libguide libraries

[sigi14]

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>

[admin]

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,...)

[gevolo]

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.