[Wien] error in nlvdw

[shamik chakrabarti]

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
>
> _______________________________________________
> Wien mailing listWien at zeus.theochem.tuwien.ac.athttp://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
> -------------------------------------------------------------------------
>
> _______________________________________________
> 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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20230626/ed01beba/attachment.htm>