<div dir="ltr">I use version 12.1 of Wien2k. There are some errors in my calculation file(but inside of error files are empty)<br><br><div style="text-align:left">a3.bva a3.in1_so a3.output2dn a3.scf1up a3.vorbdn_so dstart.def<br>
a3.clmcordn a3.in1_st a3.output2up a3.scf2dn a3.vorbup <b>dstart.error</b><br>a3.clmcorup a3.in2 a3.outputcdn a3.scf2up a3.vorbup_so fort.66<br>
a3.clmdn a3.in2c a3.outputcup a3.scfcdn a3.vrespcordn fort.96<br>a3.clmdn_old a3.in2_ls a3.outputd a3.scfcup a3.vrespcorup kgen.def<br>
a3.clmdn_so a3.in2_so a3.outputddn a3.scfm a3.vrespdn lapw0.def<br>a3.clmscdn a3.in2_st a3.outputdup a3_scf_sp_pbe_exp-vol.clmdn a3.vrespsum <b>lapw0.error</b><br>
a3.clmscup a3.in2_sy a3.outputkgen a3_scf_sp_pbe_exp-vol.clmsum a3.vrespup :log<br>a3.clmsum a3.inc a3.outputm a3_scf_sp_pbe_exp-vol.clmup a3.vspdn lstart.def<br>
a3.clmsum_old a3.inc_so a3.outputnn a3_scf_sp_pbe_exp-vol.scf a3.vspdn_old mixer.def<br>a3.clmsum_so a3.inc_st a3.outputs a3_scf_sp_pbe_exp-vol.struct a3.vspdn_so <b>mixer.error</b><br>
a3.clmup a3.incup a3.outputsgroup a3.sigma a3.vspdn_st new_super.clmdn<br>a3.clmup_old a3.indm a3.outputsgroup1 a3.struct a3.vsp_st new_super.clmsum<br>
a3.clmup_so a3.indm_so a3.outputst a3.struct_ii a3.vspup new_super.clmup<br>a3.clmvaldn a3.inm a3.outsymso a3.struct_interm a3.vspup_old nn.def<br>
a3.clmvalup a3.inm_restart_st a3.qdmftdn a3.struct_nn a3.vspup_so setrmt.bva<br>a3.corewfdn a3.inm_st a3.qdmftup a3.struct_sgroup a3.vtotal setrmt.nnshells<br>
a3.corewfup a3.inorb a3.qtldn a3.struct_so a3.weighdn setrmt.outputnn<br>a3.dayfile a3.inorb_so a3.qtlup a3.struct_st a3.weightaverdn setrmt.struct<br>
a3.dmatdn a3.inq a3.r2v a3.temp a3.weightaverup setrmt.struct_nn<br>a3.dmatdn_so a3.inq_st a3.radwfdn a3.test a3.weightdn setrmt.struct_setrmt<br>
a3.dmatup a3.inso a3.radwfup a3.tmp a3.weightup STDOUT<br>a3.dmatup_so a3.inst a3.recprlist a3.tmpden a3.weighup symmetry.def<br>
a3.dmftsym a3.kgen a3.rhopw a3.tmpdn case.dmatdn_dummy symmetso.def<br>a3.eecedn a3.klist a3.rotlm a3.tmpup case.dmat_dummy updstart.def<br>
a3.eeceup a3.ksym a3.rsigma a3.vcoul case.dmatup_dummy <b>updstart.error</b><br>a3.energydn a3.nnshells a3.rsp a3.vec dndstart.def uplapw1.def<br>
a3.energyup a3.nshdn a3.rspdn a3.vnsdn <b> dndstart.error </b> <b> uplapw1.error</b><br>a3.grr a3.nshup a3.rsplcoredn a3.vnsdn_old dnlapw1.def uplapw2.def<br>
a3.in0 a3.oubwindn a3.rsplcoreup a3.vnsdn_so dnlapw1.error <b> uplapw2.error</b><br>a3.in0abp a3.oubwinup a3.rspup a3.vnsup dnlapw2.def uplcore.def<br>
a3.in0_st a3.output0 a3.scf a3.vnsup_old <b>dnlapw2.error </b> <b> uplcore.error</b><br>a3.in0_std a3.output1dn a3.scf0 a3.vnsup_so dnlcore.def<br>
a3.in1 a3.output1up a3.scf1dn a3.vorbdn <b>dnlcore.error</b><br><br><br></div><div style="text-align:left">These are inside my ":log" file:<br>
<br><b>Mon Jun 23 12:30:45 EEST 2014> (x) mixer<br>Mon Jun 23 12:30:46 EEST 2014> (x) lapw0<br>Mon Jun 23 12:30:48 EEST 2014> (x) lapw1 -up<br>Mon Jun 23 12:30:52 EEST 2014> (x) lapw1 -dn<br>Mon Jun 23 12:30:56 EEST 2014> (x) lapw2 -up<br>
Mon Jun 23 12:30:57 EEST 2014> (x) lapw2 -dn<br>Mon Jun 23 12:30:58 EEST 2014> (x) lcore -up<br>Mon Jun 23 12:30:58 EEST 2014> (x) lcore -dn<br>Mon Jun 23 12:30:59 EEST 2014> (x) mixer<br>Mon Jun 23 12:30:59 EEST 2014> (x) lapw0<br>
Mon Jun 23 12:31:01 EEST 2014> (x) lapw1 -up<br>Mon Jun 23 12:31:05 EEST 2014> (x) lapw1 -dn<br>Mon Jun 23 12:31:09 EEST 2014> (x) lapw2 -up<br>Mon Jun 23 12:31:11 EEST 2014> (x) lapw2 -dn<br>Mon Jun 23 12:31:12 EEST 2014> (x) lcore -up<br>
