Dear wien2k users,
I performed calculations in PbTe system using a lattice parameter of 6.464 A,
LAPW sphere radii of 2.9, RKmax of 9.0. I used a 48*48*48 reciprocal space
mesh. Additional local orbitals were used for the Pb d states, which were
include as a semi core states as well as the Te s
Dear Wien2k users,
Sorry to bother you. I have a question concerning mini positions.
My output file are:
echo ''|min -j 'run_lapw -I -i 40 -fc 1.0 -p '
/.command.420800.2332
Successfully completed.
Resource usage summary:
Dear all,
I fixed the problem.
Best,
C?line Hin.
celhin celhin at MIT.EDU a ??crit??:
Dear wien2k users,
I try to launch jobs on lava queuing system from w2web. In the
execution type, I
have bsub=cat %f w2web-job;bsub -n4 hp2.bsub. Below is the
hp2.bsub script.
This does not work
Dear wien2k users,
I try to launch jobs on lava queuing system from w2web. In the execution type, I
have bsub=cat %f w2web-job;bsub -n4 hp2.bsub. Below is the hp2.bsub script.
This does not work. Any idea what's wrong?
In addition, where can I find the master-job-template qsub-job0_lapw? I do
Dear Wien users,
I made a calculation but as you can see below, the energy in SCF has NOT
CONVERGED. In addition, I have no error message.
How can I finished my calculations?
Best regards,
C?line Hin.
Successfully completed.
Resource usage summary:
CPU time : 3481.45 sec.
Max
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