[Wien] error in nlvdw

[fabien.tran at vasp.at]

You have to delete case.inm_vresp and case.vresp*. These files are not 
used for the functional that you have chosen and may perturb lapw0.

On 27.06.2023 07:08, shamik chakrabarti wrote:
> Dear Prof. Blaha,
> 
> I have used XC as XC_GGA_X_B86_R EC_LDA VC_LDA in case.in0. When I am
> running from w2web by keeping the switch nlvdw on, its running while
> when I tried to run from terminal by using the command "runsp_lapw
> -nlvdw -fc 1.0 -ec 0.0001 -cc 0.0001 -min" its showing the above
> mentioned  error. Please suggest me the needful. .
> 
> with regards,
> 
> On Mon, 26 Jun 2023 at 22:29, shamik chakrabarti
> <shamik15041981 at gmail.com> wrote:
> 
>> XC = XC_GGA_X_B86_R EC_LDA VC_LDA
>> 
>> On Mon, 26 Jun 2023 at 22:00, Peter Blaha <peter.blaha at tuwien.ac.at>
>> wrote:
>> 
>> Why do you have case.vrespup/dn/sum  ??
>> 
>> Do you have a case.inm_vresp file ? This is not recommended anymore.
>> 
>> 
>> What is your XC in case.in0 ?
>> 
>> Am 26.06.2023 um 18:04 schrieb shamik chakrabarti:
>> 
>> Dear Wien2k users,
>> 
>> I have tried to optimize structural
>> coordinates of a layered structure by using the command in the
>> terminal runsp_lapw -nlvdw -fc 1.0 -ec 0.0001 -cc 0.0001 -min.
>> However an error appear in the first cycle;
>> 
>> changing nlvdw.in2
>> changing nlvdw.in2_ls
>> changing nlvdw.in2_st
>> changing nlvdw.in2_sy
>> STOP  NLVDW END
>> At line 809 of file lapw0.F (unit = 29, file = 'nlvdw.vrespup')
>> Fortran runtime error: End of file
>> 
>> Error termination. Backtrace:
>> #0  0x14d488623ad0 in ???
>> #1  0x14d488624649 in ???
>> #2  0x14d48862527f in ???
>> #3  0x14d4888784ab in ???
>> #4  0x14d4888796f4 in ???
>> #5  0x14d488879bac in ???
>> #6  0x14d48887bc27 in ???
>> #7  0x55604a62a19b in ???
>> #8  0x55604a5c806e in ???
>> #9  0x14d488229d8f in __libc_start_call_main
>> at ../sysdeps/nptl/libc_start_call_main.h:58
>> #10  0x14d488229e3f in __libc_start_main_impl
>> at ../csu/libc-start.c:392
>> #11  0x55604a5c80f4 in ???
>> #12  0xffffffffffffffff in ???
>> grep: No match.
>> grep: No match.
>> grep: No match.
>> grep: No match.
>> grep: No match.
>> grep: No match.
>> grep: No match.
>> grep: No match.
>> grep: No match.
>> grep: No match.
>> grep: No match.
>> 
>>> stop error
>> 
>> Looking for your suggestions.
>> 
>> with regards,
>> --
>> 
>> Dr. Shamik Chakrabarti
>> Research Fellow
>> Department of Physics
>> Indian Institute of Technology Patna
>> Bihta-801103
>> Patna
>> Bihar, India
>> 
>> _______________________________________________
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>> 
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>> 
>> --
>> 
> -----------------------------------------------------------------------
>> Peter Blaha,  Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
>> Phone: +43-158801165300
>> Email: peter.blaha at tuwien.ac.at
>> WWW:   http://www.imc.tuwien.ac.at      WIEN2k: http://www.wien2k.at
>> 
> -------------------------------------------------------------------------
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>> 
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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
> SEARCH the MAILING-LIST at:
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