[Wien] case.energy file after parallel run
Try x lapw2 -fermi -c -p. before this run x lapw1 -fermi -p also.
Hope it will work.
rgds,
On Sat, Mar 2, 2013 at 4:45 AM, Choudhary,Kamal spicykamal at ufl.edu wrote:
Hi
I am a beginner in WIEN2k. After running parallel WIEN2k, I tried to
use case.energy file for optics run i.e. x lapw2 -fermi -c, but it fails
with error. When I checked the case.energy file it was empty. The data was
written on subnode files such as case.energy_1, case.energy_2 etc.
Catenating them won't be a good idea. But, I think all these data should
be reduced to the headnode file i.e. case.energy. I used the following
submission script. Could anyone please tell me how to solve this problem.
#! /bin/bash
#PBS -N Work
#PBS -o wien2k.out
#PBS -e wien2k.err
#PBS -j oe
#PBS -m abe
#PBS -l walltime=100:20:00
#PBS -l nodes=4:ppn=8
#PBS -l pmem=7gb
#PBS -q submit
module load intel openmpi wien2k
cd $PBS_O_WORKDIR
#--- writing .machine file -
rm .machines*
echo '#' .machines
echo granularity:1 .machines
echo extrafine:1 .machines
#nodes=$(cat $PBS_NODEFILE)
#for node in $nodes; do
# echo 1:$node .machines
#done
awk '{print 1:$1:1}' $PBS_NODEFILE .machines
run_lapw -p
Best Regards
Kamal Choudhary
University of Florida
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[Wien] How to force a particular charge state
Hello users, In Wien2k I want to study Co doped ZnO and I want to force the Co atom to be in the Co3+ charged state instead of Co2+ and run the scf. How will I do that? -Thanks Dileep Krishnan c/O Dr. Ranjan Datta, ICMS, JNCASR, Jakkur, Bangalore.
[Wien] How to force a particular charge state
You should first check where are the Co(d) states in the DOS. If the Co(d) states are at the Fermi level, you simply have to do the following: 1. Remove one electron in the case.in2(c) file (line 2 / column 2) 2. Add a background charge -1 in the mixer in order to have charge neutrality (line 1 / column 2) -- top of file: case.inm MSEC3 -1.d0 YES (PRATT/MSEC1/3/MSR1/a bg charge (+1 for additional e), NORM 0.2 MIXING GREED 1.0 1.0 Not used, retained for compatibility only 999 8 nbroyd nuse --- bottom of file After the scf calculation, check the DOS and partial charges to insure that you have stabilized the Co(3+) charged state. Best Regards Xavier Le 3/2/2013 8:45 AM, dileep at jncasr.ac.in a ?crit : Hello users, In Wien2k I want to study Co doped ZnO and I want to force the Co atom to be in the Co3+ charged state instead of Co2+ and run the scf. How will I do that? -Thanks Dileep Krishnan c/O Dr. Ranjan Datta, ICMS, JNCASR, Jakkur, Bangalore. ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130302/7642534b/attachment.htm
[Wien] case.energy file after parallel run
And in addition run x optic -p
Am 02.03.2013 05:41, schrieb alpa dashora:
Try x lapw2 -fermi -c -p. before this run x lapw1 -fermi -p also.
Hope it will work.
rgds,
On Sat, Mar 2, 2013 at 4:45 AM, Choudhary,Kamal spicykamal at ufl.edu
mailto:spicykamal at ufl.edu wrote:
Hi
I am a beginner in WIEN2k. After running parallel WIEN2k, I tried
to use case.energy file for optics run i.e. x lapw2 -fermi -c, but
it fails with error. When I checked the case.energy file it was
empty. The data was written on subnode files such as case.energy_1,
case.energy_2 etc. Catenating them won't be a good idea. But, I
think all these data should be reduced to the headnode file i.e.
case.energy. I used the following submission script. Could anyone
please tell me how to solve this problem.
#! /bin/bash
#PBS -N Work
#PBS -o wien2k.out
#PBS -e wien2k.err
#PBS -j oe
#PBS -m abe
#PBS -l walltime=100:20:00
#PBS -l nodes=4:ppn=8
#PBS -l pmem=7gb
#PBS -q submit
module load intel openmpi wien2k
cd $PBS_O_WORKDIR
#--- writing .machine file -
rm .machines*
echo '#' .machines
echo granularity:1 .machines
echo extrafine:1 .machines
#nodes=$(cat $PBS_NODEFILE)
#for node in $nodes; do
# echo 1:$node .machines
#done
awk '{print 1:$1:1}' $PBS_NODEFILE .machines
run_lapw -p
Best Regards
Kamal Choudhary
University of Florida
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zeus.theochem.tuwien.ac.at
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Peter Blaha
Inst.Materials Chemistry
TU Vienna
Getreidemarkt 9
A-1060 Vienna
Austria
+43-1-5880115671
[Wien] (no subject)
hello I want to know please is what is WIEN2k loop if I install it in an external hard drive in which I installed ubuntu and WIEN2k. thank you in advance cordially mouna Mesbahi De?: Mouna Mesbahi mouna.mesbahi at yahoo.fr ??: wien at zeus.theochem.tuwien.ac.at wien at zeus.theochem.tuwien.ac.at Envoy? le : Dimanche 27 janvier 2013 19h49 Objet?: hello Please I need your help I am launching a calculation leads to the Elements constituents of compounds A2IBIICIV X4VI, mysystem will stop the cycle 7 ?in step ?LAPW2 and I could not solve this problem thank you in advance cordially mouna -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130302/03dfdecb/attachment.htm
[Wien] (no subject)
I don't understand, you would have to rephrase your question. By the way, internal drives typically use a SATA interface. The same calculation on an external drive that typically uses a USB interface would likely run slower due to the slower data transfer rate of this interface between the hard drive and computer. On 3/2/2013 12:42 PM, Mouna Mesbahi wrote: hello I want to know please is what is WIEN2k loop if I install it in an external hard drive in which I installed ubuntu and WIEN2k. thank you in advance cordially mouna Mesbahi -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130302/626c9ca6/attachment.htm
