[Wien] SCF doesn't run after initso_lap
hüsnü kara
husnukara34 at gmail.com
Tue Jun 24 13:09:28 CEST 2014
I use version 12.1 of Wien2k. There are some errors in my calculation
file(but inside of error files are empty)
a3.bva a3.in1_so a3.output2dn
a3.scf1up a3.vorbdn_so
dstart.def
a3.clmcordn a3.in1_st a3.output2up
a3.scf2dn a3.vorbup
*dstart.error*
a3.clmcorup a3.in2 a3.outputcdn
a3.scf2up
a3.vorbup_so fort.66
a3.clmdn a3.in2c a3.outputcup
a3.scfcdn
a3.vrespcordn fort.96
a3.clmdn_old a3.in2_ls a3.outputd
a3.scfcup
a3.vrespcorup kgen.def
a3.clmdn_so a3.in2_so a3.outputddn
a3.scfm a3.vrespdn
lapw0.def
a3.clmscdn a3.in2_st a3.outputdup
a3_scf_sp_pbe_exp-vol.clmdn a3.vrespsum
*lapw0.error*
a3.clmscup a3.in2_sy a3.outputkgen
a3_scf_sp_pbe_exp-vol.clmsum a3.vrespup :log
a3.clmsum a3.inc a3.outputm
a3_scf_sp_pbe_exp-vol.clmup a3.vspdn
lstart.def
a3.clmsum_old a3.inc_so a3.outputnn
a3_scf_sp_pbe_exp-vol.scf a3.vspdn_old
mixer.def
a3.clmsum_so a3.inc_st a3.outputs
a3_scf_sp_pbe_exp-vol.struct a3.vspdn_so
*mixer.error*
a3.clmup a3.incup a3.outputsgroup
a3.sigma a3.vspdn_st
new_super.clmdn
a3.clmup_old a3.indm a3.outputsgroup1
a3.struct a3.vsp_st
new_super.clmsum
a3.clmup_so a3.indm_so a3.outputst
a3.struct_ii
a3.vspup new_super.clmup
a3.clmvaldn a3.inm a3.outsymso
a3.struct_interm a3.vspup_old
nn.def
a3.clmvalup a3.inm_restart_st a3.qdmftdn
a3.struct_nn
a3.vspup_so setrmt.bva
a3.corewfdn a3.inm_st a3.qdmftup
a3.struct_sgroup
a3.vtotal setrmt.nnshells
a3.corewfup a3.inorb a3.qtldn
a3.struct_so a3.weighdn
setrmt.outputnn
a3.dayfile a3.inorb_so a3.qtlup
a3.struct_st a3.weightaverdn
setrmt.struct
a3.dmatdn a3.inq a3.r2v
a3.temp a3.weightaverup
setrmt.struct_nn
a3.dmatdn_so a3.inq_st a3.radwfdn
a3.test
a3.weightdn setrmt.struct_setrmt
a3.dmatup a3.inso a3.radwfup
a3.tmp
a3.weightup STDOUT
a3.dmatup_so a3.inst a3.recprlist
a3.tmpden a3.weighup
symmetry.def
a3.dmftsym a3.kgen a3.rhopw
a3.tmpdn
case.dmatdn_dummy symmetso.def
a3.eecedn a3.klist a3.rotlm
a3.tmpup
case.dmat_dummy updstart.def
a3.eeceup a3.ksym a3.rsigma
a3.vcoul
case.dmatup_dummy *updstart.error*
a3.energydn a3.nnshells a3.rsp
a3.vec
dndstart.def uplapw1.def
a3.energyup a3.nshdn a3.rspdn
a3.vnsdn *
dndstart.error *
* uplapw1.error*
a3.grr a3.nshup a3.rsplcoredn
a3.vnsdn_old dnlapw1.def
uplapw2.def
a3.in0 a3.oubwindn a3.rsplcoreup
a3.vnsdn_so dnlapw1.error
* uplapw2.error*
a3.in0abp a3.oubwinup a3.rspup
a3.vnsup
dnlapw2.def uplcore.def
a3.in0_st a3.output0 a3.scf
a3.vnsup_old *dnlapw2.error *
* uplcore.error*
a3.in0_std a3.output1dn a3.scf0
a3.vnsup_so dnlcore.def
a3.in1 a3.output1up a3.scf1dn
a3.vorbdn *dnlcore.error*
