[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

[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

[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] 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

[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

[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