[Wien] error in scf run

[wasim raja Mondal]

Dear wien2k expert,

I have installed wien2k version 12.1 in ubuntu system succesfully  with no
error in compilation.
I am running TiC example. I am getting this error in scf running.

hup: Command not found.
 LAPW0 END
 LAPW1 END
 LAPW2 END
 CORE  END
 MIXER END
ec cc and fc_conv 0 1 1
in cycle 2ETEST: 0   CTEST: 0
hup: Command not found.
 LAPW0 END
 LAPW1 END
 LAPW2 END
 CORE  END
 MIXER END
ec cc and fc_conv 0 1 1
in cycle 3ETEST: 0   CTEST: 0
hup: Command not found.
 LAPW0 END
 LAPW1 END
 LAPW2 END
 CORE  END
 MIXER END
ec cc and fc_conv 0 1 1
in cycle 4ETEST: .109225475000   CTEST: .4629260
hup: Command not found.
 LAPW0 END
 LAPW1 END
 LAPW2 END
 CORE  END
 MIXER END
ec cc and fc_conv 0 1 1
in cycle 5ETEST: .08167572   CTEST: .1775404
hup: Command not found.
 LAPW0 END
 LAPW1 END
 LAPW2 END
 CORE  END
 MIXER END
ec cc and fc_conv 0 1 1
in cycle 6ETEST: .01945637   CTEST: .1804727
hup: Command not found.
 LAPW0 END
 LAPW1 END
 LAPW2 END
 CORE  END
 MIXER END
ec cc and fc_conv 0 1 1
in cycle 7ETEST: .002694625000   CTEST: .0759627
hup: Command not found.
 LAPW0 END
 LAPW1 END
 LAPW2 END
 CORE  END
 MIXER END
ec cc and fc_conv 0 1 1
in cycle 8ETEST: .00308164   CTEST: .0208062
hup: Command not found.
 LAPW0 END
 LAPW1 END
 LAPW2 END
 CORE  END
 MIXER END
ec cc and fc_conv 0 1 1
in cycle 9ETEST: .00033836   CTEST: .0072849
hup: Command not found.
 LAPW0 END
 LAPW1 END
 LAPW2 END
 CORE  END
 MIXER END
ec cc and fc_conv 1 1 1

   stop


regards
wasim
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Re: [Wien] Reg: Error in spin orbit calculation

[shwetha gummula]

Thank you Prof. Peter Blaha sir and Prof. Gavin Abo sir, for all your
suggestions. I installed WIEN2k 12 version. Now it created case.inso
correctly given below.

WFFIL
4  0  0 llmax,ipr,kpot
-10  1.5Emin, Emax
0 0 1   h,k,l (direction of magnetization)
 9   number of atoms with RLO
1 -1.60 0.002 CONT atom-number, E-param for RLO
2 -1.60 0.002 CONT atom-number, E-param for RLO
3 -5.31 0.001 STOP atom-number, E-param for RLO
4 0.30 0.000 CONT atom-number, E-param for RLO
5 0.30 0.000 CONT atom-number, E-param for RLO
6 0.30 0.000 CONT atom-number, E-param for RLO
7 0.30 0.000 CONT atom-number, E-param for RLO
8 0.30 0.000 CONT atom-number, E-param for RLO
9 0.30 0.000 CONT atom-number, E-param for RLO
0 0  number of atoms without SO, atomnumbers
~

my system (orthorhombic) is having 9 atoms, i have applied so to all atoms
(default). Now it is working fine with WIENk2k 12 version.