These are inside my ":log" file:
*Mon Jun 23 12:30:45 EEST 2014> (x) mixerMon Jun 23 12:30:46 EEST 2014> (x)
lapw0Mon Jun 23 12:30:48 EEST 2014> (x) lapw1 -upMon Jun 23 12:30:52 EEST
2014> (x) lapw1 -dnMon Jun 23 12:30:56 EEST 2014> (x) lapw2 -up Mon Jun 23
12:30:57 EEST 2014> (x) lapw2 -dnMon Jun 23 12:30:58 EEST 2014> (x) lcore
-upMon Jun 23 12:30:58 EEST 2014> (x) lcore -dnMon Jun 23 12:30:59 EEST
2014> (x) mixerMon Jun 23 12:30:59 EEST 2014> (x) lapw0 Mon Jun 23 12:31:01
EEST 2014> (x) lapw1 -upMon Jun 23 12:31:05 EEST 2014> (x) lapw1 -dnMon Jun
23 12:31:09 EEST 2014> (x) lapw2 -upMon Jun 23 12:31:11 EEST 2014> (x)
lapw2 -dnMon Jun 23 12:31:12 EEST 2014> (x) lcore -up Mon Jun 23 12:31:12
EEST 2014> (x) lcore -dnMon Jun 23 12:31:12 EEST 2014> (x) mixerMon Jun 23
12:31:13 EEST 2014> (x) lapw0Mon Jun 23 12:31:15 EEST 2014> (x) lapw1
-upMon Jun 23 12:31:19 EEST 2014> (x) lapw1 -dn Mon Jun 23 12:31:23 EEST
2014> (x) lapw2 -upMon Jun 23 12:31:25 EEST 2014> (x) lapw2 -dnMon Jun 23
12:31:26 EEST 2014> (x) lcore -upMon Jun 23 12:31:26 EEST 2014> (x) lcore
-dnMon Jun 23 12:31:26 EEST 2014> (x) mixer Mon Jun 23 12:31:27 EEST 2014>
(x) lapw0Mon Jun 23 12:31:29 EEST 2014> (x) lapw1 -upMon Jun 23 12:31:33
EEST 2014> (x) lapw1 -dnMon Jun 23 12:31:37 EEST 2014> (x) lapw2 -upMon Jun
23 12:31:38 EEST 2014> (x) lapw2 -dn Mon Jun 23 12:31:40 EEST 2014> (x)
lcore -upMon Jun 23 12:31:40 EEST 2014> (x) lcore -dnMon Jun 23 12:31:40
EEST 2014> (x) mixerMon Jun 23 12:31:40 EEST 2014> (x) lapw0Mon Jun 23
12:31:42 EEST 2014> (x) lapw1 -up Mon Jun 23 12:31:46 EEST 2014> (x) lapw1
-dnMon Jun 23 12:31:50 EEST 2014> (x) lapw2 -upMon Jun 23 12:31:52 EEST
2014> (x) lapw2 -dnMon Jun 23 12:31:53 EEST 2014> (x) lcore -upMon Jun 23
12:31:53 EEST 2014> (x) lcore -dn Mon Jun 23 12:31:53 EEST 2014> (x)
mixerMon Jun 23 12:31:54 EEST 2014> (x) lapw0Mon Jun 23 12:31:56 EEST 2014>
(x) lapw1 -upMon Jun 23 12:32:00 EEST 2014> (x) lapw1 -dnMon Jun 23
12:32:04 EEST 2014> (x) lapw2 -up Mon Jun 23 12:32:05 EEST 2014> (x) lapw2
-dnMon Jun 23 12:32:07 EEST 2014> (x) lcore -upMon Jun 23 12:32:07 EEST
2014> (x) lcore -dnMon Jun 23 12:32:07 EEST 2014> (x) mixerMon Jun 23
12:32:07 EEST 2014> (x) lapw0*
This is my first SCF calculation, it is before "initso_lapw" command. I
tried to write in terminal:
*hkara at hkara-System-Product-Name:~/Calculation/SrTiO3/a3$ runsp_lapw -ec
0.00001 -cc 0.00001 -Nl -i 50 hup: Command not found.ERROR: option -Nl does
not exist!forrtl: severe (174): SIGSEGV, segmentation fault
occurredImage PC Routine Line
Source lapw0 00000000005521B9
Unknown Unknown Unknown lapw0 0000000000550A8E
