@zeus.theochem.tuwien.ac.at>>>
 >
 >
 > Thank you Sir for your response
 >
 > What I am asking is attached here. I am not getting some high
symmetry
 > points at a particular point.
 > See X|Y ; Z|R; T|U points.
 >
 > Thank You
 > Fatima
 >
 > On Fri, Oct 16, 2020 at 10:39 PM Peter Blaha
 > mailto:pbl...@theochem.tuwien.ac.at>
<mailto:pbl...@theochem.tuwien.ac.at
<mailto:pbl...@theochem.tuwien.ac.at>>> wrote:
 >
 >     You put all your k-points into case.klist_band (or let
xcrysden do it
 >     for you.
 >
 >     The you run the bandstructure task in w2web or from the
command line:
 >
 >     x lapw1 -band
 >     x spaghetti   (it creates case.insp if not present)
 >     edit case.insp  and put EF into it. Also select
lines/dots/color,...)
 >     x spaghetti
 >     It produces a plot   case.sphaghetti_ps with vertical lines.
 >     Alternatively, you can use xmgrace to plot the agr file (also
with
 >     vertical lines).
 >
 >     If you really want to use case.spaghetti_ene and plot it with
gnuplot,
 >     you have to write it yourself. But I would hardly know why
you want to
 >     do this.
 >
 >     Am 16.10.2020 um 17:57 schrieb fatima DFT:
 >      > Dear Sir
 >      > How I can choose k-path like below
 >      > Γ—X|Y—Γ—Z|R—Γ—T|U—Γ—V
 >      >
 >      > I mean the vertical lines.
 >      >
 >      > I got all the points in BZ but I am wondering how these
vertical
 >     lines
 >      > are defined.
 >      >
 >      > Thank you very much
 >      >
 >      > Fatima
 >      >
 >      > ___
 >      > Wien mailing list
 >      > Wien@zeus.theochem.tuwien.ac.at
<mailto:Wien@zeus.theochem.tuwien.ac.at>
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 >      > SEARCH the MAILING-LIST at:
 >
  

Re: [Wien] Fwd: how to set a particular sequence of k-path

[Peter Blaha]

First of all I don't understand your choice of the k-path.

G-X and Y-G
G-T and U-G and G-V

are identical (equivalent) directions and the bandstructures are the 
same.  Why would one plot this ?


You can use only the unique directions (X-G-Z-R-G_T), but twice as many 
points to make crossings/non-crossings more clesar.


In any case, a wien2k band structure makes small empty space when a 
discontinuity (like Z-R) occurs and usually labels both k-points.

How does the ps file look like ?

Am 17.10.2020 um 18:08 schrieb fatima DFT:

Dear Sir
Thank you very much for your answer in the mailing list.


I have tried to send an image in the mailing list for a clear
explanation but may be due to file size issue it failed with below
message:


Your message to Wien awaits moderator approval.

So I am sending you my email here. You can reply in the mailing list.

*What I am asking is attached here. I am not getting some high symmetry 
points at a particular point.*

*See X|Y ; Z|R; T|U points.*

-- Forwarded message -
From: *fatima DFT* mailto:fatimad...@gmail.com>>
Date: Sat, Oct 17, 2020 at 9:32 PM
Subject: Re: [Wien] how to set a particular sequence of k-path
To: A Mailing list for WIEN2k users >



Thank you Sir for your response

What I am asking is attached here. I am not getting some high symmetry 
points at a particular point.

See X|Y ; Z|R; T|U points.

Thank You
Fatima

On Fri, Oct 16, 2020 at 10:39 PM Peter Blaha 
mailto:pbl...@theochem.tuwien.ac.at>> wrote:


You put all your k-points into case.klist_band (or let xcrysden do it
for you.

The you run the bandstructure task in w2web or from the command line:

x lapw1 -band
x spaghetti   (it creates case.insp if not present)
edit case.insp  and put EF into it. Also select lines/dots/color,...)
x spaghetti
It produces a plot   case.sphaghetti_ps with vertical lines.
Alternatively, you can use xmgrace to plot the agr file (also with
vertical lines).

If you really want to use case.spaghetti_ene and plot it with gnuplot,
you have to write it yourself. But I would hardly know why you want to
do this.

Am 16.10.2020 um 17:57 schrieb fatima DFT:
 > Dear Sir
 > How I can choose k-path like below
 > Γ—X|Y—Γ—Z|R—Γ—T|U—Γ—V
 >
 > I mean the vertical lines.
 >
 > I got all the points in BZ but I am wondering how these vertical
lines
 > are defined.
 >
 > Thank you very much
 >
 > Fatima
 >
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 >

-- 
--

Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.at
    WIEN2k: http://www.wien2k.at
WWW:

http://www.imc.tuwien.ac.at/tc_blaha-


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--
--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
WWW: 
http://www.imc.tuwien.ac.at/tc_blaha- 


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[Wien] Fwd: Postdoc ad mailing list

[Peter Blaha]

 Weitergeleitete Nachricht 
Betreff:Postdoc ad mailing list
Datum:  Mon, 12 Oct 2020 09:58:21 -0700
Von:Antia S. Botana 
An: Peter Blaha 



Postdoctoral position in Theoretical Condensed Matter Physics.

The Department of Physics at Arizona State University invites 
applications for a post-doctoral position in Condensed Matter Theory in 
the group of Prof. Antia Botana. Starting date is as early as January 
1st 2021. The position is for one year with the possibility of renewal 
up to one more year. Preference will be given to candidates with 
expertise and strong interests in density functional theory, dynamical 
mean-field theory, strongly correlated electron systems, and magnetic 
properties. Full consideration will be given to applications received 
before November 15, 2020. Applications will be considered thereafter 
until the position is filled. Applications should include a CV (with 
list of publications) and a statement of research interests. 
Additionally, candidates must arrange for two letters of recommendation 
to be submitted. To apply, email your documents to antia.bot...@asu.edu 
. Further information about the position 
can be obtained from Antia Botana, antia.bot...@asu.edu 



Thanks in advance!
Antia
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Re: [Wien] Fwd: Regarding the warning in total energy

[Laurence Marks]

You can ignore this.

On Sun, Sep 6, 2020 at 10:01 AM Subhasis Panda 
wrote:

>
> -- Forwarded message -
> From: Anupriya Nyayban 
> Date: Sun, 6 Sep 2020, 19:38
> Subject: Regarding the warning in total energy
> To: Subhasis Panda 
>
>
> Dear experts,
>
> I was calculating SCF for a perovskite material consisting of 20 atoms.
> While RKmax and k values are set to 8 and 300 respectively, i have found
> warnings in total energy. The warnings in SCF files are provided below.
> Could you please suggest me what could be the possible reason.
>
>
>
> :WARN : P(J,JATOM) almost zero. Shifted Energy by -0.05 down to 0.3237
> :WARN : P(J,JATOM) almost zero. Shifted Energy by -0.05 down to 0.3240
> :WARN : P(J,JATOM) almost zero. Shifted Energy by -0.05 down to 0.3239
>
>
>
> With regards
>
> ___
> Wien mailing list
> Wien@zeus.theochem.tuwien.ac.at
>
> https://urldefense.com/v3/__http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien__;!!Dq0X2DkFhyF93HkjWTBQKhk!HCrMeASyuwCXC1M5IChcswN_IJnWtv8PEfxuXk8mrZaOrd2_uvuZtrvBsWtXjPiM-37tuQ$
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-- 
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu
Corrosion in 4D: www.numis.northwestern.edu/MURI
Co-Editor, Acta Cryst A
"Research is to see what everybody else has seen, and to think what nobody
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[Wien] Fwd: Regarding the warning in total energy

[Subhasis Panda]

-- Forwarded message -
From: Anupriya Nyayban 
Date: Sun, 6 Sep 2020, 19:38
Subject: Regarding the warning in total energy
To: Subhasis Panda 


Dear experts,

I was calculating SCF for a perovskite material consisting of 20 atoms.
While RKmax and k values are set to 8 and 300 respectively, i have found
warnings in total energy. The warnings in SCF files are provided below.
Could you please suggest me what could be the possible reason.



:WARN : P(J,JATOM) almost zero. Shifted Energy by -0.05 down to 0.3237
:WARN : P(J,JATOM) almost zero. Shifted Energy by -0.05 down to 0.3240
:WARN : P(J,JATOM) almost zero. Shifted Energy by -0.05 down to 0.3239



With regards
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[Wien] Fwd: Re: Error in running spin-orbit coupling

[Peter Blaha]

 Weitergeleitete Nachricht 
Betreff: Re: Error in running spin-orbit coupling
Datum: Tue, 19 May 2020 09:21:11 +0200
Von: Peter Blaha 
An: A Mailing list for WIEN2k users 

The error is obviously in case.inso:

The magnetization direction cannot be 0 0 0. This does not specify a 
direction (I'v e not tested, but would expect it gives even some error 
during initialization).


Anyway rerun   init_so  with eg. (0 0 1) or another desired direction. 
Please note, for magnetic systems results may depend on this choice.




 Weitergeleitete Nachricht 
Betreff: Forward of moderated message
Datum: Tue, 19 May 2020 09:11:13 +0200
Von: wien-boun...@zeus.theochem.tuwien.ac.at
An: pbl...@zeus.theochem.tuwien.ac.at


The calculation without including SOC works properly. I then used 
initso_lapw and have the following input for the .inso file:



- top of file: SrIrO3.inso -

WFFIL

  400llmax, ipr, kpot

  -121.5Emin, Emax

  000h, k, l (direction of magnetization)

  2number of atoms with RLO

  30.30.001 CONTatom-number, E-parameter for RLO

  40.30.001 CONT

  71256789number of atoms 
without SO, atomnumbers


- bottom of file -


After running the SCF cycle with include_so checked, I have an error 
message in the STDOUT after lapwso as shown in attachment 2.





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Re: [Wien] Fwd: Re: Components of spin momentum in crystal coordinate system

[Artem Tarasov]

Dear P. Blaha

Thank you for your help.

I would like to notice that I can see lines with label :SPI001 only in 
the case in which
I don't change the "r-index, (l,s)index" and leave zero values for 
them.
Earlier I had used RINDEX=1 LSINDEX=2 and got only :XOP lines in the 
case.scfdmup file.


Sincerely yours,
Artem Tarasov
Department of Solid State Electronics
SPSU.
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Re: [Wien] Fwd: Re: Components of spin momentum in crystal coordinate system

[Peter Blaha]

Look into the case.scfdmup file. Last line with label :SPI001 contains 
sx,sy,sz.


On 2/25/20 1:49 AM, Artem Tarasov wrote:

Dear P. Blaha

Now I understand that I was wrong about a location of the spin texture 
information (sx,sy,sz).
I thought that the ":XOP" line in .outputdm is exactly what I need, but 
now I see my obvious error.
In this file I can find only matrix representations of sx, sy and sz, 
but not their absolute values.
Could you kindly explain me how I can extract these values from output 
files of lapwdm?


Sincerely yours,
Artem Tarasov
Department of Solid State Electronics
SPSU.
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--

  P.Blaha
--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at/TC_Blaha
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[Wien] Fwd: Re: Components of spin momentum in crystal coordinate system

[Peter Blaha]

It is a bit tedious, but of course you can always run

x lapw2 -so -up -all emin emax
x lapwdm -up -so

and set emin emax such that only one eigenvalue is included.


 Forwarded Message 
Subject: 	Re: [Wien] Components of spin momentum in crystal coordinate 
system

Date:   Thu, 20 Feb 2020 03:48:34 +0300
From:   Артем Тарасов 
To: pbl...@theochem.tuwien.ac.at 



Dear P. Blaha

Thank you very much!

If you don't mind, I would like to resolve my last question about this 
topic.


My current task consist in determination of Sx, Sy, Sz values for a 
certain state psi_{k,n}.


I can choose a single k-point (in case.klist), but I obliged to do 
summing in some energy range (Emin,Ef) for calculating the population 
matrix.


Is there a way to reduce this range to a single point of a given energy 
for calculation of corresponding Sx, Sy, Sz values?


Sincerely yours,

Artem Tarasov

Department of Solid State Electronics

SPSU.

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[Wien] Fwd: Ghostband error in lapw2

[Biswajit Mandal]

Dear Wien2k user,

I have started volume optimization of Na0.5FeSnO4 compound. The struct file
for the same is as follows:

Na0.5FS_VASP_VOPT

P   LATTICE,NONEQUIV.ATOMS: 26

MODE OF CALC=RELA unit=bohr

 17.844818  5.954747 21.085543 90.00 90.00 90.00

ATOM  -1: X=0.22149951 Y=0.2500 Z=0.84927462

  MULT= 1  ISPLIT= 8

Na1NPT=  781  R0=0.0001 RMT=2.1300   Z: 11.000

LOCAL ROT MATRIX:0.000 1.000 0.000

 0.000 0.000 1.000

 1.000 0.000 0.000

ATOM  -2: X=0.77850183 Y=0.7502 Z=0.15072562

  MULT= 1  ISPLIT= 8

Na2NPT=  781  R0=0.0001 RMT=2.1300   Z: 11.000

LOCAL ROT MATRIX:0.000 1.000 0.000

 0.000 0.000 1.000

 1.000 0.000 0.000

ATOM  -3: X=0.05394913 Y=0.2500 Z=0.61101998

  MULT= 1  ISPLIT= 8

Fe3NPT=  781  R0=0.5000 RMT=1.9100   Z: 26.000

LOCAL ROT MATRIX:0.000 1.000 0.000

 0.000 0.000 1.000

 1.000 0.000 0.000

ATOM  -4: X=0.94604672 Y=0.7502 Z=0.38898115

  MULT= 1  ISPLIT= 8

Fe4NPT=  781  R0=0.5000 RMT=1.9100   Z: 26.000

LOCAL ROT MATRIX:0.000 1.000 0.000

 0.000 0.000 1.000

 1.000 0.000 0.000

ATOM  -5: X=0.42855528 Y=0.7502 Z=0.11452696

  MULT= 1  ISPLIT= 8

Sn5NPT=  781  R0=0.1000 RMT=1.9000   Z: 50.000

LOCAL ROT MATRIX:0.000 1.000 0.000

 0.000 0.000 1.000

 1.000 0.000 0.000

ATOM  -6: X=0.57145000 Y=0.2500 Z=0.88546750

  MULT= 1  ISPLIT= 8

Sn6NPT=  781  R0=0.1000 RMT=1.9000   Z: 50.000

LOCAL ROT MATRIX:0.000 1.000 0.000

 0.000 0.000 1.000

 1.000 0.000 0.000

ATOM  -7: X=0.06494895 Y=0.2500 Z=0.10413622

  MULT= 1  ISPLIT= 8

Fe7NPT=  781  R0=0.5000 RMT=1.9100   Z: 26.000

LOCAL ROT MATRIX:0.000 1.000 0.000

 0.000 0.000 1.000

 1.000 0.000 0.000

ATOM  -8: X=0.93505100 Y=0.7502 Z=0.89586563

  MULT= 1  ISPLIT= 8

Fe8NPT=  781  R0=0.5000 RMT=1.9100   Z: 26.000

LOCAL ROT MATRIX:0.000 1.000 0.000

 0.000 0.000 1.000

 1.000 0.000 0.000

ATOM  -9: X=0.40597587 Y=0.7502 Z=0.60361527

  MULT= 1  ISPLIT= 8

Sn9NPT=  781  R0=0.1000 RMT=1.9000   Z: 50.000

LOCAL ROT MATRIX:0.000 1.000 0.000

 0.000 0.000 1.000

 1.000 0.000 0.000

ATOM -10: X=0.59403854 Y=0.2500 Z=0.39638711

  MULT= 1  ISPLIT= 8

Sn10   NPT=  781  R0=0.1000 RMT=1.9000   Z: 50.000

LOCAL ROT MATRIX:0.000 1.000 0.000

 0.000 0.000 1.000

 1.000 0.000 0.000

ATOM -11: X=0.29842410 Y=0.2500 Z=0.16036624

  MULT= 1  ISPLIT= 8

O 11   NPT=  781  R0=0.0001 RMT=1.6300   Z:  8.000

LOCAL ROT MATRIX:0.000 1.000 0.000

 0.000 0.000 1.000

 1.000 0.000 0.000

ATOM -12: X=0.70157304 Y=0.7502 Z=0.83963583

  MULT= 1  ISPLIT= 8

O 12   NPT=  781  R0=0.0001 RMT=1.6300   Z:  8.000

LOCAL ROT MATRIX:0.000 1.000 0.000

 0.000 0.000 1.000

 1.000 0.000 0.000

ATOM -13: X=0.20307962 Y=0.7502 Z=0.65544541

  MULT= 1  ISPLIT= 8

O 13   NPT=  781  R0=0.0001 RMT=1.6300   Z:  8.000

LOCAL ROT MATRIX:0.000 1.000 0.000

 0.000 0.000 1.000

 1.000 0.000 0.000

ATOM -14: X=0.79691860 Y=0.2500 Z=0.34455469

  MULT= 1  ISPLIT= 8

O 14   NPT=  781  R0=0.0001 RMT=1.6300   Z:  8.000

LOCAL ROT MATRIX:0.000 1.000 0.000

 0.000 0.000 1.000

 1.000 0.000 0.000

ATOM -15: X=0.38605825 Y=0.2500 Z=0.47610866

  MULT= 1  ISPLIT= 8

O 15   NPT=  781  R0=0.0001 RMT=1.6300   Z:  8.000

LOCAL ROT MATRIX:0.000 1.000 0.000

 0.000 0.000 1.000

 1.000 0.000 0.000

ATOM -16: X=0.61393749 Y=0.7502 Z=0.52388959

  MULT= 1  ISPLIT= 8

O 16   NPT=  781  

[Wien] Fwd: Ghost band error appeared after adding U to Sn for SnO2

[shamik chakrabarti]

-- Forwarded message -
From: shamik chakrabarti 
Date: Sat, 25 Jan 2020 at 14:33
Subject: Ghost band error appeared after adding U to Sn for SnO2
To: A Mailing list for WIEN2k users 


Dear Wien2k users,

 We have successfully completed the simulation of
SnS2 with GGA. However, the simulation show zero bandgap. Hence, we have
applied U=9 eV ( Ref:

 Phys. Chem. Chem. Phys., 2016, 18, 318) to d orbital of Sn.. The
simulation then get stuck with ghostband error. I am sending the struct
file, scf2 file & output2 file herewith this mail.

Looking forward to your reply. Thanks in advance.

with regards,


-- 
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India


-- 
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India


SnS2_dos_GGAU.scf2dn
Description: Binary data


SnS2_dos_GGAU.scf2up
Description: Binary data


SnS2_dos_GGAU.struct
Description: Binary data
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Re: [Wien] Fwd: Fwd: Band Edge position

[Subhasis Panda]

Thank you very much Prof. Gavin Abo & Prof. Peter Blaha.
I'll check those references.
Regards
Subhasis

On Sat, 21 Dec 2019, 13:55 Gavin Abo,  wrote:

> You might have a look at Eqn (6) in [1].  It looks like that is used as
> the E_CB equation in [2].  Look in [3] how pHzpc - pH = 0 in Eqn (1)
> simplifies to Eqn (2).
>
> There are three methods to determine band edge positions.  Second method
> of first principle has large discrepancies between calculated and measured
> values.  Third method of simple approach of Butler and Ginley used in [1,2]
> gives reasonable results [4], which validity was demonstrated on 11 oxides
> [5,6].  The method popularized by the paper of Xu and Schoonen [7]. The
> absolute electronegativity changes with the atoms and its elements [8,9].
>
>
> [1] https://doi.org/10.2138/am-2000-0416
> [2] http://www.rsc.org/suppdata/cp/c4/c4cp03494e/c4cp03494e1.pdf
> [3] http://www.rsc.org/suppdata/c7/cy/c7cy00393e/c7cy00393e1.pdf
> [4] https://doi.org/10.1016/j.jksus.2014.06.002
> [5]
> https://pubs.rsc.org/en/content/articlelanding/2014/CP/c3cp54589j#!divAbstract
> [6] https://doi.org/10.1063/1.5041784
> [7] http://www.rsc.org/suppdata/cc/c2/c2cc31398g/c2cc31398g.pdf
> [8] https://doi.org/10.1016/j.ceramint.2018.01.064
> [9]
> https://www.researchgate.net/post/How_can_I_calculate_absolute_electronegativity_of_CuAl2O4
>
> On 12/20/2019 9:58 AM, Subhasis Panda wrote:
>
>
>
> ---
>
> Dear Experts,
>
> I wanted to calculate the absolute band edge energies for RbPbI_3 compound
> only (not any interface like RbPbI3 and TiO2 interface) in the orthorhombic
> phase. As already suggested, it's a computationally costly work and we
> don't have enough computational facility also in our institute. I was
> searching in the internet and got the following information. Looking
> forward to your expert opinion.
>
>
> In the following reference, using Eqn 1(a) & (b) can we estimate that? It
> requires absolute electronegativity of the semiconductor and the band gap.
> https://doi.org/10.2138/am-2000-0416
>
> whereas in the following reference, the expressions are a little different.
> http://www.rsc.org/suppdata/cp/c4/c4cp03494e/c4cp03494e1.pdf
>
> Are these two expressions referring to the same thing?  If not which one
> shall we use. I've one more query, does  absolute electronegativity of a
> material (semiconductor) changes with its crystal structure type (like bcc,
> fcc)?
>
> Looking forward to your reply.
> Thank you and best regards
> Subhasis
>
>
> On Fri, Dec 6, 2019 at 12:57 AM Peter Blaha 
> wrote:
>
>> This is not such a simple task. You will have to create a supercell
>> simulating the interface between the two materials.
>>
>> The answer can change depending how you form the interface. Furthermore
>> this can be a complicated task, as the periodicity must fit and one has
>> to test/define various surfaces/interfaces (except if 2 materials happen
>> to grow nicely epitaxically).
>>
>> A simpler but much less accurate approach is to do 2 independent surface
>> slab calculations with sufficient vacuum. From the difference of EF and
>> the coulomb potential in the middle of the vacuum (:VZERO) you get an
>> absolute band edge (actually this is the work function in a solid).
>> However, this method neglects band bending, charge transfer or dipole
>> formations at the interface, which could completely spoil the answer.
>>
>> Am 05.12.2019 um 11:27 schrieb Subhasis Panda:
>> >
>> >
>> > -- Forwarded message -
>> > From: *Subhasis Panda* > > >
>> > Date: Wed, Dec 4, 2019 at 2:31 PM
>> > Subject: Band Edge position
>> > To: A Mailing list for WIEN2k users > > >
>> >
>> >
>> >
>> > Dear experts,
>> > How can I estimate the absolute band edge position (CB/VB) of a
>> > semiconductor using Wien2k?
>> > The attached figure is what I'm trying to get.
>> > Looking forward to your kind help.
>> >
>> > --
>> >
>> >
>> >
>> > Best regards,
>> > 
>> > Subhasis Panda
>> > Assistant Professor
>> > Department of Physics
>> > National Institute of Technology Silchar
>> > Assam, India  - 788010.
>> >
>> > -
>> >
>> >
>> > --
>> >
>> >
>> >
>> > Best regards,
>> > 
>> > Subhasis Panda
>> > Assistant Professor
>> > Department of Physics
>> > National Institute of Technology Silchar
>> > Assam, India  - 788010.
>> >
>> > -
>> >
>> > ___
>> > Wien mailing list
>> > Wien@zeus.theochem.tuwien.ac.at
>> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>> > SEARCH the MAILING-LIST at:
>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>> >
>>
>> --
>> --
>> 

Re: [Wien] Fwd: Fwd: Band Edge position

[Peter Blaha]

For ab inito calculations check out eg:
https://doi.org/10.1021/jp508880y

Am 21.12.2019 um 09:25 schrieb Gavin Abo:
You might have a look at Eqn (6) in [1].  It looks like that is used as 
the E_CB equation in [2].  Look in [3] how pHzpc - pH = 0 in Eqn (1) 
simplifies to Eqn (2).


There are three methods to determine band edge positions.  Second method 
of first principle has large discrepancies between calculated and 
measured values.  Third method of simple approach of Butler and Ginley 
used in [1,2] gives reasonable results [4], which validity was 
demonstrated on 11 oxides [5,6].  The method popularized by the paper of 
Xu and Schoonen [7]. The absolute electronegativity changes with the 
atoms and its elements [8,9].



