[Wien] nlvdw for SnS2

[shamik chakrabarti]

No... Just error in lapw 0

On Mon, Feb 3, 2020, 14:53 Tran, Fabien <fabien.tran at tuwien.ac.at> wrote:

> Is there a specific error message (on the screen or in the file
> lapw0.error)?
>
>
> ------------------------------
> *From:* Wien <wien-bounces at zeus.theochem.tuwien.ac.at> on behalf of
> shamik chakrabarti <shamik15041981 at gmail.com>
> *Sent:* Monday, February 3, 2020 6:35 AM
> *To:* A Mailing list for WIEN2k users
> *Subject:* Re: [Wien] nlvdw for SnS2
>
> 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
>>> _______________________________________________
>>> Wien mailing list
>>> Wien at zeus.theochem.tuwien.ac.at
>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>> SEARCH the MAILING-LIST at:
>>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>>>
>>
>>
>> --
>> 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
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20200203/b0af4d42/attachment.html>