libguide libraries

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sigi14

libguide libraries

#1 Post by sigi14 » Sat Nov 16, 2013 2:01 am

Dear all,

I want to know what version of the Intel compilers contains the "libguide.*" libraries.

By removing the "-lguide" tag from the Makefile, I can obtain a vasp executable, but the calculations exit with the following error:

Error EDDDAV: Call to ZHEGV failed. Returncode = 9 2 16

On the other hand, if I keep the "-lguide" tag, I am not able to obtain a vasp executable, because I get the following error at the end of the makefile execution:

ld: cannot find -lguide.

I have checked a couple of recent version of the intel fortran compilers and none of them have the libguide.a and libguide.so libraries available. Any ideas?

Thanks,

<span class='smallblacktext'>[ Edited ]</span>
Last edited by sigi14 on Sat Nov 16, 2013 2:01 am, edited 1 time in total.

admin
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libguide libraries

#2 Post by admin » Fri Dec 06, 2013 3:36 pm

libguide was part of the Intel libraries up to release 11 as far as I know.
however the error rather indicates that your charge density is unreasonable, so the Hamiltonian cannot be diagonalized.
-- if this error shows up at the first electronic step, please check the interatomic distances, or whether you started from an inappropriate WAVECAR
-- if it occurs at a later step, please check the 'history' of your run (total energies, charge density mixing,...)
Last edited by admin on Fri Dec 06, 2013 3:36 pm, edited 1 time in total.

gevolo
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libguide libraries

#3 Post by gevolo » Sat Dec 07, 2013 12:57 pm

Dear Sigi14,

Try replacing -lguide with -liomp5 in your makefile.

In addition, if you run still crashes after the first ionic step with "Error EDDDAV: Call to ZHEGV failed Returncode =" could you check if setting NPAR=1 in your INCAR resolves the message (if your VASP version is 5.3.3).

George.
Last edited by gevolo on Sat Dec 07, 2013 12:57 pm, edited 1 time in total.

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