Mon Jun 23 12:31:12 EEST 2014> (x) lcore -dn<br>Mon Jun 23 12:31:12 EEST 2014> (x) mixer<br>Mon Jun 23 12:31:13 EEST 2014> (x) lapw0<br>Mon Jun 23 12:31:15 EEST 2014> (x) lapw1 -up<br>Mon Jun 23 12:31:19 EEST 2014> (x) lapw1 -dn<br>
Mon Jun 23 12:31:23 EEST 2014> (x) lapw2 -up<br>Mon Jun 23 12:31:25 EEST 2014> (x) lapw2 -dn<br>Mon Jun 23 12:31:26 EEST 2014> (x) lcore -up<br>Mon Jun 23 12:31:26 EEST 2014> (x) lcore -dn<br>Mon Jun 23 12:31:26 EEST 2014> (x) mixer<br>
Mon Jun 23 12:31:27 EEST 2014> (x) lapw0<br>Mon Jun 23 12:31:29 EEST 2014> (x) lapw1 -up<br>Mon Jun 23 12:31:33 EEST 2014> (x) lapw1 -dn<br>Mon Jun 23 12:31:37 EEST 2014> (x) lapw2 -up<br>Mon Jun 23 12:31:38 EEST 2014> (x) lapw2 -dn<br>
Mon Jun 23 12:31:40 EEST 2014> (x) lcore -up<br>Mon Jun 23 12:31:40 EEST 2014> (x) lcore -dn<br>Mon Jun 23 12:31:40 EEST 2014> (x) mixer<br>Mon Jun 23 12:31:40 EEST 2014> (x) lapw0<br>Mon Jun 23 12:31:42 EEST 2014> (x) lapw1 -up<br>
Mon Jun 23 12:31:46 EEST 2014> (x) lapw1 -dn<br>Mon Jun 23 12:31:50 EEST 2014> (x) lapw2 -up<br>Mon Jun 23 12:31:52 EEST 2014> (x) lapw2 -dn<br>Mon Jun 23 12:31:53 EEST 2014> (x) lcore -up<br>Mon Jun 23 12:31:53 EEST 2014> (x) lcore -dn<br>
Mon Jun 23 12:31:53 EEST 2014> (x) mixer<br>Mon Jun 23 12:31:54 EEST 2014> (x) lapw0<br>Mon Jun 23 12:31:56 EEST 2014> (x) lapw1 -up<br>Mon Jun 23 12:32:00 EEST 2014> (x) lapw1 -dn<br>Mon Jun 23 12:32:04 EEST 2014> (x) lapw2 -up<br>
Mon Jun 23 12:32:05 EEST 2014> (x) lapw2 -dn<br>Mon Jun 23 12:32:07 EEST 2014> (x) lcore -up<br>Mon Jun 23 12:32:07 EEST 2014> (x) lcore -dn<br>Mon Jun 23 12:32:07 EEST 2014> (x) mixer<br>Mon Jun 23 12:32:07 EEST 2014> (x) lapw0</b><br>
<br></div><div style="text-align:left">This is my first SCF calculation, it is before "initso_lapw" command. I tried to write in terminal:<br></div><div style="text-align:left"><br><b>hkara@hkara-System-Product-Name:~/Calculation/SrTiO3/a3$ runsp_lapw -ec 0.00001 -cc 0.00001 -Nl -i 50<br>
hup: Command not found.<br>ERROR: option -Nl does not exist!<br>forrtl: severe (174): SIGSEGV, segmentation fault occurred<br>Image PC Routine Line Source <br>lapw0 00000000005521B9 Unknown Unknown Unknown<br>
lapw0 0000000000550A8E Unknown Unknown Unknown<br>lapw0 00000000004FAA92 Unknown Unknown Unknown<br>lapw0 00000000004B9508 Unknown Unknown Unknown<br>
lapw0 00000000004BD64B Unknown Unknown Unknown<br>libpthread.so.0 00007F4889552CB0 Unknown Unknown Unknown<br>lapw0 000000000051D1D7 Unknown Unknown Unknown<br>
lapw0 000000000051817B Unknown Unknown Unknown<br>lapw0 00000000004D620F Unknown Unknown Unknown<br>lapw0 00000000004D4623 Unknown Unknown Unknown<br>
lapw0 000000000045B9C7 MAIN__ 885 lapw0.F<br>lapw0 0000000000403AF6 Unknown Unknown Unknown<br>libc.so.6 00007F488898C76D Unknown Unknown Unknown<br>
lapw0 00000000004039E9 Unknown Unknown Unknown<br><br>> stop error<br></b><br><br><br></div><div style="text-align:left">With regards.</div></div><div class="gmail_extra"><br><br><div class="gmail_quote">
2014-06-23 23:58 GMT+03:00 <span dir="ltr"><<a href="mailto:tran@theochem.tuwien.ac.at" target="_blank">tran@theochem.tuwien.ac.at</a>></span>:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
Hi,<br>
<br>
what do you mean by "but it doesn't run"? Did the calculation crash?<br>
You have to give more details.<br>
<br>
F. Tran<div class="HOEnZb"><div class="h5"><br>
<br>
On Mon, 23 Jun 2014, hüsnü kara wrote:<br>
<br>
<blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;padding-left:1ex;border-left-color:rgb(204,204,204);border-left-width:1px;border-left-style:solid">
Dear Wien Users,<br>
<br>
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<br>