Unknown Unknown Unknownlapw0 00000000004FAA92
Unknown Unknown Unknownlapw0 00000000004B9508
Unknown Unknown Unknown lapw0 00000000004BD64B
Unknown Unknown Unknownlibpthread.so.0 00007F4889552CB0
Unknown Unknown Unknownlapw0 000000000051D1D7
Unknown Unknown Unknown lapw0 000000000051817B
Unknown Unknown Unknownlapw0 00000000004D620F
Unknown Unknown Unknownlapw0 00000000004D4623
Unknown Unknown Unknown lapw0 000000000045B9C7
MAIN__ 885 lapw0.Flapw0 0000000000403AF6
Unknown Unknown Unknownlibc.so.6 00007F488898C76D
Unknown Unknown Unknown lapw0 00000000004039E9
Unknown Unknown Unknown> stop error*
With regards.
2014-06-23 23:58 GMT+03:00 <tran at theochem.tuwien.ac.at>:
> Hi,
>
> what do you mean by "but it doesn't run"? Did the calculation crash?
> You have to give more details.
>
> F. Tran
>
>
> On Mon, 23 Jun 2014, hüsnü kara wrote:
>
> Dear Wien Users,
>>
>> I did structure optimization and I got regular initialization. I runned
>> the SCF calculation for spin poarized case.(runsp_lapw -ec 0.00001 -cc
>> 0.00001 -Nl -i
>> 50) I saved the results. Then I used initso_lapw command in terminal:
>>
>> 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 a3.inso file (RLOs,...)
>> Check the generated a3.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
>> 0.0u 0.0s 0:00.11 81.8% 0+0k 2224+4208io 8pf+0w
>> A new structure for SO calculations has been created (_so).
>> If you commit it will create new a3.struct, in1(c), in2c, inc,
>> clmsum/up/dn, vspup/dn and vnsup/dn files. (Please SAVE any previous
>> calculations)
>>
>> NOTE: Files for -orb (a3.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 a3.klist is : 1000
>>
>> ---->Please enter Number of k-points in full BZ (default: 1000):
>>
>> NUMBER OF K-POINTS IN WHOLE CELL: (0 allows to specify 3 divisions of G)
>> length of reciprocal lattice vectors: 0.843 0.843 0.843 10.000
>> 10.000 10.000
>> Shift of k-mesh allowed. Do you want to shift: (0=no, 1=shift)
>> 75 k-points generated, ndiv= 10 10
>> 10
>> KGEN ENDS
>> Do you want to rerun kgen ? (y/N)N
>>
>> Spinorbit is now ready to run.
>>
>> And then I runned the SCF calculation(runsp_lapw -so -ec 0.00001 -cc
>> 0.00001 -NI ), but it doesn't run.
>>
>> Please can you help me?
>>
>> With regards,
>>
>>
>>
>>
>>
>>
>>
>> --
>>
>> Hüsnü Kara
>>
>> Doktora Öğrencisi/ PhD Candidate
>> Yıldız Teknik Üniversitesi/ Yildiz Technical University
>> İstanbul / Turkey
>>
>>
>>
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--
Hüsnü Kara
Doktora Öğrencisi/ PhD Candidate
Yıldız Teknik Üniversitesi/ Yildiz Technical University
İstanbul / Turkey
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