When i tried for monoclinic with space group 12 (c2/m) system after 2
cycles it is giving error given below:


cycle 2 (Wed Apr 24 16:10:14 IST 2013)  (39/98 to go)

   lapw0 -p(16:10:14) starting parallel lapw0 at Wed Apr 24 16:10:14
IST 2013
 .machine0 : processors
running lapw0 in single mode
 gamma not equal 90
10.320u 0.956s 0:11.32 99.5%0+0k 0+0io 0pf+0w
   lapw1  -p   (16:10:25) starting parallel lapw1 at Wed Apr 24
16:10:25 IST 2013
-  starting parallel LAPW1 jobs at Wed Apr 24 16:10:25 IST 2013
running LAPW1 in parallel mode (using .machines)
4 number_of_parallel_jobs
 cn041(3) 15.858u 0.941s 0:17.09 98.2%  0+0k 0+0io 0pf+0w
 cn041(3) 15.996u 0.538s 0:17.51 94.3%  0+0k 0+0io 0pf+0w
 cn041(3) 15.872u 0.550s 0:17.49 93.8%  0+0k 0+0io 0pf+0w
 cn041(3) 16.225u 0.461s 0:16.84 99.0%  0+0k 0+0io 0pf+0w
 cn041(1) 5.512u 0.186s 0:05.84 97.4%   0+0k 0+0io 0pf+0w
 cn041(1) 5.450u 0.164s 0:05.71 98.2%   0+0k 0+0io 0pf+0w
   Summary of lapw1para:
   cn041 k=14user=74.913 wallclock=80.48
75.029u 3.076s 0:24.28 321.6%   0+0k 0+0io 0pf+0w
   lapwso -p   (16:10:49) running LAPWSO in parallel mode
  cn041 gamma not equal 90 70.019u 0.496s 1:10.85 99.5% 0+0k 0+0io
0pf+0w
  cn041 gamma not equal 90 62.074u 0.479s 1:02.67 99.7% 0+0k 0+0io
0pf+0w
  cn041 gamma not equal 90 61.277u 0.532s 1:02.14 99.4% 0+0k 0+0io
0pf+0w
  cn041 gamma not equal 90 65.813u 0.545s 1:06.62 99.5% 0+0k 0+0io
0pf+0w
  cn041 gamma not equal 90 24.771u 0.259s 0:25.09 99.7% 0+0k 0+0io
0pf+0w
  cn041 gamma not equal 90 19.851u 0.225s 0:20.19 99.4% 0+0k 0+0io
0pf+0w
   Summary of lapwsopara:
   cn041 user=0  wallclock=540
303.903u 3.011s 1:31.32 336.0%  0+0k 0+0io 0pf+0w
   lapw2 -p   -c -so   (16:12:21) running LAPW2 in parallel mode
  cn041 9.883u 1.885s 0:11.85 99.2% 0+0k 0+0io 0pf+0w
  cn041 10.110u 1.846s 0:12.15 98.3% 0+0k 0+0io 0pf+0w
  cn041 10.656u 1.785s 0:12.95 95.9% 0+0k 0+0io 0pf+0w
  cn041 10.490u 1.918s 0:13.12 94.5% 0+0k 0+0io 0pf+0w
  cn041 3.233u 1.162s 0:04.41 99.5% 0+0k 0+0io 0pf+0w
  cn041 3.306u 1.169s 0:04.67 95.5% 0+0k 0+0io 0pf+0w
   Summary of lapw2para:
   cn041 user=47.678 wallclock=59.15
**  LAPW2 crashed!
47.962u 10.405s 0:18.86 309.4%  0+0k 0+0io 2pf+0w
error: command   /home/wien2k_12/lapw2cpara -c -so lapw2.def   failed

   stop error

Please help me regarding this.
Thanking you

Regards
G.Shwetha
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[Wien] 3D spin density plot and norm. flag

[Song , Young Joon]

 Dear all users.I wanted to plot 3D spin density with xcrysden in G-type AFM ordering TiC and tried with user manual and mailing list.Finally, I get 3D spin density plot, and have a question.I should select 'norm. flag' (valence state or total state) and don't know whichcaseis more meaningful.In user's manual, valence state use 'case.clmvalup'file(spin up density file) only, but total state use 'case.clmsum'file( spin up + down density file ). 3D spin density plot shapes are different in both ca!
 se.I want to know which case is more physically meaningful figure and the reasons.Any comments are very helpful for me.Thank you in advance.



