LOPTICS with HSE job teminated
Posted: 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
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