Dear Wien2k users, I am using WIEN2k_07.3 (Release 13/8/2007) for doing
GGA+SO calculation on a double perovskite compound A2BB'O6 with P21/n (14
No.) spacegroup. I first did a simple GGA calculation and found correct
moment and DOSes. Then starting with the GGA calculation I started doing
initialization for SO calculation with initso_lapw. I chose (0 0 1)
magnetization direction as I need and then increased emax in case.in1
file and then comes the option:
Do you have a spinpolarized case (and want to run symmetso) ?(y/N)
and I gave y (yes). And then a file opens where I found:
{
LATSYM done
347 SCSO s-o calc. M|| 0.00 0.00
1.00
348 Sr: 16 Atome, Index 1 bis 16
349 Cr: 8 Atome, Index 17 bis 24
350 Sb: 8 Atome, Index 25 bis 32
351 O : 16 Atome, Index 33 bis 48
352 O : 16 Atome, Index 49 bis 64
353 O : 16 Atome, Index 65 bis 80
354 RSTRUCT done
355 number of atoms: 80
356
357 ATOM: -1
358 check whether the operations form a group
359 SYMMETRY OPERATIONS FORM A GROUP ,GROUP MULTIPLICATION TABLE:
360i
361 j
362 no pointgroup found, isym = 0
363 lm:
364 ==
365
366 ATOM: -2
367 Cr G 1 oper. # 2 -1 GM=
368 check whether the operations form a group
369 !! SYMM. OP. DO NOT FORM A GROUP !!
370i 1
371 j
372 10
373 pointgroup is 1 (neg. iatnr!!)
374 axes should be: any
375 z-rotation vector: 0. 0. 1.
376 y-rotation vector: 0. 0. 0.0
377 WARNING: LOCAL ROTATION MATRIX CHANGED
378 LOCAL ROT MATRIX: NEWOLD
3791.000 0.000 0.000 -1.000 0.000
0.000
3800.000 1.000 0.000 0.000-1.000
0.000
3810.000 0.000 1.000 0.000
0.000-1.000
382 lm: 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2
-3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1
5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3
-6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
383 ==}
Then it was asking me : Do you want to use the new structure for SO
calculations ? (y/N)
I did y (yes) and I found:
{
We run KGEN to generate a new kmesh for the SO calculation:
forrtl: severe (24): end-of-file during read, unit 20, file
/home/santu/ACSO/TRY/test/SCSO/SCSO.struct
Image PCRoutineLine
Source
kgen 0045A997 Unknown Unknown Unknown
kgen 00458D5E Unknown Unknown Unknown
kgen 0044D798 Unknown Unknown Unknown
kgen 0042F4B7 Unknown Unknown Unknown
kgen 0042F120 Unknown Unknown Unknown
kgen 004193F3 Unknown Unknown Unknown
kgen 0040375D Unknown Unknown Unknown
kgen 00402E2A Unknown Unknown Unknown
libc.so.6 003C31E1D8B4 Unknown Unknown Unknown
kgen 00402D6A Unknown Unknown Unknown
0.000u 0.001s 0:00.00 0.0%0+0k 0+0io 0pf+0w
error: command /home/santu/bin/kgen kgen.def failed }
Then in case.struct file A and O ions are missing with only 4 atoms B and
B', but it was still showing : 6 4_P2 in the case.struct file
that means 6 atoms should be into the file.
Could any one please tell me what is the actual reason behind it and how
can I solve it. My information may looks ugly but according to the rule of
this forum I have to give you all the information that is why I have tried
to give all informations I faced.
I tried to find the answer from forum's other frequently asked questions
but I did not get it.
So Could any one please give me the reason for this problem. Thanks in
advance.
Santu Baidya
PhD Student
SNBNCBS
Kolkata-700098
--
*The happiest people do not always have the best of all,* * they simply
appreciate what they find on their way!!! SANTU
*
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