[Wien] symmetso.def error
hüsnü kara
husnukara34 at gmail.com
Wed Aug 27 09:53:07 CEST 2014
*Dear Wien Users,*
*I corrected my mistake initso_lapw:*
hkara at hkara-System-Product-Name:~/Calculation/SrTiO3/so2$ initso_lapw
The file so2.in2c has been generated automatically
---->Please select the direction of the moment ( h k l )
(For R-lattice in R coordinates)(default 0 0 1):
atom 1 is Sr
atom 2 is Ti
atom 3 is O
Select atom-numbers (1,2,3) or "ranges of atoms" (1-3,9-12) (without
blanks)
for which you would NOT like to add SO interaction
(default none, just press "enter" ): 3
For large spin orbit effects it might be necessary to include many more
eigenstates from lapw1 by increasing EMAX in case.in1(c).
---->Please enter EMAX(default 5.0 Ryd):
The radial basis set for heavy atoms with p-semicore states is very
limited. One can improve this by adding RLOs. Note: you MUST NOT add
RLOs for atoms like oxygen,.... therefore the default is set to NONE
---->Add RLO for NONE, ALL, CHOOSE elements? (N/a/c) : c
p-Energy parameters for Sr atom is :
1 -1.35 0.002 CONT 1
1 0.30 0.000 CONT 1
Would you like to add RLO? (Y/n)y
p-Energy parameters for Ti atom is :
1 -2.58 0.002 CONT 1
1 0.30 0.000 CONT 1
Would you like to add RLO? (Y/n)y
Check the generated so2.inso file (RLOs,...)
Check the generated so2.in1 file (Emax at the bottom of the file)
In spinpolarized case SO may reduce symmetry.
The program symmetso dedects the proper symmetry and creates new struct and
input files. (Note, equivalent atoms could become inequivalent in some
cases).
Do you have a spinpolarized case (and want to run symmetso) ? (y/N)y
90.0000000000000 90.0000000000000 1.57079632679490 T
1.00000000000000 0.000000000000000E+000 0.000000000000000E+000
6.123233995736766E-017 1.00000000000000 0.000000000000000E+000
6.123233995736766E-017 6.123233995736766E-017 1.00000000000000
0.1u 0.0s 0:00.30 70.0% 0+0k 6048+7800io 8pf+0w
A new structure for SO calculations has been created (_so).
If you commit it will create new so2.struct, in1(c), in2c, inc,
clmsum/up/dn, vspup/dn and vnsup/dn files. (Please SAVE any previous
calculations)
NOTE: Files for -orb (so2.indm(c),inorb,dmatup/dn) must be adapted manually
Do you want to use the new structure for SO calculations ? (y/N)y
We run KGEN to generate a new kmesh for the SO calculation:
Number of Kpoint in so2.klist is : 0
---->Please enter Number of k-points in full BZ (default: 0): 8000
NUMBER OF K-POINTS IN WHOLE CELL: (0 allows to specify 3 divisions of G)
length of reciprocal lattice vectors: 0.851 0.851 0.851 20.000
20.000 20.000
Shift of k-mesh allowed. Do you want to shift: (0=no, 1=shift)
550 k-points generated, ndiv= 20 20 20
KGEN ENDS
Do you want to rerun kgen ? (y/N)n
Spinorbit is now ready to run.
