[Wien] error in nlvdw

[Peter Blaha]

When clicking in w2web it tells you the command it actually executes at 
the top of the screen.

Is it the same as what you type ?  So this can't make the difference.

You only answered the last sentence of my previous emai (but this twice 
??)l. Please read the complete email.


Am 27.06.2023 um 07:08 schrieb shamik chakrabarti:
> 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
>>
>>         _______________________________________________
>>         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
>
>         -- 
>         -----------------------------------------------------------------------
>         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
>
>
>
> -- 
> 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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> 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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