50) I saved the results. Then I used initso_lapw command in terminal:<br>
<br>
For large spin orbit effects it might be necessary to include many more<br>
eigenstates from lapw1 by increasing EMAX in case.in1(c).<br>
<br>
---->Please enter EMAX(default 5.0 Ryd):<br>
<br>
The radial basis set for heavy atoms with p-semicore states is very<br>
limited. One can improve this by adding RLOs. Note: you MUST NOT add<br>
RLOs for atoms like oxygen,.... therefore the default is set to NONE<br>
---->Add RLO for NONE, ALL, CHOOSE elements? (N/a/c) : c<br>
p-Energy parameters for Sr atom is :<br>
1 -1.35 0.002 CONT 1<br>
1 0.30 0.000 CONT 1<br>
<br>
Would you like to add RLO? (Y/n)Y<br>
p-Energy parameters for Ti atom is :<br>
1 -2.58 0.002 CONT 1<br>
1 0.30 0.000 CONT 1<br>
<br>
Would you like to add RLO? (Y/n)Y<br>
Check the generated a3.inso file (RLOs,...)<br>
Check the generated a3.in1 file (Emax at the bottom of the file)<br>
<br>
In spinpolarized case SO may reduce symmetry.<br>
<br>
The program symmetso dedects the proper symmetry and creates new struct and<br>
input files. (Note, equivalent atoms could become inequivalent in some cases).<br>
<br>
Do you have a spinpolarized case (and want to run symmetso) ? (y/N)y<br>
90.0000000000000 90.0000000000000 1.57079632679490 T<br>
1.00000000000000 0.000000000000000E+000 0.000000000000000E+000<br>
6.123233995736766E-017 1.00000000000000 0.000000000000000E+000<br>
6.123233995736766E-017 6.123233995736766E-017 1.00000000000000 <br>
0.0u 0.0s 0:00.11 81.8% 0+0k 2224+4208io 8pf+0w<br>
A new structure for SO calculations has been created (_so).<br>
If you commit it will create new a3.struct, in1(c), in2c, inc,<br>
clmsum/up/dn, vspup/dn and vnsup/dn files. (Please SAVE any previous<br>
calculations)<br>
<br>
NOTE: Files for -orb (a3.indm(c),inorb,dmatup/dn) must be adapted manually<br>
Do you want to use the new structure for SO calculations ? (y/N)y<br>
<br>
We run KGEN to generate a new kmesh for the SO calculation:<br>
<br>
Number of Kpoint in a3.klist is : 1000<br>
<br>
---->Please enter Number of k-points in full BZ (default: 1000):<br>
<br>
NUMBER OF K-POINTS IN WHOLE CELL: (0 allows to specify 3 divisions of G)<br>
length of reciprocal lattice vectors: 0.843 0.843 0.843 10.000 10.000 10.000<br>
Shift of k-mesh allowed. Do you want to shift: (0=no, 1=shift)<br>
75 k-points generated, ndiv= 10 10 10<br>
KGEN ENDS<br>
Do you want to rerun kgen ? (y/N)N<br>
<br>
Spinorbit is now ready to run.<br>
<br>
And then I runned the SCF calculation(runsp_lapw -so -ec 0.00001 -cc 0.00001 -NI ), but it doesn't run.<br>
<br>
Please can you help me?<br>
<br>
With regards,<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
--<br>
<br>
Hüsnü Kara<br>
<br>
Doktora Öğrencisi/ PhD Candidate<br>
Yıldız Teknik Üniversitesi/ Yildiz Technical University<br>
İstanbul / Turkey<br>
<br>
<br>
</blockquote>
</div></div><br>_______________________________________________<br>
Wien mailing list<br>
<a href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a><br>
<a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>
SEARCH the MAILING-LIST at: <a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" target="_blank">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a><br>
<br></blockquote></div><br><br clear="all"><br>-- <br><div dir="ltr"><div><strong><font face="georgia,serif"><br></font></strong></div><div>Hüsnü Kara</div><div><br></div><div>Doktora Öğrencisi/ PhD Candidate</div><div>Yıldız Teknik Üniversitesi/ Yildiz Technical University</div>
<div>İstanbul / Turkey</div><div><br></div></div>
</div>