[1] https://doi.org/10.2138/am-2000-0416
[2] http://www.rsc.org/suppdata/cp/c4/c4cp03494e/c4cp03494e1.pdf
[3] http://www.rsc.org/suppdata/c7/cy/c7cy00393e/c7cy00393e1.pdf
[4] https://doi.org/10.1016/j.jksus.2014.06.002
[5] 
https://pubs.rsc.org/en/content/articlelanding/2014/CP/c3cp54589j#!divAbstract

[6] https://doi.org/10.1063/1.5041784
[7] http://www.rsc.org/suppdata/cc/c2/c2cc31398g/c2cc31398g.pdf
[8] https://doi.org/10.1016/j.ceramint.2018.01.064
[9] 
https://www.researchgate.net/post/How_can_I_calculate_absolute_electronegativity_of_CuAl2O4


On 12/20/2019 9:58 AM, Subhasis Panda wrote:



---

Dear Experts,

I wanted to calculate the absolute band edge energies for RbPbI_3 
compound only (not any interface like RbPbI3 and TiO2 interface) in 
the orthorhombic phase. As already suggested, it's a computationally 
costly work and we don't have enough computational facility also in 
our institute. I was searching in the internet and got the following 
information. Looking forward to your expert opinion.



In the following reference, using Eqn 1(a) & (b) can we estimate that? 
It requires absolute electronegativity of the semiconductor and the 
band gap.

https://doi.org/10.2138/am-2000-0416

whereas in the following reference, the expressions are a little 
different.

http://www.rsc.org/suppdata/cp/c4/c4cp03494e/c4cp03494e1.pdf

Are these two expressions referring to the same thing?  If not which 
one shall we use. I've one more query, does absolute electronegativity 
of a material (semiconductor) changes with its crystal structure type 
(like bcc, fcc)?


Looking forward to your reply.
Thank you and best regards
Subhasis


On Fri, Dec 6, 2019 at 12:57 AM Peter Blaha 
mailto:pbl...@theochem.tuwien.ac.at>> 
wrote:


This is not such a simple task. You will have to create a supercell
simulating the interface between the two materials.

The answer can change depending how you form the interface.
Furthermore
this can be a complicated task, as the periodicity must fit and
one has
to test/define various surfaces/interfaces (except if 2 materials
happen
to grow nicely epitaxically).

A simpler but much less accurate approach is to do 2 independent
surface
slab calculations with sufficient vacuum. From the difference of
EF and
the coulomb potential in the middle of the vacuum (:VZERO) you get an
absolute band edge (actually this is the work function in a solid).
However, this method neglects band bending, charge transfer or dipole
formations at the interface, which could completely spoil the answer.

Am 05.12.2019 um 11:27 schrieb Subhasis Panda:
>
>
> -- Forwarded message -
> From: *Subhasis Panda* mailto:onnyorup@gmail.com>
> >>
> Date: Wed, Dec 4, 2019 at 2:31 PM
> Subject: Band Edge position
> To: A Mailing list for WIEN2k users
mailto:wien@zeus.theochem.tuwien.ac.at>
> >>
>
>
>
> Dear experts,
> How can I estimate the absolute band edge position (CB/VB) of a
> semiconductor using Wien2k?
> The attached figure is what I'm trying to get.
> Looking forward to your kind help.
>
> --
>
>
>
> Best regards,
> 
> Subhasis Panda
> Assistant Professor
> Department of Physics
> National Institute of Technology Silchar
> Assam, India  - 788010.
>
> -
>
>
> --
>
>
>
> Best regards,
> 
> Subhasis Panda
> Assistant Professor
> Department of Physics
> National Institute of Technology Silchar
> Assam, India  - 788010.
>
> -
>
> ___
> Wien mailing list
> Wien@zeus.theochem.tuwien.ac.at

> 

Re: [Wien] Fwd: Fwd: Band Edge position

[Gavin Abo]

You might have a look at Eqn (6) in [1].  It looks like that is used as 
the E_CB equation in [2].  Look in [3] how pHzpc - pH = 0 in Eqn (1) 
simplifies to Eqn (2).


There are three methods to determine band edge positions.  Second method 
of first principle has large discrepancies between calculated and 
measured values.  Third method of simple approach of Butler and Ginley 
used in [1,2] gives reasonable results [4], which validity was 
demonstrated on 11 oxides [5,6].  The method popularized by the paper of 
Xu and Schoonen [7]. The absolute electronegativity changes with the 
atoms and its elements [8,9].



[1] https://doi.org/10.2138/am-2000-0416
[2] http://www.rsc.org/suppdata/cp/c4/c4cp03494e/c4cp03494e1.pdf
[3] http://www.rsc.org/suppdata/c7/cy/c7cy00393e/c7cy00393e1.pdf
[4] https://doi.org/10.1016/j.jksus.2014.06.002
[5] 
https://pubs.rsc.org/en/content/articlelanding/2014/CP/c3cp54589j#!divAbstract

[6] https://doi.org/10.1063/1.5041784
[7] http://www.rsc.org/suppdata/cc/c2/c2cc31398g/c2cc31398g.pdf
[8] https://doi.org/10.1016/j.ceramint.2018.01.064
[9] 
https://www.researchgate.net/post/How_can_I_calculate_absolute_electronegativity_of_CuAl2O4


On 12/20/2019 9:58 AM, Subhasis Panda wrote:



---

Dear Experts,

I wanted to calculate the absolute band edge energies for RbPbI_3 
compound only (not any interface like RbPbI3 and TiO2 interface) in 
the orthorhombic phase. As already suggested, it's a computationally 
costly work and we don't have enough computational facility also in 
our institute. I was searching in the internet and got the following 
information. Looking forward to your expert opinion.



In the following reference, using Eqn 1(a) & (b) can we estimate that? 
It requires absolute electronegativity of the semiconductor and the 
band gap.

https://doi.org/10.2138/am-2000-0416

whereas in the following reference, the expressions are a little 
different.

http://www.rsc.org/suppdata/cp/c4/c4cp03494e/c4cp03494e1.pdf

Are these two expressions referring to the same thing?  If not which 
one shall we use. I've one more query, does absolute electronegativity 
of a material (semiconductor) changes with its crystal structure type 
(like bcc, fcc)?


Looking forward to your reply.
Thank you and best regards
Subhasis


On Fri, Dec 6, 2019 at 12:57 AM Peter Blaha 
mailto:pbl...@theochem.tuwien.ac.at>> 
wrote:


This is not such a simple task. You will have to create a supercell
simulating the interface between the two materials.

The answer can change depending how you form the interface.
Furthermore
this can be a complicated task, as the periodicity must fit and
one has
to test/define various surfaces/interfaces (except if 2 materials
happen
to grow nicely epitaxically).

A simpler but much less accurate approach is to do 2 independent
surface
slab calculations with sufficient vacuum. From the difference of
EF and
the coulomb potential in the middle of the vacuum (:VZERO) you get an
absolute band edge (actually this is the work function in a solid).
However, this method neglects band bending, charge transfer or dipole
formations at the interface, which could completely spoil the answer.

Am 05.12.2019 um 11:27 schrieb Subhasis Panda:
>
>
> -- Forwarded message -
> From: *Subhasis Panda* mailto:onnyorup@gmail.com>
> >>
> Date: Wed, Dec 4, 2019 at 2:31 PM
> Subject: Band Edge position
> To: A Mailing list for WIEN2k users
mailto:wien@zeus.theochem.tuwien.ac.at>
> >>
>
>
>
> Dear experts,
> How can I estimate the absolute band edge position (CB/VB) of a
> semiconductor using Wien2k?
> The attached figure is what I'm trying to get.
> Looking forward to your kind help.
>
> --
>
>
>
> Best regards,
> 
> Subhasis Panda
> Assistant Professor
> Department of Physics
> National Institute of Technology Silchar
> Assam, India  - 788010.
>
> -
>
>
> --
>
>
>
> Best regards,
> 
> Subhasis Panda
> Assistant Professor
> Department of Physics
> National Institute of Technology Silchar
> Assam, India  - 788010.
>
> -
>
> ___
> Wien mailing list
> Wien@zeus.theochem.tuwien.ac.at

> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
   

Re: [Wien] Fwd: Fwd: Band Edge position

[Peter Blaha]

As far as I can see from a short browse, these methods are not "ab initio".

How would you calculate an "absolute electronegativity" from a DFT 
calculation ???

I don't even know what this combined phrase means.

PS: A surface slab calculation shouldn't be too expensive 


Am 20.12.2019 um 17:58 schrieb Subhasis Panda:



---

Dear Experts,

I wanted to calculate the absolute band edge energies for RbPbI_3 
compound only (not any interface like RbPbI3 and TiO2 interface) in the 
orthorhombic phase. As already suggested, it's a computationally costly 
work and we don't have enough computational facility also in our 
institute. I was searching in the internet and got the following 
information. Looking forward to your expert opinion.



In the following reference, using Eqn 1(a) & (b) can we estimate that? 
It requires absolute electronegativity of the semiconductor and the band 
gap.

https://doi.org/10.2138/am-2000-0416

whereas in the following reference, the expressions are a little different.
http://www.rsc.org/suppdata/cp/c4/c4cp03494e/c4cp03494e1.pdf

Are these two expressions referring to the same thing?  If not which one 
shall we use. I've one more query, does absolute electronegativity of a 
material (semiconductor) changes with its crystal structure type (like 
bcc, fcc)?


Looking forward to your reply.
Thank you and best regards
Subhasis


On Fri, Dec 6, 2019 at 12:57 AM Peter Blaha 
mailto:pbl...@theochem.tuwien.ac.at>> wrote:


This is not such a simple task. You will have to create a supercell
simulating the interface between the two materials.

The answer can change depending how you form the interface. Furthermore
this can be a complicated task, as the periodicity must fit and one has
to test/define various surfaces/interfaces (except if 2 materials
happen
to grow nicely epitaxically).

A simpler but much less accurate approach is to do 2 independent
surface
slab calculations with sufficient vacuum. From the difference of EF and
the coulomb potential in the middle of the vacuum (:VZERO) you get an
absolute band edge (actually this is the work function in a solid).
However, this method neglects band bending, charge transfer or dipole
formations at the interface, which could completely spoil the answer.

Am 05.12.2019 um 11:27 schrieb Subhasis Panda:
 >
 >
 > -- Forwarded message -
 > From: *Subhasis Panda* mailto:onnyorup@gmail.com>
 > >>
 > Date: Wed, Dec 4, 2019 at 2:31 PM
 > Subject: Band Edge position
 > To: A Mailing list for WIEN2k users
mailto:wien@zeus.theochem.tuwien.ac.at>
 > >>
 >
 >
 >
 > Dear experts,
 > How can I estimate the absolute band edge position (CB/VB) of a
 > semiconductor using Wien2k?
 > The attached figure is what I'm trying to get.
 > Looking forward to your kind help.
 >
 > --
 >
 >
 >
 > Best regards,
 > 
 > Subhasis Panda
 > Assistant Professor
 > Department of Physics
 > National Institute of Technology Silchar
 > Assam, India  - 788010.
 >
 > -
 >
 >
 > --
 >
 >
 >
 > Best regards,
 > 
 > Subhasis Panda
 > Assistant Professor
 > Department of Physics
 > National Institute of Technology Silchar
 > Assam, India  - 788010.
 >
 > -
 >
 > ___
 > Wien mailing list
 > Wien@zeus.theochem.tuwien.ac.at

 > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
 > SEARCH the MAILING-LIST at:
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
 >

-- 
--

Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.at
    WIEN2k: http://www.wien2k.at
WWW:

http://www.imc.tuwien.ac.at/tc_blaha-




--



Best regards,

Subhasis Panda
Assistant Professor
Department of Physics
National Institute of Technology Silchar
Assam, India  - 788010.

-

___
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[Wien] Fwd: Fwd: Band Edge position

[Subhasis Panda]

---

Dear Experts,

I wanted to calculate the absolute band edge energies for RbPbI_3 compound
only (not any interface like RbPbI3 and TiO2 interface) in the orthorhombic
phase. As already suggested, it's a computationally costly work and we
don't have enough computational facility also in our institute. I was
searching in the internet and got the following information. Looking
forward to your expert opinion.


In the following reference, using Eqn 1(a) & (b) can we estimate that? It
requires absolute electronegativity of the semiconductor and the band gap.
https://doi.org/10.2138/am-2000-0416

whereas in the following reference, the expressions are a little different.
http://www.rsc.org/suppdata/cp/c4/c4cp03494e/c4cp03494e1.pdf

Are these two expressions referring to the same thing?  If not which one
shall we use. I've one more query, does  absolute electronegativity of a
material (semiconductor) changes with its crystal structure type (like bcc,
fcc)?

Looking forward to your reply.
Thank you and best regards
Subhasis


On Fri, Dec 6, 2019 at 12:57 AM Peter Blaha 
wrote:

> This is not such a simple task. You will have to create a supercell
> simulating the interface between the two materials.
>
> The answer can change depending how you form the interface. Furthermore
> this can be a complicated task, as the periodicity must fit and one has
> to test/define various surfaces/interfaces (except if 2 materials happen
> to grow nicely epitaxically).
>
> A simpler but much less accurate approach is to do 2 independent surface
> slab calculations with sufficient vacuum. From the difference of EF and
> the coulomb potential in the middle of the vacuum (:VZERO) you get an
> absolute band edge (actually this is the work function in a solid).
> However, this method neglects band bending, charge transfer or dipole
> formations at the interface, which could completely spoil the answer.
>
> Am 05.12.2019 um 11:27 schrieb Subhasis Panda:
> >
> >
> > -- Forwarded message -
> > From: *Subhasis Panda*  > >
> > Date: Wed, Dec 4, 2019 at 2:31 PM
> > Subject: Band Edge position
> > To: A Mailing list for WIEN2k users  > >
> >
> >
> >
> > Dear experts,
> > How can I estimate the absolute band edge position (CB/VB) of a
> > semiconductor using Wien2k?
> > The attached figure is what I'm trying to get.
> > Looking forward to your kind help.
> >
> > --
> >
> >
> >
> > Best regards,
> > 
> > Subhasis Panda
> > Assistant Professor
> > Department of Physics
> > National Institute of Technology Silchar
> > Assam, India  - 788010.
> >
> > -
> >
> >
> > --
> >
> >
> >
> > Best regards,
> > 
> > Subhasis Panda
> > Assistant Professor
> > Department of Physics
> > National Institute of Technology Silchar
> > Assam, India  - 788010.
> >
> > -
> >
> > ___
> > Wien mailing list
> > Wien@zeus.theochem.tuwien.ac.at
> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> > SEARCH the MAILING-LIST at:
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
> >
>
> --
> --
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
> Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
> WWW:
>
> http://www.imc.tuwien.ac.at/tc_blaha-
>
>

-- 



Best regards,

Subhasis Panda
Assistant Professor
Department of Physics
National Institute of Technology Silchar
Assam, India  - 788010.

-
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[Wien] Fwd: Upgrade to WIEN2k_19.1_lapw2_error

[Ashwani Kumar]

thanks Dr. Gavin. With wien2k version 19, we could do MPI_parallelization
also at cluster (but without ELPA).

thanking you,
A. kumar
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[Wien] Fwd: Band Edge position

[Subhasis Panda]

-- Forwarded message -
From: Subhasis Panda 
Date: Wed, Dec 4, 2019 at 2:31 PM
Subject: Band Edge position
To: A Mailing list for WIEN2k users 



Dear experts,
How can I estimate the absolute band edge position (CB/VB) of a
semiconductor using Wien2k?
The attached figure is what I'm trying to get.
Looking forward to your kind help.

-- 



Best regards,

Subhasis Panda
Assistant Professor
Department of Physics
National Institute of Technology Silchar
Assam, India  - 788010.

-


-- 



Best regards,

Subhasis Panda
Assistant Professor
Department of Physics
National Institute of Technology Silchar
Assam, India  - 788010.

-
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Re: [Wien] Fwd: Lapw2_1.def ERROR

[Laurence Marks]

Looking at your structure, you have four oxygens (O 17 to O21) which are
not really bonded to anything. For instance, the closest atoms to O17 are
K4 at 2.87 Angers and O4 at 2.84 Angers. The BVS [1] for these atoms are
too small, 0.2-0.4. I strongly suspect that these are really water
molecules where the H could not be refined (probably no neutron diffraction
was done).

I suggest that you go back to the original CIF, check the source paper and
use one of the many viewers to ensure that your starting structure is
appropriate. In general I expect only small (~0.05 Angers) changes in
positions between DFT refined and good XRD refinements.

I also suggest that you update to 19.1. For your small cluster the use of
openmp threading would be a significant improvement.

[1] You can see the BVS via " x nn ; grep Bond case.outputnn". They are a
standard sanity check, for instance as a validation of CIF files in some
cases.

On Tue, Dec 3, 2019 at 1:00 AM Ashwani Kumar  wrote:

> Thank you Dr. Marks for the comments. Case.struct file is attached.
>
> 1) With a largish unit cell like this you only need 1 k-point for optimization
>
> Noted. i will repeat calc. with 1 k-point for optimization.
>
> 2) An RKMAX of 3.5 is absurdly small. You probably misinterpreted the CIF 
> file, which I suspect contained partial occupancies.
>
> Ok. i will repeat calculation with Rkmax=5. Please see case.struct, no 
> partial occupancies.
>
> 3) It appears that your cell contains Hf/K/C/O. You probably should have RMTs 
> for C and O near to 1.0, which means that you need an RKMAX of about 5
> for a decent calculation.
>
> Yes. RMT for C:1.15 & O:1.04 is defined.
>
> 4) Why are you using Wien2k 16.1? Is this a legal copy? If it is legal then 
> you should update. If you "acquired" 16.1 from somewhere then I doubt that 
> anyone should help you.
>
> i purchased wien2k in 2016. Installed at 6 core PC, works fine. For supercell 
> calc., installed at cluster but could not make it to run for 
> mpi_parallelization.
> Lot of time has gone in debuggin. I dont want to disturb w2k_16 installation 
> at cluster since we spent lot of time on this.
> But Mpi-parallelization still could not be done.
>
> thanks,
>
> A. Kumar
>
>
>
> ___
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>
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>


-- 
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu
Corrosion in 4D: www.numis.northwestern.edu/MURI
Co-Editor, Acta Cryst A
"Research is to see what everybody else has seen, and to think what nobody
else has thought"
Albert Szent-Gyorgi
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[Wien] Fwd: Lapw2_1.def ERROR

[Ashwani Kumar]

Thank you Dr. Marks for the comments. Case.struct file is attached.

1) With a largish unit cell like this you only need 1 k-point for optimization

Noted. i will repeat calc. with 1 k-point for optimization.

2) An RKMAX of 3.5 is absurdly small. You probably misinterpreted the
CIF file, which I suspect contained partial occupancies.

Ok. i will repeat calculation with Rkmax=5. Please see case.struct, no
partial occupancies.

3) It appears that your cell contains Hf/K/C/O. You probably should
have RMTs for C and O near to 1.0, which means that you need an RKMAX
of about 5
for a decent calculation.

Yes. RMT for C:1.15 & O:1.04 is defined.

4) Why are you using Wien2k 16.1? Is this a legal copy? If it is legal
then you should update. If you "acquired" 16.1 from somewhere then I
doubt that anyone should help you.

i purchased wien2k in 2016. Installed at 6 core PC, works fine. For
supercell calc., installed at cluster but could not make it to run for
mpi_parallelization.
Lot of time has gone in debuggin. I dont want to disturb w2k_16
installation at cluster since we spent lot of time on this.
But Mpi-parallelization still could not be done.

thanks,

A. Kumar


case.struct
Description: Binary data
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Re: [Wien] Fwd: Lapw2_1.def ERROR

[Laurence Marks]

You provide everything except the most relevant file -- case.struct

Comments:
1) With a largish unit cell like this you only need 1 k-point for
optimization
2) An RKMAX of 3.5 is absurdly small. You probably misinterpreted the CIF
file, which I suspect contained partial occupancies.
3) It appears that your cell contains Hf/K/C/O. You probably should have
RMTs for C and O near to 1.0, which means that you need an RKMAX of about 5
for a decent calculation.
4) Why are you using Wien2k 16.1? Is this a legal copy? If it is legal then
you should update. If you "acquired" 16.1 from somewhere then I doubt that
anyone should help you.

On Mon, Dec 2, 2019 at 1:34 PM Ashwani Kumar  wrote:

> Lapw2 error file generated with message "Error in Lapw2" only. Other
> *.error file (~lapw1_x.error) created empty. Case.dayfile is attached which
> shows last job id issued for 16 cores. You are right, Dr. Lyudmila.
> Warnings are present in case.dayfile related to inaccurate EF (appeared 16
> times in 22 iterations). 23rd iteration never completed. At cluster, it was
> not running when i checked today, but w2k interface status showed running.
> Neither JOB nor error output file created (surprise for me). Case.scf0,
> case.scf1 files are shared through Google Drive.
>
>
> https://drive.google.com/open?id=0B97owdomubQ7WlFRT3F0TnZfTWhyY2VQU0ZQS0VaVnlPZlc0
> 
>
> https://drive.google.com/open?id=0B97owdomubQ7N1VOMlJvbkMyVU5ZZzlvVkZHeXVDS3VsU1Vj
> 
>
> https://drive.google.com/open?id=0B97owdomubQ7ZFVsTGp2VmE0U0YxdVhYZHBEWFlxbVV6cVJF
> 
>
> https://drive.google.com/open?id=0B97owdomubQ7andEZGNuWHREMXFGN0MyS1hsc21DbDdwcTJV
> 
>
> https://drive.google.com/open?id=0B97owdomubQ7QWplS3IzeEx6QjlmMFo2bzY1QXFHSXhwUW44
> 
>
> thanks,
> A. kumar
>
> On Mon, Dec 2, 2019 at 2:43 PM Ashwani Kumar 
> wrote:
>
>>  Hi,
>>i want to calculate EFG for a oxalate compound. During structure
>> relaxation calculation (min_lapw), lapw2 failed after 32 iterations. Error
>> file is attached with the mail.
>> Calculation steps:
>> 1. Charge and energy convergence -successfully terminated
>> 2. Force convergence (run_lapw -p -fc 5.0) -successfully terminated
>> 3. min_lapw (PORT, tolf=1.0) , calculation crashed after 32 iterations.
>> (using WIEN2K 16.1 version)
>> parameters: ecut -5.5, rkmax: 3.5 (kept 3.5 as calculation was too
>> computationally expensive at more than 4 rkmax and despite trying very hard
>> i could not make wien2k run parallel using mpi, only k-point
>> parallelization is used at single node, 12 cores),  G-max:12, gmin: 6.7,
>> :klist =100.
>>
>> Most of the threads on wien2k forum relates similar kind of error to
>> inaccurate structure information (for which i m not convinced since cif
>> file from CSSD used). Help me in understanding what went wrong.
>>
>
>
>>
>> thanks,
>> A. kumar
>>
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[Wien] Fwd: Lapw2_1.def ERROR

[Ashwani Kumar]

Lapw2 error file generated with message "Error in Lapw2" only. Other
*.error file (~lapw1_x.error) created empty. Case.dayfile is attached which
shows last job id issued for 16 cores. You are right, Dr. Lyudmila.
Warnings are present in case.dayfile related to inaccurate EF (appeared 16
times in 22 iterations). 23rd iteration never completed. At cluster, it was
not running when i checked today, but w2k interface status showed running.
Neither JOB nor error output file created (surprise for me). Case.scf0,
case.scf1 files are shared through Google Drive.

https://drive.google.com/open?id=0B97owdomubQ7WlFRT3F0TnZfTWhyY2VQU0ZQS0VaVnlPZlc0
https://drive.google.com/open?id=0B97owdomubQ7N1VOMlJvbkMyVU5ZZzlvVkZHeXVDS3VsU1Vj
https://drive.google.com/open?id=0B97owdomubQ7ZFVsTGp2VmE0U0YxdVhYZHBEWFlxbVV6cVJF
https://drive.google.com/open?id=0B97owdomubQ7andEZGNuWHREMXFGN0MyS1hsc21DbDdwcTJV
https://drive.google.com/open?id=0B97owdomubQ7QWplS3IzeEx6QjlmMFo2bzY1QXFHSXhwUW44

thanks,
A. kumar

On Mon, Dec 2, 2019 at 2:43 PM Ashwani Kumar  wrote:

>  Hi,
>i want to calculate EFG for a oxalate compound. During structure
> relaxation calculation (min_lapw), lapw2 failed after 32 iterations. Error
> file is attached with the mail.
> Calculation steps:
> 1. Charge and energy convergence -successfully terminated
> 2. Force convergence (run_lapw -p -fc 5.0) -successfully terminated
> 3. min_lapw (PORT, tolf=1.0) , calculation crashed after 32 iterations.
> (using WIEN2K 16.1 version)
> parameters: ecut -5.5, rkmax: 3.5 (kept 3.5 as calculation was too
> computationally expensive at more than 4 rkmax and despite trying very hard
> i could not make wien2k run parallel using mpi, only k-point
> parallelization is used at single node, 12 cores),  G-max:12, gmin: 6.7,
> :klist =100.
>
> Most of the threads on wien2k forum relates similar kind of error to
> inaccurate structure information (for which i m not convinced since cif
> file from CSSD used). Help me in understanding what went wrong.
>


>
> thanks,
> A. kumar
>
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[Wien] Fwd: Re: Spin-orbit coupling SCF not converging

[Peter Blaha]

It is certainly TETRA.

