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
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