[Wien] Problem with fold2Bloch in real calculations
Véronique BROUET
veronique.brouet at u-psud.fr
Tue Jan 11 16:22:26 CET 2022
Dear Oleg,
It's not happening with only one case. I've tried it for the very simple
FeSe (attached case), trying to unfold with 2:2:1, but also for Sr2IrO4
or SrIrO3 (the case I'm interested in at the moment, also attached) or
your examples. Everything works fine in complex mode, but not with
another switch.
For example both FeSe and SrIrO3 have inversion symmetry and do not
require complex calculation, but if I run the case in real mode,
fold2Bloch recognizes well it's a real case.vector (it asks for the -r
switch), but cannot process it (segmentation error).
Veronique
Le 11/01/2022 à 15:36, Rubel, Oleg a écrit :
> Dear Véroniqu,
>
> thank you for sharing your experience! It would help to get a sample
> structure file and enough details to recreate the problematic case on
> my end.
>
> Thank you
> Oleg
>
>> On Jan 11, 2022, at 07:35, Véronique BROUET
>> <veronique.brouet at u-psud.fr> wrote:
>>
>> Dear users,
>>
>> I have recently installed the fold2Bloch procedure from Oleg Rubel
>> and it works beautifully for complex calculations. Thanks a lot for
>> this procedure !
>>
>> However, I have a problem when using a real case. I systematically
>> get an error message at the processing of the first k point :
>> "forrtl: severe (174):SIGSEV, segmentation fault occurred".
>>
>> It is not a problem with the case.struct or memory, because if I
>> force the same case in complex mode, it works fine.
>>
>> Also for spin-orbit calculations, I have an error at the processing
>> of the second k point : "allocatable array is already allocated".
>>
>> I have no idea where the error could come from and would appreciate
>> help. I compiled fold2Bloch with ifort.
>>
>> Veronique
>>
>> --
>> ----------------------------------------
>> Véronique Brouet
>> Laboratoire de physique des Solides
>> Université Paris-Sud, Bât 510
>> 91405 Orsay (France)
>> Tel : (+33) (0)1 69 15 53 34
>> Fax : (+33) (0)1 69 15 60 86
>>
>> _______________________________________________
>> Wien mailing list
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>
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--
----------------------------------------
Véronique Brouet
Laboratoire de physique des Solides
Université Paris-Sud, Bât 510
91405 Orsay (France)
Tel : (+33) (0)1 69 15 53 34
Fax : (+33) (0)1 69 15 60 86
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Title
P LATTICE,NONEQUIV.ATOMS: 2 129_P4/nmm
MODE OF CALC=RELA unit=ang
7.133719 7.133719 10.436962 90.000000 90.000000 90.000000
ATOM -1: X=0.75000000 Y=0.25000000 Z=0.00000000
MULT= 2 ISPLIT=-2
-1: X=0.25000000 Y=0.75000000 Z=0.00000000
Fe NPT= 781 R0=0.00005000 RMT= 2.3200 Z: 26.000
LOCAL ROT MATRIX: 0.7071068-0.7071068 0.0000000
0.7071068 0.7071068 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -2: X=0.25000000 Y=0.25000000 Z=0.27000000
MULT= 2 ISPLIT=-2
-2: X=0.75000000 Y=0.75000000 Z=0.73000000
