files run ok with VASP4.6, error and crash with VASP5.3
Posted: Thu Dec 27, 2012 7:26 pm
Hello people,
I came across a case where files for the calculation of a Ti oxide run ok with VASP 4.6 but they cause things to fail with an error with VASP 5.3. First there are countless warnings like
WARNING: Sub-Space-Matrix is not hermitian in DAV 7
-2.357326009921828E+113
then
WARNING: DENTET: can't reach specified precision
Number of Electrons is NELECT = 327.875000000000
and then
the old and the new charge density differ
old charge density: 328.00000 new 327.87499
0.161E+02
Error EDDDAV: Call to ZHEGV failed. Returncode = 9 2 16
Since that particular calculation doesn't require any VASP5 specific features, I can run it fine with 4.6, no problem for me. But it does seem a bit bad that files that run ok in 4.6 crash out with v5.3. Maybe the VASP people would care to see if this is related to a problem in the code? If so, the files (stdout messages in files called 'vasp.out') can be downloaded from
http://x120141.tudelft.net/files.zip
[update: oops, our university did a network overhaul and now that link for downloading has gone dead. Will put in a working one once network upgrade problems have been fixed.]
<span class='smallblacktext'>[ Edited ]</span>
I came across a case where files for the calculation of a Ti oxide run ok with VASP 4.6 but they cause things to fail with an error with VASP 5.3. First there are countless warnings like
WARNING: Sub-Space-Matrix is not hermitian in DAV 7
-2.357326009921828E+113
then
WARNING: DENTET: can't reach specified precision
Number of Electrons is NELECT = 327.875000000000
and then
the old and the new charge density differ
old charge density: 328.00000 new 327.87499
0.161E+02
Error EDDDAV: Call to ZHEGV failed. Returncode = 9 2 16
Since that particular calculation doesn't require any VASP5 specific features, I can run it fine with 4.6, no problem for me. But it does seem a bit bad that files that run ok in 4.6 crash out with v5.3. Maybe the VASP people would care to see if this is related to a problem in the code? If so, the files (stdout messages in files called 'vasp.out') can be downloaded from
http://x120141.tudelft.net/files.zip
[update: oops, our university did a network overhaul and now that link for downloading has gone dead. Will put in a working one once network upgrade problems have been fixed.]
<span class='smallblacktext'>[ Edited ]</span>