[Wien] nlvdw for SnS2
shamik chakrabarti
shamik15041981 at gmail.com
Mon Feb 3 12:14:58 CET 2020
The error appeared in the screen is
STOP NLVDW END
STOP LAPW0 - Error. LIBXC is not installed
grep: No match.
grep: No match.
grep: No match.
grep: No match.
> stop error
On Mon, 3 Feb 2020 at 14:54, shamik chakrabarti <shamik15041981 at gmail.com>
wrote:
> 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
>>
>
--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
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