Your BZ is a 2D BZ. You have only ONE kz value, which means all your 
"tetrahedra" are actually triangles and this is a highly degenerate 
situation. Even worse is SO coupling, because in a non-spinpolarized 
calculation all eigenvalues are "doubled", i.e. even more degenerate.


I'm pretty sure you get even errors in the number of electrons. Try

grep ':CHA ' case.scf(mind the blank), or
grep :NEC01 case.scf

In more recent versions of WIEN2k the init_lapw script even warns you, 
because it detects a 2D BZ and suggests to switch to TEMP.


Maybe I'll make this automatic in future.

PS: I would expect you have to do a spin-polarized calculation, 
otherwise the simulation is unrealistic.


 Weitergeleitete Nachricht 
Betreff:Re: [Wien] Spin-orbit coupling SCF not converging
Datum:  Tue, 26 Nov 2019 17:21:59 +
Von:Luigi Maduro - TNW 
An: 'pbl...@theochem.tuwien.ac.at' 



Hello Peter,

According to other DFT studies a monolayer of MoS2 with zig-zag edges is 
metallic and ferromagnetic. However, I do not know if the current system 
under study is ferromagnetic. Without SOC the system under study is 
metallic: this was done with efmod set to TETRA. I am interested in how 
the SOC affects valence band splitting in this system. I will try using 
TEMP(S) with the suggested smearing. I do not understand how changing to 
TEMP(S) affects the SCF convergence though.


Thanks for the advice!

Cheers,

Luigi

PhD candidate
Kavli Institute of Nanoscience

Department of Quantum Nanoscience

Faculty of Applied Sciences

Delft University of Technology

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Re: [Wien] Fwd: Error in Parallel HF

[tran]

Hi,

The problem is that you ran bandstructure, which produced
a case.vectorhf which can not be used to start a SCF calculation
with HF.

If you saved your calculation before running bandstructure,
then restore it (with restore_lapw) and repeat the steps
("mv", "run_kgenhf_lapw"). Then it should work.

FT

On Monday 2019-10-21 18:27, Peeyush kumar kamlesh wrote:


Date: Mon, 21 Oct 2019 18:27:28
From: Peeyush kumar kamlesh 
Reply-To: A Mailing list for WIEN2k users 
To: wien-requ...@zeus.theochem.tuwien.ac.at, wien@zeus.theochem.tuwien.ac.at
Subject: [Wien] Fwd: Error in Parallel HF


After running bandstructure I have run following commands in terminal to 
prepare a new k-mesh and Get following error


peeyush@Peeyush-PC:~/WIEN2k/case$ mv case.klist_fbz case.klist_fbz_old

peeyush@Peeyush-PC:~/WIEN2k/case$ mv case.klist_ibz case.klist_ibz_old

peeyush@Peeyush-PC:~/WIEN2k/case$ mv case.outputkgenhf case.outputkgenhf_old

peeyush@Peeyush-PC:~/WIEN2k/case$ run_kgenhf_lapw

This script runs 'x kgen' twice and generates equivalent meshes in the IBZ and 
FBZ.

How many k-points in the full BZ?

If you type 0 you can give 3 integers for nx,ny,nz

9261

24 symmetry operations without inversion

inversion added (non-spinpolarized non-so calculation)

NUMBER OF K-POINTS IN WHOLE CELL: (0 allows to specify 3 divisions of G)

length of reciprocal lattice vectors: 1.183 1.183 1.183 21.000 21.000 21.000

286 k-points generated, ndiv= 21 21 21

KGEN ENDS

54.1u 0.0s 0:54.49 99.4% 0+0k 0+80552io 0pf+0w

1 symmetry operations without inversion

NUMBER OF K-POINTS IN WHOLE CELL: (0 allows to specify 3 divisions of G)

length of reciprocal lattice vectors: 1.183 1.183 1.183 21.000 21.000 21.000

Shift of k-mesh allowed. Do you want to shift: (0=no, 1=shift)

9261 k-points generated, ndiv= 21 21 21

KGEN ENDS

0.1u 0.0s 0:00.17 94.1% 0+0k 0+11872io 0pf+0w

peeyush@Peeyush-PC:~/WIEN2k/case$ run_lapw -hf -newklist -i 1 -p

hup: Command not found.

LAPW0 END

LAPW0 END

LAPW1 END

LAPW1 END

LAPW1 END

LAPW1 END

LAPW2 - FERMI; weights written

LAPW2 END

LAPW2 END

LAPW2 END

LAPW2 END

SUMPARA END

CORE END

error in read_cnk: wrong case.vectorhf_old

error in read_cnk: wrong case.vectorhf_old

error in read_cnk: wrong case.vectorhf_old

error in read_cnk: wrong case.vectorhf_old



stop error


peeyush@Peeyush-PC:~/WIEN2k/case$


Regards
Peeyush Kumar Kamlesh




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[Wien] Fwd: Error in Parallel HF

[Peeyush kumar kamlesh]

After running bandstructure I have run following commands in terminal to
prepare a new k-mesh and Get following error


peeyush@Peeyush-PC:~/WIEN2k/case$ mv case.klist_fbz case.klist_fbz_old

peeyush@Peeyush-PC:~/WIEN2k/case$ mv case.klist_ibz case.klist_ibz_old

peeyush@Peeyush-PC:~/WIEN2k/case$ mv case.outputkgenhf case.outputkgenhf_old

peeyush@Peeyush-PC:~/WIEN2k/case$ run_kgenhf_lapw

This script runs 'x kgen' twice and generates equivalent meshes in the IBZ
and FBZ.

How many k-points in the full BZ?

If you type 0 you can give 3 integers for nx,ny,nz

9261

24 symmetry operations without inversion

inversion added (non-spinpolarized non-so calculation)

NUMBER OF K-POINTS IN WHOLE CELL: (0 allows to specify 3 divisions of G)

length of reciprocal lattice vectors: 1.183 1.183 1.183 21.000 21.000 21.000

286 k-points generated, ndiv= 21 21 21

KGEN ENDS

54.1u 0.0s 0:54.49 99.4% 0+0k 0+80552io 0pf+0w

1 symmetry operations without inversion

NUMBER OF K-POINTS IN WHOLE CELL: (0 allows to specify 3 divisions of G)

length of reciprocal lattice vectors: 1.183 1.183 1.183 21.000 21.000 21.000

Shift of k-mesh allowed. Do you want to shift: (0=no, 1=shift)

9261 k-points generated, ndiv= 21 21 21

KGEN ENDS

0.1u 0.0s 0:00.17 94.1% 0+0k 0+11872io 0pf+0w

peeyush@Peeyush-PC:~/WIEN2k/case$ run_lapw -hf -newklist -i 1 -p

hup: Command not found.

LAPW0 END

LAPW0 END

LAPW1 END

LAPW1 END

LAPW1 END

LAPW1 END

LAPW2 - FERMI; weights written

LAPW2 END

LAPW2 END

LAPW2 END

LAPW2 END

SUMPARA END

CORE END

error in read_cnk: wrong case.vectorhf_old

error in read_cnk: wrong case.vectorhf_old

error in read_cnk: wrong case.vectorhf_old

error in read_cnk: wrong case.vectorhf_old


> stop error

peeyush@Peeyush-PC:~/WIEN2k/case$

Regards
Peeyush Kumar Kamlesh
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Re: [Wien] Fwd: Error in Parallel HF

[tran]

Without knowing more detail it is difficult to help you.
Write the commands that you entered in the terminal.


On Monday 2019-10-21 08:29, Peeyush kumar kamlesh wrote:


Date: Mon, 21 Oct 2019 08:29:38
From: Peeyush kumar kamlesh 
Reply-To: A Mailing list for WIEN2k users 
To: wien-requ...@zeus.theochem.tuwien.ac.at, wien@zeus.theochem.tuwien.ac.at
Subject: [Wien] Fwd: Error in Parallel HF



Yes Sir, I did all these three steps quite well.

Regards
Peeyush Kumar Kamlesh



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[Wien] Fwd: Error in Parallel HF

[Peeyush kumar kamlesh]

Yes Sir, I did all these three steps quite well.

Regards
Peeyush Kumar Kamlesh
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Re: [Wien] Fwd: YS-PBE0 with -so

[Dr. K. C. Bhamu]

Thanks Gavin for the update.
Yes the new version is WIEN2k_19.1 (Release 25/6/2019).
I have applied your patch. Will update the status of the calculations here.

Regards
Bhamu


On Sun, Aug 11, 2019 at 5:45 PM Gavin Abo  wrote:

> WIEN2k 19.1 has the fixes for the first two bugs [1,2].  It should not
> have the fix for the third bug [3].
>
> If you would like to use my hfpara_lapw.patch for resolving the third bug
> [3], make sure you are using the current package dated 25/6/2019 from the
> download area of the WIEN2k website (as there was an older 19.1 version
> when it was first released) then apply the patch:
>
> username@computername:~$ cd $WIENROOT
> username@computername:~/WIEN2k$ cat WIEN2k_VERSION
> WIEN2k_19.1 (Release 25/6/2019)
> username@computername:~/WIEN2k$ wget
> https://raw.githubusercontent.com/gsabo/WIEN2k-Patches/master/19.1/hfpara_lapw.patch
> ...
> username@computername:~/WIEN2k$ patch -b hfpara_lapw hfpara_lapw.patch
> patching file hfpara_lapw
> On 8/11/2019 2:00 AM, Dr. K. C. Bhamu wrote:
>
> Dear Tran,
> I have loaded the Wien2k_19.1 version and I see all the bugs have been
> fixed.
> Will update here if I still encounter any issue.
>
> Bhamu
>
> On Sun, Aug 11, 2019 at 12:40 AM  wrote:
>
>> Hi,
>>
>> When the HF/hybrid calculation starts, a vector file (if present)
>> generated from a previous calculation will be used. If it was
>> generated with another k-mesh, then the HF/hybrid calculation will
>> crash. In such a case, the solution is to delete this vector file with
>> clean_lapw before run_lapw -hf ...
>>
>> Besides, you used 3x3x2 for both the normal k-mesh and the
>> reduced one. This is useless (see UG).
>>
>> Recently, several bugs related to HF+SO with redklist/newklist were fixed:
>>  [1]
>> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18301.html
>>  [2]
>> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18306.html
>>  [3]
>> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18833.html
>>
>> FT
>>
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Re: [Wien] Fwd: YS-PBE0 with -so

[Gavin Abo]

WIEN2k 19.1 has the fixes for the first two bugs [1,2].  It should not 
have the fix for the third bug [3].


If you would like to use my hfpara_lapw.patch for resolving the third 
bug [3], make sure you are using the current package dated 25/6/2019 
from the download area of the WIEN2k website (as there was an older 19.1 
version when it was first released) then apply the patch:


username@computername:~$ cd $WIENROOT
username@computername:~/WIEN2k$ cat WIEN2k_VERSION
WIEN2k_19.1 (Release 25/6/2019)
username@computername:~/WIEN2k$ wget 
https://raw.githubusercontent.com/gsabo/WIEN2k-Patches/master/19.1/hfpara_lapw.patch

...
username@computername:~/WIEN2k$ patch -b hfpara_lapw hfpara_lapw.patch
patching file hfpara_lapw

On 8/11/2019 2:00 AM, Dr. K. C. Bhamu wrote:

Dear Tran,
I have loaded the Wien2k_19.1 version and I see all the bugs have been 
fixed.

Will update here if I still encounter any issue.

Bhamu

On Sun, Aug 11, 2019 at 12:40 AM > wrote:


Hi,

When the HF/hybrid calculation starts, a vector file (if present)
generated from a previous calculation will be used. If it was
generated with another k-mesh, then the HF/hybrid calculation will
crash. In such a case, the solution is to delete this vector file with
clean_lapw before run_lapw -hf ...

Besides, you used 3x3x2 for both the normal k-mesh and the
reduced one. This is useless (see UG).

Recently, several bugs related to HF+SO with redklist/newklist
were fixed:
 [1]
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18301.html
 [2]
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18306.html
 [3]
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18833.html

FT

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Re: [Wien] Fwd: YS-PBE0 with -so

[Dr. K. C. Bhamu]

Dear Tran,
I have loaded the Wien2k_19.1 version and I see all the bugs have been
fixed.
Will update here if I still encounter any issue.

Bhamu

On Sun, Aug 11, 2019 at 12:40 AM  wrote:

> Hi,
>
> When the HF/hybrid calculation starts, a vector file (if present)
> generated from a previous calculation will be used. If it was
> generated with another k-mesh, then the HF/hybrid calculation will
> crash. In such a case, the solution is to delete this vector file with
> clean_lapw before run_lapw -hf ...
>
> Besides, you used 3x3x2 for both the normal k-mesh and the
> reduced one. This is useless (see UG).
>
> Recently, several bugs related to HF+SO with redklist/newklist were fixed:
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18301.html
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18306.html
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18833.html
>
> FT
>
> On Friday 2019-08-09 08:20, Dr. K. C. Bhamu wrote:
>
> >Date: Fri, 9 Aug 2019 08:20:33
> >From: Dr. K. C. Bhamu 
> >Reply-To: A Mailing list for WIEN2k users <
> wien@zeus.theochem.tuwien.ac.at>
> >To: A Mailing list for WIEN2k users 
> >Subject: Re: [Wien] Fwd: YS-PBE0 with -so
> >
> >Dear Tran,
> >(Wien2k_18.1 with mkl and fftw3.4 on a cluster).
> >
> >I am getting error with hf(+so) scf.
> >
>
> >What I followed is:
> >
> >1. PBE+SO
> >2. save_lapw -d 
> >3. init_hf_lapw and used reduced and nonshifted mesh 3 3 2 over the
> original 7 7 5 mesh (detailed inputs are appended below).
> >Here I did not increase the default Gmax which is 6 while in my original
> calculation it is 8. Should I increase it?
> >4. run_lapw -redklist -hf -p -so
> >
> >I am getting Parallel HF error
> >cat *error:
> >error in hf
> >error in hf
> >error in hf
> >error in hf
> >error in hf
> >error in hf
> >**  Error in Parallel HF
> >**  testerror: Error in Parallel HF
> >
> >Inputs for init_hf_lapw
> >
> >Do you want to use a REDUCED k-mesh for HF (saving cpu-time) (Y/n) ?
> >y
> >This script runs 'x kgen' twice and generates equivalent meshes in the
> IBZ and FBZ.
> >How many k-points in the full BZ?
> >If you type 0 you can give 3 integers for nx,ny,nz
> >0
> >How many in x?
> >3
> >How many in y?
> >3
> >How many in z?
> >2
> >  NUMBER OF K-POINTS IN WHOLE CELL: (0 allows to specify 3 divisions of G)
> > length of reciprocal lattice vectors:   0.549   0.549   0.387   0.000
> 0.000   0.000
> >  Specify 3 mesh-divisions (n1,n2,n3):
> >  Shift of k-mesh allowed. Do you want to shift: (0=no, 1=shift)
> >   6  k-points generated, ndiv=   3   3
> 2
> >KGEN ENDS
> >0.007u 0.030s 0:00.04 75.0% 0+0k 0+240io 0pf+0w
> >   1  symmetry operations without inversion
> >  NUMBER OF K-POINTS IN WHOLE CELL: (0 allows to specify 3 divisions of G)
> > length of reciprocal lattice vectors:   0.549   0.549   0.387   0.000
> 0.000   0.000
> >  Specify 3 mesh-divisions (n1,n2,n3):
> >  Shift of k-mesh allowed. Do you want to shift: (0=no, 1=shift)
> >  18  k-points generated, ndiv=   3   3
> 2
> >KGEN ENDS
> >0.006u 0.026s 0:00.03 66.6% 0+0k 0+56io 0pf+0w
> >Give nx,ny,nz for the reduced mesh
> >nx=?
> >3
> >ny=?
> >3
> >nz=?
> >2
> >  NUMBER OF K-POINTS IN WHOLE CELL: (0 allows to specify 3 divisions of G)
> > length of reciprocal lattice vectors:   0.549   0.549   0.387   0.000
> 0.000   0.000
> >  Specify 3 mesh-divisions (n1,n2,n3):
> >  Shift of k-mesh allowed. Do you want to shift: (0=no, 1=shift)
> >   6  k-points generated, ndiv=   3   3
> 2
> >KGEN ENDS
> >0.004u 0.029s 0:00.03 66.6% 0+0k 0+40io 0pf+0w
> >   1  symmetry operations without inversion
> >  NUMBER OF K-POINTS IN WHOLE CELL: (0 allows to specify 3 divisions of G)
> > length of reciprocal lattice vectors:   0.549   0.549   0.387   0.000
> 0.000   0.000
> >  Specify 3 mesh-divisions (n1,n2,n3):
> >  Shift of k-mesh allowed. Do you want to shift: (0=no, 1=shift)
> >  18  k-points generated, ndiv=   3   3
> 2
> >KGEN ENDS
> >0.005u 0.024s 0:00.03 66.6% 0+0k 0+56io 0pf+0w
> >Now you can use run(sp)_lapw -hf -redklist ...
> >pbe.in0_grr and pbe.inhf and hf-kmesh prepared
> >Now do the hybrid calculation:   run_lapw -hf -redklist ...
> >
> >regards
> >Bhamu
> >
> >
> >On Thu, Aug 8, 2019, 13:40  wrote:
&g

Re: [Wien] Fwd: YS-PBE0 with -so

[tran]

Hi,

When the HF/hybrid calculation starts, a vector file (if present)
generated from a previous calculation will be used. If it was
generated with another k-mesh, then the HF/hybrid calculation will
crash. In such a case, the solution is to delete this vector file with
clean_lapw before run_lapw -hf ...

Besides, you used 3x3x2 for both the normal k-mesh and the
reduced one. This is useless (see UG).

Recently, several bugs related to HF+SO with redklist/newklist were fixed:
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18301.html
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18306.html
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18833.html

FT

On Friday 2019-08-09 08:20, Dr. K. C. Bhamu wrote:


Date: Fri, 9 Aug 2019 08:20:33
From: Dr. K. C. Bhamu 
Reply-To: A Mailing list for WIEN2k users 
To: A Mailing list for WIEN2k users 
Subject: Re: [Wien] Fwd: YS-PBE0 with -so

Dear Tran,
(Wien2k_18.1 with mkl and fftw3.4 on a cluster).

I am getting error with hf(+so) scf.




What I followed is:

1. PBE+SO
2. save_lapw -d 
3. init_hf_lapw and used reduced and nonshifted mesh 3 3 2 over the original 7 
7 5 mesh (detailed inputs are appended below).
Here I did not increase the default Gmax which is 6 while in my original 
calculation it is 8. Should I increase it?
4. run_lapw -redklist -hf -p -so

I am getting Parallel HF error
cat *error:
error in hf
error in hf
error in hf
error in hf
error in hf
error in hf
**  Error in Parallel HF
**  testerror: Error in Parallel HF

Inputs for init_hf_lapw

Do you want to use a REDUCED k-mesh for HF (saving cpu-time) (Y/n) ?
y
This script runs 'x kgen' twice and generates equivalent meshes in the IBZ and 
FBZ.
How many k-points in the full BZ?
If you type 0 you can give 3 integers for nx,ny,nz
0
How many in x?
3
How many in y?
3
How many in z?
2
  NUMBER OF K-POINTS IN WHOLE CELL: (0 allows to specify 3 divisions of G)
 length of reciprocal lattice vectors:   0.549   0.549   0.387   0.000   0.000  
 0.000
  Specify 3 mesh-divisions (n1,n2,n3):
  Shift of k-mesh allowed. Do you want to shift: (0=no, 1=shift)
           6  k-points generated, ndiv=           3           3           2
KGEN ENDS
0.007u 0.030s 0:00.04 75.0% 0+0k 0+240io 0pf+0w
           1  symmetry operations without inversion
  NUMBER OF K-POINTS IN WHOLE CELL: (0 allows to specify 3 divisions of G)
 length of reciprocal lattice vectors:   0.549   0.549   0.387   0.000   0.000  
 0.000
  Specify 3 mesh-divisions (n1,n2,n3):
  Shift of k-mesh allowed. Do you want to shift: (0=no, 1=shift)
          18  k-points generated, ndiv=           3           3           2
KGEN ENDS
0.006u 0.026s 0:00.03 66.6% 0+0k 0+56io 0pf+0w
Give nx,ny,nz for the reduced mesh
nx=?
3
ny=?
3
nz=?
2
  NUMBER OF K-POINTS IN WHOLE CELL: (0 allows to specify 3 divisions of G)
 length of reciprocal lattice vectors:   0.549   0.549   0.387   0.000   0.000  
 0.000
  Specify 3 mesh-divisions (n1,n2,n3):
  Shift of k-mesh allowed. Do you want to shift: (0=no, 1=shift)
           6  k-points generated, ndiv=           3           3           2
KGEN ENDS
0.004u 0.029s 0:00.03 66.6% 0+0k 0+40io 0pf+0w
           1  symmetry operations without inversion
  NUMBER OF K-POINTS IN WHOLE CELL: (0 allows to specify 3 divisions of G)
 length of reciprocal lattice vectors:   0.549   0.549   0.387   0.000   0.000  
 0.000
  Specify 3 mesh-divisions (n1,n2,n3):
  Shift of k-mesh allowed. Do you want to shift: (0=no, 1=shift)
          18  k-points generated, ndiv=           3           3           2
KGEN ENDS
0.005u 0.024s 0:00.03 66.6% 0+0k 0+56io 0pf+0w
Now you can use run(sp)_lapw -hf -redklist ...
pbe.in0_grr and pbe.inhf and hf-kmesh prepared
Now do the hybrid calculation:   run_lapw -hf -redklist ... 

regards
Bhamu


On Thu, Aug 8, 2019, 13:40  wrote:
 Hi,

 A few comments:

 Using the "-redklist" option is for sure a very efficient
 way to reduce the computational cost.

 For post-SCF properties (optics, DOS, thermoelectric) which require
 more k-points than for the normal SCF calculation, the option "-newklist"
 is also extremely useful: after the normal SCF calculation
 (and save_lapw), do just one iteration ("-newklist -i 1") with more
 k-points, and then calculate the property.

 "-redklist" and "-newklist" can be used simultaneously.

 "-redklist" can be used for the normal SCF and/or for the
 one-iteration step with more k-points.

 As usual, the number of k-points is a parameter that needs to
 be tested.

 Your steps for DOS, band structure and optics look ok.

 F. Tran

 On Tuesday 2019-08-06 20:27, Dr. K. C. Bhamu wrote:

 >Date: Tue, 6 Aug 2019 20:27:10
 >From: Dr. K. C. Bhamu 
 >Reply-To: A Mailing list for WIEN2k users 

 >To: A Mailing list for WIEN2k users 
 >Subject: [Wien] Fwd: YS-PBE0 with -so
 >
 >

Re: [Wien] Fwd: YS-PBE0 with -so

[Dr. K. C. Bhamu]

Dear Tran,
(Wien2k_18.1 with mkl and fftw3.4 on a cluster).

I am getting error with hf(+so) scf.

