Re: [Wien] Xcrysden issues with w2web

2020-06-22 Thread Gavin Abo 
As was already hinted at in [1], if you need more help, you probably 
need describe better what you system(s) configuration is like such as 
are you only using w2web and xcrysden in Ubuntu locally (physical Linux 
box or in a virtual machine) or are you connecting to them remotely?



If you have defined $DISPLAY, w2web might just pick that up.  If you 
know Perl, I suggest you have a look at 
$WIENROOT/SRC_w2web/htdocs/util/viewcrys.pl.



The xserver that you mentioned, is it setup for X11 forwarding?  If you 
are not using w2web locally with an offline setup [2], but are instead 
using an online setup were w2web is connected to the internet (or a 
local network) and is unable to get xcrysden to open in w2web, are you 
able to get it to open instead using an ssh connection with X11 
forwarding?  Refer to [3,4].



[1] 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg20243.html


[2] 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg01124.html


[3] 
http://sites.science.oregonstate.edu/~tatej/COURSES/ph575/doku.php?id=xcrysden


[4] https://users.wfu.edu/natalie/s11phy752/lecturenote/PHY752lectLAPW.pdf


On 6/22/2020 2:21 PM, Johnathon Street wrote:
When typing echo $DISPLAY into the terminal I am seeing :0. I still 
continue to see "requires X-Windows System..." when I try to view the 
crystal in w2web. Is there a way to set the DISPLAY variable inside 
the w2web process so that it may work there as well. Where do you 
recommend I set DISPLAY?


Thank you

*From:* Wien  on behalf of 
Gavin Abo 

*Sent:* Saturday, June 13, 2020 4:55 PM
*To:* wien@zeus.theochem.tuwien.ac.at 
*Subject:* Re: [Wien] Xcrysden issues with w2web

Maybe there is still a problem with your XCRYSDEN_TOPDIR, refer to:


https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18555.html 
[mail-archive.com] 



http://www.democritos.it/pipermail/xcrysden/2020-January/001975.html 
[democritos.it] 




Regarding DISPLAY, maybe the following link to a xcrysden mailing list 
post can help:



http://www.democritos.it/pipermail/xcrysden/2020-May/001993.html 
[democritos.it] 




On 6/11/2020 2:51 PM, Johnathon Street wrote:
Thank you for the response. That did resolve the issue. I am now 
seeing "Requires X-windows system..." in the view struct portion of 
w2web. I do have an xserver runner, as I am running on Ubuntu. Is 
there a place where I need to set DISPLAY?



*From:* Wien  
 on behalf of Gavin 
Abo  

*Sent:* Saturday, June 6, 2020 11:05 AM
*To:* wien@zeus.theochem.tuwien.ac.at 
 
 


*Subject:* Re: [Wien] Xcrysden issues with w2web

Most likely you just need to kill and restart w2web.


Refer to:


https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg11246.html 
[mail-archive.com] 



https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg01987.html 
[mail-archive.com] 




On 6/6/2020 11:49 AM, Johnathon Street wrote:
I unable to view crystal with Xcrysden in w2web environment. 
However, I am able to view directly from terminal when typing 
Xcrysden in command line. I have found through the mailing list that 
XCRYSDEN_TOPDIR needs to be set, but I am unsure what it should be 
set to. Any help would be appreciated. I am running WIEN2k_19.2 and 
Xcrysden version 1.6.2.

Current Directory
 XCRYSDEN_TOPDIR=/usr/local/share/xcrysden-1.6.2
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Re: [Wien] Query regarding structure optimization

2020-06-22 Thread Gavin Abo 

The WIEN2k 19.1 usersguide [1] on page 67 under section 5.1.4 has:

-dm   ->    calculate the density matrix (when -so is set, but -orb 
is not)


That seems to indicate that the -dm needs -so to work (e.g., runsp_lapw 
-dm -so).  If you use "runsp_lapw -dm -orb", the program will probably 
ignore the -dm switch and run fine. However, if you care about proper 
usage it would seem to be "runsp -orb" without the -dm based on that 
description in the usersguide.


On 21 June 2020, it looks like it was advised in the post [2] to use 
-min [3,4].  Based on that, you might want to reconsider your use of the 
min_lapw optimize.job line (min -I -j "run_lapw -I -fc 1.0 -i 40 ") in 
your email below.


