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Dear Prof Blaha
I am very much thankful to you for your patience and help.
I changed the values in case.in1 but shows the same error. I also
tried to change the bigger energy values of LO but in vain.I also
tried to change the RMTS from 0 to 3% but unfortunately could not
correct it. Please have
Lene pisze:
I am running wien2k_08 on fedora11, intel fortran compiler11and math
libraries intel mkl10
I'm just starting to run the example TiO,and when it comes to
initialize calculation,it always reply argv1: Subscript out of range.
Could you please send me a mail about how to fix this
:
http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20090805/718400cd/attachment.htm
Your spheres are so small, that a P-s LO is not necessary and causes the
problems.
for the P atom change case.in1:
0.304 0- change 4 to 3
10.30 0.000 CONT 1
1 -8.80 0.005 STOP 1
0 -0.79 0.010 CONT 1
00.30
Dear Subscribers,
Being about to set up a machine with Ubuntu 9.04 on 64-bit Intel multicore
machine (x86-64), I ran into some annoying compilation problems. I am using
mpich2-1.1.1 and the mpiblacs stuff from netlib.org. mpiblacs compiles but
'make test' fails and - even worse Wien2k fails to
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