[Wien] (no subject)
Dear Wien2k users I want to optimize the the tetragonal structure of SnO2 with space group 136_P42/mnm, the error of OPT_vol_-5.0 Stop error will occure at the start, please help me, What should i do to overcome this error Thanks and and regards qasim *Mr.Qasim Mahmood* *Ph.D Schollar, PU,Lahore,Pakistan* ___ 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] (no subject)
Dear Wien2k Users, I am working on alloys under pressure study during run SCF following error occur. what should I do? FORTRAN STOP FERMI - Error (standard_in) 1: syntax error (standard_in) 1: syntax error (standard_in) 1: syntax error (standard_in) 1: syntax error (standard_in) 1: syntax error (standard_in) 1: syntax error (standard_in) 1: syntax error (standard_in) 1: syntax error stop error *Mr.Qasim Mahmood* *Ph.D Schollar, PU,Lahore,Pakistan* ___ 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] Convergence problem
Dear F. Tran and P. Bala I am using charge criteria (runsp_lapw -cc 0.1 -in1new 2 -i 200). The Wien2k 11 version I am using. So please any idea? we are doing calculations of transition metal doped aloys. Thank you *Mr.Qasim Mahmood* *Ph.D Schollar, PU,Lahore,Pakistan* ___ 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] SCF Convergence with mBJ
Dear User Could you please let me know what changes we can make to converge our calculations with mBJ ( at50% doping). I have done almost all the steps that i know, like to change mixing factor, switch to MSRI from PRATT within 6 to 10 cycles, use dense k-mesh etc. My system is a magnetic ternary alloy where the magnetic ion is Co. With many thanks and true regards *Mr.Qasim Mahmood* *Ph.D Schollar, PU,Lahore,Pakistan* ___ 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] Problem while calculating DOS
Dear All I am using wien2k 11 version on ubunto 12.04 32 bit. When I calculate electron density, DOS and band structure then everything goes will except DOC. I found the error addressed below. Input/Output Error 194: Not connected for formatted I/O In Procedure: outp At Line: 205 Statement: Formatted WRITE Unit: 15 Connected To: SCFS3.tmpup Form: Unformatted Access: Sequential Records Read : 0 Records Written: 0 End of diagnostics 14.236u 0.144s 0:14.75 97.4%0+0k 0+11768io 0pf+0w error: command /home/qasim/wien2k/lapw2c uplapw2.def failed Could you please pull me out of this problem? Kind Regards *Qasim* ___ 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] Error in elastic properties calculations
After completion of SCF when do inilization in terminal for magnetic material, what command we should do below like -up or etc. when I give the command -up and select the spinpolarization, command not found appeared as shown below and after running error in lapw1 occur. for magnetic material what command i have to select. please guide me i shall be very thankful to the wien2k users. CREATE A NEW eos.inst FILE with PROPER ATOMS Eventually specify switches for instgen_lapw (or press ENTER): -up (default) -dn -nm (non-magnetic) -ask - do you want to perform a spinpolarized calculation ? (n/y) y dstart -up -c(22:13:36) DSTART ENDS 1.792u 0.020s 0:01.88 96.2%0+0k 0+1272io 0pf+0w y: Command not found. dstart -dn -c(22:13:38) DSTART ENDS 1.792u 0.028s 0:01.83 98.9%0+0k 0+1272io 0pf+0w y: Command not found. after executig error like stop lapw1 appeared *Best Regards* *Mr.Qasim Mahmood* *Ph.D Schollar, PU,Lahore,Pakistan* ___ 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