It looks like it would be fine to use for -orb [5,6] and spin 
polarization, in optimize.job for simultaneous optimization of lattice 
parameters and atomic positions [7], the following line:


runsp_lapw -orb  -ec 0.0001 -cc 0.01 -fc 1 -min

However, if you encounter convergence problems, you might have to take 
the advice [8,9] to try a crude convergence followed by a more refined 
convergence such as:


runsp_lapw -orb -ec 0.1 -cc 0.01 -fc 4
save_lapw -d ${i}PreMin
runsp_lapw -orb -ec 0.0001 -cc 0.001 -fc 1 -min

[1] http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf
[2] 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg20232.html
[3] 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg13712.html
[4] 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18055.html
[5] 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18844.html
[6] 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg19278.html
[7] 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18071.html
[8] 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17228.html
[9] 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18069.html


On 6/22/2020 7:40 AM, shamik chakrabarti wrote:

Dear Wien2k users,
                              Whether this is the correct approach for 
editing optimize.job to run simultaneous force optimization with *-dm 
-orb and spin polarization* *on*;


                runsp_lapw -dm -orb -ec 0.0001

      min -I -j "run_lapw -I -fc 1.0 -i 40 "

 #    run_lapw -ec 0.0001   # -p -it -cc 0.01 -fc 1 -min

Looking forward to your response in this regard.

with regards,

On Sun, 21 Jun 2020 at 18:45, shamik chakrabarti 
mailto:shamik15041...@gmail.com>> wrote:


Should I edit the optimize.job file by the following way;

 runsp_lapw -dm -orb  -ec 0.0001 -cc 0.01 -fc 1 -min

to run simultaneous optimization of force with -dm -orb switch on

On Sun, 21 Jun 2020 at 13:16, shamik chakrabarti
mailto:shamik15041...@gmail.com>> wrote:

Thank you Sir. Your advice will be helpful.

With regards ,

On Sun, Jun 21, 2020, 12:50 Peter Blaha
mailto:pbl...@theochem.tuwien.ac.at>> wrote:

YES ! Force optimization is MUCH more important than
anything else.
Lattice parameters are usually well known from experiment
(and more
accurate than DFT), but atomic positions are often NOT
well known
experimentally.

Exception: Some structures like NaCl have "fixed positions
by symmetry".
So you have to find out yourself, if you have forces.

How to do:   Simply edit optimize.job and activate the
-min switch in
the run_lapw line.

ad 2): If your minimum is close enough to one of your
relaxed structures: no
However, whenever you change a,b or c, do a force
optimization.

On 6/21/20 9:01 AM, shamik chakrabarti wrote:
> Dear Wien2k users,
>
>         I have two queries;
>
> (1) Should we have to do force minimization
*simultaneously* for each
> step (a) V optimization, (b) c/a optimization, (c) b/a
optimization for
> a orthorhombic crystal?
>
> (2) After a, b, c optimization should we have to do
force minimization
> again? (I think yes!)
>
> with regards,
>
> --
> Dr. Shamik Chakrabarti
> Research Fellow
> Department of Physics
> Indian Institute of Technology Patna
> Bihta-801103
> Patna
> Bihar, India
>
> ___
> 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

[Wien] Xcrysden issues with w2web

2020-06-22 Thread Martin Kroeker 
Is the w2web program running on the same system, and under the same user ID as 
the terminal you used
for the test ? If not, you could try setting "xhost localhost" (or if
you trust your firewall, even "xhost +") to allow connections to your
instance of the X server from other users/other systems on the network
-- 
Dr. Martin Kroekermar...@ruby.chemie.uni-freiburg.de
c/o Prof.Dr. Caroline Roehr
Institut fuer Anorganische und Analytische Chemie der Universitaet Freiburg

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Re: [Wien] Xcrysden issues with w2web

2020-06-22 Thread Johnathon Street 
When typing echo $DISPLAY into the terminal I am seeing :0. I still continue to 
see "requires X-Windows System..." when I try to view the crystal in w2web. Is 
there a way to set the DISPLAY variable inside the w2web process so that it may 
work there as well. Where do you recommend I set DISPLAY?

Thank you

From: Wien  on behalf of Gavin Abo 

Sent: Saturday, June 13, 2020 4:55 PM
To: wien@zeus.theochem.tuwien.ac.at 
Subject: Re: [Wien] Xcrysden issues with w2web


Maybe there is still a problem with your XCRYSDEN_TOPDIR, refer to:


https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18555.html 
[mail-archive.com]

http://www.democritos.it/pipermail/xcrysden/2020-January/001975.html 
[democritos.it]


Regarding DISPLAY, maybe the following link to a xcrysden mailing list post can 
help:


http://www.democritos.it/pipermail/xcrysden/2020-May/001993.html 
[democritos.it]


On 6/11/2020 2:51 PM, Johnathon Street wrote:
Thank you for the response. That did resolve the issue. I am now seeing 
"Requires X-windows system..." in the view struct portion of w2web. I do have 
an xserver runner, as I am running on Ubuntu. Is there a place where I need to 
set DISPLAY?


From: Wien 

 on behalf of Gavin Abo 
Sent: Saturday, June 6, 2020 11:05 AM
To: wien@zeus.theochem.tuwien.ac.at 

Subject: Re: [Wien] Xcrysden issues with w2web


Most likely you just need to kill and restart w2web.


