[Wien] error in nlvdw

[shamik chakrabarti]

Dear Dr. Tran,

                  The problem is solved. Its running fine now.

withy regards,

On Tue, 27 Jun 2023 at 13:45, <fabien.tran at vasp.at> wrote:

> 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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> >> 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
> >>
> >> --
> >>
> > -----------------------------------------------------------------------
> >> 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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> >>
> > 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
> _______________________________________________
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>


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