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 >> >> _______________________________________________ >> Wien mailing >> listw...@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.bl...@tuwien.ac.at >> WWW: http://www.imc.tuwien.ac.at WIEN2k: http://www.wien2k.at >> ------------------------------------------------------------------------- >> >> _______________________________________________ >> Wien mailing list >> 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 >> > > > -- > 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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