The default WIEN2k behavior of run_lapw does only ONE change to case.in1,
namely it puts the current E-fermi into this file. This is done already during
the previous
x lapw2 step.
The rest is done in lapw1:
All energy-parameters of 0.30 (in case.in1) are set automatically to EF-0.2
-in1ef was introduced in WIEN2k_09, but since WIEN2k_10 -in1ef
does not appear as switch, because this is the default behavior
anyway.
As I never noticed that, I explicitly tested this. And no, -in1ef does
not seem to be the default behaviour in my installation:
cat $WIENROOT/VERSION
Another comment (for my defense):
Always check the UG as primary source of information !
In the sections lapw1 and run_lapw the correct behavior is described.
The -in1ef switch is never mentioned (it is an old, unsupported option)
The -in1new XX switch is still active and may be
Look into case.scf1, not into case.in1 !!!
Am 30.05.2013 08:56, schrieb Stefaan Cottenier:
-in1ef was introduced in WIEN2k_09, but since WIEN2k_10 -in1ef
does not appear as switch, because this is the default behavior
anyway.
As I never noticed that, I explicitly tested this. And no,
Another comment (for my defense):
It will be clear that nobody is attacking... ;-)
Always check the UG as primary source of information !
In the sections lapw1 and run_lapw the correct behavior is described.
The -in1ef switch is never mentioned (it is an old, unsupported option)
Dear Wien2k Users
I am running mBJ calculations. Unfortunately every time charge is not
converging. I have used 0.5, 0.2, 0.1, 0.05 and 0.02 mixing factor values
in case.inm file. Also I used the command *runsp_lapw -cc 0.0001 -in1new 2
-i 100 -NI * for all attempts.
What should I do to overcome
29.05.2013 23:58, Robert Nichol wrote:
If I submit the script for k-point parallelization lapw2 to crashes.
contents of a case.dayfile
n0523(1) 0.094u 0.014s 0.12 84.38% 0+0k 0+0io 0pf+0w
n0523 k=11user=0.88 wallclock=622.038
0.974u 3.769s 0:07.71 61.3% 0+0k
Dear Wien2k users,
I would like to make calculations for imogolite nanotubes,
the crystal structure is given in cylindrical coordinates.
is there a way for calculations for such structures with WIEN2k ?
Regards
PS: crystallographic structure
Am 30.05.2013 10:00, schrieb Lyudmila Dobysheva:
29.05.2013 23:58, Robert Nichol wrote:
If I submit the script for k-point parallelization lapw2 to crashes.
contents of a case.dayfile
n0523(1) 0.094u 0.014s 0.12 84.38% 0+0k 0+0io 0pf+0w
n0523 k=11 user=0.88
Thank you very much, Laurence, for your help!
What puzzles me most is why the new version even does not allow me to run
lapw0 or at least give me the option to modify the dimension, which is
disappointing.
BTW, congratulations on your Nature paper.
Best regards,
Guoping
On Wed, 29 May
What puzzles me most is why the new version even does not allow me to
run lapw0 or at least give me the option to modify the dimension, which
is disappointing.
You can probably play with the FFT settings in case.in0 to get it
running. But the risk is high that the result will not be
Dear Wien2k users,
I am trying to install Wien2k_12.1 and xcrysden on a new I7 8-core machine.
All installations are being done in root.
I managed to successfully install Wien2k_11.1 in parallel mode (compiler Intel
Composer XE 2011 10.319, other environment: openmpi-1.4.5, fftw-3.3.3,
This is not a Wien2k problem, you should be posting to a linux site.
While I tend to install Wien2k in the directory as root, I then do a
chmod and compile as a user. Working as root is dangerous and you have
messed up things somehow (not sure how). You probably need to edit
and clean out your
You wrote:
I added the line source ~/.bashrc in the bashrc file. (I'm sure this is NOT
in any instructions !)
This seems to be the problem ! You are indefinitely sourcing the bashrch file
!!??
I'm not sure about fixing. As soon as you login as root you get this problem.
If you have defined
14 matches
Mail list logo