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[Wien] Fw: mbjlda and optical property

[Sahra Sahraii]

--

Dear WIEN2k experts 


Can the mbjlda approximation be used for calculating the
optical properties?Best regards___
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Re: [Wien] optimization !

[Gavin Abo]

Did you comment run_lapw line in step 2?

On 4/24/2013 7:53 AM, ben amara imen wrote:

hello!
I work on compound which have a spinel crystal structure and I'm 
trying to optimize its lattice parameters.

1)  I choose some  % and I have done 'xoptimiz'
2)  then in 'edit optmiz.job' , I have uncommented : *) xdstart-up #c
   *) xdstart-dn #c
   *) runsp_lapw
3) then I run optimiz.job

BUT  I have this error  !

error in LAPW1
 'INILPW' - can't open unit: 18
 'INILPW' -filename: essai.vsp
 'INILPW' -  status: old  form: formatted
 'LAPW1' - INILPW aborted unsuccessfully.

Can someone tell me please if my steps that I have done are right??? 
and where is the problem


thanks in advance


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[Wien] problem in x kram

[ben abdallah houda]

Dear users,

I am trying to calculate magneto-optic properties. I performed all the steps in 
the corresponding calculations, but I encountered a problem when running x 
kram. In fact, I modified the file. inkram adding plasma frequencies calculated 
by x joint (with option 6 and after it changed with option 4 for calculating x 
kram). Performing x Kram, I found the following message:

xx
zz
xy
  Energy units:  [eV]
  Lorentzian broadening with gamma:   1.000E-002  [eV]
        
1001  data points
  
WARNING: Gamma has been redefined to  1.361E-002 
  since your E-grid (case.injoint) was too crude
  
ENERGY INCREMENT:   1.361E-002

forrtl: severe (59): list-directed I/O syntax error, unit 5, file 
/home/houda/WIEN2k/GaMnAsP_ferro/GaMnAsP_ferro.inkram

Image              PC        Routine            Line        Source             
kram               080A2DDD  Unknown               Unknown  Unknown
kram               080A2361  Unknown               Unknown  Unknown
kram               08075682  Unknown               Unknown  Unknown
kram               08050202  Unknown               Unknown  Unknown
kram               0804FE8C  Unknown               Unknown  Unknown
kram               08062EB3  Unknown               Unknown  Unknown
kram               0806197D  Unknown               Unknown  Unknown
kram               0804DBF6  MAIN__                    177  kram.f
kram               08049F99  Unknown               Unknown  Unknown
libc.so.6          40075C2E  Unknown               Unknown  Unknown
0.002u 0.000s 0:00.10 0.0%0+0k 1576+0io 7pf+0w
error: command   /home/houda/wien2packages/kram kram.def   failed 

I have not understood the message. Can anyone help me solve this problem 
knowing that I am in the final stage of my work. Thank you in advance for your 
cooperation.

Dr. Houda Ben Abdallah
Physics Departement, Faculty of Science, Tunis. TUNISIA___
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Re: [Wien] ELNES (intensity versus angle)

[Hajar Nejati]

thank you  dear Walid




 From: Walid Hetaba walid.het...@tuwien.ac.at
To: A Mailing list for WIEN2k users wien@zeus.theochem.tuwien.ac.at 
Sent: Wednesday, April 24, 2013 7:34 AM
Subject: Re: [Wien] ELNES (intensity versus angle)
 


Dear Hajar,

there are now two ways to deal with this situation:

1) update to the actual version of WIEN2k_12.1. Then you would not
have to deal with things like setting the ISPLIT value to 99.

