[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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