[Wien] symmetso.def error
hüsnü kara
husnukara34 at gmail.com
Wed Aug 27 08:07:08 CEST 2014
Dear Blaha,
I don't know in detailed why I am running SrTiO3 spin-polarized but my
supervisor wants. I did't check the resulting magnetic moment of my non-so
calculation .
Best regards,
2014-08-27 8:43 GMT+03:00 Peter Blaha <pblaha at theochem.tuwien.ac.at>:
> Do you know why you are running SrTiO3 spin-polarized ??
>
> Did you check the resulting magnetic moment of your non-so calculation ??
>
> Am 26.08.2014 16:03, schrieb hüsnü kara:
>
>> 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
>> Unknown
>> symmetso 000000000040F8B9 clmchange_ 39
>> clmchange.f
>> symmetso 00000000004225E3 symso_ 410
>> symso.f
>> symmetso 0000000000403C57 MAIN__ 76
>> symmetso.f
>> symmetso 00000000004034A6 Unknown Unknown
>> Unknown
>> libc.so.6 00007FDB183FE78D Unknown Unknown
>> Unknown
>> symmetso 0000000000403399 Unknown Unknown
>> Unknown
>> 0.0u 0.0s 0:00.00 0.0% 0+0k 0+176io 0pf+0w
>> error: 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
>>
>>
>>
>>
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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: pblaha at theochem.tuwien.ac.at
> -----------------------------------------
>
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--
Hüsnü Kara
Doktora Öğrencisi/ PhD Candidate
Yıldız Teknik Üniversitesi/ Yildiz Technical University
İstanbul / Turkey
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