[Wien] slater-exchange-calculation

[tran at theochem.tuwien.ac.at]

This is not VX_S, but VX_SLATER.
Be aware that calculations with the Slater potential
are very expensive.

FT

On Monday 2017-04-10 10:25, Subrata Jana wrote:

>Date: Mon, 10 Apr 2017 10:25:35
>From: Subrata Jana <subrata.jana at niser.ac.in>
>Reply-To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
>To: wien at zeus.theochem.tuwien.ac.at
>Subject: [Wien] slater-exchange-calculation
>
>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
>
>
>