Refer to:


https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg11246.html 
[mail-archive.com]

https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg01987.html 
[mail-archive.com]


On 6/6/2020 11:49 AM, Johnathon Street wrote:
I unable to view crystal with Xcrysden in w2web environment. However, I am able 
to view directly from terminal when typing Xcrysden in command line. I have 
found through the mailing list that XCRYSDEN_TOPDIR needs to be set, but I am 
unsure what it should be set to. Any help would be appreciated. I am running 
WIEN2k_19.2 and Xcrysden version 1.6.2.
Current Directory
 XCRYSDEN_TOPDIR=/usr/local/share/xcrysden-1.6.2
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Re: [Wien] Query regarding structure optimization

2020-06-22 Thread shamik chakrabarti 
Dear Wien2k users,
  Whether this is the correct approach for
editing optimize.job to run simultaneous force optimization with *-dm -orb
and spin polarization* *on*;

runsp_lapw -dm -orb -ec 0.0001

  min -I -j "run_lapw -I -fc 1.0 -i 40 "

 #run_lapw -ec 0.0001   # -p -it -cc 0.01 -fc 1 -min

Looking forward to your response in this regard.

with regards,

On Sun, 21 Jun 2020 at 18:45, shamik chakrabarti 
wrote:

> Should I edit the optimize.job file by the following way;
>
>  runsp_lapw -dm -orb  -ec 0.0001 -cc 0.01 -fc 1 -min
>
> to run simultaneous optimization of force with -dm -orb switch on
>
> On Sun, 21 Jun 2020 at 13:16, shamik chakrabarti 
> wrote:
>
>> Thank you Sir. Your advice will be helpful.
>>
>> With regards ,
>>
>> On Sun, Jun 21, 2020, 12:50 Peter Blaha 
>> wrote:
>>
>>> YES ! Force optimization is MUCH more important than anything else.
>>> Lattice parameters are usually well known from experiment (and more
>>> accurate than DFT), but atomic positions are often NOT well known
>>> experimentally.
>>>
>>> Exception: Some structures like NaCl have "fixed positions by symmetry".
>>> So you have to find out yourself, if you have forces.
>>>
>>> How to do:   Simply edit optimize.job and activate the -min switch in
>>> the run_lapw line.
>>>
>>> ad 2): If your minimum is close enough to one of your relaxed
>>> structures: no
>>> However, whenever you change a,b or c, do a force optimization.
>>>
>>> On 6/21/20 9:01 AM, shamik chakrabarti wrote:
>>> > Dear Wien2k users,
>>> >
>>> > I have two queries;
>>> >
>>> > (1) Should we have to do force minimization *simultaneously* for each
>>> > step (a) V optimization, (b) c/a optimization, (c) b/a optimization
>>> for
>>> > a orthorhombic crystal?
>>> >
>>> > (2) After a, b, c optimization should we have to do force minimization
>>> > again? (I think yes!)
>>> >
>>> > with regards,
>>> >
>>> > --
>>> > Dr. Shamik Chakrabarti
>>> > Research Fellow
>>> > Department of Physics
>>> > Indian Institute of Technology Patna
>>> > Bihta-801103
>>> > Patna
>>> > Bihar, India
>>> >
>>> > ___
>>> > 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
>>>
>>> --
>>> ___
>>> 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
>>>
>>
>
> --
> 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] Wien Installation

2020-06-22 Thread Gavin Abo 

Below it looks like the compiler shows you exactly what is wrong:

/usr/bin/ld: cannot find -llibscalapack.a

Most likely either the

SCALAPACK_LIBNAME: libscalapack.a

needs changed to use the dynamic scalapack library

SCALAPACK_LIBNAME: scalapack

to have -lscalapack or you might have to try to leave it blank to use 
the static scalapack library


/home/username/scalapack-2.1.0/libscalapack.a

seen in your output.


On 6/22/2020 3:43 AM,  wrote:


Thank you for your reply.

I am installing wien version 19.2 on Linux with gfortran and OpenBlas.

In the ??Specify ScaLAPACK settings??, I would like to know how to set 
the part of ??Please specify the target architecture of your ScaLAPACK 
libraries (e.g. intel64)!:??.


In addition, when the settings are as the following, there are some 
errors.