2) you have to change your struct-file (case.struct) accordingly.
This means, you have to change the value of ISPLIT to 99 manually. I
think, it would be enough when you do this only for the atoms of
interest (i.e. the edge you want to calculate). But it could also be
possible that it is necessary to change all ISPLIT values in the
struct-file to 99.

You can choose the method that best suits your needs.

Best,
Walid




Am 2013-04-24 08:02, schrieb Hajar Nejati:

I set RELATIVISTIC key to 1 in case.innes (and MODUS key to angle), but 
this error eppears:

isplit needs to be 99 - see error file

that telnes3.error is:
Orientation resolved calculation selected and DOS has to be
calculated, but ISPLIT is not 99

what is its means?







 From: Gavin Abo gs...@crimson.ua.edu
To: A Mailing list for WIEN2k users wien@zeus.theochem.tuwien.ac.at 
Sent: Tuesday, April 23, 2013 1:17 AM
Subject: Re: [Wien] ELNES (intensity versus angle)
 


I see the same error in Wien2k 12.1, if I set the RELATIVISTIC option in 
case.innes to 0 or 2.  It seems to work fine when it is set to 1.

The 12.1 userguide says that the default value when
RELATIVISTIC is 'not' given in case.innes is 1. 
However, in $WIENROOT/SRC_telnes3/readinnes.f, it
seems that it might be set to a default of 2 on line
239 with

relatype=2

You could try adding the two lines to your
case.innes file as shown in your email below.

On 4/22/2013 3:46 AM, Hajar Nejati wrote:

 
Dear Dr.Blaha and wien2k users
I am calculating the ELNES spectrum with TELNES3 program in wien11 for 
graphane structure(K C edge) .
The case.innes file is:

 
Graphane C K edge of first atom. 
1 (atom) 
1, 0 (n, l core) 
285  (E-Loss of 1st edge in eV) 
300 (energy of the incident electrons in keV) 
0.0 45.0 0.05 (minimum energy, energy step, maximum energy) 
3.06 1.87 (collection semiangle, convergence semiangle, both in mrad) 
5 2 (NR, NT, defining the integration mesh in the detector plane) 
0.5 (spectrometer broadening in eV) 
MODUS

angle    (dscs wrt what?) 
    RELATIVISTIC
    1

END

 
I have no problem when using “energy” for MODUS keyword, but when using 
“angle” for MODUS keyword in case.innes, this error appears:

 
forrtl: severe (174): SIGSEGV, segmentation fault occurred 
Image PC Routine Line Source 
telnes3      004B7727    averagedangularxs  76    
averagedangularxspectrum.f 
telnes3  00409812     averagedangularsp  24    
averagedangularspectrum.f 
telnes3      0040C255    calculateangulars         30    
calculateangularspectrum.f 
telnes3  00414539 MAIN__    119   elnes.f 
telnes3      004037DC     Unknown                 Unknown     Unknown 
libc.so.6    0036A501ECDD  Unknown                 Unknown   Unknown 
telnes3 004036D9 Unknown Unknown Unknown 
0.214u 0.051s 0:01.98 13.1% 0+0k 1600+296io 0pf+0w 
error: command /softs/wien11/telnes3 telnes3.def failed 

 
what should I do to get “intensity versus angle” spectrum?
thanks

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-- 
Dipl.-Ing. Walid Hetaba Vienna University of Technology
University Service Centre for Transmission Electron Microscopy
Wiedner Hauptstr. 8-10 / A-1040 Wien
T: +43 1 58801-45225
F: +43 1 58801-13899 walid.het...@tuwien.ac.at http://www.ustem.tuwien.ac.at/ 
DVR: 0005886
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Re: [Wien] 3D spin density plot and norm. flag

[Peter Blaha]

G-type AFM in TiC ?

Otherwise, use valence and clmval (for total you have to make a trick, see UG.


Am 24.04.2013 13:47, schrieb Song, Young Joon:

Dear all users.