What I followed is:

1. PBE+SO
2. save_lapw -d 
3. init_hf_lapw and used reduced and nonshifted mesh 3 3 2 over the
original 7 7 5 mesh (detailed inputs are appended below).
Here I did not increase the default Gmax which is 6 while in my original
calculation it is 8. Should I increase it?
4. run_lapw -redklist -hf -p -so

I am getting Parallel HF error
cat *error:
error in hf
error in hf
error in hf
error in hf
error in hf
error in hf
**  Error in Parallel HF
**  testerror: Error in Parallel HF

Inputs for init_hf_lapw

Do you want to use a REDUCED k-mesh for HF (saving cpu-time) (Y/n) ?
y
This script runs 'x kgen' twice and generates equivalent meshes in the IBZ
and FBZ.
How many k-points in the full BZ?
If you type 0 you can give 3 integers for nx,ny,nz
0
How many in x?
3
How many in y?
3
How many in z?
2
  NUMBER OF K-POINTS IN WHOLE CELL: (0 allows to specify 3 divisions of G)
 length of reciprocal lattice vectors:   0.549   0.549   0.387   0.000
0.000   0.000
  Specify 3 mesh-divisions (n1,n2,n3):
  Shift of k-mesh allowed. Do you want to shift: (0=no, 1=shift)
   6  k-points generated, ndiv=   3   3   2
KGEN ENDS
0.007u 0.030s 0:00.04 75.0% 0+0k 0+240io 0pf+0w
   1  symmetry operations without inversion
  NUMBER OF K-POINTS IN WHOLE CELL: (0 allows to specify 3 divisions of G)
 length of reciprocal lattice vectors:   0.549   0.549   0.387   0.000
0.000   0.000
  Specify 3 mesh-divisions (n1,n2,n3):
  Shift of k-mesh allowed. Do you want to shift: (0=no, 1=shift)
  18  k-points generated, ndiv=   3   3   2
KGEN ENDS
0.006u 0.026s 0:00.03 66.6% 0+0k 0+56io 0pf+0w
Give nx,ny,nz for the reduced mesh
nx=?
3
ny=?
3
nz=?
2
  NUMBER OF K-POINTS IN WHOLE CELL: (0 allows to specify 3 divisions of G)
 length of reciprocal lattice vectors:   0.549   0.549   0.387   0.000
0.000   0.000
  Specify 3 mesh-divisions (n1,n2,n3):
  Shift of k-mesh allowed. Do you want to shift: (0=no, 1=shift)
   6  k-points generated, ndiv=   3   3   2
KGEN ENDS
0.004u 0.029s 0:00.03 66.6% 0+0k 0+40io 0pf+0w
   1  symmetry operations without inversion
  NUMBER OF K-POINTS IN WHOLE CELL: (0 allows to specify 3 divisions of G)
 length of reciprocal lattice vectors:   0.549   0.549   0.387   0.000
0.000   0.000
  Specify 3 mesh-divisions (n1,n2,n3):
  Shift of k-mesh allowed. Do you want to shift: (0=no, 1=shift)
  18  k-points generated, ndiv=   3   3   2
KGEN ENDS
0.005u 0.024s 0:00.03 66.6% 0+0k 0+56io 0pf+0w
Now you can use run(sp)_lapw -hf -redklist ...
pbe.in0_grr and pbe.inhf and hf-kmesh prepared
Now do the hybrid calculation:   run_lapw -hf -redklist ...

regards
Bhamu


On Thu, Aug 8, 2019, 13:40  wrote:

> Hi,
>
> A few comments:
>
> Using the "-redklist" option is for sure a very efficient
> way to reduce the computational cost.
>
> For post-SCF properties (optics, DOS, thermoelectric) which require
> more k-points than for the normal SCF calculation, the option "-newklist"
> is also extremely useful: after the normal SCF calculation
> (and save_lapw), do just one iteration ("-newklist -i 1") with more
> k-points, and then calculate the property.
>
> "-redklist" and "-newklist" can be used simultaneously.
>
> "-redklist" can be used for the normal SCF and/or for the
> one-iteration step with more k-points.
>
> As usual, the number of k-points is a parameter that needs to
> be tested.
>
> Your steps for DOS, band structure and optics look ok.
>
> F. Tran
>
> On Tuesday 2019-08-06 20:27, Dr. K. C. Bhamu wrote:
>
> >Date: Tue, 6 Aug 2019 20:27:10
> >From: Dr. K. C. Bhamu 
> >Reply-To: A Mailing list for WIEN2k users <
> wien@zeus.theochem.tuwien.ac.at>
> >To: A Mailing list for WIEN2k users 
> >Subject: [Wien] Fwd: YS-PBE0 with -so
> >
> >Dear Tran
> >I am performing YS-PBE0 on a scf (with -so) calculation with pbe-gga with
> Wien2k_18.1.
> >I have few  queries.
> >A.
> >1. My original scf(-so) has done with 7 7 5 shifted mesh. To reduce the
> computational cost I am using 3 3 2 mesh for YS-PBE0 (see appendix below
> how I did it).
> >Can we do this and if so then should we call it redklist?
> >
> >2.
> >Again with a limited HPC facilities, how safer would be for the doss,
> band, optic calculations if we go with the 3 3 2 mesh?
> >Also I want to use the same scf calculations for thermoelectric
> calculations without additional scf.
> >
> >3. Could you please correct me if I am doing any mistake in the below
> steps?
> >
> >I am curious to know in particular: in normal dft+so calculations we do a
> 

Re: [Wien] Fwd: YS-PBE0 with -so

[tran]

Hi,

A few comments:

Using the "-redklist" option is for sure a very efficient
way to reduce the computational cost.

For post-SCF properties (optics, DOS, thermoelectric) which require
more k-points than for the normal SCF calculation, the option "-newklist"
is also extremely useful: after the normal SCF calculation
(and save_lapw), do just one iteration ("-newklist -i 1") with more
k-points, and then calculate the property.

"-redklist" and "-newklist" can be used simultaneously.

"-redklist" can be used for the normal SCF and/or for the
one-iteration step with more k-points.

As usual, the number of k-points is a parameter that needs to
be tested.

Your steps for DOS, band structure and optics look ok.

F. Tran

On Tuesday 2019-08-06 20:27, Dr. K. C. Bhamu wrote:


Date: Tue, 6 Aug 2019 20:27:10
From: Dr. K. C. Bhamu 
Reply-To: A Mailing list for WIEN2k users 
To: A Mailing list for WIEN2k users 
Subject: [Wien] Fwd: YS-PBE0 with -so

Dear Tran
I am performing YS-PBE0 on a scf (with -so) calculation with pbe-gga with 
Wien2k_18.1.
I have few  queries.
A.
1. My original scf(-so) has done with 7 7 5 shifted mesh. To reduce the 
computational cost I am using 3 3 2 mesh for YS-PBE0 (see appendix below how I 
did it).
Can we do this and if so then should we call it redklist?

2.
Again with a limited HPC facilities, how safer would be for the doss, band, 
optic calculations if we go with the 3 3 2 mesh?
Also I want to use the same scf calculations for thermoelectric calculations 
without additional scf.

3. Could you please correct me if I am doing any mistake in the below steps?

I am curious to know in particular: in normal dft+so calculations we do a additional step 
as "lapwso" in between lapw1 and lapw2 -so.
Is it okay here if we avoid both the steps i.e. lapw1 -so and lapwso for 
YS-PBE0+SO?

Steps:
x_lapw lapw2 -qtl -hf -so -p
x_lapw tetra -hf -so

run_bandplothf_lapw -p -qtl -redklist
x_lapw spaghetti -hf -p -so

x_lapw optic -hf -p -so
x_lapw joint -hf -p -so
x_lapw kram -p -so

Appendix:

$run_kgenhf_lapw

If you type 0 you can give 3 integers for nx,ny,nz
0
How many in x?
3
How many in y?
3
How many in z?
2
Do you want to shift? (0=no, 1=shift)
0
  NUMBER OF K-POINTS IN WHOLE CELL: (0 allows to specify 3 divisions of G)
 length of reciprocal lattice vectors:   0.549   0.549   0.387   0.000   0.000  
 0.000
  Specify 3 mesh-divisions (n1,n2,n3):
  Shift of k-mesh allowed. Do you want to shift: (0=no, 1=shift)
           6  k-points generated, ndiv=           3           3           2
KGEN ENDS
0.007u 0.038s 0:00.05 60.0% 0+0k 0+240io 0pf+0w
           1  symmetry operations without inversion
  NUMBER OF K-POINTS IN WHOLE CELL: (0 allows to specify 3 divisions of G)
 length of reciprocal lattice vectors:   0.549   0.549   0.387   0.000   0.000  
 0.000
  Specify 3 mesh-divisions (n1,n2,n3):
  Shift of k-mesh allowed. Do you want to shift: (0=no, 1=shift)
          18  k-points generated, ndiv=           3           3           2
KGEN ENDS
0.001u 0.036s 0:00.04 75.0% 0+0k 0+56io 0pf+0w


regards
Bhamu



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[Wien] Fwd: YS-PBE0 with -so

[Dr. K. C. Bhamu]

Dear Tran
I am performing YS-PBE0 on a scf (with -so) calculation with pbe-gga with
Wien2k_18.1.
I have few  queries.
A.
1. My original scf(-so) has done with 7 7 5 shifted mesh. To reduce the
computational cost I am using 3 3 2 mesh for YS-PBE0 (see appendix below
how I did it).
Can we do this and if so then should we call it redklist?

2.
Again with a limited HPC facilities, how safer would be for the doss, band,
optic calculations if we go with the 3 3 2 mesh?
Also I want to use the same scf calculations for thermoelectric
calculations without additional scf.

3. Could you please correct me if I am doing any mistake in the below steps?

I am curious to know in particular: in normal dft+so calculations we do a
additional step as "lapwso" in between lapw1 and lapw2 -so.
Is it okay here if we avoid both the steps i.e. lapw1 -so and lapwso for
YS-PBE0+SO?

Steps:
x_lapw lapw2 -qtl -hf -so -p
x_lapw tetra -hf -so

run_bandplothf_lapw -p -qtl -redklist
x_lapw spaghetti -hf -p -so

x_lapw optic -hf -p -so
x_lapw joint -hf -p -so
x_lapw kram -p -so

Appendix:

$run_kgenhf_lapw

If you type 0 you can give 3 integers for nx,ny,nz
0
How many in x?
3
How many in y?
3
How many in z?
2
Do you want to shift? (0=no, 1=shift)
0
  NUMBER OF K-POINTS IN WHOLE CELL: (0 allows to specify 3 divisions of G)
 length of reciprocal lattice vectors:   0.549   0.549   0.387   0.000
0.000   0.000
  Specify 3 mesh-divisions (n1,n2,n3):
  Shift of k-mesh allowed. Do you want to shift: (0=no, 1=shift)
   6  k-points generated, ndiv=   3   3   2
KGEN ENDS
0.007u 0.038s 0:00.05 60.0% 0+0k 0+240io 0pf+0w
   1  symmetry operations without inversion
  NUMBER OF K-POINTS IN WHOLE CELL: (0 allows to specify 3 divisions of G)
 length of reciprocal lattice vectors:   0.549   0.549   0.387   0.000
0.000   0.000
  Specify 3 mesh-divisions (n1,n2,n3):
  Shift of k-mesh allowed. Do you want to shift: (0=no, 1=shift)
  18  k-points generated, ndiv=   3   3   2
KGEN ENDS
0.001u 0.036s 0:00.04 75.0% 0+0k 0+56io 0pf+0w


regards
Bhamu
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Wien@zeus.theochem.tuwien.ac.at
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SEARCH the MAILING-LIST at:  
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[Wien] Fwd: WIEN2k Version 19.1

[Kamil Klier]

Colleagues,
Could you kindly verify my and my coworker's Jeff Spirko's access to the
Wien2k website?
Thanks ahead,
Kamil Klier

-- Forwarded message -
From: Spirko, Jeffery 
Date: Tue, Jun 18, 2019 at 10:20 AM
Subject: Re: [Wien] WIEN2k Version 19.1
To: Kamil Klier 


Kamil,

Yes, I think installing WIEN2k-19.1 is a good idea.  Installing that will
get me back into the swing of things.

I tried just now to see what release they have on their website, but the
login I have isn't working.  Could you verify it for me?

Kamil_97 / kk04_97


--
Dr. Jeff Spirko, Professional Asst. Professor of Physics

jeffery.spi...@tamucc.edu or jspi...@tamucc.edu,
Spring 2019 Office Hours:  TF Noon, MWR 1pm,
http://faculty.tamucc.edu/jspirko/calendar.html

Office: NRC- (inside NRC-1100), 361-825-6020, FAX: 361-825-5556

Texas A University-Corpus Christi
PENS Department
6300 Ocean Dr, Unit 5850
Corpus Christi, TX 78412-5850

--
*From:* Kamil Klier 
*Sent:* Tuesday, June 18, 2019 8:54 AM
*To:* Spirko, Jeffery
*Subject:* Fwd: [Wien] WIEN2k Version 19.1

Jeff,

Did you get this info?  Do we need to wait for Blaha's script for
implementing Wien2k-19 at CFN ?  If that's the case, would Wien2k-18 meet
our needs?  One of which is to work on EOS via volume dependence using
Birch-Murnaghan equation for E(p >> 1 bar).

Please let me know -

Kamil

-- Forwarded message -
From: *Peter Blaha* 
Date: Tue, Jun 18, 2019 at 4:23 AM
Subject: Re: [Wien] WIEN2k Version 19.1
To: 


For the next release we will prepare a script like:

check_minimal_software_requirements.sh, which will be a bash script and
thus should run everywhere, because it seems that on some systems not
even a csh is installed by default.

It will check for tcsh and either instructs the user to install a tcsh,
or set the path properly in all *_lapw scripts.

It will also check for ifort/mkl or gfortran/OpenBlas as minimal
requirements to install the sequential version of wien2k.

I do NOT intend to check for more sophisticated requirements except
maybe GNU Make, since this might also not be installed on some
"Mickey-mouse Linux" ??

On 6/15/19 7:39 PM, Gavin Abo wrote:
> *tcsh solution*
>
> If this solution is adopted, I suggest only changing the siteconfig_lapw
> script with csh to tcsh.
>
> Advantages:
>
> 1. Simple KISS solution of changing csh to tcsh
>
> 2. Developers (e.g. [1]) using csh symbolic link to tcsh do not
> introduce tcsh code into a csh script
>
> 3. WIEN2k contains a few tcsh scripts [2], which have been there since
> at least 2016 [3].  Perhaps it is better for users that an uninstall
> tcsh problem is noticed earlier [4] and not later during running of the
> the program were it might be overlooked [5,6].
>
> Disadvantages:
>
> 1. On Linux systems with only csh installed as part of the default
> installation, the install script will not work until tcsh is installed
>
> 2. The /bin/tcsh path might be different between Linux distributions
> (e.g., /usr/bin/tcsh [7]).  As I think was previously mentioned,
> siteconfig script likely could be updated in the future so a user can
> enter a path and have the scripts updated with the path so that users do
> not have to do it manually similar to what siteconfig_lapw does for perl
> or rsh/ssh.
>
> *csh solution*
>
> Advantages:
>
> 1. For Linux systems with only csh installed as part of the default
> installation, siteconfig_lapw should work as it has in the past
>
> Disadvantages:
>
> 1. I think I came up with a simple solution that might work, but it may
> be less convenient for software maintenance since if the number of sed
> lines grows, then additional alias and update_makefilesN lines need to
> be made.
>
> There currently are four places in siteconfig_lapw of WIEN2k 19.1 with
> execution of update_makefiles [8].
>
> Change lines:
>
> update_makefiles
>
> to
>
> update_makefiles01
> update_makefiles02
>
> Then, breaking the 'alias update_makefiles' into two different alias
> while using a Makefile.tmp1 file seems to work:
>
> alias update_makefiles01 'sed -e "s^_FOPT_^$FOPT^" < Makefile.orig |\\
>   sed -e "s^_FOPT_^$FOPT^" |\\
>   sed -e "s^_FPOPT_^$FPOPT^" |\\
>   sed -e "s^_OMP_SWITCH_^$OMP_SWITCH^" |\\
>   sed -e "s^_LDFLAGS_^$LDFLAGS^" |\\
>   sed -e "s^_DPARALLEL_^$DPARALLEL^" |\\
>   sed -e "s^_R_LIBS_^$R_LIBS^" |\\
>   sed -e "s^_RP_LIBS_^$RP_LIBS^" |\\
>   sed -e "s^_SCALAPACKROOT_^$SCALAPACKROOT^" |\\
>   sed -e "s^_SCALAPACK_LIBNAME_^$SCALAPACK_LIBNAME^" |\\
>   sed -e "s^_BLACSROOT_^$BLACSROOT^" |\\
>   sed -e "s^_BLACS_LIBNAME_^$BLACS_LIBNAME^" |\\
>   sed -e "s^_MKL_TARGET_ARCH_^$MKL_TARGET_ARCH^" |\\
>   sed -e "s^_LIBXCROOT_^$LIBXCROOT^" |\\
>   sed -e "s^_LIBXC_LIBNAME_^$LIBXC_LIBNAME^" |\\
>   sed -e "s^_LIBXC_LIBDNAME_^$LIBXC_LIBDNAME^" |\\
>   sed -e "s^_LIBXC_FORTRAN_^$LIBXC_FORTRAN^" |\\
>   sed -e "s^_FFTW_VERSION_^$FFTW_VERSION^"> Makefile.tmp1'
> alias update_makefiles02 'sed -e "s^_FFTWROOT_^$FFTWROOT^" <
> 

Re: [Wien] Fwd: warning: !!! Bravais lattice has changed. sgroup found: 51 (P m m a)

[Peter Blaha]

This shift cannot be correct. Usually it should be something like 1/2, 
1/3, 1/4 or 1/6, 1/8, ...  but not 0.47259


If you cannot manage, use the struct file from sgroup, But make sure 
that k-meshes are converged.


On 5/3/19 12:01 AM, Anup Shakya wrote:

Dear Prof. Blaha,

As suggested by you I made a supercell of 2x2x2 size and then replaced 4 
Pd atoms by 4 Si atoms and then initialized the structure. (In order to 
check for different configurations I will also substitute Pd atoms by Si 
atoms randomly and check which configuration gives minimum Energy). In 
the mean time when I initialized the substituted structure, x sgroup 
suggests an orthombic cell, So I followed the following:


*Use structure file generated by x sgroup NO*
*But then I get the following information:*
SPACE GROUP CONTAINS INVERSION

 BUT ATOMS SHOULD BE SHIFTED BY   0.  -3.87705800   3.97211150
 (NOTE: You must convert carthesian to internal coordinates)
0.0u 0.0s 0:00.00 0.0% 0+0k 0+56io 0pf+0w

*So then I made the sfhit like as shown below
*
*oot@kbmaiti:~/WIEN2k/NdPd# x supercell
  Program generates supercell from a WIEN struct file.

  Filename of struct file:
NdPd.struct

  Number of cells in x direction:
1
  Number of cells in y direction:
1
  Number of cells in z direction:
1
  Optional shift all atoms by the same amount (fractional coordinates).
  Please enter x shift:
0
  Please enter y shift:
-0.4725
  Please enter z shift:
0.47259
*

I converted the shift given in Cartesian coordinates to fractional 
co-ordinates. But then the structure is not correct as there are no Nd 
atoms at the edges after the given shift. And even after shift when I 
initialize I am getting the same thing as before and x sgroup still 
suggests and orthorhombic structure and I still get the information to 
shift the atoms. Should I accept the structure given by x sgroup and 
perform the calculations in the orthorhombic structure even though the 
experimental structure is hexagonal?

Please suggest.

Anup Pradhan Sakhya (Ph.D.)
Visiting Post-Doctoral Fellow
DCMP, TIFR, Mumbai

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--

  P.Blaha
--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at/TC_Blaha
--
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[Wien] Fwd: warning: !!! Bravais lattice has changed. sgroup found: 51 (P m m a)

[Anup Shakya]

Dear Prof. Blaha,

As suggested by you I made a supercell of 2x2x2 size and then replaced 4 Pd
atoms by 4 Si atoms and then initialized the structure. (In order to check
for different configurations I will also substitute Pd atoms by Si atoms
randomly and check which configuration gives minimum Energy). In the mean
time when I initialized the substituted structure, x sgroup suggests an
orthombic cell, So I followed the following:

*Use structure file generated by x sgroup NO*
*But then I get the following information:*
SPACE GROUP CONTAINS INVERSION

BUT ATOMS SHOULD BE SHIFTED BY   0.  -3.87705800   3.97211150
(NOTE: You must convert carthesian to internal coordinates)
0.0u 0.0s 0:00.00 0.0% 0+0k 0+56io 0pf+0w


*So then I made the sfhit like as shown below*



















*oot@kbmaiti:~/WIEN2k/NdPd# x supercell Program generates supercell from a
WIEN struct file.  Filename of struct file: NdPd.struct  Number of cells in
x direction: 1 Number of cells in y direction: 1 Number of cells in z
direction: 1 Optional shift all atoms by the same amount (fractional
coordinates).  Please enter x shift: 0 Please enter y shift: -0.4725 Please
enter z shift: 0.47259*

I converted the shift given in Cartesian coordinates to fractional
co-ordinates. But then the structure is not correct as there are no Nd
atoms at the edges after the given shift. And even after shift when I
initialize I am getting the same thing as before and x sgroup still
suggests and orthorhombic structure and I still get the information to
shift the atoms. Should I accept the structure given by x sgroup and
perform the calculations in the orthorhombic structure even though the
experimental structure is hexagonal?
Please suggest.

Anup Pradhan Sakhya (Ph.D.)
Visiting Post-Doctoral Fellow
DCMP, TIFR, Mumbai
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Re: [Wien] Fwd:

[Peter Blaha]

Do you think the structure you generated is a "statistical" occupation ???

You need to generate bigger supercells (without a preferred direction as 
in your trial structure) and bring some "randomness" into the 
occupations. The smallest cell I would accept is a 2x2x2 supercell. And 
you can try different distributions. Maybe you find by E-tot comparisons 
some preferred neighborhood 


PS: Due to the substitution you will of course break symmetry and no 
longer have P6/mmm. But usually you can use nn instead of sgroup to find 
equivalent atoms and keep the hexagonal unit cell (when the number of 
non-equivalent atoms and the number of symmetry operations are 
identical, there is no need to use the cell generated by sgroup).


Am 02.05.2019 um 03:07 schrieb Anup Shakya:

Dear All,

I am doing calculations on a material  Nd2PdSi3 which is of AlB2 
hexagonal structure (space group P6/mmm) with lattice constants a=b= 
4.103 ang and c = 4.204 ang. The positions of the atoms are as follows: 
R 1a site 0 0 0 and Pd and Si statistically distributed on the 2d site 
1/3  2/3  1/2 with 25 % and 75% respectively. I started making the 
structure using R at 1a site and Si at 2d site, so I get one Nd atom and 
two Si atoms.


Title
H   LATTICE,NONEQUIV.ATOMS:  2 191_P6/mmm
MODE OF CALC=RELA unit=ang
   7.754116  7.754116  7.944223 90.00 90.00120.00
ATOM  -1: X=0. Y=0. Z=0.
           MULT= 1          ISPLIT= 8
Nd         NPT=  781  R0=0.1000 RMT=    2.5000   Z: 60.000
LOCAL ROT MATRIX:    1.000 0.000 0.000
                      0.000 1.000 0.000
                      0.000 0.000 1.000
ATOM   2: X=0. Y=0.6667 Z=0.5000
           MULT= 2          ISPLIT= 8
ATOM   2:X= 0.6667 Y=0. Z=0.5000
Si         NPT=  781  R0=0.0001 RMT=    2.2200   Z: 14.000
LOCAL ROT MATRIX:    0.000 0.000 0.000
                      0.000 0.000 0.000
                      0.000 0.000 0.000
    0      NUMBER OF SYMMETRY OPERATIONS
~
In order to make the ratio of Pd:Si as 1:3, I have doubled the structure 
along x axis using the super cell program, The structure is shown below:


Title
P   LATTICE,NONEQUIV. ATOMS  4
MODE OF CALC=RELA unit=ang
  15.508232  7.754116  7.944223 90.00 90.00120.00
ATOM   1: X=0. Y=0. Z=0.
           MULT= 1          ISPLIT= 8
Nd         NPT=  781  R0=0.1000 RMT=    2.5000   Z: 60.0
LOCAL ROT MATRIX:    1.000 0.000 0.000
                      0.000 1.000 0.000
                      0.000 0.000 1.000
ATOM   2: X=0.5000 Y=0. Z=0.
           MULT= 1          ISPLIT= 8
Nd         NPT=  781  R0=0.1000 RMT=    2.5000   Z: 60.0
LOCAL ROT MATRIX:    1.000 0.000 0.000
                      0.000 1.000 0.000
                      0.000 0.000 1.000
ATOM   3: X=0.1666 Y=0.6667 Z=0.5000
           MULT= 2          ISPLIT= 8
ATOM   3: X=0.3334 Y=0. Z=0.5000
Si         NPT=  781  R0=0.0001 RMT=    2.2200   Z: 14.0
LOCAL ROT MATRIX:    0.000 0.000 0.000
                      0.000 0.000 0.000
                      0.000 0.000 0.000
ATOM   4: X=0. Y=0.6667 Z=0.5000
           MULT= 2          ISPLIT= 8
ATOM   4: X=0.8334 Y=0. Z=0.5000
Si         NPT=  781  R0=0.0001 RMT=    2.2200   Z: 14.0
LOCAL ROT MATRIX:    0.000 0.000 0.000
                      0.000 0.000 0.000
                      0.000 0.000 0.000
    0      NUMBER OF SYMMETRY OPERATIONS

After this I splitted the 2nd atomic position of the 3rd Si atom and 
then changed the atom from Si to Pd and the Z value to 46 i.e, for Pd 
and then saved the structure.


