Because you do not have case.normsoup when you previously run x lapwso
-p -up
On 08/28/2013 04:09 PM, Jifeng Sun wrote:
Dear Dr. Blaha,
Thank you for your reply. Yes, I have vec2old_lapw in $WIENROOT and I am runing
on a single
shared memory machine in parallel. But why I have that lapw2c error when I only
run single
mode?
Thanks,
Jifeng
--
Jifeng Sun
Graduate Research Assistant
National High Magnetic Field Laboratory
Condensed Matter Science
Chemical & Biomedical Engineering
FAMU-FSU College of Engineering
Florida State University
[email protected]
----- Original Message -----
From: "Peter Blaha" <[email protected]>
To: "A Mailing list for WIEN2k users" <[email protected]>
Sent: Wednesday, August 28, 2013 2:03:27 AM
Subject: Re: [Wien] vec2old_lapw
if you do not use a local SCRATCH directory ($SCRATCH=./ is ok) (or only run
on a
single shared memory machine in parallel), there is no problem. This command
should
copy the vectors from the scratch on the remote machines to your working-dir.
However, you should have a vec2old_lapw shell-script in $WIENROOT ???
Am 27.08.2013 23:10, schrieb Jifeng Sun:
Dear WIEN2K users,
I am using WIEN2K 12.1 and doing GGA+U+SO. After the successful SCF calculation,
I got "vec2old_lapw: Command not found." when I tried to calculate DOS with
parallel
mode (x lapw2 -p -up -so -qtl). But the calculation can still finish and I am
able
to plot the DOS. When I only did single mode (x lapw2 -up -so -qtl), there was
no
" vec2old_lapw: Command not found" but I got a new error:
forrtl: severe (24): end-of-file during read, unit 12, file
/root/WIEN2k/Ba3Sm2O5Cl2_test/Ba3Sm2O5Cl2_test.normsoup
Image PC Routine Line Source
lapw2c 0000000000530B4D Unknown Unknown Unknown
lapw2c 000000000052F655 Unknown Unknown Unknown
lapw2c 00000000004D4E00 Unknown Unknown Unknown
lapw2c 000000000048E39A Unknown Unknown Unknown
lapw2c 000000000048DB90 Unknown Unknown Unknown
lapw2c 00000000004B05FB Unknown Unknown Unknown
lapw2c 00000000004ADE8F Unknown Unknown Unknown
lapw2c 000000000047185F outp_ 249 outp.f
lapw2c 000000000045DC41 l2main_ 1993
l2main_tmp_.F
lapw2c 000000000046A14C MAIN__ 564 lapw2_tmp_.F
lapw2c 0000000000403CAC Unknown Unknown Unknown
libc.so.6 00002B9EFF82430D Unknown Unknown Unknown
lapw2c 0000000000403BA9 Unknown Unknown Unknown
53.8u 3.9s 1:01.18 94.4% 0+0k 643040+172272io 4pf+0w
error: command /root/WIEN2K_12/lapw2c uplapw2.def failed
Is this a big problem? and How to deal with this? Thanks!
Cheers,
Jifeng
--
Jifeng Sun
Graduate Research Assistant
National High Magnetic Field Laboratory
Condensed Matter Science
Chemical & Biomedical Engineering
FAMU-FSU College of Engineering
Florida State University
[email protected]
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--
P.Blaha
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: [email protected] WWW:
http://info.tuwien.ac.at/theochem/
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