[Wien] nlvdw for SnS2

Laurence Marks laurence.marks at gmail.com
Mon Feb 3 13:19:11 CET 2020 

It is telling you the problem -- LIBXC is not installed. LIBXC is not part
of Wien2K, it is additional software that you have to install if you want
to use other functional.

You have to install....

_____
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu

On Mon, Feb 3, 2020, 05:15 shamik chakrabarti <shamik15041981 at gmail.com>
wrote:

> 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://urldefense.proofpoint.com/v2/url?u=https-3A__doi.org_10.1103_PhysRevMaterials.3.063602&d=DwMFaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=IBKmpbloCPCPxq7wuUiRnTNj5Oth3lbnNkEJ0oU7inM&s=nSAWh534n_aX_rGlf6czbyTTZ9664Ch9DMA1QpxgPvU&e=>
>>>>> 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
>>>>> <https://urldefense.proofpoint.com/v2/url?u=http-3A__zeus.theochem.tuwien.ac.at_mailman_listinfo_wien&d=DwMFaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=IBKmpbloCPCPxq7wuUiRnTNj5Oth3lbnNkEJ0oU7inM&s=MSWMr7Kmfp28t3nGhbxzyCG-UnKHhzmJ82lZA7KMOSw&e=>
>>>>> SEARCH the MAILING-LIST at:
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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
>>> _______________________________________________
>>> Wien mailing list
>>> Wien at zeus.theochem.tuwien.ac.at
>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
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>>>
>>
>
> --
> 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
>
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