[Wien] symmetso.def error
Peter Blaha
pblaha at theochem.tuwien.ac.at
Wed Aug 27 07:43:34 CEST 2014
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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