[Wien] Mailing-list

[Maxim Rakitin]

I'm seeing all your previous message. It begins by "Dear Wien2k Users 
and Developers," and ends by "I will be thankful for any suggestions. 
Kakhaber Jandieri". Have you attached something? There is a rule that 
your attachments should be no more than 40 KB.

Best regards,
Maxim Rakitin
Postgraduate student
South Ural State University,
76 Lenin av., Chelyabinsk, Russia, 454080
Email: rms85 at mail.ru
Web: http://www.susu.ac.ru


29.04.2010 23:35, Kakhaber Jandieri ?:
> Dear Wien2k Users and Developers,
>
> In the mailing-list I can see only the fragment of my previous letter. It was 
> much longer.
> Could someone explain the reason?
> Excuse me for a simple question but I am novice in Wien2k.
>
> Kakhaber Jandieri
>
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
>

[Wien] Problem with DOS for Fe-Pd system

[Maxim Rakitin]

Dear Prof. Blaha,

Thank you for your explanation. When I use x sgroup during 
initialization, I do have 48 symmetry operations, but all atoms are 
splitted in 8 groups. I need to have all inequivalent atoms, but in this 
case I have only 1 operation. There is the following information in 
case.outputs file:
...
pointgroup is 1 (neg. iatnr!!)
...
** IATNR IN STRUCT_ST CHANGED TO A NEGATIVE NUMBER **

I don't know what this means. Maybe this is the reason of the problem. 
Any thoughts?

Thanks for your help.

Best regards,
Maxim Rakitin
Postgraduate student
South Ural State University,
76 Lenin av., Chelyabinsk, Russia, 454080
Email: rms85 at mail.ru
Web: http://www.susu.ac.ru


28.04.2010 14:34, Peter Blaha ?:
> Your k-mesh is wrong.
> All 4 k-points are "the same" and thus of course the eigenvalues are 
> identical.
> > K=   0.25000   0.25000   0.250001
> > K=   0.25000   0.25000   0.750002
> You have a simple cubic lattice with inversion, rotations and "mirror 
> planes".
> Hence you can subtract (0,0,1) from the second k-point and after 
> mirroring z
> you come to the coordinates of the first k-point.
>
> Make sure you case.struct file is correct and contains the correct 
> symmetry operations, and
> no warnings in case.outputs. You should still have 48 operations! 
> Rerun   x kgen.
> with 24 k-points as input it gives only 1 (shifted) k-point.

[Wien] Problem in density matrix calculation including SO coupling

[Pavel Novak]

after running
runsp_lapw -so
run
x lapwdm -c -so -up

Regards
Pavel Novak
On Thu, 29 Apr 2010, Hojjat Gholizadeh wrote:

