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
<shamik15041...@gmail.com> wrote:
XC = XC_GGA_X_B86_R EC_LDA VC_LDA
On Mon, 26 Jun 2023 at 22:00, Peter Blaha <peter.bl...@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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--
-----------------------------------------------------------------------
Peter Blaha, Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-158801165300
Email: peter.bl...@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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Wien@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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