UT theoretical chemistry code forum

Is there any solution for "LAPACK: Routine ZPOTRF failed" and "call to ZHEGV failed"?

My simulation died and received many following failure or Warning message. Any suggestion will be highly appreciated.


I noticed the error message show something periodically. (Pay attention to the last digit number. it is from 1 to 99, and following 5 **, and then count from 1 again,."

********************Error message or Warning message ***********************
.....

WARNING in EDDRMM: call to ZHEGV failed, returncode = 3 2 1
....
WARNING in EDDRMM: call to ZHEGV failed, returncode = 3 2 99
WARNING in EDDRMM: call to ZHEGV failed, returncode = 3 2 **
WARNING in EDDRMM: call to ZHEGV failed, returncode = 3 2 **
WARNING in EDDRMM: call to ZHEGV failed, returncode = 3 2 **
WARNING in EDDRMM: call to ZHEGV failed, returncode = 3 2 **
WARNING in EDDRMM: call to ZHEGV failed, returncode = 3 2 **

LAPACK: Routine ZPOTRF failed! 1 1 1
LAPACK: Routine ZPOTRF failed!
LAPACK: Routine ZPOTRF failed! 1 1 1
LAPACK: Routine ZPOTRF failed!
LAPACK: Routine ZPOTRF failed! 1 1 1
LAPACK: Routine ZPOTRF failed! 1 1 1
LAPACK: Routine ZPOTRF failed! 1 1 1
LAPACK: Routine ZPOTRF failed!
LAPACK: Routine ZPOTRF failed! 1 1 1
LAPACK: Routine ZPOTRF failed!
LAPACK: Routine ZPOTRF failed! 1 1 1

*********************************** INCAR **************************************

System = Al47CrO72

!Basic setting
ISTART = 0 ! How to start. 0: NEW; 1: CONT; 2 SAMECUT
ISMEAR = 0 ! -4:tet, -1:Fermi, 0: Gaussian.
SIGMA = 0.05 ! Broadening in eV of smearing method.dft=0.1
PREC = Accurate ! low, medium, normal are other options. Use suitable one.
ENCUT = 520 eV ! Kinetic cutoff of plane wave. ENCUT=max(ENMAX*(1+30%)).
ISPIN =2
MAXMIX = 40

!Extended setting
EDIFF = 1.0E-5 ! Enegy difference covergence limit for electronic optimization.org=1.E-5
EDIFFG = -1.0E-2 ! Enegy difference covergence limit for ionic optimization.org=-1E-3

!ion opt. practicle setting SMASS=0.5-1 small POTIM=0.05-0.1
!Increase POTIM by 20% until relaxation runs diverge;
!fix POTIM to the largest value;
!try a set of different SMASS until convergence is fastest.
IBRION = 2 ! 0 for MD,1 org best(DISS)[POTIM,NFREE],2(CG)[POTIM] for diff rlx problems.
!IBRION=3(damped MD)[POTIM,SMASS].-1 use RMM-DIIS algorithm for ions.

NSW = 500 ! Total number of ionic steps.
ISIF = 3 ! 2 and 4 ionic, 7 volume and 3 both.

LREAL = Auto ! Projection on real space. use FALSE (default) for reciprocal space.
NPAR = 4 ! Best sqrt of NCPUs used. should be >= NCPUs/32.
ALGO = Fast ! default is Normal.

LCHARG = F ! No writting in CHG and CHGCAR files
LWAVE = F ! No writting in WAVECAR file