> Dear WIEN2k users,
>
> I am trying to calculate the density matrix for a fcc system of
> Fe-75%__Mn-25% (the structure file can be found at the end of the email).
> Both of the following commands run without any problem:
> runsp_lapw   -so
> runsp_lapw   -dm
> but when I combine the two options in a single command as
> runsp_lapw   -so   -dm
> the SCF calculations fail at "lapwdm -up  -so -c".
> The all information I can find in error files is only one line in
> uplapwdm.error: "Error in LAPW2DM".
>
> Does anyone have any idea hove to solve the problem?
>
>
> Best regards,
> Hojjat
>
> 
> FCC___Fe_75__Mn_25
>
> P   LATTICE,NONEQUIV.ATOMS:  2 221
> Pm-3m
>
> RELA
>  6.805849  6.805849  6.805849 90.00 90.00
> 90.00
> ATOM   1: X=0. Y=0. Z=0.
>  MULT= 1  ISPLIT= 2
> Mn1NPT=  781  R0=0.5000 RMT=2.2500   Z:
> 25.0
> 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.
>  MULT= 3  ISPLIT=-2
>  -2: X=0. Y=0.5000 Z=0.5000
>  -2: X=0.5000 Y=0. Z=0.5000
> Fe1NPT=  781  R0=0.5000 RMT=2.2500   Z:
> 26.0
> LOCAL ROT MATRIX:1.000 0.000 0.000
> 0.000 1.000 0.000
> 0.000 0.000 1.000
>  48  NUMBER OF SYMMETRY OPERATIONS
> 1 0 0 0.
> 0 1 0 0.
> 0 0 1 0.
>   1
> -1 0 0 0.
> 0-1 0 0.
> 0 0 1 0.
>   2
> -1 0 0 0.
> 0 1 0 0.
> 0 0-1 0.
>   3
> 1 0 0 0.
> 0-1 0 0.
> 0 0-1 0.
>   4
> 0 0 1 0.
> 1 0 0 0.
> 0 1 0 0.
>   5
> 0 0 1 0.
> -1 0 0 0.
> 0-1 0 0.
>   6
> 0 0-1 0.
> -1 0 0 0.
> 0 1 0 0.
>   7
> 0 0-1 0.
> 1 0 0 0.
> 0-1 0 0.
>   8
> 0 1 0 0.
> 0 0 1 0.
> 1 0 0 0.
>   9
> 0-1 0 0.
> 0 0 1 0.
> -1 0 0 0.
>  10
> 0 1 0 0.
> 0 0-1 0.
> -1 0 0 0.
>  11
> 0-1 0 0.
> 0 0-1 0.
> 1 0 0 0.
>  12
> 0 1 0 0.
> 1 0 0 0.
> 0 0-1 0.
>  13
> 0-1 0 0.
> -1 0 0 0.
> 0 0-1 0.
>  14
> 0 1 0 0.
> -1 0 0 0.
> 0 0 1 0.
>  15
> 0-1 0 0.
> 1 0 0 0.
> 0 0 1 0.
>  16
> 1 0 0 0.
> 0 0 1 0.
> 0-1 0 0.
>  17
> -1 0 0 0.
> 0 0 1 0.
> 0 1 0 0.
>  18
> -1 0 0 0.
> 0 0-1 0.
> 0-1 0 0.
>  19
> 1 0 0 0.
> 0 0-1 0.
> 0 1 0 0.
>  20
> 0 0 1 0.
> 0 1 0 0.
> -1 0 0 0.
>  21
> 0 0 1 0.
> 0-1 0 0.
> 1 0 0 0.
>  22
> 0 0-1 0.
> 0 1 0 0.
> 1 0 0 0.
>  23
> 0 0-1 0.
> 0-1 0 0.
> -1 0 0 0.
>  24
> -1 0 0 0.
> 0-1 0 0.
> 0 0-1 0.
>  25
> 1 0 0 0.
> 0 1 0 0.
> 0 0-1 0.
>  26
> 1 0 0 0.
> 0-1 0 0.
> 0 0 1 0.
>  27
> -1 0 0 0.
> 0 1 0 0.
> 0 0 1 0.
>  28
> 0 0-1 0.
> -1 0 0 0.
> 0-1 0 0.
>  29
> 0 0-1 0.
> 1 0 0 0.
> 0 1 0 0.
>  30
> 0 0 1 0.
> 1 0 0 0.
> 0-1 0 0.
>  31
> 0 0 1 0.
> -1 0 0 0.
> 0 1 0 0.
>  32
> 0-1 0 0.
> 0 0-1 0.
> -1 0 0 0.
>  33
> 0 1 0 0.
> 0 0-1 0.
> 1 0 0 0.
>  34
> 0-1 0 0.
> 0 0 1 0.
> 1 0 0 0.
>  35
> 0 1 0 0.
> 0 0 1 0.
> -1 0 0 0.
>  36
> 0-1 0 0.
> -1 0 0 0.
> 0 0 1 0.
>  37
> 0 1 0 0.
> 1 0 0 0.
> 0 0 1 0.
>  38
> 0-1 0 0.
> 1 0 0 0.
> 0 0-1 0.
>  39
> 0 1 0 0.
> -1 0 0 0.
> 0 0-1 0.
>  40
> -1 0 0 0.
> 0 0-1 0.
> 0 1 0 0.
>  41
> 1 0 0 0.
> 0 0-1 0.
> 0-1 0 0.
>  42
> 1 0 0 0.
> 0 0 1 0.
> 0 1 0 0.
>  43
> -1 0 0 0.
> 0 0 1 0.
> 0-1 0 0.
>  44
> 0 0-1 0.
> 0-1 0 0.
> 1 0 0 0.
>  45
> 0 0-1 0.
> 0 1 0 0.
> -1 0 0 0.
>  46
> 0 0 1 0.
> 0-1 0 0.
> -1 0 0 0.
>  47
> 0 0 1 0.
> 0 1 0 0.
> 1 0 0 0.
>  48
> 
>
>
> --
> Hojj

