<div dir="ltr"><div><div><div><div>Dear Wien Users,<br><br></div>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:<br>
<br><b>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> </b><br><b>---->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></b></div>And then I runned the SCF calculation(<b>runsp_lapw -so -ec 0.00001 -cc 0.00001 -NI</b>
), but it doesn't run. <br><br></div>Please can you help me?<br><br></div>With regards,<br><div><div><div><div><b><br> <br></b><br><br><br><br clear="all"><div><div><br>-- <br><div dir="ltr"><div><b><font face="georgia,serif"><br>
</font></b></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>
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