Dear Dr. Tran, The problem is solved. Its running fine now.
withy regards, On Tue, 27 Jun 2023 at 13:45, <fabien.t...@vasp.at> wrote: > 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 > >> > >> _______________________________________________ > >> 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 > >> > >> -- > >> > > ----------------------------------------------------------------------- > >> 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 > > _______________________________________________ > > 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 > _______________________________________________ > 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
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