When I initialized I got the following warning:
SUMS TO 4.44000  LT.  NN-DIST= 4.47684
  WARNING: Mult not equal. PLEASE CHECK outputnn-file
  WARNING: ityp not equal. PLEASE CHECK outputnn-file
  WARNING: ityp not equal. PLEASE CHECK outputnn-file

Then I accepted the structure given by x sgroup and I get the following 
struture


Title
P   LATTICE,NONEQUIV.ATOMS:  6 25 Pmm2
              RELA
   7.754116  7.944223 13.430523 90.00 90.00 90.00
ATOM  -1: X=0. Y=0. Z=0.
           MULT= 1          ISPLIT= 8
Nd1        NPT=  781  R0=0.1000 RMT=    2.5000   Z: 60.0
LOCAL ROT MATRIX:    1.000 0.000 0.000
                      0.000 1.000 0.000
                      0.000 0.000 1.000
ATOM  -2: X=0.5000 Y=0. Z=0.5000
           MULT= 1          ISPLIT= 8
Nd2        NPT=  781  R0=0.1000 RMT=    2.5000   Z: 60.0
LOCAL ROT MATRIX:    1.000 0.000 0.000
                      0.000 1.000 0.000
                      0.000 0.000 1.000
ATOM  -3: X=0.4999 Y=0.5000 Z=0.8334
       

[Wien] Fwd:

[Anup Shakya]

Dear All,

I am doing calculations on a material  Nd2PdSi3 which is of AlB2 hexagonal
structure (space group P6/mmm) with lattice constants a=b= 4.103 ang and c
= 4.204 ang. The positions of the atoms are as follows: R 1a site 0 0 0 and
Pd and Si statistically distributed on the 2d site 1/3  2/3  1/2 with 25 %
and 75% respectively. I started making the structure using R at 1a site and
Si at 2d site, so I get one Nd atom and two Si atoms.

Title
H   LATTICE,NONEQUIV.ATOMS:  2 191_P6/mmm
MODE OF CALC=RELA unit=ang
  7.754116  7.754116  7.944223 90.00 90.00120.00
ATOM  -1: X=0. Y=0. Z=0.
  MULT= 1  ISPLIT= 8
Nd NPT=  781  R0=0.1000 RMT=2.5000   Z: 60.000
LOCAL ROT MATRIX:1.000 0.000 0.000
 0.000 1.000 0.000
 0.000 0.000 1.000
ATOM   2: X=0. Y=0.6667 Z=0.5000
  MULT= 2  ISPLIT= 8
ATOM   2:X= 0.6667 Y=0. Z=0.5000
Si NPT=  781  R0=0.0001 RMT=2.2200   Z: 14.000
LOCAL ROT MATRIX:0.000 0.000 0.000
 0.000 0.000 0.000
 0.000 0.000 0.000
   0  NUMBER OF SYMMETRY OPERATIONS
~

In order to make the ratio of Pd:Si as 1:3, I have doubled the structure
along x axis using the super cell program, The structure is shown below:

Title
P   LATTICE,NONEQUIV. ATOMS  4
MODE OF CALC=RELA unit=ang
 15.508232  7.754116  7.944223 90.00 90.00120.00
ATOM   1: X=0. Y=0. Z=0.
  MULT= 1  ISPLIT= 8
Nd NPT=  781  R0=0.1000 RMT=2.5000   Z: 60.0
LOCAL ROT MATRIX:1.000 0.000 0.000
 0.000 1.000 0.000
 0.000 0.000 1.000
ATOM   2: X=0.5000 Y=0. Z=0.
  MULT= 1  ISPLIT= 8
Nd NPT=  781  R0=0.1000 RMT=2.5000   Z: 60.0
LOCAL ROT MATRIX:1.000 0.000 0.000
 0.000 1.000 0.000
 0.000 0.000 1.000
ATOM   3: X=0.1666 Y=0.6667 Z=0.5000
  MULT= 2  ISPLIT= 8
ATOM   3: X=0.3334 Y=0. Z=0.5000
Si NPT=  781  R0=0.0001 RMT=2.2200   Z: 14.0
LOCAL ROT MATRIX:0.000 0.000 0.000
 0.000 0.000 0.000
 0.000 0.000 0.000
ATOM   4: X=0. Y=0.6667 Z=0.5000
  MULT= 2  ISPLIT= 8
ATOM   4: X=0.8334 Y=0. Z=0.5000
Si NPT=  781  R0=0.0001 RMT=2.2200   Z: 14.0
LOCAL ROT MATRIX:0.000 0.000 0.000
 0.000 0.000 0.000
 0.000 0.000 0.000
   0  NUMBER OF SYMMETRY OPERATIONS

After this I splitted the 2nd atomic position of the 3rd Si atom and then
changed the atom from Si to Pd and the Z value to 46 i.e, for Pd and then
saved the structure.

When I initialized I got the following warning:
SUMS TO 4.44000  LT.  NN-DIST= 4.47684
 WARNING: Mult not equal. PLEASE CHECK outputnn-file
 WARNING: ityp not equal. PLEASE CHECK outputnn-file
 WARNING: ityp not equal. PLEASE CHECK outputnn-file

Then I accepted the structure given by x sgroup and I get the following
struture

Title
P   LATTICE,NONEQUIV.ATOMS:  6 25 Pmm2
 RELA
  7.754116  7.944223 13.430523 90.00 90.00 90.00
ATOM  -1: X=0. Y=0. Z=0.
  MULT= 1  ISPLIT= 8
Nd1NPT=  781  R0=0.1000 RMT=2.5000   Z: 60.0
LOCAL ROT MATRIX:1.000 0.000 0.000
 0.000 1.000 0.000
 0.000 0.000 1.000
ATOM  -2: X=0.5000 Y=0. Z=0.5000
  MULT= 1  ISPLIT= 8
Nd2NPT=  781  R0=0.1000 RMT=2.5000   Z: 60.0
LOCAL ROT MATRIX:1.000 0.000 0.000
 0.000 1.000 0.000
 0.000 0.000 1.000
ATOM  -3: X=0.4999 Y=0.5000 Z=0.8334
  MULT= 1  ISPLIT= 8
Pd1NPT=  781  R0=0.1000 RMT=2.5000   Z: 46.0
LOCAL ROT MATRIX:1.000 0.000 0.000
 0.000 1.000 0.000
 0.000 0.000 1.000
ATOM  -4: X=0. Y=0.5000 Z=0.3334
  MULT= 1  ISPLIT= 8
Si1NPT=  781  R0=0.0001 RMT=1.8900   Z: 14.0
LOCAL ROT MATRIX:1.000 0.000 0.000
 0.000 1.000 0.000
 0.000 0.000 1.000
ATOM  -5: X=0.5001 Y=0.5000 Z=0.1666
  MULT= 1  ISPLIT= 8
Si2NPT=  781  R0=0.0001 RMT=1.8900   Z: 14.0
LOCAL ROT MATRIX:1.000 0.000 0.000
 0.000 1.000 0.000
 0.000 0.000 

Re: [Wien] Fwd: Installation issue

[Indranil mal]

Thank you sir. The problem was with XCRYSDEN_TOPDIR. Now solved.

Thanking  you

Indranil

On Tue, Apr 30, 2019 at 12:33 PM Gavin Abo  wrote:

> In your .bashrc, check if you have:
>
> XCRYSDEN_TOPDIR=/usr/share/xcrysden
> XCRYSDEN_LIB_BINDIR=/usr/lib/xcrysden
> export XCRYSDEN_TOPDIR XCRYSDEN_LIB_BINDIR
>
> If not, you might try that.  Make sure you kill and restart w2web after
> making the change to .bashrc.
>
> If that doesn't work, it may be easier to uninstall xcrysden with your
> package manager (e.g. sudo apt remove xcrysden) and install the xcrysden
> semishared binary package [
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17895.html
> ].
>
> However, you have to compile from source (xcrysden-1.5.60.tar.gz) [
> http://www.xcrysden.org/Download.html ,
> http://www.xcrysden.org/doc/install.html#__toc__6 ] if you want to patch
> it:
>
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18004.html
> On 4/29/2019 11:11 PM, Indranil mal wrote:
>
> yes sir. still the problem is there. No issue sir I can manually see the
> structures.
>
>
> Thanking you
> Indranil
>
> On Mon, Apr 29, 2019 at 8:37 PM Peter Blaha 
> wrote:
>
>> Did you do the killing and restart of w2web ???
>>
>> Am 29.04.2019 um 14:24 schrieb Indranil mal:
>> > By using the command line "xcrysden --wien_struct case.struct" I can
>> see
>> > the structures and the view structure button is also showing in w2web.
>> > But When click on the view structure button "Requires X-Windows system
>> > ... " message is coming.
>> >
>> > Thanking you
>> >
>> > Indranil
>> >
>> > On Fri, Apr 26, 2019 at 11:02 AM Peter Blaha
>> > mailto:pbl...@theochem.tuwien.ac.at>>
>> wrote:
>> >
>> > change into a directory where you have a case.struct file.
>> > Can you open it using:
>> >
>> > xcrysden --wien_struct case.struct
>> >
>> > If yes, then xcrysden is properly installed. If you do  not see the
>> > view
>> > structure button in w2web, you have to kill w2web and restart it
>> again:
>> >
>> > ps -ef|grep w2web   #  this gives you the "PID" of w2web, a number
>> on
>> > the left side
>> > kill PID#
>> >
>> > and repeat the ps command until you do not find w2web anymore. Then
>> > start w2web again by typing:
>> >
>> > w2web
>> >
>> > Regards
>> >
>> > Am 26.04.2019 um 06:00 schrieb Indranil mal:
>> >  > I have followed your suggestion and it is working except the
>> > xcrysden is
>> >  > not linked, can not view structures.
>> >  >
>> >  > dps@dps-lab:~$ whereis xcrysden
>> >  > xcrysden: /usr/bin/xcrysden /usr/lib/xcrysden /usr/share/xcrysden
>> >  > /home/dps/WIEN2K/xcrysden /usr/share/man/man1/xcrysden.1.gz
>> >  >
>> >  > XCRYSDEN_TOPDIR=/usr/share/xcrysden
>> >  > XCRYSDEN_SCRATCH=/home/dps/xcrys_tmp
>> >  >
>> >  > unable to edit the top directory. However I have installed
>> > xcrysden from
>> >  > UBUNTU software library.
>> >  >
>> >  >
>> >  > Thanking you
>> >  >
>> >  > Indranil
>> >  >
>> >  >
>> >  > On Tue, Apr 23, 2019 at 6:41 PM Peter Blaha
>> >  > > > 
>> > > > >> wrote:
>> >  >
>> >  > I suggest that you first do only the sequential installation.
>> >  >
>> >  > For this (and for your hardware) you don't need mpi,
>> > scalapack or elpa.
>> >  >
>> >  > Change into SRC_lapw0 and inspect the compile.msg file in
>> > more detail.
>> >  > You may see more informative messages then what you posted.
>> >  >
>> >  > You can also recompile again simply by typing "make" in
>> > SRC_lapw0.
>> >  >
>> >  > PS: If this was the only error in siteconfig after
>> > compilation of all
>> >  > programs, it might be your libxc installation. (remove
>> > -DLIBXC, and the
>> >  > corresponding includes and libraries in the Makefile of
>> > SRC_lapw0.
>> >  >
>> >  > On 4/23/19 10:00 AM, Indranil mal wrote:
>> >  >  > I am using a PC with intel i7 32GB RAM and 2TB HDD with
>> > UBUNTU 18.04
>> >  >  > LTS. I have installed OpenBLAS-0.2.20 and using GNU
>> > FORTRAN and c
>> >  >  > compiler and my settings for compiler/Linker , Libraries
>> > are as
>> >  > followed
>> >  >  >
>> >  >  >   Current settings:
>> >  >  >O   Compiler options:-ffree-form -O2
>> >  > -ffree-line-length-none
>> >  >  >L   Linker Flags:$(FOPT)
>> >  >  >P   Preprocessor flags   '-DParallel'
>> >  >  >R   R_LIBS (LAPACK+BLAS):-llapack -lblas -lpthread
>> >  >  >X   LIBX options:-DLIBXC
>> -I/opt/etsf/include
>> >  >  >LIBXC-LIBS:  -L/opt/etsf/lib/ -lxcf03
>> 

Re: [Wien] Fwd: Installation issue

[Gavin Abo]

In your .bashrc, check if you have:

XCRYSDEN_TOPDIR=/usr/share/xcrysden
XCRYSDEN_LIB_BINDIR=/usr/lib/xcrysden
export XCRYSDEN_TOPDIR XCRYSDEN_LIB_BINDIR

If not, you might try that.  Make sure you kill and restart w2web after 
making the change to .bashrc.


If that doesn't work, it may be easier to uninstall xcrysden with your 
package manager (e.g. sudo apt remove xcrysden) and install the xcrysden 
semishared binary package [ 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17895.html 
].


However, you have to compile from source (xcrysden-1.5.60.tar.gz) [ 
http://www.xcrysden.org/Download.html , 
http://www.xcrysden.org/doc/install.html#__toc__6 ] if you want to patch it:


https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18004.html

On 4/29/2019 11:11 PM, Indranil mal wrote:
yes sir. still the problem is there. No issue sir I can manually see 
the structures.



Thanking you
Indranil

On Mon, Apr 29, 2019 at 8:37 PM Peter Blaha 
mailto:pbl...@theochem.tuwien.ac.at>> 
wrote:


Did you do the killing and restart of w2web ???

Am 29.04.2019 um 14:24 schrieb Indranil mal:
> By using the command line "xcrysden --wien_struct case.struct" I
can see
> the structures and the view structure button is also showing in
w2web.
> But When click on the view structure button "Requires X-Windows
system
> ... " message is coming.
>
> Thanking you
>
> Indranil
>
> On Fri, Apr 26, 2019 at 11:02 AM Peter Blaha
> mailto:pbl...@theochem.tuwien.ac.at>
>> wrote:
>
>     change into a directory where you have a case.struct file.
>     Can you open it using:
>
>     xcrysden --wien_struct case.struct
>
>     If yes, then xcrysden is properly installed. If you do  not
see the
>     view
>     structure button in w2web, you have to kill w2web and
restart it again:
>
>     ps -ef|grep w2web   #  this gives you the "PID" of w2web, a
number on
>     the left side
>     kill PID            #
>
>     and repeat the ps command until you do not find w2web
anymore. Then
>     start w2web again by typing:
>
>     w2web
>
>     Regards
>
>     Am 26.04.2019 um 06:00 schrieb Indranil mal:
>      > I have followed your suggestion and it is working except the
>     xcrysden is
>      > not linked, can not view structures.
>      >
>      > dps@dps-lab:~$ whereis xcrysden
>      > xcrysden: /usr/bin/xcrysden /usr/lib/xcrysden
/usr/share/xcrysden
>      > /home/dps/WIEN2K/xcrysden /usr/share/man/man1/xcrysden.1.gz
>      >
>      > XCRYSDEN_TOPDIR=/usr/share/xcrysden
>      > XCRYSDEN_SCRATCH=/home/dps/xcrys_tmp
>      >
>      > unable to edit the top directory. However I have installed
>     xcrysden from
>      > UBUNTU software library.
>      >
>      >
>      > Thanking you
>      >
>      > Indranil
>      >
>      >
>      > On Tue, Apr 23, 2019 at 6:41 PM Peter Blaha
>      > mailto:pbl...@theochem.tuwien.ac.at>
>     >
>     
>           >
>      >     I suggest that you first do only the sequential
installation.
>      >
>      >     For this (and for your hardware) you don't need mpi,
>     scalapack or elpa.
>      >
>      >     Change into SRC_lapw0 and inspect the compile.msg file in
>     more detail.
>      >     You may see more informative messages then what you
posted.
>      >
>      >     You can also recompile again simply by typing "make" in
>     SRC_lapw0.
>      >
>      >     PS: If this was the only error in siteconfig after
>     compilation of all
>      >     programs, it might be your libxc installation. (remove
>     -DLIBXC, and the
>      >     corresponding includes and libraries in the Makefile of
>     SRC_lapw0.
>      >
>      >     On 4/23/19 10:00 AM, Indranil mal wrote:
>      >      > I am using a PC with intel i7 32GB RAM and 2TB HDD
with
>     UBUNTU 18.04
>      >      > LTS. I have installed OpenBLAS-0.2.20 and using GNU
>     FORTRAN and c
>      >      > compiler and my settings for compiler/Linker ,
Libraries
>     are as
>      >     followed
>      >      >
>      >      >   Current settings:
>      >      >    O   Compiler options: -ffree-form -O2
>      >     -ffree-line-length-none
>      >      >    L   Linker Flags: $(FOPT)
>      >      >    P   Preprocessor flags '-DParallel'
>      >      >    R   R_LIBS 

Re: [Wien] Fwd: Installation issue

[Indranil mal]

yes sir. still the problem is there. No issue sir I can manually see the
structures.


Thanking you
Indranil

On Mon, Apr 29, 2019 at 8:37 PM Peter Blaha 
wrote:

> Did you do the killing and restart of w2web ???
>
> Am 29.04.2019 um 14:24 schrieb Indranil mal:
> > By using the command line "xcrysden --wien_struct case.struct" I can see
> > the structures and the view structure button is also showing in w2web.
> > But When click on the view structure button "Requires X-Windows system
> > ... " message is coming.
> >
> > Thanking you
> >
> > Indranil
> >
> > On Fri, Apr 26, 2019 at 11:02 AM Peter Blaha
> > mailto:pbl...@theochem.tuwien.ac.at>>
> wrote:
> >
> > change into a directory where you have a case.struct file.
> > Can you open it using:
> >
> > xcrysden --wien_struct case.struct
> >
> > If yes, then xcrysden is properly installed. If you do  not see the
> > view
> > structure button in w2web, you have to kill w2web and restart it
> again:
> >
> > ps -ef|grep w2web   #  this gives you the "PID" of w2web, a number on
> > the left side
> > kill PID#
> >
> > and repeat the ps command until you do not find w2web anymore. Then
> > start w2web again by typing:
> >
> > w2web
> >
> > Regards
> >
> > Am 26.04.2019 um 06:00 schrieb Indranil mal:
> >  > I have followed your suggestion and it is working except the
> > xcrysden is
> >  > not linked, can not view structures.
> >  >
> >  > dps@dps-lab:~$ whereis xcrysden
> >  > xcrysden: /usr/bin/xcrysden /usr/lib/xcrysden /usr/share/xcrysden
> >  > /home/dps/WIEN2K/xcrysden /usr/share/man/man1/xcrysden.1.gz
> >  >
> >  > XCRYSDEN_TOPDIR=/usr/share/xcrysden
> >  > XCRYSDEN_SCRATCH=/home/dps/xcrys_tmp
> >  >
> >  > unable to edit the top directory. However I have installed
> > xcrysden from
> >  > UBUNTU software library.
> >  >
> >  >
> >  > Thanking you
> >  >
> >  > Indranil
> >  >
> >  >
> >  > On Tue, Apr 23, 2019 at 6:41 PM Peter Blaha
> >  >  > 
> >  > >> wrote:
> >  >
> >  > I suggest that you first do only the sequential installation.
> >  >
> >  > For this (and for your hardware) you don't need mpi,
> > scalapack or elpa.
> >  >
> >  > Change into SRC_lapw0 and inspect the compile.msg file in
> > more detail.
> >  > You may see more informative messages then what you posted.
> >  >
> >  > You can also recompile again simply by typing "make" in
> > SRC_lapw0.
> >  >
> >  > PS: If this was the only error in siteconfig after
> > compilation of all
> >  > programs, it might be your libxc installation. (remove
> > -DLIBXC, and the
> >  > corresponding includes and libraries in the Makefile of
> > SRC_lapw0.
> >  >
> >  > On 4/23/19 10:00 AM, Indranil mal wrote:
> >  >  > I am using a PC with intel i7 32GB RAM and 2TB HDD with
> > UBUNTU 18.04
> >  >  > LTS. I have installed OpenBLAS-0.2.20 and using GNU
> > FORTRAN and c
> >  >  > compiler and my settings for compiler/Linker , Libraries
> > are as
> >  > followed
> >  >  >
> >  >  >   Current settings:
> >  >  >O   Compiler options:-ffree-form -O2
> >  > -ffree-line-length-none
> >  >  >L   Linker Flags:$(FOPT)
> >  >  >P   Preprocessor flags   '-DParallel'
> >  >  >R   R_LIBS (LAPACK+BLAS):-llapack -lblas -lpthread
> >  >  >X   LIBX options:-DLIBXC -I/opt/etsf/include
> >  >  >LIBXC-LIBS:  -L/opt/etsf/lib/ -lxcf03
> -lxc
> >  >  >
> >  >  > I have installed FFTW3 and mpi but could not install ELPA
> > getting
> >  > the
> >  >  > error " No usable BLACS found. If installed in a
> > non-standard place,
> >  >  > please specify suitable LDFLAGS and FCFLAGS as arguments to
> >  > configure".
> >  >  > And that is why I did not configure the parallel computing.
> >  >  >
> >  >  > When I am trying to compile the getting the following
> > error and
> >  > attached
> >  >  > the compile.msg file. Please help me to install WIEN2K in
> > my system.
> >  >  >
> >  >  > done.
> >  >  >
> >  >  > Compile time errors (if any) were:
> >  >  > SRC_lapw0/compile.msg:collect2: error: ld returned 1 exit
> > status
> >  >  > SRC_lapw0/compile.msg:make[1]: *** [lapw0] Error 1
> >  >  > SRC_lapw0/compile.msg:make: *** [seq] Error 2
> >  >  >
> >  >  > Thanking you
> >  >  >
> >  >  > Indranil
> >  >  >
> >  >  >
> >  >  > 

Re: [Wien] Fwd: Installation issue

[Peter Blaha]

Did you do the killing and restart of w2web ???

Am 29.04.2019 um 14:24 schrieb Indranil mal:
By using the command line "xcrysden --wien_struct case.struct" I can see 
the structures and the view structure button is also showing in w2web. 
But When click on the view structure button "Requires X-Windows system 
... " message is coming.


Thanking you

Indranil

On Fri, Apr 26, 2019 at 11:02 AM Peter Blaha 
mailto:pbl...@theochem.tuwien.ac.at>> wrote:


change into a directory where you have a case.struct file.
Can you open it using:

xcrysden --wien_struct case.struct

If yes, then xcrysden is properly installed. If you do  not see the
view
structure button in w2web, you have to kill w2web and restart it again:

ps -ef|grep w2web   #  this gives you the "PID" of w2web, a number on
the left side
kill PID            #

and repeat the ps command until you do not find w2web anymore. Then
start w2web again by typing:

w2web

Regards

Am 26.04.2019 um 06:00 schrieb Indranil mal:
 > I have followed your suggestion and it is working except the
xcrysden is
 > not linked, can not view structures.
 >
 > dps@dps-lab:~$ whereis xcrysden
 > xcrysden: /usr/bin/xcrysden /usr/lib/xcrysden /usr/share/xcrysden
 > /home/dps/WIEN2K/xcrysden /usr/share/man/man1/xcrysden.1.gz
 >
 > XCRYSDEN_TOPDIR=/usr/share/xcrysden
 > XCRYSDEN_SCRATCH=/home/dps/xcrys_tmp
 >
 > unable to edit the top directory. However I have installed
xcrysden from
 > UBUNTU software library.
 >
 >
 > Thanking you
 >
 > Indranil
 >
 >
 > On Tue, Apr 23, 2019 at 6:41 PM Peter Blaha
 > mailto:pbl...@theochem.tuwien.ac.at>
>> wrote:
 >
 >     I suggest that you first do only the sequential installation.
 >
 >     For this (and for your hardware) you don't need mpi,
scalapack or elpa.
 >
 >     Change into SRC_lapw0 and inspect the compile.msg file in
more detail.
 >     You may see more informative messages then what you posted.
 >
 >     You can also recompile again simply by typing "make" in
SRC_lapw0.
 >
 >     PS: If this was the only error in siteconfig after
compilation of all
 >     programs, it might be your libxc installation. (remove
-DLIBXC, and the
 >     corresponding includes and libraries in the Makefile of
SRC_lapw0.
 >
 >     On 4/23/19 10:00 AM, Indranil mal wrote:
 >      > I am using a PC with intel i7 32GB RAM and 2TB HDD with
UBUNTU 18.04
 >      > LTS. I have installed OpenBLAS-0.2.20 and using GNU
FORTRAN and c
 >      > compiler and my settings for compiler/Linker , Libraries
are as
 >     followed
 >      >
 >      >   Current settings:
 >      >    O   Compiler options:    -ffree-form -O2
 >     -ffree-line-length-none
 >      >    L   Linker Flags:    $(FOPT)
 >      >    P   Preprocessor flags   '-DParallel'
 >      >    R   R_LIBS (LAPACK+BLAS):    -llapack -lblas -lpthread
 >      >    X   LIBX options:    -DLIBXC -I/opt/etsf/include
 >      >    LIBXC-LIBS:  -L/opt/etsf/lib/ -lxcf03 -lxc
 >      >
 >      > I have installed FFTW3 and mpi but could not install ELPA
getting
 >     the
 >      > error " No usable BLACS found. If installed in a
non-standard place,
 >      > please specify suitable LDFLAGS and FCFLAGS as arguments to
 >     configure".
 >      > And that is why I did not configure the parallel computing.
 >      >
 >      > When I am trying to compile the getting the following
error and
 >     attached
 >      > the compile.msg file. Please help me to install WIEN2K in
my system.
 >      >
 >      > done.
 >      >
 >      > Compile time errors (if any) were:
 >      > SRC_lapw0/compile.msg:collect2: error: ld returned 1 exit
status
 >      > SRC_lapw0/compile.msg:make[1]: *** [lapw0] Error 1
 >      > SRC_lapw0/compile.msg:make: *** [seq] Error 2
 >      >
 >      > Thanking you
 >      >
 >      > Indranil
 >      >
 >      >
 >      > ___
 >      > Wien mailing list
 >      > Wien@zeus.theochem.tuwien.ac.at

 >     >
 >      > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
 >      > SEARCH the MAILING-LIST at:
 >
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
 >      >
 >
 >     --
 >
 >                                             P.Blaha
 >   
  --

 >     

Re: [Wien] Fwd: Installation issue

[Indranil mal]

By using the command line "xcrysden --wien_struct case.struct" I can see
the structures and the view structure button is also showing in w2web. But
When click on the view structure button "Requires X-Windows system ... "
message is coming.