*After this step, I ran SCF and I got this error again:*
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image PC Routine Line
Source
lapw0 00000000005521B9 Unknown Unknown Unknown
lapw0 0000000000550A8E Unknown Unknown Unknown
lapw0 00000000004FAA92 Unknown Unknown Unknown
lapw0 00000000004B9508 Unknown Unknown Unknown
lapw0 00000000004BD64B Unknown Unknown Unknown
libpthread.so.0 00007F2CD36A4CB0 Unknown Unknown Unknown
lapw0 000000000051D1D7 Unknown Unknown Unknown
lapw0 000000000051817B Unknown Unknown Unknown
lapw0 00000000004D620F Unknown Unknown Unknown
lapw0 00000000004D4623 Unknown Unknown Unknown
lapw0 000000000045B9C7 MAIN__ 885 lapw0.F
lapw0 0000000000403AF6 Unknown Unknown Unknown
libc.so.6 00007F2CD2ADE78D Unknown Unknown Unknown
lapw0 00000000004039E9 Unknown Unknown Unknown
> stop error
*I know that this error is about version 12.1 of wien2k. *
2014-08-27 9:03 GMT+03:00 hüsnü kara <husnukara34 at gmail.com>:
> Dear Kevin,
>
> Thank you,
>
> Best regards,
>
>
> 2014-08-26 21:24 GMT+03:00 Kevin Jorissen <kevinjorissenpdx at gmail.com>:
>
> (Note that something already goes wrong with the line "@: Expression
>> Syntax." which you didn't highlight)
>>
>>
>> On Tue, Aug 26, 2014 at 7:03 AM, hüsnü kara <husnukara34 at gmail.com>
>> wrote:
>>
>>> Dear Wien Users,
>>>
>>> I have a problem in my initso_lapw procedure for spin polarized
>>> calculation. Could you tell me where my mistake is.
>>>
>>>
>>> hkara at hkara-System-Product-Name:~/Calculation/SrTiO3/sp/so$ initso_lapw
>>>
>>> The file so.in2c has been generated automatically
>>>
>>> ---->Please select the direction of the moment ( h k l )
>>> (For R-lattice in R coordinates)(default 0 0 1):
>>> atom 1 is Sr
>>> atom 2 is Ti
>>> atom 3 is O
>>> atom 4 is O
>>>
>>> Select atom-numbers (1,2,3) or "ranges of atoms" (1-3,9-12) (without
>>> blanks)
>>> for which you would NOT like to add SO interaction
>>> (default none, just press "enter" ): 3
>>>
>>>
>>>
>>> For large spin orbit effects it might be necessary to include many more
>>> eigenstates from lapw1 by increasing EMAX in case.in1(c).
>>>
>>> ---->Please enter EMAX(default 5.0 Ryd): 7.0
>>>
>>> The radial basis set for heavy atoms with p-semicore states is very
>>> limited. One can improve this by adding RLOs. Note: you MUST NOT add
>>> RLOs for atoms like oxygen,.... therefore the default is set to NONE
>>> ---->Add RLO for NONE, ALL, CHOOSE elements? (N/a/c) : c
>>> p-Energy parameters for Sr atom is :
>>> 1 -1.35 0.002 CONT 1
>>> 1 0.30 0.000 CONT 1
>>>
>>> Would you like to add RLO? (Y/n)y
>>> p-Energy parameters for Ti atom is :
>>> 1 -2.58 0.002 CONT 1
>>> 1 0.30 0.000 CONT 1
>>>
>>> Would you like to add RLO? (Y/n)y
>>> @: Expression Syntax.
>>>
>>> In spinpolarized case SO may reduce symmetry.
>>>
>>> The program symmetso dedects the proper symmetry and creates new struct
>>> and
>>> input files. (Note, equivalent atoms could become inequivalent in some
>>> cases).
>>>
>>> Do you have a spinpolarized case (and want to run symmetso) ? (y/N)y
>>> 90.0000000000000 90.0000000000000 1.57079632679490
>>> T
>>> 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000
>>> 6.123233995736766E-017 1.00000000000000 0.000000000000000E+000
>>> 6.123233995736766E-017 6.123233995736766E-017 1.00000000000000
>>> f
>>>
>>>
>>>
>>>
>>>
>>>
>>>
>>>
>>>
>>> *orrtl: severe (24): end-of-file during read, unit 25, file
>>> /home/hkara/Calculation/SrTiO3/sp/so/so.vspdn Image
>>> PC Routine Line Source
>>> symmetso 000000000043C8B5 Unknown Unknown
>>> Unknownsymmetso 000000000040F8B9 clmchange_ 39
>>> clmchange.f symmetso 00000000004225E3 symso_
>>> 410 symso.fsymmetso 0000000000403C57 MAIN__
>>> 76 symmetso.fsymmetso 00000000004034A6 Unknown
>>> Unknown Unknown libc.so.6 00007FDB183FE78D Unknown
>>> Unknown Unknownsymmetso 0000000000403399 Unknown
>>> Unknown Unknown0.0u 0.0s 0:00.00 0.0% 0+0k 0+176io 0pf+0werror: command
>>> /home/hkara/WIEN2k_12/symmetso symmetso.def failed*
>>>
>>> A new structure for SO calculations has been created (_so).