Settings:

SCALAPACKROOT:/home/username/scalapack-2.1.0/

SCALAPACK_LIBNAME: libscalapack.a

BLACSROOT: /home/username/BLACS/LIB

BLACS_LIBNAME: blacs_MPI-LINUX-0.a

MKL_TARGET_ARCH: /home/username/scalapack-2.1.0/libscalapack.a

Some errors:

-ftree-vectorize -march=native -ffree-line-length-none 
-ffpe-summary=none -DFFTW3 
-I/home-yg/users/YG_cheny/Soft/fftw-3.3.6-pl2/gcc820/include -fopenmp 
-L../SRC_lib -L/home-yg/users/YG_cheny/Soft/fftw-3.3.6-pl2/gcc820/lib 
-lfftw3?0?2?0?2/home-yw/soft/packagedir/Openblas-0.39/gcc820/lib/libopenblas.so 
-L/home-yg/users/YG_cheny/Soft/scalapack-2.1.0//home-yg/users/YG_cheny/Soft/scalapack-2.1.0/libscalapack.a 
-llibscalapack.a 
-L/home-yg/users/YG_cheny/Soft/BLACS/LIB//home-yg/users/YG_cheny/Soft/scalapack-2.1.0/libscalapack.a-lblacs_MPI-LINUX-0.a 


/usr/bin/ld: cannot find -llibscalapack.a
collect2: error: ld returned 1 exit status
make[1]: *** [hfc_mpi] Error 1
make[1]: Leaving directory `/home-yg/users/YG_cheny/Soft/19.2/SRC_hf'
make: *** [cp] Error 2

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Re: [Wien] Irrep output file

2020-06-22 Thread Md. Fhokrul Islam 
Hi Prof. Blaha,

Thank you very much for checking the calculation. It looks very different from 
what I have got but your result make sense. In your calculation all bands are 
2-fold degenerate, which should be since the system has both inversion and 
time-reversal. I was getting many bands with 4-fold degeneracy, which doesn't 
make sense for Ci point group.

I will install the latest version and check if I get the correct result.


Thanks,
Fhokrul

From: Wien  on behalf of Peter Blaha 

Sent: Monday, June 22, 2020 8:44 AM
To: wien@zeus.theochem.tuwien.ac.at 
Subject: Re: [Wien] Irrep output file

I don't know where the problem is.

I used your struct file, initialized and did a non-scf

x lapw0
x lapw1 -band
x lapwso
x irrep -so

There are no problems in outputirso. All irreps could be found, but
please note, this is NOT scf !

knum =  1kname= Z
k = 0.00 0.00 0.50

The point group is Ci

bnd ndg  eigval E   I
   1  2 -4.585464 2.00+0.00i  2.00+0.00i =G2+ + G2+
   3  2 -4.585396 2.00-0.00i -2.00+0.00i =G2- + G2-
   5  2 -4.585388 2.00+0.00i  2.00+0.00i =G2+ + G2+
   7  2 -4.585374 2.00-0.00i -2.00-0.00i =G2- + G2-
   9  2 -4.585243 2.00-0.00i -2.00+0.00i =G2- + G2-

  97  2 -4.173640 2.00-0.00i  2.00-0.00i =G2+ + G2+
  99  2 -4.173630 2.00+0.00i -2.00+0.00i =G2- + G2-
101  2 -4.173574 2.00-0.00i -2.00+0.00i =G2- + G2-
103  2 -4.173567 2.00-0.00i  2.00-0.00i =G2+ + G2+
105  2 -4.173461 2.00-0.00i  2.00-0.00i =G2+ + G2+
107  2 -4.173453 2.00-0.00i -2.00+0.00i =G2- + G2-
109  2 -4.172885 2.00+0.00i  2.00-0.00i =G2+ + G2+
111  2 -4.172854 2.00-0.00i -2.00-0.00i =G2- + G2-
113  2 -4.172846 2.00+0.00i  2.00+0.00i =G2+ + G2+
115  2 -4.172820 2.00-0.00i -2.00+0.00i =G2- + G2-
117  2 -4.172695 2.00-0.00i -2.00+0.00i =G2- + G2-
119  2 -4.172669 2.00+0.00i  2.00+0.00i =G2+ + G2+
121  2 -2.391230 2.00-0.00i  2.00-0.00i =G2+ + G2+
123  2 -2.391209 2.00-0.00i -2.00+0.00i =G2- + G2-
125  2 -2.390878 2.00-0.00i  2.00-0.00i =G2+ + G2+
127  2 -2.390873 2.00+0.00i -2.00-0.00i =G2- + G2-


Maybe update to the most recent WIEN2k version.

