[Wien] slater-exchange-calculation
Subrata Jana
subrata.jana at niser.ac.in
Mon Apr 10 10:25:35 CEST 2017
Dear wien2k users,
I am doing calculation using slater potential. After initialization using
PBE i snanged case.in0
accordingly
TOT EX_NONE EC_NONE VX_S VC_NONE
(XC_LDA,XC_PBESOL,XC_WC,XC_MBJ,XC_REVTPSS)
NR2V IFFT (R2V)
40 40 40 2.00 1 min IFFT-parameters, enhancement factor, iprint
But it shows error during SCF calculation. Please help me to get rid of
this problem.
With Regards,
Subrata Jana
NISER, INDIA
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