Dear All,
Recently, we installed vasp.5.2.11 to a new cluster, but came out several problems.
I tried to calculate a system, which contains 72 atoms/cell, but the total energy is converged to a positive value. I tested to the other systems, and the calculte values are quite reasonalbe. But, one system shows always positive value.
With a exact same input files, I've got a negative values when I run it on a previous cluster, but I cannot get a same value with a new cluster.
Any possible issues?
The previous version is vasp.5.2.11 18Jan11
And, a current one is vasp.5.2.11 25Nov10
Does this make any problems?
I checked "Free energy of the ion-electron system (eV)" in OUTCAR, and eigenvalues are positive and E-fermi is way to high (27.36).
Please give any comments.
Thanks,
<span class='smallblacktext'>[ Edited ]</span>
Positive total energy
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againsmile
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Positive total energy
Last edited by againsmile on Tue Jul 17, 2012 10:34 am, edited 1 time in total.
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alex
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Positive total energy
Hi,
check your libraries, e.g. fft, blas, etc ... if they run without complications on your new hardware/OS combination. You may have to update them to a newer version.
cheers,
alex
check your libraries, e.g. fft, blas, etc ... if they run without complications on your new hardware/OS combination. You may have to update them to a newer version.
cheers,
alex
Last edited by alex on Tue Jul 17, 2012 1:03 pm, edited 1 time in total.