Am 20.06.2020 um 21:37 schrieb Md. Fhokrul Islam:
> Dear users,
>
> I am trying to extract irreducible representation of eigenvalues. I have
> obtained the case.outputirso and case.irrepso files. But I am not sure
> if I understood these files correctly. The Ci point group has two
> irreducible representations as listed in the file but many of the
> eigenstates are labelled by "??". Am I doing anything wrong? The bands
> 105 -108 are four-fold degenerate with irrep of the double group G2+,
> G2+,G2-,G2-, respectively, right? Also, can anyone please clarify what
> are the complex numbers under operators E and I?
>
>
> Case. outputirso:
>
> The point group is Ci
> 2 symmetry operations in  2 classes
> Table  6   on page  32 in Koster  et al [7]
> Table 11.4 on page 138 in Altmann et al [8]
>
> E I
> G1+   A1g1 1
> G1-A1u1-1
> 
> G2+  A1/2g  1 1
> G2-   A1/2u  1-1
>
>
> class, symmetry ops, exp(-i*k*taui)
> E2 (+1.00 0.00i)
>  I1 (+1.00 0.00i)
>
> bnd ndg  eigval E   I
>1  2 -4.675588 1.99+0.00i -1.99-0.00i  ??
>3  2 -4.675572 1.99-0.00i   1.99-0.00i  ??
>5  2 -4.674606 1.98-0.00i  -1.98+0.00i ??
> ...
> ...
>   97  4 -4.261267 3.97+0.00i -0.00-0.00i  ??
> 101  4 -4.261167 3.99-0.00i  0.01+0.00i  ??
> 105  4 -4.260795 4.00-0.00i  0.00+0.00i =G2+ + G2+ + G2- + G2-
> 109  4 -4.259344 3.99-0.00i  0.00+0.00i ??
> 113  4 -4.258747 4.00+0.00i  0.00-0.00i =G2+ + G2+ + G2- + G2-
> 117  4 -4.258715 4.00-0.00i  0.00+0.00i =G2+ + G2+ + G2- + G2-
> 121  4 -2.13 3.90-0.00i -0.01-0.00i ??
> 125  4 -2.333098 4.00+0.00i -0.00-0.00i =G2+ + G2+ + G2- + G2-
> 129  4 -2.332321 3.93+0.00i -0.02+0.00i ??
>
> The corresponding bands in the case.irrepso file:
> 
> 104 4  -4.2611650  00  00  00  0
> 105 4  -4.2607952  12  1   -2  1   -2  1
> 106 4  -4.2607952  12  1   -2  1   -2  1
> 107 4  -4.2607912  12  1   -2  1   -2  1
> 108 4  -4.2607912  12  1   -2  1   -2  1
> 109 4  -4.2593440  00  00  00  0
> 110 4  -4.2593440  00  00  00  0
> 
>
> What are the numbers in column 4-7?
>
> Thanks,
> Fhokrul
>
>
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> Wien mailing list
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--
Peter Blaha
Inst.Materials Chemistry
TU Vienna
Getreidemarkt 9
A-1060 Vienna
Austria
+43-1-5880115671
___
Wien

Re: [Wien] Wien Installation

2020-06-22 Thread ???? 
Thank you for your reply.
 
I am installing wien version 19.2 on Linux with gfortran and OpenBlas.
 
In the ??Specify ScaLAPACK settings??, I would like to know how to set the part 
of ??Please specify the target architecture of your ScaLAPACK libraries (e.g. 
intel64)!:??.
 
In addition, when the settings are as the following, there are some errors.
 
Settings:
 
SCALAPACKROOT:/home/username/scalapack-2.1.0/
 
SCALAPACK_LIBNAME: libscalapack.a
 
BLACSROOT: /home/username/BLACS/LIB
 
BLACS_LIBNAME: blacs_MPI-LINUX-0.a
 
MKL_TARGET_ARCH: /home/username/scalapack-2.1.0/libscalapack.a
 
Some errors:
 
-ftree-vectorize -march=native -ffree-line-length-none -ffpe-summary=none 
-DFFTW3 -I/home-yg/users/YG_cheny/Soft/fftw-3.3.6-pl2/gcc820/include -fopenmp 
-L../SRC_lib -L/home-yg/users/YG_cheny/Soft/fftw-3.3.6-pl2/gcc820/lib 
-lfftw3/home-yw/soft/packagedir/Openblas-0.39/gcc820/lib/libopenblas.so
 
-L/home-yg/users/YG_cheny/Soft/scalapack-2.1.0//home-yg/users/YG_cheny/Soft/scalapack-2.1.0/libscalapack.a
 -llibscalapack.a 
-L/home-yg/users/YG_cheny/Soft/BLACS/LIB//home-yg/users/YG_cheny/Soft/scalapack-2.1.0/libscalapack.a
 -lblacs_MPI-LINUX-0.a
 /usr/bin/ld: cannot find -llibscalapack.a
 collect2: error: ld returned 1 exit status
 make[1]: *** [hfc_mpi] Error 1
 make[1]: Leaving directory `/home-yg/users/YG_cheny/Soft/19.2/SRC_hf'
 make: *** [cp] Error 2





----
??:"Gavin Abo"https://software.intel.com/en-us/forums/intel-c-compiler/topic/815696
 [2] 
https://software.intel.com/content/www/us/en/develop/tools/mpi-library.html
 [3] https://www.open-mpi.org/
 [4] http://mvapich.cse.ohio-state.edu/
 [5] https://en.wikipedia.org/wiki/MPICH#MPICH_derivatives
 [6] https://www.open-mpi.org/faq/?category=mpi-apps#general-build
 
 
 On 6/15/2020 7:36 PM,  wrote:
 

Thank you for your details.
 
