Check the eigenvalues in case.scf1 if they are meaningful (enough states
for the number of electrons). You may compare them to a successful
calculation for another volume. Maybe you need to increase EMAX
(case.in1), or simply your starting density for a large volume change is
so bad that you
Dear Sir P. Bala
Thank you for your suggestion. I am attaching here the case.scf1 (up
down) files as I dont have much idea what to do. I have used Emax = 4.5 and
what maximum limit I can use for Emax? Other parameters I have used are
RMT*Kmax = 8, Gmax. = 16 18, K-points = 300.
Kind Regards
M.
Looks ok.
Last suggestion: change in case.in2(c) TETRA 0.000 to TEMP 0.004
(Most likely, you can change this back after a couple of iterations).
On 04/16/2014 08:46 AM, Muhammad Sajjad wrote:
Dear Sir P. Bala
Thank you for your suggestion. I am attaching here the case.scf1 (up
down) files
Dear users:
When I am trying to do a test of total energy and EFG as a function of
RmtKmax for a single Ti atom, errors happened after seting rkmax as 9.0 and
any value bigger: forrtl:severe(174):SIGSEGV,segmentation fault occured; stack
trace terminated abnormally.
Any help will
Dear,
I'm working on supercell. Indeed, I have built the supercell 1*1*5 and I
have done the initilization. Just after xnn and view output, the code
request:* Use new struct-file: yes*
*no*
Here..What I can choose ??
Me, I have chosen* NO* ,
Dear wien2k users, i am calculating pure grafen and i want to
see contribution of 2Pz and 3Pz(in band structure), but i have only:
Header from Pure_grafen_100k.qtlup and possible FERMI energies:
ATOM C: 1 tot,s,p,px,py,pz,
What should i change ( and wheare) to achieve my point. Thanks.
I suggest you accept ALL changes (after nn AND after sgroup)
On 04/16/2014 11:25 AM, ben amara imen wrote:
Dear,
I'm working on supercell. Indeed, I have built the supercell 1*1*5 and I
have done the initilization. Just after xnn and view output, the code
request:*Use new struct-file: yes*
*
The problem could be related to the stacksize. Consider setting it to
unlimited. The command line looks different under different environments.
Here is one possibility:
$ ulimit -s
$ ulimit -s unlimited
You can also check the memory usage during the run via
$ top
Oleg
On Wed, Apr 16, 2014
The latest version (14.0.2 20140120) seems to have sometimes a bug
associated with -fpe3 (which is the default), which can be cured by
using -fpe0 (other flags might also work). I've now seen this is two
pieces of code. I suspect over-optimization.
--
Professor Laurence Marks
Department of
Dear oleg:
Thanks for your response. The memory usage is neglectable cause the
calculation is only about one atom and my memory is 3G. As I do the command
line:ulimit -s unlimited as you suggested, the stack size is unlimited as
ulimit -a suggested. But the same error still occurs.
2014-4-16
Dear Pro. P. Bala
Thank you so much for your suggestions. I have finished the calculations
without any error.
Kind Regards
M. Sajjad
On Wed, Apr 16, 2014 at 2:50 PM, Peter Blaha
pbl...@theochem.tuwien.ac.atwrote:
Looks ok.
Last suggestion: change in case.in2(c) TETRA 0.000 to TEMP 0.004
We need more details, nobody can help with such an error message.
Where does it happen: lapw2 ?? or which program ...
First iteration, or after a couple of scf cycles ..??
Any info on how far the failing program came (how long did it run ?
case.dayfile); is there anything in the outputXX file
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