On 3/30/13, Ghazal Bishal <[email protected]> wrote: > Dear Lyudmila > thanks for your advices , i do initialization and initso and > runsp_lapw - so again , but this error was appeared . in the struct > file before so we have 3 inequvalent atoms but after so we have 4 > inequvalent atoms . i send to you struct and in2c files . > > Thank you very much in advance . >
TOT (TOT,FOR,QTL,EFG,FERMI)
-11.0 43.0 0.50 0.05 EMIN, NE, ESEPERMIN, ESEPER0
TETRA 0.000 (GAUSS,ROOT,TEMP,TETRA,ALL eval)
0 0 4 0 4 4 6 0 6 4
0 0 4 0 4 4 6 0 6 4
0 0 2 0 4 0 4 4 6 0 6 4
12.00 GMAX
NOFILE FILE/NOFILE write recprlist
CaMnO3.struct
Description: Binary data
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