Please some one send me the commands for calculating the
anti-ferromagnetic calculation.
i did these steps
did initialization
did changes
case.inst
The commands are given in section "4.5.4 Antiferromagnetic (AFM)
calculations" of the Wien2k 13.1 usersguide [
http://www.wien2k.at/reg_user/te
Please set-up youre e-mail programm that it does not send the same e-mail mor
than one time
Thank you very much
Ciao
Gerhard
DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."
Dear All
Please some one send me the commands for calculating the anti-ferromagnetic
calculation.
i did these steps
did initialization
did changes
case.inst
but when i give the command
runafm_lapw -p -orb -ec 0.1
stop error
case.inclmcopy files not found.
please guide me where is the problem
Dear All
Please some one send me the commands for calculating the anti-ferromagnetic
calculation.
i did these steps
did initialization
did changes
case.inst
but when i give the command
runafm_lapw -p -orb -ec 0.1
stop error
case.inclmcopy files not found.
please guide me where is the problem
Dear wien2k users,
Please disregard my earlier mails. After the 85th iterations at
which MSR1a has been changed to MSR1 the updated SCF file is showing very
small forces (:FR) < 2 mRy/a.u. per atom. Everything is going smoothly now.
Thank you for your kind attentions.
with regards,
Dear Prof. Blaha Sir & wien2k users,
In continuation with previous mails
I want to further inform that after 85 iterations energy is already
converged & the display is saying that MSR1a in case.inm has been changed
to MSR1 and that the process will only conv
Dear All please help me
I am making the supercell,
when i give
x supercell command
then i get this problem
Filename of struct file:
case.struct
Fatal Error occured:
Unknown lattice type: CYZ
Program terminated.
0.000u 0.008s 0:14.57 0.0% 0+0k 0+0io 0pf+0w
with regards
sikander
Hi,
For the DOS calculation it is without -eece option:
x lapw2 -up -so -qtl
F. Tran
On Fri, 29 Aug 2014, Hemza Kouarta wrote:
Hi,
i use HF function on the 3d metal (Fe) intercalated in NbSe2 ,my calculation
is fine and converged,but when i do :
" x lapw2 -up -so -eece -qtl " to calculate
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