Now, there is another problem. In order to generate the 
lapw0_mpi command, when I run ??make para?? in the SRC_lapw0, a 
part of the errors is shown as the following and the whole  
   information is attached:
 
mpif90 -o ./lapw0_mpi cputim.o modules.o 
W2kinit.o fft_modules.o reallocate.o acggac.o 
 
ylm.o -ffree-form -O2 -ftree-vectorize -march=native 
-ffree-line-length-none -ffpe-summary=none -DFFTW3
 -I/home-yw/Soft/fftw-3.3.8/include -fopenmp 
-L../SRC_lib -lfftw3_mpi 
-L/home-yw/Soft/fftw-3.3.8/lib -lfftw3 
/home-yw/soft/packagedir/Openblas-0.39/gcc820/lib/libopenblas.so
 
/home-yw/Soft/fftw-3.3.8/lib/libfftw3_mpi.so: undefined reference 
to `_intel_fast_memcpy'
 
/home-yw/Soft/fftw-3.3.8/lib/libfftw3_mpi.so: undefined reference 
to `_intel_fast_memset'
 
/home-yw/Soft/fftw-3.3.8/lib/libfftw3_mpi.so: undefined reference 
to `_intel_fast_memmove'
 
/home-yw/Soft/fftw-3.3.8/lib/libfftw3_mpi.so: undefined reference 
to `__intel_sse2_strlen'
 
collect2: error: ld returned 1 exit status
 
make[1]: *** [lapw0_mpi] Error 1
 
make[1]: Leaving directory 
`/home-yg/users/YG_cheny/Soft/19.2/SRC_lapw0'
 
make: *** [para] Error 2
   

 
 
 
 ----
??:"Gavin Abo"https://software.intel.com/content/www/us/en/develop/tools/parallel-studio-xe.html
 [2] http://www.netlib.org/scalapack/
 [3] https://www.open-mpi.org/software/ompi/v4.0/

 Then during ./siteconfig_lapw, I choose O   to set 
libraries ??R_LIBS(LAPACK+BLAS)??, then how to set   the ??Real 
libraries??? Would you like to tell me how set   the ??Real 
libraries?? parameter so that could obtain the   result just like 
your path for R_LIBS as   ??-L/home/username/OpenBLAS-0.3.9 
-lopenblas -llapack_lapw   ?Clpthread???
 
 In my setting, I did a couple of tries   and obtain 
three kinds of results as below:
 
 1. When I set the R_LIBS such 
as   /home/username/OpenBLAS-0.3.9/lib/libopenblas.so (or   
libopenblas.so.0, or libopenblas_nehalemp-r0.3.9.so), then   
the massage is: /usr/bin/ld: warning: libgfortran.so.3,   needed by 
/home-yw/Soft/OpenBLAS-0.3.9/lib/libopenblas.so,   may conflict 
with libgfortran.so.5.
 
 2. When I set the R_LIBS such 
as   /home/username/OpenBLAS-0.3.9/lib or   
/home/username/OpenBLAS-0.3.9, then the massage is: file   not 
recognized: Is a directory.

Re: [Wien] Irrep output file

2020-06-22 Thread Peter Blaha 

I don't know where the problem is.

I used your struct file, initialized and did a non-scf

x lapw0
x lapw1 -band
x lapwso
x irrep -so

There are no problems in outputirso. All irreps could be found, but 
please note, this is NOT scf !


knum =  1kname= Z
k = 0.00 0.00 0.50

   The point group is Ci

bnd ndg  eigval E   I
  1  2 -4.585464 2.00+0.00i  2.00+0.00i =G2+ + G2+
  3  2 -4.585396 2.00-0.00i -2.00+0.00i =G2- + G2-
  5  2 -4.585388 2.00+0.00i  2.00+0.00i =G2+ + G2+
  7  2 -4.585374 2.00-0.00i -2.00-0.00i =G2- + G2-
  9  2 -4.585243 2.00-0.00i -2.00+0.00i =G2- + G2-