[Wien] Problem with SCF restart after crash

[Maxim Rakitin]

Dear WIEN2k users,

After crash of calculation due to power down of cluster something 
happened with some of my calculations. For example, I performed 
spin-polarized Fe96H calculation, there were about 20 iterations of the 
SCF-cycle, but after restarting the machine and then the calculation, it 
failed with error in lapw1.

Here is PBS output file:
-
 >   stop error
start: time /home/max/wien2k/lapw2cpara -up -c uplapw2.def
running LAPW2 in parallel mode
machines: node-08-02 node-08-02 node-08-02 node-08-02 node-08-02 
node-08-02 node-08-02 node-08-02
Setting up case Fe96Ht for parallel execution
of LAPW2

calculating QTL's from parallel vectors
  WARNING: EF not accurate, new emin,emax,NE-min,NE-max  0.753072234251915
   0.753072241932260767.9680768.9679
458.864u 32.550s 8:16.09 99.0%  0+0k 0+0io 16pf+0w
start: time /home/max/wien2k/lapw2cpara -dn -c dnlapw2.def
running LAPW2 in parallel mode
machines: node-08-02 node-08-02 node-08-02 node-08-02 node-08-02 
node-08-02 node-08-02 node-08-02
Setting up case Fe96Ht for parallel execution
of LAPW2

Here is PBS error file:
-
LAPW0 END
  LAPW1 END
  LAPW1 END
  LAPW1 END
  LAPW1 END
  LAPW1 END
  LAPW1 END
  LAPW1 END
  LAPW1 END
done.
cat: No match.
  LAPW2 END
forrtl: severe (24): end-of-file during read, unit 30, file 
/panfs/panasas/home/max/calc/Fe96H/Fe96Ht/Fe96Ht.energydn_1
Image  PCRoutineLineSource
lapw2c 008BB06A  Unknown   Unknown  Unknown
lapw2c 008BA26A  Unknown   Unknown  Unknown
lapw2c 00876082  Unknown   Unknown  Unknown
lapw2c 0083D9B5  Unknown   Unknown  Unknown
lapw2c 0083D2A2  Unknown   Unknown  Unknown
lapw2c 00856668  Unknown   Unknown  Unknown
lapw2c 00490F41  fermi_ 43  
fermi_tmp_.F
lapw2c 00514E5C  MAIN__258  
lapw2_tmp_.F
lapw2c 004092A2  Unknown   Unknown  Unknown
libc.so.6  2B6C22956154  Unknown   Unknown  Unknown
lapw2c 004091E9  Unknown   Unknown  Unknown

I tried to find information about it in the UG and FAQ, but couldn't 
find anything. I suppose some files, necessary for WIEN2k, are 
incomplete, but I don't know which ones exactly. What should I check 
first to restart the calculation correctly? Maybe specific options 
should be used in runsp_lapw? I started SCF by the following command: 
runsp_lapw -p -NI -ec 0.0001 -cc 0.001 -i 200.

Could anybody help me please? Thanks in advance.

-- 
Best regards,
Maxim Rakitin
Postgraduate student
South Ural State University,
76 Lenin av., Chelyabinsk, Russia, 454080
Email: rms85 at mail.ru
Web: http://www.susu.ac.ru

[Wien] LCAO vs. LAPW

[Lukasz Plucinski]

Dear Wien2k users,
(I am sending the same email with smaller attachment, because of the 
40kB attachment limit)

I have calculated ferromagnetic FeRh according to the parameters from 
Koenig et al. J. Phys. F 12, 1123 (1982). Its CsCl lattice, with (0,0,0) 
and (a/2, a/2, a/2) positions with 2.985 A lattice constant. I used all 
default WIEN2k settings.

