See below for my comments.
I am running my job on remote server with 2 nodes with multi cores.
scf was conversed successfully.
I have few basic questions:
1. Is it possible to run all further calculation on a single PC/laptop
using previous server files? I think no.
The answer should be "maybe". It depends on number of different things
a) what the further calculations are
b) what the calculation setup was
c) what software/hardware is used
For example, you might be able to transfer files from a calculation
where the parallel setup used four processors on the server and it might
run fine a PC with four processors. If the PC only had two processors,
there would not be enough processors for it to work. Some calculations
might need the binary files produced by WIEN2k. If the server and PC
software/hardware is similar enough, the binary files might work. Say
the server is using a 64 bit Linux but the PC is using a 32 bit Linux,
then the 64 bit binary file will not work on the 32 bit system. Servers
typically have better hardware (larger disk storage and RAM). On the
server, GB/TB sized calculation files could be easily generated, whereas
the PC might only be able to handle MB/GB calculation files.
(For example, I want to run x lapw2 -fermi -p/x optic -p/ x joint -p/
x karam -p on local PC and I want single case.scf, case.energy and
case.mat_* files ti run on my local PC.
For that, it should be better to do those calculations on the server,
then copy any output files that you need over to your local PC.
There are some parallel files that can be combined. Search the mailing
list archive or Internet, I think examples were given that used the
'cat' command. For energy files, there is the gather_energy.pl script
in the BoltzTraP package [
]. Another script that combines vector files is described in the WIEN2k
usersguide (section "9.15 join_vectorfiles") [
2. how to generated case.klist_band file on terminal (for each core)?
I do it as: take files from server to local PC and then generate
it using xcrysden and then load all files on server again.
You should just need a copy of the case.struct file on your local PC for
that. Open the case directory with case.struct in XCrySDen (File->Open
WIEN2k->Select k-path), select the k-path, and save the file as
case.klist_band. After that, copy it from the local PC to the case
directory on the server. You shouldn't need one for each core or node,
I believe the WIEN2k scripts take care of that or it is handled by the
common NFS file system.
3. After run_lapw I always submit a separate job for each command
after finishing previous one. Is there any way so that I can write all
steps for a particular job (i.e. for band or DOSs of Optical
properties) and submit the job? or I have to submit a separate job for
each command as I am doing now?
Yes, you should be able to do multiple steps using one job. Just
program your job file to do it. Since some files that you might need
could be overwritten between steps, you will have to use save_lapw or a
command like cp/mv in your job file to backup the needed files between
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