Thanking you

Indranil

On Fri, Apr 26, 2019 at 11:02 AM Peter Blaha 
wrote:

> change into a directory where you have a case.struct file.
> Can you open it using:
>
> xcrysden --wien_struct case.struct
>
> If yes, then xcrysden is properly installed. If you do  not see the view
> structure button in w2web, you have to kill w2web and restart it again:
>
> ps -ef|grep w2web   #  this gives you the "PID" of w2web, a number on
> the left side
> kill PID#
>
> and repeat the ps command until you do not find w2web anymore. Then
> start w2web again by typing:
>
> w2web
>
> Regards
>
> Am 26.04.2019 um 06:00 schrieb Indranil mal:
> > I have followed your suggestion and it is working except the xcrysden is
> > not linked, can not view structures.
> >
> > dps@dps-lab:~$ whereis xcrysden
> > xcrysden: /usr/bin/xcrysden /usr/lib/xcrysden /usr/share/xcrysden
> > /home/dps/WIEN2K/xcrysden /usr/share/man/man1/xcrysden.1.gz
> >
> > XCRYSDEN_TOPDIR=/usr/share/xcrysden
> > XCRYSDEN_SCRATCH=/home/dps/xcrys_tmp
> >
> > unable to edit the top directory. However I have installed xcrysden from
> > UBUNTU software library.
> >
> >
> > Thanking you
> >
> > Indranil
> >
> >
> > On Tue, Apr 23, 2019 at 6:41 PM Peter Blaha
> > mailto:pbl...@theochem.tuwien.ac.at>>
> wrote:
> >
> > I suggest that you first do only the sequential installation.
> >
> > For this (and for your hardware) you don't need mpi, scalapack or
> elpa.
> >
> > Change into SRC_lapw0 and inspect the compile.msg file in more
> detail.
> > You may see more informative messages then what you posted.
> >
> > You can also recompile again simply by typing "make" in SRC_lapw0.
> >
> > PS: If this was the only error in siteconfig after compilation of all
> > programs, it might be your libxc installation. (remove -DLIBXC, and
> the
> > corresponding includes and libraries in the Makefile of SRC_lapw0.
> >
> > On 4/23/19 10:00 AM, Indranil mal wrote:
> >  > I am using a PC with intel i7 32GB RAM and 2TB HDD with UBUNTU
> 18.04
> >  > LTS. I have installed OpenBLAS-0.2.20 and using GNU FORTRAN and c
> >  > compiler and my settings for compiler/Linker , Libraries are as
> > followed
> >  >
> >  >   Current settings:
> >  >O   Compiler options:-ffree-form -O2
> > -ffree-line-length-none
> >  >L   Linker Flags:$(FOPT)
> >  >P   Preprocessor flags   '-DParallel'
> >  >R   R_LIBS (LAPACK+BLAS):-llapack -lblas -lpthread
> >  >X   LIBX options:-DLIBXC -I/opt/etsf/include
> >  >LIBXC-LIBS:  -L/opt/etsf/lib/ -lxcf03 -lxc
> >  >
> >  > I have installed FFTW3 and mpi but could not install ELPA getting
> > the
> >  > error " No usable BLACS found. If installed in a non-standard
> place,
> >  > please specify suitable LDFLAGS and FCFLAGS as arguments to
> > configure".
> >  > And that is why I did not configure the parallel computing.
> >  >
> >  > When I am trying to compile the getting the following error and
> > attached
> >  > the compile.msg file. Please help me to install WIEN2K in my
> system.
> >  >
> >  > done.
> >  >
> >  > Compile time errors (if any) were:
> >  > SRC_lapw0/compile.msg:collect2: error: ld returned 1 exit status
> >  > SRC_lapw0/compile.msg:make[1]: *** [lapw0] Error 1
> >  > SRC_lapw0/compile.msg:make: *** [seq] Error 2
> >  >
> >  > Thanking you
> >  >
> >  > Indranil
> >  >
> >  >
> >  > ___
> >  > Wien mailing list
> >  > Wien@zeus.theochem.tuwien.ac.at
> > 
> >  > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> >  > SEARCH the MAILING-LIST at:
> >
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
> >  >
> >
> > --
> >
> > P.Blaha
> >
>  --
> > Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> > Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
> > Email: bl...@theochem.tuwien.ac.at
> > WIEN2k: http://www.wien2k.at
> > WWW: http://www.imc.tuwien.ac.at/TC_Blaha
> >
>  --
> > ___
> > Wien mailing list
> > Wien@zeus.theochem.tuwien.ac.at  Wien@zeus.theochem.tuwien.ac.at>
> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> > SEARCH the MAILING-LIST at:
> >
> 

Re: [Wien] Fwd: Installation issue

[Peter Blaha]

change into a directory where you have a case.struct file.
Can you open it using:

xcrysden --wien_struct case.struct

If yes, then xcrysden is properly installed. If you do  not see the view 
structure button in w2web, you have to kill w2web and restart it again:


ps -ef|grep w2web   #  this gives you the "PID" of w2web, a number on 
the left side

kill PID#

and repeat the ps command until you do not find w2web anymore. Then 
start w2web again by typing:


w2web

Regards

Am 26.04.2019 um 06:00 schrieb Indranil mal:
I have followed your suggestion and it is working except the xcrysden is 
not linked, can not view structures.


dps@dps-lab:~$ whereis xcrysden
xcrysden: /usr/bin/xcrysden /usr/lib/xcrysden /usr/share/xcrysden 
/home/dps/WIEN2K/xcrysden /usr/share/man/man1/xcrysden.1.gz


XCRYSDEN_TOPDIR=/usr/share/xcrysden
XCRYSDEN_SCRATCH=/home/dps/xcrys_tmp

unable to edit the top directory. However I have installed xcrysden from 
UBUNTU software library.



Thanking you

Indranil


On Tue, Apr 23, 2019 at 6:41 PM Peter Blaha 
mailto:pbl...@theochem.tuwien.ac.at>> wrote:


I suggest that you first do only the sequential installation.

For this (and for your hardware) you don't need mpi, scalapack or elpa.

Change into SRC_lapw0 and inspect the compile.msg file in more detail.
You may see more informative messages then what you posted.

You can also recompile again simply by typing "make" in SRC_lapw0.

PS: If this was the only error in siteconfig after compilation of all
programs, it might be your libxc installation. (remove -DLIBXC, and the
corresponding includes and libraries in the Makefile of SRC_lapw0.

On 4/23/19 10:00 AM, Indranil mal wrote:
 > I am using a PC with intel i7 32GB RAM and 2TB HDD with UBUNTU 18.04
 > LTS. I have installed OpenBLAS-0.2.20 and using GNU FORTRAN and c
 > compiler and my settings for compiler/Linker , Libraries are as
followed
 >
 >   Current settings:
 >    O   Compiler options:    -ffree-form -O2
-ffree-line-length-none
 >    L   Linker Flags:    $(FOPT)
 >    P   Preprocessor flags   '-DParallel'
 >    R   R_LIBS (LAPACK+BLAS):    -llapack -lblas -lpthread
 >    X   LIBX options:    -DLIBXC -I/opt/etsf/include
 >    LIBXC-LIBS:  -L/opt/etsf/lib/ -lxcf03 -lxc
 >
 > I have installed FFTW3 and mpi but could not install ELPA getting
the
 > error " No usable BLACS found. If installed in a non-standard place,
 > please specify suitable LDFLAGS and FCFLAGS as arguments to
configure".
 > And that is why I did not configure the parallel computing.
 >
 > When I am trying to compile the getting the following error and
attached
 > the compile.msg file. Please help me to install WIEN2K in my system.
 >
 > done.
 >
 > Compile time errors (if any) were:
 > SRC_lapw0/compile.msg:collect2: error: ld returned 1 exit status
 > SRC_lapw0/compile.msg:make[1]: *** [lapw0] Error 1
 > SRC_lapw0/compile.msg:make: *** [seq] Error 2
 >
 > Thanking you
 >
 > Indranil
 >
 >
 > ___
 > Wien mailing list
 > Wien@zeus.theochem.tuwien.ac.at

 > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
 > SEARCH the MAILING-LIST at:
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
 >

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--
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Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
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Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
WWW: 

Re: [Wien] Fwd: Installation issue

[Indranil mal]

I have followed your suggestion and it is working except the xcrysden is
not linked, can not view structures.

dps@dps-lab:~$ whereis xcrysden
xcrysden: /usr/bin/xcrysden /usr/lib/xcrysden /usr/share/xcrysden
/home/dps/WIEN2K/xcrysden /usr/share/man/man1/xcrysden.1.gz

XCRYSDEN_TOPDIR=/usr/share/xcrysden
XCRYSDEN_SCRATCH=/home/dps/xcrys_tmp

unable to edit the top directory. However I have installed xcrysden from
UBUNTU software library.


Thanking you

Indranil


On Tue, Apr 23, 2019 at 6:41 PM Peter Blaha 
wrote:

> I suggest that you first do only the sequential installation.
>
> For this (and for your hardware) you don't need mpi, scalapack or elpa.
>
> Change into SRC_lapw0 and inspect the compile.msg file in more detail.
> You may see more informative messages then what you posted.
>
> You can also recompile again simply by typing "make" in SRC_lapw0.
>
> PS: If this was the only error in siteconfig after compilation of all
> programs, it might be your libxc installation. (remove -DLIBXC, and the
> corresponding includes and libraries in the Makefile of SRC_lapw0.
>
> On 4/23/19 10:00 AM, Indranil mal wrote:
> > I am using a PC with intel i7 32GB RAM and 2TB HDD with UBUNTU 18.04
> > LTS. I have installed OpenBLAS-0.2.20 and using GNU FORTRAN and c
> > compiler and my settings for compiler/Linker , Libraries are as followed
> >
> >   Current settings:
> >O   Compiler options:-ffree-form -O2 -ffree-line-length-none
> >L   Linker Flags:$(FOPT)
> >P   Preprocessor flags   '-DParallel'
> >R   R_LIBS (LAPACK+BLAS):-llapack -lblas -lpthread
> >X   LIBX options:-DLIBXC -I/opt/etsf/include
> >LIBXC-LIBS:  -L/opt/etsf/lib/ -lxcf03 -lxc
> >
> > I have installed FFTW3 and mpi but could not install ELPA getting the
> > error " No usable BLACS found. If installed in a non-standard place,
> > please specify suitable LDFLAGS and FCFLAGS as arguments to configure".
> > And that is why I did not configure the parallel computing.
> >
> > When I am trying to compile the getting the following error and attached
> > the compile.msg file. Please help me to install WIEN2K in my system.
> >
> > done.
> >
> > Compile time errors (if any) were:
> > SRC_lapw0/compile.msg:collect2: error: ld returned 1 exit status
> > SRC_lapw0/compile.msg:make[1]: *** [lapw0] Error 1
> > SRC_lapw0/compile.msg:make: *** [seq] Error 2
> >
> > Thanking you
> >
> > Indranil
> >
> >
> > ___
> > Wien mailing list
> > Wien@zeus.theochem.tuwien.ac.at
> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> > SEARCH the MAILING-LIST at:
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
> >
>
> --
>
>P.Blaha
> --
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
> Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
> WWW:   http://www.imc.tuwien.ac.at/TC_Blaha
> --
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>
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Re: [Wien] Fwd: Installation issue

[Peter Blaha]

I suggest that you first do only the sequential installation.

For this (and for your hardware) you don't need mpi, scalapack or elpa.

Change into SRC_lapw0 and inspect the compile.msg file in more detail. 
You may see more informative messages then what you posted.


You can also recompile again simply by typing "make" in SRC_lapw0.

PS: If this was the only error in siteconfig after compilation of all 
programs, it might be your libxc installation. (remove -DLIBXC, and the 
corresponding includes and libraries in the Makefile of SRC_lapw0.


On 4/23/19 10:00 AM, Indranil mal wrote:
I am using a PC with intel i7 32GB RAM and 2TB HDD with UBUNTU 18.04 
LTS. I have installed OpenBLAS-0.2.20 and using GNU FORTRAN and c 
compiler and my settings for compiler/Linker , Libraries are as followed


  Current settings:
   O   Compiler options:    -ffree-form -O2 -ffree-line-length-none
   L   Linker Flags:    $(FOPT)
   P   Preprocessor flags   '-DParallel'
   R   R_LIBS (LAPACK+BLAS):    -llapack -lblas -lpthread
   X   LIBX options:    -DLIBXC -I/opt/etsf/include
   LIBXC-LIBS:  -L/opt/etsf/lib/ -lxcf03 -lxc

I have installed FFTW3 and mpi but could not install ELPA getting the 
error " No usable BLACS found. If installed in a non-standard place, 
please specify suitable LDFLAGS and FCFLAGS as arguments to configure". 
And that is why I did not configure the parallel computing.


When I am trying to compile the getting the following error and attached 
the compile.msg file. Please help me to install WIEN2K in my system.


done.

Compile time errors (if any) were:
SRC_lapw0/compile.msg:collect2: error: ld returned 1 exit status
SRC_lapw0/compile.msg:make[1]: *** [lapw0] Error 1
SRC_lapw0/compile.msg:make: *** [seq] Error 2

Thanking you

Indranil


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--

  P.Blaha
--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at/TC_Blaha
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[Wien] Fwd: Installation issue

[Indranil mal]

I am using a PC with intel i7 32GB RAM and 2TB HDD with UBUNTU 18.04 LTS. I
have installed OpenBLAS-0.2.20 and using GNU FORTRAN and c compiler and my
settings for compiler/Linker , Libraries are as followed

 Current settings:
  O   Compiler options:-ffree-form -O2 -ffree-line-length-none
  L   Linker Flags:$(FOPT)
  P   Preprocessor flags   '-DParallel'
  R   R_LIBS (LAPACK+BLAS):-llapack -lblas -lpthread
  X   LIBX options:-DLIBXC -I/opt/etsf/include
  LIBXC-LIBS:  -L/opt/etsf/lib/ -lxcf03 -lxc

I have installed FFTW3 and mpi but could not install ELPA getting the error
" No usable BLACS found. If installed in a non-standard place, please
specify suitable LDFLAGS and FCFLAGS as arguments to configure". And that
is why I did not configure the parallel computing.

When I am trying to compile the getting the following error and attached
the compile.msg file. Please help me to install WIEN2K in my system.

done.

Compile time errors (if any) were:
SRC_lapw0/compile.msg:collect2: error: ld returned 1 exit status
SRC_lapw0/compile.msg:make[1]: *** [lapw0] Error 1
SRC_lapw0/compile.msg:make: *** [seq] Error 2

Thanking you

Indranil
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[Wien] Fwd: "OpenBlas" package instead of default "blas"

[Ashwani Kumar]

thanks Dr. Pavel,
I have installed "openblas" package, changed R_lib path to "-lopenblas".
Also utilizing K-poing parallelization. I didn't use "-ftree vectorize "
option as i do not know how to do it. Overall satisfied with the system's
performance. Thanks for the support.

Regards,
A. Kumar
-- Forwarded message -
From: Ashwani Kumar 
Date: Mon, Nov 19, 2018 at 11:54 PM
Subject: "OpenBlas" package instead of default "blas"
To: 


Dear Dr. Pavel Ondracka,
In previous thread,
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18098.html

you advised to use OpenBlas package to extract best performance from
processor. Since i was having problem with wien2k installation, so i went
with Dr. Gavin's set of instructions (for lapack devel package). Now i want
to speed up the wien2k execution (simple oxides too take much time).
Further i noted that at a time, only one thread remains 100% busy, rest
threads shows load level 1-5%.
Configuration of my pc: i7-8700 (6 cores, 12 threads), 8 gb ram (can be
upgraded to 16 gb), fedora-28, graphic card (gtx...)

I understand that "openBlas" need to be installed and set R_path to
-lopenblas. I also want to utilize thread level parallelism if it boosts
the processor's performance further by a factor of  >= x1.5 times.

Waiting for your expert advise,

thanks,
A. Kumar
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[Wien] Fwd: Wien2k18.2_Exercise not able to repeat

[Ashwani Kumar]

Thanks for sharing the thread.

thanks ,
Ashwani Kumar
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Re: [Wien] Fwd: Wien2k18.2_Exercise not able to repeat

[Gavin Abo]

FYI, the mailing list archive is like a huge FAQ list.  The case.struct 
always having units of bohr is one of them: 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg10999.html


On 11/15/2018 1:56 PM, Ashwani Kumar wrote:
Finally got the correct EFG (3.7443 x 10^21 V/m2 against 3.74938 x 
10^21 V/m2) of In. I was trying this example for past two days. There 
is typographical error in "efg2 switch" document in  case.struct file. 
Unit mentioned is Ang., but lattice dimension values are in Bohr. 
Searched the literature for In's lattice constants and found that unit 
is wrongly mentioned. Then understood it is better to work in bohr 
units to avoid any confusion.

Problem is :
When lattice parameters are given in bohr unit in StructGen, then 
case.struct file have lattice parameter in bohr and units mentioned is 
bohr.    But when lattice units are given in Ang., in StructGen, then 
casel.struct file will have lattice parameter in bohr but unit 
mentioned remain Ang. (value changed but not unit).


In "efg switch" document, author may have given a=b=3.25 A, c=4.95 A 
in StructGen but it get converted to bohr value in case.struct but 
unit mentioned remained Ang. And i was using those values in Ang. unit 
untill i got doubt over the lattice parameters mentioned in the document.


thanks,
A. Kumar

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[Wien] Fwd: Wien2k18.2_Exercise not able to repeat

[Ashwani Kumar]

Finally got the correct EFG (3.7443 x 10^21 V/m2 against 3.74938 x 10^21
V/m2) of In. I was trying this example for past two days. There is
typographical error in "efg2 switch" document in  case.struct file. Unit
mentioned is Ang., but lattice dimension values are in Bohr. Searched the
literature for In's lattice constants and found that unit is wrongly
mentioned. Then understood it is better to work in bohr units to avoid any
confusion.
Problem is :
When lattice parameters are given in bohr unit in StructGen, then
case.struct file have lattice parameter in bohr and units mentioned is
bohr.But when lattice units are given in Ang., in StructGen, then
casel.struct file will have lattice parameter in bohr but unit mentioned
remain Ang. (value changed but not unit).

In "efg switch" document, author may have given a=b=3.25 A, c=4.95 A in
StructGen but it get converted to bohr value in case.struct but unit
mentioned remained Ang. And i was using those values in Ang. unit untill i
got doubt over the lattice parameters mentioned in the document.

thanks,
A. Kumar

-- Forwarded message -
From: Ashwani Kumar 
Date: Fri, Nov 16, 2018 at 12:26 AM
Subject: Wien2k18.2_Exercise not able to repeat
To: 


Hi,
I repeated EFG calculation of In several times.
EFG001 from case.scf : 1.48015   *10**21  V / m**2 (got exactly same
value with winen2k version 16)
EFG expected (from Example): 3.74  *10**21  V / m**2
Fermi Energy : -0.11187
Ferm. Eg expected : 0.41

Please find further information mentioned below:
[hardy@localhost 1_In]$ grep :EFG001 1_In.scf*:EFG001*:
EFG =-0.2   *10**21  V / m**2*:EFG001*:
EFG = 0.04874   *10**21  V /
m**2*:EFG001*:EFG = 1.03706
*10**21  V / m**2*:EFG001*:EFG =
1.19675   *10**21  V / m**2*:EFG001*:EFG
  = 1.43095   *10**21  V / m**2*:EFG001*:
EFG = 1.48727   *10**21  V / m**2*:EFG001*:
EFG = 1.49632   *10**21  V / m**2*:EFG001*:
EFG = 1.49238   *10**21  V /
m**2*:EFG001*:EFG = 1.48671
*10**21  V / m**2*:EFG001*:EFG =
1.48174   *10**21  V / m**2*:EFG001*:EFG
  = 1.48015   *10**21  V / m**2
[hardy@localhost 1_In]$ grep :FER 1_In.scf*:FER*  : F E R M I -
ENERGY(TETRAH.M.)=  -0.0862643425*:FER*  : F E R M I -
ENERGY(TETRAH.M.)=  -0.0874467265*:FER*  : F E R M I -
ENERGY(TETRAH.M.)=  -0.1091130330*:FER*  : F E R M I -
ENERGY(TETRAH.M.)=  -0.1114827560*:FER*  : F E R M I -
ENERGY(TETRAH.M.)=  -0.1123611557*:FER*  : F E R M I -
ENERGY(TETRAH.M.)=  -0.1123232938*:FER*  : F E R M I -
ENERGY(TETRAH.M.)=  -0.1117443831*:FER*  : F E R M I -
ENERGY(TETRAH.M.)=  -0.1117634796*:FER*  : F E R M I -
ENERGY(TETRAH.M.)=  -0.1118403276*:FER*  : F E R M I -
ENERGY(TETRAH.M.)=  -0.1118683661*:FER*  : F E R M I -
ENERGY(TETRAH.M.)=  -0.1118730646
*

A part of SCF file for comparison with one reported in "efg switch document"

Case.scf file :
 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  In
:e__0001: OVERALL ENERGY PARAMETER IS0.3000
  OVERALL BASIS SET ON ATOM IS LAPW
:E1_0001: E( 1)=0.3000
 APW+lo
:E1_0001: E( 1)=   -5.5997   E(BOTTOM)=   -5.617   E(TOP)=   -5.582  2  2   130
 LOCAL ORBITAL
:E2_0001: E( 2)=0.7000
 APW+lo
:E2_0001: E( 2)=   -1.2605   E(BOTTOM)=   -1.434   E(TOP)=   -1.087  1  1   123
 LOCAL ORBITAL
:E0_0001: E( 0)=0.3000
 APW+lo

   K=   0.14286   0.14286   0.142861
:RKM  : MATRIX SIZE   458LOs:  17  RKM= 7.00  WEIGHT= 8.00  PGR:
   EIGENVALUES ARE:
:EIG1:  -5.5961986   -5.5961844   -5.5961828   -1.2248156   -1.2245245
:EIG6:  -1.2245062   -1.2242970   -1.2241130   -0.4754342   -0.0470428
:EIG00011:  -0.0213832   -0.01648210.12086120.24876040.2926184
:EIG00016:   0.30268420.32232250.36745750.42580520.4498645
:EIG00021:   0.48171040.48994000.62254310.66051750.7724587
:EIG00026:   0.77297870.81772110.82771560.83164740.9600787
:EIG00031:   0.97822670.99264501.04459201.08022501.0883858
:EIG00036:   1.11219621.13212951.15364701.17075311.1783975
:EIG00041:   1.18341091.22295771.25386401.25676491.2856993
:EIG00046:   1.30182741.31639501.33396221.33920721.3661952

:EIG00051:   1.39847401.44434361.45812901.46155111.4700067
:EIG00056:   1.49295181.50208001.52576331.54406451.6035484
:EIG00061:   1.60540061.63913301.68313411.70273391.7303055
:EIG00066:   1.74103111.80672691.83599401.84125211.9151277
:EIG00071:   1.9986712

[Wien] Fwd: Wien2k18.2_Exercises not repeatable

[Ashwani Kumar]

Hi,
i am working with wien2k exercises (downloaded from wien2k websites) before
i proceed with my problem of interest (SrTiO3) to be comfirtable with flags
and options available in the code. I have observed the wien2k18.2 results
are not exactly same as mentioned in wien exercise ppt.
Recently i was practising to find out EFG of Indium ("EFG switch" document
from WIEN2K website, by Dr. Cottenier). When analysed case.scf for EFG, it
was found to be double of that reported in the document. Some values in
case.scf file are also different from the values mentioned in document.
Observed same problem earlier for TiN example (from wien exercises),  i was
not getting the same Ti-d plot / difference density plot despite having
same DOS (same as mentioned in exercise ppt ).

