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>
libguide libraries
Moderators: Global Moderator, Moderator
libguide libraries
Last edited by sigi14 on Sat Nov 16, 2013 2:01 am, edited 1 time in total.
-
- Administrator
- Posts: 2921
- Joined: Tue Aug 03, 2004 8:18 am
- License Nr.: 458
libguide libraries
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,...)
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.
-
- Newbie
- Posts: 11
- Joined: Tue May 05, 2009 3:57 pm
libguide libraries
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.
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.