LOPTICS with HSE job teminated

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LOPTICS with HSE job teminated

#1 Post by neha_kapila » Mon Jun 28, 2021 7:56 am

Dear admin,I found few posts in the forum but still the ambiguity is there about LOPTICS and ALGO.Please clarify,I am trying to calculate optical properties of 2dim heterostructure using HSE. The scf is going well with ALGO-Damped
after HSE scf I gave LOPTICS = TRUE,ALGO = EXACT
but the job stopped with outcar showing last few lines as follows

Radii for the augmentation spheres in the non-local exchange
for species 1 augmentation radius 1.490 (default was 1.230)
energy cutoff for augmentation 2000.0
for species 2 augmentation radius 1.034 (default was 0.970)
energy cutoff for augmentation 2000.0
for species 3 augmentation radius 1.190 (default was 0.952)
energy cutoff for augmentation 2000.0
for species 4 augmentation radius 0.820 (default was 0.722)
energy cutoff for augmentation 2000.0
Maximum index for augmentation-charges in exchange 3097
SETUP_FOCK is finished

total amount of memory used by VASP MPI-rank0 373660. kBytes

base : 30000. kBytes
nonl-proj : 260978. kBytes
fftplans : 6171. kBytes
grid : 15971. kBytes
one-center: 77. kBytes
HF : 259. kBytes
nonlr-proj: 1505. kBytes
wavefun : 58699. kBytes

INWAV: cpu time 0.3623: real time 0.3623
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 36.0000000 magnetization
keeping initial charge density in first step


Maximum index for augmentation-charges 7778 (set IRDMAX)


First call to EWALD: gamma= 0.318
Maximum number of real-space cells 5x 5x 1
Maximum number of reciprocal cells 2x 2x 9

FEWALD: cpu time 0.0004: real time 0.0004

Please tell me what is the solution to the problem.
Thank you so much in advance

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Re: LOPTICS with HSE job teminated

#2 Post by henrique_miranda » Mon Jul 05, 2021 6:58 am

Could you please share the POSCAR, INCAR, POSCAR and POTCAR (just the identifiers are needed)?
Could you also share the standard output?

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