 97  2 -4.173640 2.00-0.00i  2.00-0.00i =G2+ + G2+
 99  2 -4.173630 2.00+0.00i -2.00+0.00i =G2- + G2-
101  2 -4.173574 2.00-0.00i -2.00+0.00i =G2- + G2-
103  2 -4.173567 2.00-0.00i  2.00-0.00i =G2+ + G2+
105  2 -4.173461 2.00-0.00i  2.00-0.00i =G2+ + G2+
107  2 -4.173453 2.00-0.00i -2.00+0.00i =G2- + G2-
109  2 -4.172885 2.00+0.00i  2.00-0.00i =G2+ + G2+
111  2 -4.172854 2.00-0.00i -2.00-0.00i =G2- + G2-
113  2 -4.172846 2.00+0.00i  2.00+0.00i =G2+ + G2+
115  2 -4.172820 2.00-0.00i -2.00+0.00i =G2- + G2-
117  2 -4.172695 2.00-0.00i -2.00+0.00i =G2- + G2-
119  2 -4.172669 2.00+0.00i  2.00+0.00i =G2+ + G2+
121  2 -2.391230 2.00-0.00i  2.00-0.00i =G2+ + G2+
123  2 -2.391209 2.00-0.00i -2.00+0.00i =G2- + G2-
125  2 -2.390878 2.00-0.00i  2.00-0.00i =G2+ + G2+
127  2 -2.390873 2.00+0.00i -2.00-0.00i =G2- + G2-


Maybe update to the most recent WIEN2k version.

Am 20.06.2020 um 21:37 schrieb Md. Fhokrul Islam:

Dear users,

I am trying to extract irreducible representation of eigenvalues. I have 
obtained the case.outputirso and case.irrepso files. But I am not sure 
if I understood these files correctly. The Ci point group has two 
irreducible representations as listed in the file but many of the 
eigenstates are labelled by "??". Am I doing anything wrong? The bands 
105 -108 are four-fold degenerate with irrep of the double group G2+, 
G2+,G2-,G2-, respectively, right? Also, can anyone please clarify what 
are the complex numbers under operators E and I?



Case. outputirso:

        The point group is Ci
        2 symmetry operations in  2 classes
        Table  6   on page  32 in Koster  et al [7]
        Table 11.4 on page 138 in Altmann et al [8]

                            E     I
        G1+   A1g    1     1
        G1-    A1u    1    -1
        
        G2+  A1/2g  1     1
        G2-   A1/2u  1    -1


class, symmetry ops, exp(-i*k*taui)
    E    2             (+1.00 0.00i)
     I    1             (+1.00 0.00i)

bnd ndg  eigval     E                   I
   1  2 -4.675588 1.99+0.00i -1.99-0.00i  ??
   3  2 -4.675572 1.99-0.00i   1.99-0.00i  ??
   5  2 -4.674606 1.98-0.00i  -1.98+0.00i ??
...
...
  97  4 -4.261267 3.97+0.00i -0.00-0.00i  ??
101  4 -4.261167 3.99-0.00i  0.01+0.00i  ??
105  4 -4.260795 4.00-0.00i  0.00+0.00i =G2+ + G2+ + G2- + G2-
109  4 -4.259344 3.99-0.00i  0.00+0.00i ??
113  4 -4.258747 4.00+0.00i  0.00-0.00i =G2+ + G2+ + G2- + G2-
117  4 -4.258715 4.00-0.00i  0.00+0.00i =G2+ + G2+ + G2- + G2-
121  4 -2.13 3.90-0.00i -0.01-0.00i ??
125  4 -2.333098 4.00+0.00i -0.00-0.00i =G2+ + G2+ + G2- + G2-
129  4 -2.332321 3.93+0.00i -0.02+0.00i ??

The corresponding bands in the case.irrepso file:

        104         4  -4.261165    0  0    0  0    0  0    0  0
        105         4  -4.260795    2  1    2  1   -2  1   -2  1
        106         4  -4.260795    2  1    2  1   -2  1   -2  1
        107         4  -4.260791    2  1    2  1   -2  1   -2  1
        108         4  -4.260791    2  1    2  1   -2  1   -2  1
        109         4  -4.259344    0  0    0  0    0  0    0  0
        110         4  -4.259344    0  0    0  0    0  0    0  0


What are the numbers in column 4-7?

Thanks,
Fhokrul


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--
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Inst.Materials Chemistry
TU Vienna
Getreidemarkt 9
A-1060 Vienna
Austria
+43-1-5880115671
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Re: [Wien] Irrep output file

2020-06-22 Thread Peter Blaha 
Please send me exactly the struct file you are using (with SO) + details 
of the calculation (spin-polarization ???) to my private email.


Are you using the latest WIEN2k version ?