I wanted to plot 3D spin density with xcrysden in G-type AFM ordering TiC and 
tried with user manual and mailing list.

Finally, I get 3D spin density plot, and have a question.

I should select 'norm. flag' (valence state or total state) and don't know 
which case is more meaningful.

In user's manual, valence state use 'case.clmvalup'file(spin up density file) 
only, but total state use 'case.clmsum'
file( spin up + down density file ).

3D spin density plot shapes are different in both ca! se.

I want to know which case is more physically meaningful figure and the reasons.

Any comments are very helpful for me.

Thank you in advance.






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--
-
Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pbl...@theochem.tuwien.ac.at
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Re: [Wien] (no subject)

[Peter Blaha]

During init_lapw   the program   symmetry should write a new structfile
case.struct_st  which contains the symmetry operations.
init_lapw should copy this new struct file to case.struct and thus you
should have it.
When you do init_lapw in w2web, you must click on ALL buttons, and do not leave 
out
some of them.

Am 24.04.2013 11:11, schrieb saurabh samant:

Thanks all for suggestions, but if there is no symmetry operations
found as Prof. Marks has pointed, how it has been run by Mr. Gaven and
if it has been run by Mr. Gaven then why it is giving error to me. Plz
help to rectify the problem.
Thanking you,
Saurabh Samanta
Ph.D. student
NIT Raipur
India

On 4/23/13, Laurence Marks l-ma...@northwestern.edu wrote:

The structure file sent was not correct -- it has no symmetry operations!
If this is the one used then it will not work. You would need to go through
the initialization properly accepting the suggested changes.

On Tue, Apr 23, 2013 at 7:20 AM, Masood Yousaf
masoodyous...@yahoo.comwrote:


  Saurabh Samanta

Structure file seems correct. Try adjusting internal free parameter e.g;
0.265 or round off.

Best wishes
Masood
Universiti Tecknologi Malaysia

   --
*From:* saurabh samant saurabhsama...@gmail.com
*To:* wien@zeus.theochem.tuwien.ac.at
*Sent:* Tuesday, April 23, 2013 5:52 PM
*Subject:* [Wien] (no subject)

Dear Peter Blaha  wien2k users,
I was trying to reproduce results of Spinel ZnAl2O4 [ref:- Solid State
Sciences 13 (2011) 1638-1648] with space group fd-3m (origin 2),
coordinates of Zn, Al, O at (.125,.125,.125), (.5,.5,.5) and
(.2654,.2654,.2654) respectively with RMTs [Zn=2.4, Al=2.2, O=1.2).
The following struct.file is created.
znal2o4
F  LATTICE,NONEQUIV.ATOMS:  3227_Fd-3m
MODE OF CALC=RELA unit=ang
15.289969 15.289969 15.289969 90.00 90.00 90.00
ATOM  -1: X=0.1250 Y=0.1250 Z=0.1250
   MULT= 2  ISPLIT= 8
ATOM  -1:X= 0.8750 Y=0.8750 Z=0.8750
ZnNPT=  781  R0=0.5000 RMT=2.4000  Z: 30.0
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=0.5000 Z=0.5000
   MULT= 4  ISPLIT= 8
ATOM  2:X= 0.5000 Y=0.7500 Z=0.7500
ATOM  2:X= 0.7500 Y=0.7500 Z=0.5000
ATOM  2:X= 0.7500 Y=0.5000 Z=0.7500
AlNPT=  781  R0=0.0001 RMT=2.2000  Z: 13.0
LOCAL ROT MATRIX:0.000 0.000 0.000
 0.000 0.000 0.000
 0.000 0.000 0.000
ATOM  3: X=0.2654 Y=0.2654 Z=0.2654
   MULT= 8  ISPLIT= 8
ATOM  3:X= 0.7346 Y=0.7346 Z=0.7346
ATOM  3:X= 0.7346 Y=0.5154 Z=0.5154
ATOM  3:X= 0.2654 Y=0.9846 Z=0.9846
ATOM  3:X= 0.9846 Y=0.9846 Z=0.2654
ATOM  3:X= 0.5154 Y=0.5154 Z=0.7346
ATOM  3:X= 0.5154 Y=0.7346 Z=0.5154
ATOM  3:X= 0.9846 Y=0.2654 Z=0.9846
O  NPT=  781  R0=0.0001 RMT=1.2000  Z:  8.0
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
Please confirm that my struct.file is correct.
After initializing sucessfully with RmtKmax=7  100 k points in the
whole BZ, while running SCF I got a ROTDEF error. I am sending the
mixer.error file for your reference.
'ROTDEF' - no symmetry operation found.
'ROTDEF' - for jatom, index 2 4
'ROTDEF' - atomposition of jatom  0.500  0.500  0.500
'ROTDEF' - atomposition of index  0.500  0.750  0.750
Plz help me to pinpoint the problem.
Thanking you,
Saurabh Samanta
Ph.D. student
NIT raipur
India
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--
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Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu 1-847-491-3996
Research is to see what everybody else has seen, and to think what nobody
else has thought
Albert Szent-Gyorgi