There is constant warning appearing in every calculation " singalling error
: IEEE .."

I will try to repeat some of the examples at wien2k17 version but please
help me to understand what could have gone wrong in the calculation.

thanks and regards.
A. Kumar
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[Wien] Fwd: Re: Fermi surface not 4 fold symmetric for a cubic material with space group Pm3m

[Peter Blaha]

What means:
  Actually I have not shifted the k-mesh for the calculations ???

If you generated the k-mesh using initso, it will automatically shift it 
!!! (The newest version gives you a warning).


How did you generate the k-mesh for the SO calculation ??

PS: Of course, the splitting of the 2 B atoms does not make the +X and 
+X direction inequivalent.


Your system has inversion, and thus even when timeinversion is broken by 
SO, +kx and -kx will give the same eigenvalues. And with (001) 
magnetization, you get a tetragonal symmetry, thus (100) and (010) 
directions are still identical. However, (001) could be different !!!
However, with zero magnetization (runsp_c) also the 001 direction 
remains identical to the others.


PS: I'm not 100% sure that runsp_c -so works in an old wien2k version ..




 Weitergeleitete Nachricht 
Betreff: 	Re: [Wien] Fermi surface not 4 fold symmetric for a cubic 
material with space group Pm3m

Datum:  Thu, 8 Nov 2018 23:00:10 +0530
Von:Anup Shakya 
An: pbl...@theochem.tuwien.ac.at



Dear Prof. Blaha,

First of all thank you very much for taking out time from your busy 
schedule to look at my problem.


As mentioned before, your wien2k version might be too old. But it could
be that you are lucky in this case.
Yes sir the Wien2k that I am using is an old version. But still 
calculations without U and with SOC matched with all previous reported 
calculations. Can't i trust the output of old version Wien2k?


In any case, I'd recommend to switch-off the RLOs, although I get very
similar results with/without RLOs
I have tried this and the changes are very little though for further 
calculations I will not use RLOs as suggested by you.


fermi surface: By default, wien2k will create a shifted k-mesh. If I use
this shifted mesh, I also "see" an asymmetry in the fermi surface (but
ONLY there !)
x kgen -so   and unshifted mesh solves this.

  Actually I have not shifted the k-mesh for the calculations.

fermi surface with spin-orbit coupling: Do you know that you have to
copy case.outputso to case.output1up   BEFORE you call xcrysden ???
(And of course, you must NOT do all the initial steps in xcd, only the
render steps. (If you are plotting band 15, you are making an error.
At first I have done
  x lapw1 -up
x lapw1 -dn
x lapwso -orb -up
cp case.outputso file to case.output1up file
x lapw2 -so -fermi -up and then opened xcrysden, taken the fermi value 
from grep :FER *.scf

  and then plotted the Fermi surface.

Last but not least:
With my lousy parameters (500k, rkmax=6, U=0.32Ry) I got an INSULATOR,
when SO is switched on !!
:GAP (global)   :  0.007693 Ry =     0.105 eV (accurate value if proper
k-mesh)
:GAP (this spin):  0.007693 Ry =     0.105 eV (accurate value if proper
k-mesh)
Sir, the problem is not only with the Fermi surface. The Fermi surface 
matches exactly with the band structure (BS) calculations. The BS itself 
is an-isotropic along the different G-X directions. Is it not because of 
the application of SOC ? because the equivalent B atoms with 
multiplicity 6 has now become two in-equivalent atoms with the 
application of SOC. In this case also does one expect the same BS as in 
the case where the B atoms were equivalent???


Further I have attached some figures in this e-mail. As you can see from 
the DOS plots the material has some DOS at the EF indicating that it 
should have some bands which cross the EF, which is validated from the 
BS plots also. The calculations have been performed for U = 7 eV and J 
=0. 83 eV, where the DOS is in close agreement with the XPS spectra.
I have attached the K-direction.jpg in this e-mail. What I meant to say 
is when I said the Fermi surface is not the same along different 
directions,it means the BS is also not the same along the different 
directions. In the Figure denoted as 1 when the BS is plotted along the 
direction X-G-X it is symmetric. Also the band structure along X-G-X in 
Figure denoted as 2 is symmetric. But the band structure obtained along 
the direction in Fig. 1 doesn't match with the BS along direction in 
Fig.2. So, the problem is not only with the FS, the anisotropy can be 
seen from the BS plots also.
So  my question is when the structure itself has changed due to SOC, 
does one expect the isotropy which was there when the structure didn't 
change and why?
Before without the application of SOC the structure was cubic with 48 
symmetry opertaions. After the application of SOC the structure is still 
cubic Pm3m but with reduced i.e, 16 symmetry opertaions. In this case 
also can one expect isotropic BS along different directions???


Further as you can clearly see from the plots that I have got some DOS 
at the EF indicating the metallic behavior contradicting the insulating 
behavior you have obtained. Can't I not trust the calculations at all in 
old versions??
In the mean time I will try to upgrade the version which may take some 
time and do the calculations.


I know I 

[Wien] Fwd: [RE] Fwd: [RE]Re: Fail to parallel calculation of lapw1 and lapw2 (testpara1 and testpara2)

[Peter Blaha]

Please study a bit of Linux !

the ssh command connects to another computer (can also be the same).

The syntax isssh user@hostname; or if you want to use the same 
username, it is enough to use   ssh hostname


You tried:

ssh User

and it told you:
ssh: Could not resolve hostname user: Name or service not known

you should try:   ssh localhost


 Weitergeleitete Nachricht 
Betreff: 	[RE][Wien] Fwd: [RE]Re: Fail to parallel calculation of lapw1 
and lapw2 (testpara1 and testpara2)

Datum:  Mon, 29 Oct 2018 01:55:05 +0900 (KST)
Von:Woohyeon Baek 
An: pbl...@theochem.tuwien.ac.at



Dear Peter Blaha,



I deleted config and tried ssh and it said


-

[User@localhost .ssh]$ ssh User
ssh: Could not resolve hostname user: Name or service not known

-


And when I tried SCF, it showed permission denied.


-

Permission denied (publickey,gssapi-keyex,gssapi-with-mic,password).
(gnome-ssh-askpass:91595): Gtk-WARNING **: cannot open display: 
localhost:11.0


Permission denied, please try again.
(gnome-ssh-askpass:91594): Gtk-WARNING **: cannot open display: 
localhost:11.0


Permission denied, please try again.
(gnome-ssh-askpass:91593): Gtk-WARNING **: cannot open display: 
localhost:11.0


-


I did ssh-keygen and appending authorized_keys.


Here are my list of files in .ssh directory.


authorized_keys  id_rsa  id_rsa.pub  known_hosts  :log



What should I do?



Sincerely,


Woohyeon Baek

--- [ *Original Message* ] 
--

*Sender :* Peter Blaha < pbl...@theochem.tuwien.ac.at >
*To :* A Mailing list for WIEN2k users < wien@zeus.theochem.tuwien.ac.at >
*Date :* 2018-10-29 00:53:38
*Subject :* [Wien] Fwd: [RE]Re: Fail to parallel calculation of lapw1 
and lapw2 (testpara1 and testpara2)


Remove the config file.

Your username seems to be: User

You don't want a user localhost

localhost is the hostname, not the username.


 Weitergeleitete Nachricht 
Betreff: [RE]Re: [Wien] Fail to parallel calculation of lapw1 and lapw2
(testpara1 and testpara2)
Datum: Mon, 29 Oct 2018 00:48:47 +0900 (KST)
Von: Woohyeon Baek
An: pbl...@theochem.tuwien.ac.at



Dear Peter Blaha,


I set 'User localhost' in config file.


Sorry, I mistyped authorized_keys as key_authorized in mailing.


Anyway I retried


1. ssh-keygen –t rsa
2 .append .ssh/authorized_keys on remote host with id_rsa.pub of local 
host



In 'Installation of Wien2k, parallelization, large scale applications
with WIEN2k' your presentation file.


But it still requires password.

---

[User@localhost .ssh]$ ssh localhost
localhost@127.0.0.1's password:




Are there any more steps that I need to perform?



Sincerely,


Woohyeon Baek

> --- [ *Original Message* ]
> --
> *Sender :* Peter Blaha < pbl...@theochem.tuwien.ac.at >
> *To :* wien@zeus.theochem.tuwien.ac.at
> *Date :* 2018-10-29 00:29:54
> *Subject :* Re: [Wien] Fail to parallel calculation of lapw1 and lapw2
> (testpara1 and testpara2)
>
> You have User localhost in your config file ???
>
> localhost should be your hostname, but not a user ???
>
> I'd mv config to config_save (usually one does not need a config file).
>
> Try:
> ssh localhost
>
> can you login without a username/password ??
>
> If not, either the hostname is not supported, or your authorized_keys
> file (why key_authorized ???) is wrong.
>
>
>
>
>
> Am 28.10.2018 um 11:04 schrieb Woohyeon Baek:
> > Dear administraters or technicians of WIEN2k,
> >
> >
> >
> > Hello. I am an user of WIEN2k v17.1 and now upgraded to 18.2.
> >
> >
> >
> > (The specification of my nodes is 2 CPUs with 56 threads in total 
(Xeon

> > intel E5-2696 series) and CentOS 17.)
> >
> >
> > (I had no installation problems for ./siteconfig when I
> > compiled all with intel compilers with mpi, fftw, scalapack, mkl and
> > libxc library.)
> >
> >
> >
> > I have a problem of parallel calculation of lapw1 and lapw2 modules
> > through w2web with tunneling of putty.
> >
> >
> > (The input text and results are in below.)
> >
> >
> > When I tried to calculate my system, it showed constant error about
> *bad
> > users or permissions* on config file.
> >
> >
> > When I check the archives and googles to solve, they said that the
> > problem is in a

[Wien] Fwd: [RE]Re: Fail to parallel calculation of lapw1 and lapw2 (testpara1 and testpara2)

[Peter Blaha]

Remove the config file.

Your username seems to be:  User

You don't want a user localhost

localhost is the hostname, not the username.


 Weitergeleitete Nachricht 
Betreff: 	[RE]Re: [Wien] Fail to parallel calculation of lapw1 and lapw2 
(testpara1 and testpara2)

Datum:  Mon, 29 Oct 2018 00:48:47 +0900 (KST)
Von:Woohyeon Baek 
An: pbl...@theochem.tuwien.ac.at



Dear Peter Blaha,


I set 'User localhost' in config file.


Sorry, I mistyped authorized_keys as key_authorized in mailing.


Anyway I retried


1. ssh-keygen –t rsa
2 .append .ssh/authorized_keys on remote host with id_rsa.pub of local host


In 'Installation of Wien2k, parallelization, large scale applications 
with WIEN2k' your presentation file.



But it still requires password.

---

[User@localhost .ssh]$ ssh localhost
localhost@127.0.0.1's  password:




Are there any more steps that I need to perform?



Sincerely,


Woohyeon Baek

--- [ *Original Message* ] 
--

*Sender :* Peter Blaha < pbl...@theochem.tuwien.ac.at >
*To :* wien@zeus.theochem.tuwien.ac.at
*Date :* 2018-10-29 00:29:54
*Subject :* Re: [Wien] Fail to parallel calculation of lapw1 and lapw2 
(testpara1 and testpara2)


You have User localhost in your config file ???

localhost should be your hostname, but not a user ???

I'd mv config to config_save (usually one does not need a config file).

Try:
ssh localhost

can you login without a username/password ??

If not, either the hostname is not supported, or your authorized_keys
file (why key_authorized ???) is wrong.





Am 28.10.2018 um 11:04 schrieb Woohyeon Baek:
> Dear administraters or technicians of WIEN2k,
>
>
>
> Hello. I am an user of WIEN2k v17.1 and now upgraded to 18.2.
>
>
>
> (The specification of my nodes is 2 CPUs with 56 threads in total (Xeon
> intel E5-2696 series) and CentOS 17.)
>
>
> (I had no installation problems for ./siteconfig when I
> compiled all with intel compilers with mpi, fftw, scalapack, mkl and
> libxc library.)
>
>
>
> I have a problem of parallel calculation of lapw1 and lapw2 modules
> through w2web with tunneling of putty.
>
>
> (The input text and results are in below.)
>
>
> When I tried to calculate my system, it showed constant error about 
*bad

> users or permissions* on config file.
>
>
> When I check the archives and googles to solve, they said that the
> problem is in authorizations. So
>
>
> 1. I already did ssh-keygen command and appending key_authorized but it
> did not make any difference.
>
>
> 2. I tried changing authorities of config file by chmod and chown
> commands but it did not worked. (I could not find different solutions
> except this.)
>
>
> 3. I checked the *.error files of testpara1 and 2 results and it just
> shows nothing but Error without any comments.
>
>
>
> When I tried without parallization for small size system (only 1 job),
> the calculation worked without problems.
>
>
>
> I also checked testpara of each lapw modules and lapw1 and 2 showed 
errors.

>
>
> It seems lapw1 runs without parallelization and lapw2 does not work.
>
>
>
> I would really appreciated if there has a way how to solve problems.
>
>
> I am really thank you for your help in advance.
>
>
>
> (I used just 4 threads for test due to long sentences. Of course I 
tried

> using full threads but it did not worked.)
>
>
>
> *.machines file*
>
> -
>
> granularity:1
> 1:localhost:4    (I  tried my username but it did not worked. I also
> tried 1:localhost, 1:localhost localhost:1 and 1:localhost 1:localhost)
> lapw0:localhost:2 localhost:2
> dstart:localhost:2 localhost:2
> nlvdw:localhost:2 localhost:2
>
> --
>
>
> *~/.ssh/config*
>
> -
>
> Host    *
>
> HostName 0.0.0.0   (I also tried my fixed IP but it did not worked)
>
> User localhost
>
> ForwardX11Trusted yes
>
> GatewayPorts yes
>
> GSSAPIAuthentication yes
>
> -
>
>
> *SCF results*
>
> 
-

>
> changing 1.in2c changing 1.in2_ls changing 1.in2_st changing 1.in2_sy
> LAPW0 END [1] Done mpirun -np 4 -machinefile .machine0
> /home/User/software/WIEN2K/lapw0_mpi lapw0.def >> .time00 DFTD3 END 
*Bad
> owner or permissions on /home/User/.ssh/config* [1] + Exit 255 ( 
$remote

> $remotemachine "cd $PWD;$t $ttt;rm -f .lock_$lockfile[$p]" ) >>
> .time1_$loop cat: .time1_1: No such file or directory cat: .time1_1: No
> such file or directory 1.scf1up_1: No such file or directory. cat: No
> match. grep: No match. grep: No match. grep: No match. > stop error
>
> 
--

>
> 

Re: [Wien] Fwd: Help Request for making WIEN2K (ver18.2) programs executable.

[Gavin Abo]

Maybe try running siteconfig like for the first time by removing the 
WIEN2k_INSTALLDATE file in your WIEN2k install folder [1,2], for example 
in a terminal:


[liveuser@localhost WIEN2k]$ rm WIEN2k_INSTALLDATE

[liveuser@localhost WIEN2k]$ ./siteconfig

Then, try selecting no for LIBXC like in my recent post [3]:

 Would you like to use LIBXC (that you have installed)? (y,N):
N

Or alternatively, I haven't fully tested it, but libxc likely could be 
installed following the link [4] in [3] by doing before running 
siteconfig for the first time:


[liveuser@localhost ~]$ sudo yum install autoconf libtool
...
Is this ok [y/N]: y
...
[liveuser@localhost ~]$ wget 
http://www.tddft.org/programs/octopus/down.php?file=libxc/4.2.3/libxc-4.2.3.tar.gz

...
[liveuser@localhost ~]$ tar zxvf 
down.php\?file\=libxc%2F4.2.3%2Flibxc-4.2.3.tar.gz

...
[liveuser@localhost ~]$ mv libxc-4.2.3/ libxc/
[liveuser@localhost ~]$ cd libxc/
[liveuser@localhost libxc]$ autoreconf -i --force
...
[liveuser@localhost libxc]$ ./configure FC=gfortran CC=cc 
--prefix=$HOME/libxc

...
[liveuser@localhost libxc]$ make

...
[liveuser@localhost libxc]$make check
...
[liveuser@localhost libxc]$ make install
...

[liveuser@localhost WIEN2k]$./siteconfig
...
 Would you like to use LIBXC (that you have installed)? (y,N):

y

...

 Do you want to automatically search for LIBXC installations? (Y,n):
Y
...

 Please specify a comma separated list of directories to search! (If no 
list is entered, /usr/local and /opt will be searched as default):

/home/username
Finding the required library in /home/username/libxc ...

The following was found as LIBXCROOT: /home/username/xc/lib
Is this the correct directory? (Y,n):
n
Please enter the directory of your LIBXC-installation!:

/home/username/libxc

where username above should be replaced by your user name.

...


[1] 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17823.html
[2] 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17902.html
[3] 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18097.html
[4] 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17175.html



On 10/23/2018 1:11 AM, Pavel Ondračka wrote:

Dear Ashwani,
the problem is that the libxc modules are not installed in 
/usr/include on Fedora (and some other distros). This is kinda stupid 
(but the rationale being that the mod files are not headers in the 
standard sense, but rather a binary (compiler and arch dependent) 
files). The are in $(LIBDIR)/gfortran/modules/ on Fedora. 
Unfortunately the siteconfig is not flexible enough to allow you to 
specify this directory. Therefore it is not possible to compile with 
libxc on Fedora currently without manually changing the SRC_lapw0 
Makefile.


You would do best to remove the libxc altogether. But to be honest I 
don't know how, to do that from siteconfig (It does not allow me to 
reset LIBXCROOT to empty). Hence your best chance is to edit 
WIEN2k_OPTIONS file manually and delete all the lines startings with 
current:LIBXC*  (or hopefully someone more experienced can advice how 
to reset LIBXCROOT to empty fro siteconfig) and regenerate the makefiles.


If you really need the libxc, set:
LIBXCROOT =  /usr/
LIBXC_FORTRAN = xcf03
LIBXC_LIBDNAME = lib64
LIBXC_LIBNAME = xc
and manually edit the
"  LIBXC_FOPT = -DLIBXC -I$(LIBXCROOT)include"
line in SRC_lapw0/Makefile to
" LIBXC_FOPT = -DLIBXC -I$(LIBXCROOT)/$(LIBXC_LIBDNAME)/gfortran/modules"
(BTW also check that you have libxc-devel package installed "dnf 
install libxc-devel")


Best regards
Pavel

BTW its a pity  that the siteconfig package doesn't use the most 
common way of the package detection (i.e. the package config files). 
Nowadays all packages such as fftw, elpa, OpenBLAS or libxc (with the 
scalapack being the exception) have a proper package configs (at least 
upstream) and the information like where to find the fortran modules 
(of other required compile/link flags) can be found in them.


-- Původní e-mail --
Od: Ashwani Kumar 
Komu: wien@zeus.theochem.tuwien.ac.at
Datum: 23. 10. 2018 6:56:47
Předmět: [Wien] Fwd: Help Request for making WIEN2K (ver18.2) programs 
executable.



Mr. Pavel, i have just noted down your point (and will imply once
i start using WIEN2K and gets more comfortable with the code).
SPEED MATTERS A LOT.
Thanks Mr. Gavin. Earlier issue solved.  Now lapw0 and lapw2 not
executable which i doubt is due to LIBXC (or may not). Your
previous reply indicated not to use LIBXC. I re-installed
everything fresh but LIBXC setting remains there. please find the
compile errors:
Compiling All Program: **

Compile time errors (if any) were:

SRC_lapw0/compile.msg:Fatal Error: Can't open module file
‘xc_f03_lib_m.mod’ for reading at (1): No such file or directory

SRC_lapw0/compile.msg:make[1]: *** [Makefile:170: input

Re: [Wien] Fwd: Help Request for making WIEN2K (ver18.2) programs executable.

[Pavel Ondračka]

Dear Ashwani,

the problem is that the libxc modules are not installed in /usr/include on
Fedora (and some other distros). This is kinda stupid (but the rationale 
being that the mod files are not headers in the standard sense, but rather a
binary (compiler and arch dependent) files). The are in $(LIBDIR)/gfortran/
modules/ on Fedora. Unfortunately the siteconfig is not flexible enough to
allow you to specify this directory. Therefore it is not possible to compile
with libxc on Fedora currently without manually changing the SRC_lapw0
Makefile.





You would do best to remove the libxc altogether. But to be honest I don't
know how, to do that from siteconfig (It does not allow me to reset
LIBXCROOT to empty). Hence your best chance is to edit WIEN2k_OPTIONS file
manually and delete all the lines startings with current:LIBXC*  (or 
hopefully someone more experienced can advice how to reset LIBXCROOT to 
empty fro siteconfig) and regenerate the makefiles.





If you really need the libxc, set:

LIBXCROOT =  /usr/
LIBXC_FORTRAN = xcf03
LIBXC_LIBDNAME = lib64
LIBXC_LIBNAME = xc
and manually edit the

"  LIBXC_FOPT = -DLIBXC -I$(LIBXCROOT)include"

line in SRC_lapw0/Makefile to

" LIBXC_FOPT = -DLIBXC -I$(LIBXCROOT)/$(LIBXC_LIBDNAME)/gfortran/modules"


(BTW also check that you have libxc-devel package installed "dnf install 
libxc-devel")





Best regards

Pavel




BTW its a pity  that the siteconfig package doesn't use the most common way
of the package detection (i.e. the package config files). Nowadays all
packages such as fftw, elpa, OpenBLAS or libxc (with the scalapack being the
exception) have a proper package configs (at least upstream) and the
information like where to find the fortran modules (of other required
compile/link flags) can be found in them.



-- Původní e-mail --
Od: Ashwani Kumar 
Komu: wien@zeus.theochem.tuwien.ac.at
Datum: 23. 10. 2018 6:56:47
Předmět: [Wien] Fwd: Help Request for making WIEN2K (ver18.2) programs
executable.
"
Mr. Pavel, i have just noted down your point (and will imply once i start 
using WIEN2K and gets more comfortable with the code). SPEED MATTERS A LOT.





Thanks Mr. Gavin. Earlier issue solved.  Now lapw0 and lapw2 not executable
which i doubt is due to LIBXC (or may not). Your previous reply indicated 
not to use LIBXC. I re-installed everything fresh but LIBXC setting remains
there. please find the compile errors:


Compiling All Program: **
Compile time errors (if any) were:

SRC_lapw0/compile.msg:Fatal Error: Can't open module file ‘xc_f03_lib_m.mod’
for reading at (1): No such file or directory

SRC_lapw0/compile.msg:make[1]: *** [Makefile:170: inputpars.o] Error 1

SRC_lapw0/compile.msg:make: *** [Makefile:119: seq] Error 2




Check file compile.msg in the corresponding SRC_* directory for the

compilation log and more info on any compilation problem.


**


Compiling lapw0 alone : 
**
RC_lapw0 ...

if [ -f .parallel ]; then \

rm -f .parallel modules.o W2kinit.o fft_modules.o reallocate.o energy.o 
getff1.o getfft.o gtfnam.o lapw0.o outerr.o rean0.o rean3.o rean4.o setff1.o
setff2.o setfft.o xcpot1.o xcpot3.o eramps.o *.mod; \

fi

touch .sequential

make ./lapw0 FORT=gfortran FFLAGS=' -ffree-form -O2 -ffree-line-length-none
-DLIBXC -I/usr/include '

make[1]: Entering directory '/home/hardy/WIEN2K/SRC_lapw0'

make[1]: Circular pwxad4.o <- pwxad4.o dependency dropped.

gfortran -ffree-form -O2 -ffree-line-length-none -DLIBXC -I/usr/include -c
inputpars.F

inputpars.F:6:10:



use xc_f03_lib_m

1

Fatal Error: Can't open module file ‘xc_f03_lib_m.mod’ for reading at (1):
No such file or directory

compilation terminated.

make[1]: *** [Makefile:170: inputpars.o] Error 1

make[1]: Leaving directory '/home/hardy/WIEN2K/SRC_lapw0'

make: *** [Makefile:119: seq] Error 2

make: *** No rule to make target 'complex'. Stop.

Copying programs

WARNING: no executable found in SRC_lapw0. Check compile.msg in this
directory



done.