>>> If you commit it will create new so.struct, in1(c), in2c, inc,
>>> clmsum/up/dn, vspup/dn and vnsup/dn files. (Please SAVE any previous
>>> calculations)
>>>
>>> NOTE: Files for -orb (so.indm(c),inorb,dmatup/dn) must be adapted
>>> manually
>>> Do you want to use the new structure for SO calculations ? (y/N)
>>>
>>> My symmetso is below:
>>>
>>> 5,'so.inso', 'old', 'formatted',0
>>> 6,'so.outsymso','unknown','formatted',0
>>> 25,'so.vspdn', 'unknown', 'formatted',0
>>> 45,'so.vspdn_so', 'unknown', 'formatted',0
>>> 26,'so.vspup', 'unknown', 'formatted',0
>>> 46,'so.vspup_so', 'unknown', 'formatted',0
>>> 27,'so.vnsdn', 'unknown', 'formatted',0
>>> 47,'so.vnsdn_so', 'unknown', 'formatted',0
>>> 28,'so.vnsup', 'unknown', 'formatted',0
>>> 48,'so.vnsup_so', 'unknown', 'formatted',0
>>> 20,'so.struct_interm', 'unknown', 'formatted',0
>>> 21,'so.struct_so', 'unknown', 'formatted',0
>>> 22,'so.struct' 'old', 'formatted',0
>>> 23,'so.ksym', 'unknown', 'formatted',0
>>> 24,'so.temp', 'unknown', 'formatted',0
>>> 29,'so.in1', 'unknown', 'formatted',0
>>> 49,'so.in1_so', 'unknown', 'formatted',0
>>> 30,'so.inc', 'unknown', 'formatted',0
>>> 50,'so.inc_so', 'unknown', 'formatted',0
>>> 31,'so.inorb', 'unknown', 'formatted',0
>>> 51,'so.inorb_so', 'unknown', 'formatted',0
>>> 32,'so.vorbdn', 'unknown', 'formatted',0
>>> 52,'so.vorbdn_so', 'unknown', 'formatted',0
>>> 33,'so.vorbup', 'unknown', 'formatted',0
>>> 53,'so.vorbup_so', 'unknown', 'formatted',0
>>> 34,'so.in2', 'unknown', 'formatted',0
>>> 54,'so.in2_so', 'unknown', 'formatted',0
>>> 35,'so.clmsum', 'unknown', 'formatted',0
>>> 55,'so.clmsum_so', 'unknown', 'formatted',0
>>> 36,'so.clmup', 'unknown', 'formatted',0
>>> 56,'so.clmup_so', 'unknown', 'formatted',0
>>> 37,'so.clmdn', 'unknown', 'formatted',0
>>> 57,'so.clmdn_so', 'unknown', 'formatted',0
>>> 38,'so.indm', 'unknown', 'formatted',0
>>> 58,'so.indm_so', 'unknown', 'formatted',0
>>> 42,'so.dmatup', 'unknown', 'formatted',0
>>> 62,'so.dmatup_so', 'unknown', 'formatted',0
>>> 43,'so.dmatdn', 'unknown', 'formatted',0
>>> 63,'so.dmatdn_so', 'unknown', 'formatted',0
>>>
>>> Best regards,
>>>
>>>
>>> --
>>>
>>> Hüsnü Kara
>>>
>>>
>>>
>>> _______________________________________________
>>> Wien mailing list
>>> Wien at 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 mailing list
>> Wien at 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
>>
>>
>
>
> --
>
> Hüsnü Kara
>
> Doktora Öğrencisi/ PhD Candidate
> Yıldız Teknik Üniversitesi/ Yildiz Technical University
> İstanbul / Turkey
>
>
--
Hüsnü Kara
Doktora Öğrencisi/ PhD Candidate
Yıldız Teknik Üniversitesi/ Yildiz Technical University
İstanbul / Turkey
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