[Wien] nlvdw for SnS2

[shamik chakrabarti]

Dear Dr. Tran & wien2k users,

                                          The second problem is solved. I
am now able to incorporate -nlvdw switch from terminal. However, the first
is still remaining.  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.

Looking forward to your reply eagerly..

with regards,



On Sun, 2 Feb 2020 at 23:01, shamik chakrabarti <shamik15041981 at gmail.com>
wrote:

> 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
>


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