Compile time errors (if any) were:

SRC_lapw0/compile.msg:Fatal Error: Can't open module file ‘xc_f03_lib_m.mod’
for reading at (1): No such file or directory

SRC_lapw0/compile.msg:make[1]: *** [Makefile:170: inputpars.o] Error 1

SRC_lapw0/compile.msg:make: *** [Makefile:119: seq] Error 2


**

init_lapw is executing succesfully while run_lapw shows error **
*

/home/hardy/WIEN2K/lapw0: Command not found.
grep: lapw2*.error: No such file or directory

>   stop error






thanking you,

A. Kumar









_

Re: [Wien] Fwd: Help Request for making WIEN2K (ver18.2) programs executable.

[Peter Blaha]

You don't need libxc for running regular wien2k calculations. It is used 
only when you think you need a particular xc-functional, which is not 
directly supported by native wien2k.


edit the Makefile in SRC_lapw0 manually and set
LIBXCROOT =
empty.

On 10/23/18 8:25 AM, t...@theochem.tuwien.ac.at wrote:

Your compilation options
make ./lapw0 FORT=gfortran FFLAGS=' -ffree-form -O2 
-ffree-line-length-none -DLIBXC -I/usr/include '

indicate that libxc should be installed in /usr/
Is it really the case? If not, you have to indicate in Makefile
the path (variable LIBXCROOT) where libxc is located.

FT

On Tuesday 2018-10-23 06:57, Ashwani Kumar wrote:


Date: Tue, 23 Oct 2018 06:57:45
From: Ashwani Kumar 
Reply-To: A Mailing list for WIEN2k users 


To: wien@zeus.theochem.tuwien.ac.at
Subject: [Wien] Fwd: Help Request for making WIEN2K (ver18.2) programs
   executable.

Mr. Pavel, i have just noted down your point (and will imply once i 
start using WIEN2K and gets more comfortable with the code). SPEED 
MATTERS A LOT.
Thanks Mr. Gavin. Earlier issue solved.  Now lapw0 and lapw2 not 
executable which i doubt is due to LIBXC (or may not). Your previous 
reply indicated not to use LIBXC. I re-installed everything

fresh but LIBXC setting remains there. please find the compile errors:
Compiling All Program: **

Compile time errors (if any) were:

SRC_lapw0/compile.msg:Fatal Error: Can't open module file 
‘xc_f03_lib_m.mod’ for reading at (1): No such file or directory


SRC_lapw0/compile.msg:make[1]: *** [Makefile:170: inputpars.o] Error 1

SRC_lapw0/compile.msg:make: *** [Makefile:119: seq] Error 2


Check file compile.msg in the corresponding SRC_* directory for the

compilation log and more info on any compilation problem.

** 



Compiling lapw0 alone : 
** 



RC_lapw0 ...

if [ -f .parallel ]; then \

rm -f .parallel modules.o W2kinit.o fft_modules.o reallocate.o 
energy.o getff1.o getfft.o gtfnam.o lapw0.o outerr.o rean0.o rean3.o 
rean4.o setff1.o setff2.o setfft.o xcpot1.o xcpot3.o eramps.o

*.mod; \

fi

touch .sequential

make ./lapw0 FORT=gfortran FFLAGS=' -ffree-form -O2 
-ffree-line-length-none -DLIBXC -I/usr/include '


make[1]: Entering directory '/home/hardy/WIEN2K/SRC_lapw0'

make[1]: Circular pwxad4.o <- pwxad4.o dependency dropped.

gfortran -ffree-form -O2 -ffree-line-length-none -DLIBXC 
-I/usr/include -c inputpars.F


inputpars.F:6:10:

use xc_f03_lib_m

1

Fatal Error: Can't open module file ‘xc_f03_lib_m.mod’ for reading at 
(1): No such file or directory


compilation terminated.

make[1]: *** [Makefile:170: inputpars.o] Error 1

make[1]: Leaving directory '/home/hardy/WIEN2K/SRC_lapw0'

make: *** [Makefile:119: seq] Error 2

make: *** No rule to make target 'complex'. Stop.

Copying programs

WARNING: no executable found in SRC_lapw0. Check compile.msg in this 
directory


done.

Compile time errors (if any) were:

SRC_lapw0/compile.msg:Fatal Error: Can't open module file 
‘xc_f03_lib_m.mod’ for reading at (1): No such file or directory


SRC_lapw0/compile.msg:make[1]: *** [Makefile:170: inputpars.o] Error 1

SRC_lapw0/compile.msg:make: *** [Makefile:119: seq] Error 2

** 



init_lapw is executing succesfully while run_lapw shows error 
***


/home/hardy/WIEN2K/lapw0: Command not found.
grep: lapw2*.error: No such file or directory


   stop error


 



thanking you,

A. Kumar







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--

  P.Blaha
--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at/TC_Blaha
--
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Re: [Wien] Fwd: Help Request for making WIEN2K (ver18.2) programs executable.

[tran]

Your compilation options
make ./lapw0 FORT=gfortran FFLAGS=' -ffree-form -O2 -ffree-line-length-none 
-DLIBXC -I/usr/include '
indicate that libxc should be installed in /usr/
Is it really the case? If not, you have to indicate in Makefile
the path (variable LIBXCROOT) where libxc is located.

FT

On Tuesday 2018-10-23 06:57, Ashwani Kumar wrote:


Date: Tue, 23 Oct 2018 06:57:45
From: Ashwani Kumar 
Reply-To: A Mailing list for WIEN2k users 
To: wien@zeus.theochem.tuwien.ac.at
Subject: [Wien] Fwd: Help Request for making WIEN2K (ver18.2) programs
   executable.

Mr. Pavel, i have just noted down your point (and will imply once i start using 
WIEN2K and gets more comfortable with the code). SPEED MATTERS A LOT.
Thanks Mr. Gavin. Earlier issue solved.  Now lapw0 and lapw2 not executable 
which i doubt is due to LIBXC (or may not). Your previous reply indicated not 
to use LIBXC. I re-installed everything
fresh but LIBXC setting remains there. please find the compile errors:
Compiling All Program: **

Compile time errors (if any) were:

SRC_lapw0/compile.msg:Fatal Error: Can't open module file ‘xc_f03_lib_m.mod’ 
for reading at (1): No such file or directory

SRC_lapw0/compile.msg:make[1]: *** [Makefile:170: inputpars.o] Error 1

SRC_lapw0/compile.msg:make: *** [Makefile:119: seq] Error 2


Check file compile.msg in the corresponding SRC_* directory for the

compilation log and more info on any compilation problem.

**

Compiling lapw0 alone : 
**

RC_lapw0 ...

if [ -f .parallel ]; then \

rm -f .parallel modules.o W2kinit.o fft_modules.o reallocate.o energy.o 
getff1.o getfft.o gtfnam.o lapw0.o outerr.o rean0.o rean3.o rean4.o setff1.o 
setff2.o setfft.o xcpot1.o xcpot3.o eramps.o
*.mod; \

fi

touch .sequential

make ./lapw0 FORT=gfortran FFLAGS=' -ffree-form -O2 -ffree-line-length-none 
-DLIBXC -I/usr/include '

make[1]: Entering directory '/home/hardy/WIEN2K/SRC_lapw0'

make[1]: Circular pwxad4.o <- pwxad4.o dependency dropped.

gfortran -ffree-form -O2 -ffree-line-length-none -DLIBXC -I/usr/include -c 
inputpars.F

inputpars.F:6:10:

use xc_f03_lib_m

1

Fatal Error: Can't open module file ‘xc_f03_lib_m.mod’ for reading at (1): No 
such file or directory

compilation terminated.

make[1]: *** [Makefile:170: inputpars.o] Error 1

make[1]: Leaving directory '/home/hardy/WIEN2K/SRC_lapw0'

make: *** [Makefile:119: seq] Error 2

make: *** No rule to make target 'complex'. Stop.

Copying programs

WARNING: no executable found in SRC_lapw0. Check compile.msg in this directory

done.

Compile time errors (if any) were:

SRC_lapw0/compile.msg:Fatal Error: Can't open module file ‘xc_f03_lib_m.mod’ 
for reading at (1): No such file or directory

SRC_lapw0/compile.msg:make[1]: *** [Makefile:170: inputpars.o] Error 1

SRC_lapw0/compile.msg:make: *** [Makefile:119: seq] Error 2

**

init_lapw is executing succesfully while run_lapw shows error ***

/home/hardy/WIEN2K/lapw0: Command not found.
grep: lapw2*.error: No such file or directory


   stop error




thanking you,

A. Kumar




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[Wien] Fwd: Help Request for making WIEN2K (ver18.2) programs executable.

[Ashwani Kumar]

Mr. Pavel, i have just noted down your point (and will imply once i start
using WIEN2K and gets more comfortable with the code). SPEED MATTERS A LOT.
Thanks Mr. Gavin. Earlier issue solved.  Now lapw0 and lapw2 not executable
which i doubt is due to LIBXC (or may not). Your previous reply indicated
not to use LIBXC. I re-installed everything fresh but LIBXC setting remains
there. please find the compile errors:
Compiling All Program: **

Compile time errors (if any) were:

SRC_lapw0/compile.msg:Fatal Error: Can't open module file
‘xc_f03_lib_m.mod’ for reading at (1): No such file or directory

SRC_lapw0/compile.msg:make[1]: *** [Makefile:170: inputpars.o] Error 1

SRC_lapw0/compile.msg:make: *** [Makefile:119: seq] Error 2


Check file compile.msg in the corresponding SRC_* directory for the

compilation log and more info on any compilation problem.
**

Compiling lapw0 alone :
**

RC_lapw0 ...

if [ -f .parallel ]; then \

rm -f .parallel modules.o W2kinit.o fft_modules.o reallocate.o energy.o
getff1.o getfft.o gtfnam.o lapw0.o outerr.o rean0.o rean3.o rean4.o
setff1.o setff2.o setfft.o xcpot1.o xcpot3.o eramps.o *.mod; \

fi

touch .sequential

make ./lapw0 FORT=gfortran FFLAGS=' -ffree-form -O2 -ffree-line-length-none
-DLIBXC -I/usr/include '

make[1]: Entering directory '/home/hardy/WIEN2K/SRC_lapw0'

make[1]: Circular pwxad4.o <- pwxad4.o dependency dropped.

gfortran -ffree-form -O2 -ffree-line-length-none -DLIBXC -I/usr/include -c
inputpars.F

inputpars.F:6:10:

use xc_f03_lib_m

1

Fatal Error: Can't open module file ‘xc_f03_lib_m.mod’ for reading at (1):
No such file or directory

compilation terminated.

make[1]: *** [Makefile:170: inputpars.o] Error 1

make[1]: Leaving directory '/home/hardy/WIEN2K/SRC_lapw0'

make: *** [Makefile:119: seq] Error 2

make: *** No rule to make target 'complex'. Stop.

Copying programs

WARNING: no executable found in SRC_lapw0. Check compile.msg in this
directory

done.

Compile time errors (if any) were:

SRC_lapw0/compile.msg:Fatal Error: Can't open module file
‘xc_f03_lib_m.mod’ for reading at (1): No such file or directory

SRC_lapw0/compile.msg:make[1]: *** [Makefile:170: inputpars.o] Error 1

SRC_lapw0/compile.msg:make: *** [Makefile:119: seq] Error 2

**

init_lapw is executing succesfully while run_lapw shows error
***

/home/hardy/WIEN2K/lapw0: Command not found.
grep: lapw2*.error: No such file or directory

>   stop error



thanking you,

A. Kumar
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Re: [Wien] Fwd: DOS and Bandstructure not matching for nonmagnetic GGA+U+SOC calculations

[Laurence Marks]

I am pretty certain that you have done this wrong, double counting the +U.
Unless something has changed, the default is to combine the +U with SOC via
x lapwso -orb, no "-orb" in lapw1. Check how this was done for the scf
iteration (in :log).

_
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu

On Wed, Jul 18, 2018, 1:21 AM Anup Shakya  wrote:

> Dear All,
>
> I have performed non magnetic GGA+U+SOC calculations with U =6ev. In the
> DOS plots in the region between 0 and -1 eV there are three very sharp DOS
> peaks in both spin up and spin down regions because of the contribution of
> Rare earth 4f state. But when I compare the DOS plots with the
> bandstructure plots then they are not matching. The three sharp peaks in
> the DOS region should be visible as three localized bands in the same
> energy range but I am getting these three localized bands above the Fermi
> level in between 0 to 1.3 eV. For the band structure I have used the Fermi
> energy in case.insp from case .scf file using the command grep :FER
> *.scf. For a non magnetic GGA+U+SO  calculation do we have to subtract the
> Fermi energy in DOS also from case.qtlup/dn file after using x lapw2 -qtl
> -up -orb -so -up/dn or is there some other problem with my calculation. The
> command that I have used for obtaining band structure are as follows:
>
> x lapw1 -band -orb -up -p
> x lapw1 -band -orb -dn -p
> x lapwso -orb -up -p
> copied the EF from file in case.insp file and then did
> x spaghetti -up -orb -so -p
>
> Please provide some suggestions.
>
> Anup Pradhan Sakhya (Ph.D.)
>
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[Wien] Fwd: DOS and Bandstructure not matching for nonmagnetic GGA+U+SOC calculations

[Anup Shakya]

Dear All,

I have performed non magnetic GGA+U+SOC calculations with U =6ev. In the
DOS plots in the region between 0 and -1 eV there are three very sharp DOS
peaks in both spin up and spin down regions because of the contribution of
Rare earth 4f state. But when I compare the DOS plots with the
bandstructure plots then they are not matching. The three sharp peaks in
the DOS region should be visible as three localized bands in the same
energy range but I am getting these three localized bands above the Fermi
level in between 0 to 1.3 eV. For the band structure I have used the Fermi
energy in case.insp from case .scf file using the command grep :FER *.scf.
For a non magnetic GGA+U+SO  calculation do we have to subtract the Fermi
energy in DOS also from case.qtlup/dn file after using x lapw2 -qtl -up
-orb -so -up/dn or is there some other problem with my calculation. The
command that I have used for obtaining band structure are as follows:

x lapw1 -band -orb -up -p
x lapw1 -band -orb -dn -p
x lapwso -orb -up -p
copied the EF from file in case.insp file and then did
x spaghetti -up -orb -so -p

Please provide some suggestions.

Anup Pradhan Sakhya (Ph.D.)
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Re: [Wien] Fwd: XMCD_Optic_error

[Peter Blaha]

Thank you very much for looking into this issue and fixing it.

Yes, a student was extending optics to HELOs (to allow a proper 
calculation at higher excitation energies) about 2 years ago and 
apparently he broke the XMCD option.


The fix will be included in WIEN2k_18, which I hope to release in the 
next days (after we have beta-tested it during our WIEN2k workshop which 
runs right now at Boston College) ...


Peter


Am 14.06.2018 um 07:25 schrieb Gavin Abo:
The XMCD calculations seem to be seriously broken in WIEN2k 17.1.  I 
suspect that any structure will run into an XMCD error similar to:


username@computername:~/wiendata/testXMCD$ x optic -so -up
  emin,emax,nbvalmax  -5.00 3.00 
  XMCD selected for atom   1 L23
  LSO=  T
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image  PC    Routine    Line Source
opticc 0804AAE8  atpar_    114 atpar_op.f
opticc 0806CA77  cor_mat_  340 sph-UPcor_tmp.f
opticc 0805799A  MAIN__    476 opmain.f
opticc 08049CB7  Unknown   Unknown Unknown
libc.so.6  55664AF3  Unknown   Unknown Unknown
0.0u 0.0s 0:00.02 100.0% 0+0k 0+72io 0pf+0w
error: command   /home/gavin/WIEN2k/opticc upoptic.def   failed

The problem seems to be from unallocated variables in 
SRC_optic/sph-UPcor.frc.  What I did was copy some of the allocate 
variable lines from the sph-UP.frc (normal optic routine) to the 
sph-UPcor.frc (XMCD routine).  The sph-UP.frc does not have deallocate 
statements but sph-UPcor.frc has deallocate statements at the end of the 
file.  So I also put deallocate statements for each of the allocated 
variables that were added. My patch file for that called sph-UPcor.patch 
is available at the link below.  The program completes without the above 
error when the patch is applied:


username@computername:~/wiendata/testXMCD$ cd $WIENROOT/SRC_optic
username@computername:~/WIEN2k/SRC_optic$ wget 
https://raw.githubusercontent.com/gsabo/WIEN2k-Patches/master/17.1/sph-UPcor.patch

...
username@computername:~/WIEN2k/SRC_optic$ patch -b sph-UPcor.frc 
sph-UPcor.patch

patching file sph-UPcor.frc
username@computername:~/WIEN2k/SRC_optic$ cd ..
username@computername:~/WIEN2k$ ./siteconfig
...
   Selection: R
...
   Selection: S
    Which program to recompile? optic
...
Compile time errors (if any) were:

Check file   compile.msg   in the corresponding SRC_* directory for the
compilation log and more info on any compilation problem.

  Press RETURN to continue
...
   Selection: Q
username@computername:~/WIEN2k$ cd ~/wiendata/testXMCD
username@computername:~/wiendata/testXMCD$ x optic -so -up 
emin,emax,nbvalmax  -5.00 3.00 

  XMCD selected for atom   1 L23
  LSO=  T
  OPTIC END
107.8u 0.5s 1:48.50 99.8% 0+0k 0+10512io 0pf+0w

For example, WIEN2k 14.2 used a "LOGICAL   loor(0:lomax)" on line 58 in 
sph-UPcor.frc.  So I believe the XMCD calculations worked in 14.2 but 
likely broke starting in 16.1 when it seems a switch was made to use 
"allocate (loor(0:lomax,1:nloat_max))" instead but it seems the line did 
not make it into the file.


However, if someone has a completed a XMCD calculation from a past 
WIEN2k version when it was working, it would help if they could check 
and confirm if when the sph-UPcor.patch is applied it gives the same or 
similar XMCD results.



On 3/5/2018 12:32 AM, Jyoti Thakur wrote:


Respected Sir

I am trying to run the XMCD calculations for simple case of bcc Fe. I 
saw in WIEN2k mailing list  related to XMCD problems;
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg07677.html 
 


I have followed these steps:
1) runsp_lapw -p
2) runsp_lapw -so -p after initso_lapw with 001 direction and reduced 
symmetry

3) edit fe.in2, fe.inc as per UG instructions
4) cp fe.struct fe.ksym & xkgen -so with large kmesh
5) x lapw1 -up/dn -p, x lapwso -up -p, x lapw2 -fermi -up -so -p, x 
lcore -up/dn -p


after that if I run the optic command without XMCD then it run 
successfully & fe.symmatup files get generated.


But if I add XMCD 1 L23 line to fe.inop then run the x optic -up -p 
command: optic crashed (as given below) and fe.symmatup, fe.symmat1up 
and fe.symmat2up remains empty.



x optic -up  -p
running OPTIC in parallel mode
[1] 12025
[1]  + Done   ( cd $PWD; $t $exe ${def}_${loop}.def; 
rm -f .lock_$lockfile[$p] ) >>  ...

[1] 12030
[1]  + Done   ( cd $PWD; $t $exe ${def}_${loop}.def; 
rm -f .lock_$lockfile[$p] ) >>  ...

[1] 12035
[1]  + Done   ( cd $PWD; $t $exe ${def}_${loop}.def; 
rm -f .lock_$lockfile[$p] ) >>  ...

[1] 12040
[1]  + Done   ( cd $PWD; $t $exe ${def}_${loop}.def; 
rm -f .lock_$lockfile[$p] ) >>  ...

**  OPTIC crashed!
0.0u 

Re: [Wien] Fwd: XMCD_Optic_error

[Gavin Abo]

The XMCD calculations seem to be seriously broken in WIEN2k 17.1.  I 
suspect that any structure will run into an XMCD error similar to:


username@computername:~/wiendata/testXMCD$ x optic -so -up
 emin,emax,nbvalmax  -5.00 3.00 
 XMCD selected for atom   1 L23
 LSO=  T
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image  PC    Routine    Line Source
opticc 0804AAE8  atpar_    114 atpar_op.f
opticc 0806CA77  cor_mat_  340 sph-UPcor_tmp.f
opticc 0805799A  MAIN__    476 opmain.f
opticc 08049CB7  Unknown   Unknown Unknown
libc.so.6  55664AF3  Unknown   Unknown Unknown
0.0u 0.0s 0:00.02 100.0% 0+0k 0+72io 0pf+0w
error: command   /home/gavin/WIEN2k/opticc upoptic.def   failed

The problem seems to be from unallocated variables in 
SRC_optic/sph-UPcor.frc.  What I did was copy some of the allocate 
variable lines from the sph-UP.frc (normal optic routine) to the 
sph-UPcor.frc (XMCD routine).  The sph-UP.frc does not have deallocate 
statements but sph-UPcor.frc has deallocate statements at the end of the 
file.  So I also put deallocate statements for each of the allocated 
variables that were added. My patch file for that called sph-UPcor.patch 
is available at the link below.  The program completes without the above 
error when the patch is applied:


username@computername:~/wiendata/testXMCD$ cd $WIENROOT/SRC_optic
username@computername:~/WIEN2k/SRC_optic$ wget 
https://raw.githubusercontent.com/gsabo/WIEN2k-Patches/master/17.1/sph-UPcor.patch

...
username@computername:~/WIEN2k/SRC_optic$ patch -b sph-UPcor.frc 
sph-UPcor.patch

patching file sph-UPcor.frc
username@computername:~/WIEN2k/SRC_optic$ cd ..
username@computername:~/WIEN2k$ ./siteconfig
...
  Selection: R
...
  Selection: S
   Which program to recompile? optic
...
Compile time errors (if any) were:

Check file   compile.msg   in the corresponding SRC_* directory for the
compilation log and more info on any compilation problem.

 Press RETURN to continue
...
  Selection: Q
username@computername:~/WIEN2k$ cd ~/wiendata/testXMCD
username@computername:~/wiendata/testXMCD$ x optic -so -up 
emin,emax,nbvalmax  -5.00 3.00 

 XMCD selected for atom   1 L23
 LSO=  T
 OPTIC END
107.8u 0.5s 1:48.50 99.8% 0+0k 0+10512io 0pf+0w

For example, WIEN2k 14.2 used a "LOGICAL   loor(0:lomax)" on line 58 in 
sph-UPcor.frc.  So I believe the XMCD calculations worked in 14.2 but 
likely broke starting in 16.1 when it seems a switch was made to use 
"allocate (loor(0:lomax,1:nloat_max))" instead but it seems the line did 
not make it into the file.


However, if someone has a completed a XMCD calculation from a past 
WIEN2k version when it was working, it would help if they could check 
and confirm if when the sph-UPcor.patch is applied it gives the same or 
similar XMCD results.



On 3/5/2018 12:32 AM, Jyoti Thakur wrote:


Respected Sir

I am trying to run the XMCD calculations for simple case of bcc Fe. I 
saw in WIEN2k mailing list  related to XMCD problems;
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg07677.html 
 


I have followed these steps:
1) runsp_lapw -p
2) runsp_lapw -so -p after initso_lapw with 001 direction and reduced 
symmetry

3) edit fe.in2, fe.inc as per UG instructions
4) cp fe.struct fe.ksym & xkgen -so with large kmesh
5) x lapw1 -up/dn -p, x lapwso -up -p, x lapw2 -fermi -up -so -p, x 
lcore -up/dn -p


after that if I run the optic command without XMCD then it run 
successfully & fe.symmatup files get generated.


But if I add XMCD 1 L23 line to fe.inop then run the x optic -up -p 
command: optic crashed (as given below) and fe.symmatup, fe.symmat1up 
and fe.symmat2up remains empty.



x optic -up  -p
running OPTIC in parallel mode
[1] 12025
[1]  + Done   ( cd $PWD; $t $exe ${def}_${loop}.def; 
rm -f .lock_$lockfile[$p] ) >>  ...

[1] 12030
[1]  + Done   ( cd $PWD; $t $exe ${def}_${loop}.def; 
rm -f .lock_$lockfile[$p] ) >>  ...

[1] 12035
[1]  + Done   ( cd $PWD; $t $exe ${def}_${loop}.def; 
rm -f .lock_$lockfile[$p] ) >>  ...

[1] 12040
[1]  + Done   ( cd $PWD; $t $exe ${def}_${loop}.def; 
rm -f .lock_$lockfile[$p] ) >>  ...

**  OPTIC crashed!
0.0u 0.0s 0:00.72 8.3% 0+0k 0+496io 0pf+0w
error: command   /home/manish/program/WIEN17/opticpara -up 
upoptic.def   failed




x optic -up -so -p
running OPTIC in parallel mode
[1] 7382
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image  PC Routine    Line Source
opticc 00403B82 atpar_    111  
atpar_op.f
opticc 0044438C cor_mat_  340 
sph-UPcor_tmp.f
opticc