[Wien] error in nlvdw

[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 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
>> -------------------------------------------------------------------------
>>
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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
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