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--
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Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pbl...@theochem.tuwien.ac.at
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Re: [Wien] Emission characteristics

[Peter Blaha]

X-ray emission:   xspec

Fluorescence probably not so easily.

Am 25.04.2013 07:27, schrieb Choudhary,Kamal:

Hi  Everyone

Similar to calculation of frequency dielectric function and absorption 
coefficient, is there any way to calculate emission properties of a material 
using WIEN2k?

Best Regards
Kamal Choudhary
University of Florida


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Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pbl...@theochem.tuwien.ac.at
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Re: [Wien] problem in x kram

[Peter Blaha]

something wrong in case.inkram.
Use the defaults.

Am 24.04.2013 19:57, schrieb ben abdallah houda:

Dear users,

I am trying to calculate magneto-optic properties. I performed all the steps in 
the corresponding calculations, but I encountered a problem when running x 
kram. In fact, I
modified the file. inkram adding plasma frequencies calculated by x joint (with 
option 6 and after it changed with option 4 for calculating x kram). Performing 
x Kram, I
found the following message:

xx
zz
xy
   Energy units:  [eV]
   Lorentzian broadening with gamma:   1.000E-002  [eV]
1001  data points
WARNING: Gamma has been redefined to  1.361E-002
   since your E-grid (case.injoint) was too crude
ENERGY INCREMENT:   1.361E-002

forrtl: severe (59): list-directed I/O syntax error, unit 5, file 
/home/houda/WIEN2k/GaMnAsP_ferro/GaMnAsP_ferro.inkram

Image  PCRoutineLineSource
kram   080A2DDD  Unknown   Unknown  Unknown
kram   080A2361  Unknown   Unknown  Unknown
kram   08075682  Unknown   Unknown  Unknown
kram   08050202  Unknown   Unknown  Unknown
kram   0804FE8C  Unknown   Unknown  Unknown
kram 08062EB3  Unknown   Unknown  Unknown
kram   0806197D  Unknown   Unknown  Unknown
kram   0804DBF6  MAIN__177  kram.f
kram   08049F99  Unknown   Unknown  Unknown
libc.so.6  40075C2E  Unknown   Unknown  Unknown
0.002u 0.000s 0:00.10 0.0%0+0k 1576+0io 7pf+0w
error: command   /home/houda/wien2packages/kram kram.def   failed

I have not understood the message. Can anyone help me solve this problem 
knowing that I am in the final stage of my work. Thank you in advance for your 
cooperation.

Dr. Houda Ben Abdallah
Physics Departement, Faculty of Science, Tunis. TUNISIA


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--
-
Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pbl...@theochem.tuwien.ac.at
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