[Wien] SCF doesn't run after initso_lap

[hüsnü kara]

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 verylimited. One can improve this by adding
RLOs. Note: you MUST NOT addRLOs for atoms like oxygen,.... therefore the
default is set to NONE---->Add RLO for NONE, ALL, CHOOSE elements? (N/a/c)
: cp-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)Yp-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 andinput 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 manuallyDo 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          10KGEN ENDSDo you want to rerun kgen ? (y/N)NSpinorbit 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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