I obtained slightly different band positions, see attached figure. My 
DOS is also slightly different than Koenig et al, and another LCAO 
calculation of Moruzzi et al. PRB 46, 2864 (1992). Shape of the DOS and 
even the y-scale [states/eV] values agree, but there are slight shifts 
in energy, maybe up to 0.5 eV for some parts.

Are differences of this order something expected between LMTO and LAPW ?

I also noticed a recent paper on merging LAPW with LMTO subject: by 
Kotani and Schlifgaarde http://prb.aps.org/abstract/PRB/v81/i12/e125117

Regards,

Lukasz
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[Wien] errors in lapwso

[Bin Shao]

Dear P.Blaha,

Thank you for your reply.

>It tells you, where the problem is.
>Did you initialize so using   initso_lapw   ?

>Do you have a case.in2c file (not just case.in2) ?

>Is the file correct ?

Actually, I initialized so using initso_lapw before doing so calculation.
And I checked the file case.in2c, but there was something different between
case.in2c and case.in2.

-FeAl31.in2-
TOT (TOT,FOR,QTL,EFG,FERMI)
  -9.0 293.0 0.50 0.05EMIN, NE, ESEPERMIN, ESEPER0
TETRA0.000  (GAUSS,ROOT,TEMP,TETRA,ALL  eval)
  0 0  4 0  4 4  6 0  6 4
  0 0  2 0  4 0  4 4  6 0  6 4
  0 0  2 0  4 0  4 4  6 0  6 4
  0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4
 6 6
  0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4
 6 6
  0 0  4 0  4 4  6 0  6 4
 12.00  GMAX
NOFILEFILE/NOFILE  write recprlist
end of
FeAl31.in2-

-FeAl31.in2c
TOT (TOT,FOR,QTL,EFG,FERMI)
  -9.0 293.0 0.50 0.05EMIN, NE, ESEPERMIN, ES
TETRA0.000  (GAUSS,ROOT,TEMP,TETRA,ALL  eval)
--end of
FeAl31.in2c-

Should this two files be the same? Since I noted the error report in dayfile
and output file. And I read the userguider and noticed that in SO
calculation, the LAPW2 is added -c automatically.

---dayfile--
>   lapw2 -c -up -so -p (22:11:58) running LAPW2 in parallel mode
**  LAPW2 crashed!
0.079u 0.205s 0:00.65 41.5% 0+0k 0+0io 16pf+0w
error: command   /home/opt/wien2k/wien2k_09.2/lapw2cpara -up -c -so
uplapw2.def   failed

>   stop error
end of
dayfile---

-FeAl31.o1738---
forrtl: severe (24): end-of-file during read, unit 5, file
/home/bshao/wien2k/FeAl31/FeAl31.in2c
Image  PCRoutineLineSource

lapw2c 00990E8D  Unknown   Unknown  Unknown
lapw2c 0098F995  Unknown   Unknown  Unknown
lapw2c 00930199  Unknown   Unknown  Unknown
lapw2c 008ED0ED  Unknown   Unknown  Unknown
lapw2c 008EC93A  Unknown   Unknown  Unknown
lapw2c 0090EAD9  Unknown   Unknown  Unknown
lapw2c 00489FEF  MAIN__215
 lapw2_tmp_.F
lapw2c 0040C4FC  Unknown   Unknown  Unknown
libc.so.6  003DF541D974  Unknown   Unknown  Unknown
lapw2c 0040C409  Unknown   Unknown  Unknown
cp: cannot stat `.in.tmp': No such file or directory
rm: cannot remove `.in.tmp': No such file or directory
rm: cannot remove `.in.tmp1': No such file or directory

>   stop error
-end--

Best regards,

-- 
Bin Shao
College of Information Technical Science, Nankai University
94 Weijin Rd. Nankai Dist. Tianjin 300071, China
Email: binshao1118 at gmail.com
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[Wien] errors in lapwso

[Peter Blaha]

If the symmetry in a spin-polarized case has not changed, case.in2 and 
case.in2c should be
identical.
But with spin-polarization, it is possible that symmetry changes.

