[Wien] nlvdw for SnS2

[shamik chakrabarti]

Dear Wien2k users,

                          I have done structural optimization (volume &
then c/a & then force) with nlvdw without any problem. I have used
Rmt*Kmax=9 and Gmax=25. The case.innlvdw and case.in0 are as follows;

case.innlvdw

1              kernel type
-1.887        parameters of the kernel
25             plane-wave expansion cutoff GMAX
0.3            density cutoff rhoc
T              calculation of the potential (T or F)
10             plane-wave expansion cutoff GMAXpot for the potential

case.in0

TOT  XC_PBESOL     (XC_LDA,XC_PBESOL,XC_WC,XC_MBJ,XC_SCAN)

NR2V      IFFT      (R2V)
   54   54   90    2.00  1 NCON 9  # min IFFT-parameters, enhancement
factor, iprint, NCON n

However, after optimization of lattice parameters & atomic coordinates, I
have tried to simulate energies using SCAN meta-GGA. But in this case I got
confused about proper input parameters as stated below:

(1) What will be the format of case.innlvdw  (*Do we need to use
scan+rVV10? if yes we have to use kernel type 2 but how? how to set b & c
parameter in case.innlvdw?*)

(2)  After setting all the parameters when I tried to run runsp_lapw
-nlvdw....*using commandline in gui I have been directed to run scf window
where I was not able to find the -nlvdw switch and if I start run scf...the
simulation starts with runsp_lapw without -nlvdw switch...? *I have also
tried to set the commands in terminal but nothing happens.

Looking forward to your suggestions eagerly. Thanks in advance

with regards,


-- 
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
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