Se NPT= 781 R0=0.00005000 RMT= 2.2000 Z: 34.000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
16 NUMBER OF SYMMETRY OPERATIONS
-1 0 0 0.00000000
0-1 0 0.00000000
0 0-1 0.00000000
1
0-1 0 0.00000000
-1 0 0 0.00000000
0 0-1 0.00000000
2
0 1 0 0.00000000
1 0 0 0.00000000
0 0 1 0.00000000
3
1 0 0 0.00000000
0 1 0 0.00000000
0 0 1 0.00000000
4
-1 0 0 0.50000000
0 1 0 0.00000000
0 0 1 0.00000000
5
-1 0 0 0.50000000
0-1 0 0.50000000
0 0 1 0.00000000
6
0-1 0 0.50000000
-1 0 0 0.50000000
0 0 1 0.00000000
7
0 1 0 0.50000000
-1 0 0 0.00000000
0 0-1 0.00000000
8
0 1 0 0.00000000
-1 0 0 0.50000000
0 0 1 0.00000000
9
0-1 0 0.00000000
1 0 0 0.50000000
0 0-1 0.00000000
10
0-1 0 0.50000000
1 0 0 0.00000000
0 0 1 0.00000000
11
0 1 0 0.50000000
1 0 0 0.50000000
0 0-1 0.00000000
12
-1 0 0 0.00000000
0 1 0 0.50000000
0 0-1 0.00000000
13
1 0 0 0.50000000
0-1 0 0.00000000
0 0-1 0.00000000
14
1 0 0 0.00000000
0-1 0 0.50000000
0 0 1 0.00000000
15
1 0 0 0.50000000
0 1 0 0.50000000
0 0-1 0.00000000
16
-------------- next part --------------
Title
P 462_Pnma
RELA
10.576801 14.913876 10.522226 90.000000 90.000000 90.000000
ATOM -1: X=0.00000000 Y=0.50000000 Z=0.00000000
MULT= 4 ISPLIT= 8
-1: X=0.50000000 Y=0.50000000 Z=0.50000000
-1: X=0.50000000 Y=0.00000000 Z=0.50000000
-1: X=0.00000000 Y=0.00000000 Z=0.00000000
Ir1 NPT= 781 R0=0.00000500 RMT= 1.8800 Z: 77.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -2: X=0.47648261 Y=0.75000000 Z=0.57864640
MULT= 4 ISPLIT= 8
-2: X=0.52351739 Y=0.25000000 Z=0.42135360
-2: X=0.97648261 Y=0.75000000 Z=0.92135360
-2: X=0.02351739 Y=0.25000000 Z=0.07864640
O 1 NPT= 781 R0=0.00010000 RMT= 1.5400 Z: 8.00000
LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
1.0000000 0.0000000 0.0000000
ATOM -3: X=0.29625667 Y=0.53894970 Z=0.20385901
MULT= 8 ISPLIT= 8
-3: X=0.70374333 Y=0.46105030 Z=0.79614099
-3: X=0.79625667 Y=0.53894970 Z=0.29614099
-3: X=0.20374333 Y=0.46105030 Z=0.70385901
-3: X=0.20374333 Y=0.03894970 Z=0.70385901
-3: X=0.79625667 Y=0.96105030 Z=0.29614099
-3: X=0.70374333 Y=0.03894970 Z=0.79614099
-3: X=0.29625667 Y=0.96105030 Z=0.20385901
O 2 NPT= 781 R0=0.00010000 RMT= 1.5400 Z: 8.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -4: X=0.04137621 Y=0.75000000 Z=0.49367091
MULT= 4 ISPLIT= 8
-4: X=0.95862379 Y=0.25000000 Z=0.50632909
-4: X=0.54137621 Y=0.75000000 Z=0.00632909
-4: X=0.45862379 Y=0.25000000 Z=0.99367091
Sr1 NPT= 781 R0=0.00001000 RMT= 2.0700 Z: 38.00000
LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
1.0000000 0.0000000 0.0000000
8 NUMBER OF SYMMETRY OPERATIONS
1 0 0 0.00000000
0 1 0 0.00000000
0 0 1 0.00000000
1
-1 0 0 0.50000000
0-1 0 0.00000000
0 0 1 0.50000000
2
-1 0 0 0.00000000
0 1 0 0.50000000
0 0-1 0.00000000
3
1 0 0 0.50000000
0-1 0 0.50000000
0 0-1 0.50000000
4
-1 0 0 0.00000000
0-1 0 0.00000000
0 0-1 0.00000000
5
1 0 0 0.50000000
0 1 0 0.00000000
0 0-1 0.50000000
6
1 0 0 0.00000000
0-1 0 0.50000000
0 0 1 0.00000000
7
-1 0 0 0.50000000
0 1 0 0.50000000
0 0 1 0.50000000
8
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