Rerun initso and check carefully.

Bin Shao schrieb:
> Dear P.Blaha,
> 
> Thank you for your reply.
> 
>  >It tells you, where the problem is.
>  >Did you initialize so using   initso_lapw   ?
> 
>  >Do you have a case.in2c file (not just case.in2) ?
> 
>  >Is the file correct ?
> 
> Actually, I initialized so using initso_lapw before doing so 
> calculation. And I checked the file case.in2c, but there was something 
> different between case.in2c and case.in2.
> 
> -FeAl31.in2-
> TOT (TOT,FOR,QTL,EFG,FERMI)
>   -9.0 293.0 0.50 0.05EMIN, NE, ESEPERMIN, ESEPER0
> TETRA0.000  (GAUSS,ROOT,TEMP,TETRA,ALL  eval)
>   0 0  4 0  4 4  6 0  6 4
>   0 0  2 0  4 0  4 4  6 0  6 4
>   0 0  2 0  4 0  4 4  6 0  6 4
>   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2 
>  6 4  6 6
>   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2 
>  6 4  6 6
>   0 0  4 0  4 4  6 0  6 4
>  12.00  GMAX
> NOFILEFILE/NOFILE  write recprlist
> end of 
> FeAl31.in2-
> 
> -FeAl31.in2c
> TOT (TOT,FOR,QTL,EFG,FERMI)
>   -9.0 293.0 0.50 0.05EMIN, NE, ESEPERMIN, ES
> TETRA0.000  (GAUSS,ROOT,TEMP,TETRA,ALL  eval)
> --end of 
> FeAl31.in2c-
> 
> Should this two files be the same? Since I noted the error report in 
> dayfile and output file. And I read the userguider and noticed that in 
> SO calculation, the LAPW2 is added -c automatically.
> 
> ---dayfile--
>  >   lapw2 -c -up -so -p (22:11:58) running LAPW2 in parallel mode
> **  LAPW2 crashed!
> 0.079u 0.205s 0:00.65 41.5% 0+0k 0+0io 16pf+0w
> error: command   /home/opt/wien2k/wien2k_09.2/lapw2cpara -up -c -so 
> uplapw2.def   failed
> 
>  >   stop error
> end of 
> dayfile---
> 
> -FeAl31.o1738---
> forrtl: severe (24): end-of-file during read, unit 5, file 
> /home/bshao/wien2k/FeAl31/FeAl31.in2c
> Image  PCRoutineLine   
>  Source  
> lapw2c 00990E8D  Unknown   Unknown  Unknown
> lapw2c 0098F995  Unknown   Unknown  Unknown
> lapw2c 00930199  Unknown   Unknown  Unknown
> lapw2c 008ED0ED  Unknown   Unknown  Unknown
> lapw2c 008EC93A  Unknown   Unknown  Unknown
> lapw2c 0090EAD9  Unknown   Unknown  Unknown
> lapw2c 00489FEF  MAIN__215 
>  lapw2_tmp_.F
> lapw2c 0040C4FC  Unknown   Unknown  Unknown
> libc.so.6  003DF541D974  Unknown   Unknown  Unknown
> lapw2c 0040C409  Unknown   Unknown  Unknown
> cp: cannot stat `.in.tmp': No such file or directory
> rm: cannot remove `.in.tmp': No such file or directory
> rm: cannot remove `.in.tmp1': No such file or directory
> 
>  >   stop error
> -end--
> 
> Best regards,
> 
> -- 
> Bin Shao
> College of Information Technical Science, Nankai University
> 94 Weijin Rd. Nankai Dist. Tianjin 300071, China
> Email: binshao1118 at gmail.com 
> 
> 
> 
> 
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

-- 

   P.Blaha
--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671 FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/theochem/
--