Am 21.06.2020 um 23:27 schrieb Md. Fhokrul Islam:

Hi Gavin,

Thank you for your reply. I have another calculation with a different 
k-path but output file still contains "??" marks. I am also not sure if 
the complex numbers are the characters of the point group. Here are few 
bands at a general k-points which belongs to C1 point group. This group 
has only unit operator, E. So, the character of E should be 1. But the 
numbers listed under operator E in the output file are clearly 
different, and doesn't look like due to rounding error. Maybe I 
misunderstood the output file.



knum =  2    kname=
k = 0.00 0.00 0.225000

        The point group is C1
        1 symmetry operations in  1 classes

                          E
        G1    A1     1
        --
        G2    A1/2  1

bnd ndg      eigval         E

  15    2    -4.673171   1.56-0.00i  ??
  17    2    -4.673047   0.04+0.00i ??
  19    2    -4.673041   0.03-0.00i  ??
  21    4    -4.672125   0.07-0.00i  ??


Thanks,
Fhokrul

*From:* Wien  on behalf of 
Gavin Abo 

*Sent:* Sunday, June 21, 2020 3:35 AM
*To:* wien@zeus.theochem.tuwien.ac.at 
*Subject:* Re: [Wien] Irrep output file
I'm not sure that I have the proper answers but given below is what I'm 
currently thinking they might be.
I am trying to extract irreducible representation of eigenvalues. I 
have obtained the case.outputirso and case.irrepso files. But I am not 
sure if I understood these files correctly. The Ci point group has two 
irreducible representations as listed in the file but many of the 
eigenstates are labelled by "??". Am I doing anything wrong?


The 3.99-0.00i  0.00+0.00i for band 109 for E and I values, 
respectively, look very close to 4.00+0.00i  0.00-0.00i for band 105. I 
wondering if perhaps there is some round off error where the ?? might 
indicate that the program was not able to identify a irreducible 
representation label corresponding to 3.99-0.00i  0.00+0.00i (since it 
would need to be 4.00+0.00i  0.00-0.00 to have G2+ + G2+ + G2- + G2- in 
this case).  I'm wondering if that would be effected by your k-mesh.  
Have you tried change it to see if the values change?  There is also a 
tolerance value (TOL variable) in SRC_irrep/wrtir.f that looks like it 
could be adjusted. Though, I would only fiddle with that as a last resort.


 The bands 105 -108 are four-fold degenerate with irrep of the double 
group G2+, G2+,G2-,G2-, respectively, right?


I believe you are right about that.

Also, can anyone please clarify what are the complex numbers under 
operators E and I?


Since in some point groups the characters can be complex [1], I guessing 
the developer for programming simplicity decided to output the results 
always in complex number notation even though in many cases it is only a 
real number.  For your calculation, it appears to be only be a real 
number as the imaginary part is zero (i.e., 0.00i).


[1] 
https://chem.libretexts.org/Courses/Pacific_Union_College/Quantum_Chemistry/12%3A_Group_Theory_-_The_Exploitation_of_Symmetry/12.06%3A_Character_Tables#Irreducible_representations_with_complex_characters



case. outputirso:

       The point group is Ci
       2 symmetry operations in  2 classes
       Table  6   on page  32 in Koster  et al [7]
       Table 11.4 on page 138 in Altmann et al [8]

                           E     I
       G1+   A1g    1     1
       G1-    A1u    1    -1
       
       G2+  A1/2g  1     1
       G2-   A1/2u  1    -1


class, symmetry ops, exp(-i*k*taui)
   E    2             (+1.00 0.00i)
    I    1             (+1.00 0.00i)

bnd ndg  eigval     E                   I
  1  2 -4.675588 1.99+0.00i -1.99-0.00i  ??
  3  2 -4.675572 1.99-0.00i   1.99-0.00i  ??
  5  2 -4.674606 1.98-0.00i  -1.98+0.00i ??
...
...
 97  4 -4.261267 3.97+0.00i -0.00-0.00i  ??
101  4 -4.261167 3.99-0.00i  0.01+0.00i  ??
105  4 -4.260795 4.00-0.00i  0.00+0.00i =G2+ + G2+ + G2- + G2-
109  4 -4.259344 3.99-0.00i  0.00+0.00i ??
113  4 -4.258747 4.00+0.00i  0.00-0.00i =G2+ + G2+ + G2- + G2-
117  4 -4.258715 4.00-0.00i  0.00+0.00i =G2+ + G2+ + G2- + G2-
121  4 -2.13 3.90-0.00i -0.01-0.00i ??
125  4 -2.333098 4.00+0.00i -0.00-0.00i =G2+ + G2+ + G2- + G2-
129  4 -2.332321 3.93+0.00i -0.02+0.00i ??

The corresponding bands in the case.irrepso file:

       104         4  -4.261165    0  0    0  0    0  0    0  0
       105         4  -4.260795    2  1    2  1   -2  1   -2  1
       106         4  -4.260795    2  1    2  1   -2  1   -2  1
       107         4  -4.260791    2  1    2  1   -2  1   -2  1
       108         4  -4.260791    2  1    2  1   -2  1   -2  1
       109         4  -4.259344    0  0    0  0    0  0    0  0
       110         4  -4.259344