[Wien] nlvdw for SnS2

[shamik chakrabarti]

Dear Dr. Tran,

                      First of all, when I tried to incorporate nlvdw by
editing case.in0 & put XC as *XC_GGA_X_B86_R EC_LDA VC_LDA*, an error
occurred with message Error in LAPW0. Am I doing something wrong?

Second is, After optimization I was not able to incorporate -nlvdw switch.
Yes, the module is working, the only thing is that I was not able to run,
runsp_lapw -nlvdw -.....for DOS calculation

Looking forward to your reply.

with regards,

On Sun, 2 Feb 2020 at 22:00, Tran, Fabien <fabien.tran at tuwien.ac.at> wrote:

> First thing: It is a very bad idea to combine PBEsol with the NL-vdW
> kernel corresponding to type=1 and Zab=-1.887, because the lattice
> constants will be probably clearly too short. Only the NL-vdW kernel rVV10s
> (see Sec. 4.5.14 of the WIEN2k UG) should be combined with PBEsol, but I
> still would not use PBEsol+rVV10s because it is not so good (see
> https://doi.org/10.1103/PhysRevMaterials.3.063602).
> <https://doi.org/10.1103/PhysRevMaterials.3.063602> Better functionals
> like rev-vdW-DF2 or vdW-DF-cx should be used.
>
>
> (1) Since the layers in SnS2 are weakly bound, I would use SCAN+rVV10. How
> to use SCAN+rVV10 is explained in Secs. 4.5.14 and 7.3.2 of the UG: the 1st
> and 2dn lines of case.innlvdw are
>
> 2                     kernel type
>
> 15.7 0.0093   parameters of the kernel
>
>
> (2) What do you mean by "but nothing happens."? is the module nlvdw not
> running at all?
>
>
> ------------------------------
> *From:* Wien <wien-bounces at zeus.theochem.tuwien.ac.at> on behalf of
> shamik chakrabarti <shamik15041981 at gmail.com>
> *Sent:* Sunday, February 2, 2020 3:39 PM
> *To:* A Mailing list for WIEN2k users
> *Subject:* [Wien] nlvdw for SnS2
>
> 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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-- 
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
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