Respected wien2k users i am trying to run the calculations of BiFeO3,
during initialization core leakage error occur , I try to do even with
energy -9.0 instead of -6.0 but fail..then i also try by verying RMT
but then overlaping error ...please help me who i can overcome this
error..
R
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 Sch
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
(
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*
___
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
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
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 c
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