[QE-users] [SPAM] outRelax001.txt
Vor st
yanenikori at mail.ru
Wed Apr 17 11:20:55 CEST 2024
Dear users and developers,
&CONTROL
calculation = 'relax'
etot_conv_thr = 6.0000000000d-05
forc_conv_thr = 1.0000000000d-04
outdir = './out/'
prefix = 'aiida'
pseudo_dir = './pseudo/'
tprnfor = .true.
tstress = .true.
verbosity = 'high'
tprnfor = .true.
tstress = .true.
verbosity = 'high'
tefield = .true.
dipfield = .true.
wf_collect = .true.
!max_seconds = 64800
/
&SYSTEM
degauss = 0.02
ecutrho = 5.0000000000d+02
ecutwfc = 5.0000000000d+01
ibrav = 0
nat = 192
!nosym = .true.
!nspin = 2
ntyp = 2
occupations = 'smearing'
smearing = 'gaussian'
vdw_corr = 'dft-D3'
edir = 3
emaxpos = 0.85
eopreg = 0.0357419858
eamp = 0.0
/
&ELECTRONS
!conv_thr = 1.2000000000d-09
electron_maxstep = 300
mixing_beta = 4.0000000000d-01
/
&ions
/
&cell
/
ATOMIC_SPECIES
O 15.9994 O.pbesol-n-kjpaw_psl.0.1.UPF
Ti 47.867 ti_pbesol_v1.4.uspp.F.UPF
ATOMIC_POSITIONS crystal
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Ti 0.8750000000 0.0000000000 0.0145140000 0 0 0
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O 0.3750000000 0.2500000000 0.0853770000 0 0 0
O 0.3750000000 0.5000000000 0.0853770000 0 0 0
O 0.3750000000 0.7500000000 0.0853770000 0 0 0
O 0.6250000000 0.0000000000 0.0853770000 0 0 0
O 0.6250000000 0.2500000000 0.0853770000 0 0 0
O 0.6250000000 0.5000000000 0.0853770000 0 0 0
O 0.6250000000 0.7500000000 0.0853770000 0 0 0
Ti 0.1250000000 0.1250000000 0.0998910000 0 0 0
Ti 0.1250000000 0.3750000000 0.0998910000 0 0 0
Ti 0.1250000000 0.6250000000 0.0998910000 0 0 0
Ti 0.1250000000 0.8750000000 0.0998910000 0 0 0
Ti 0.3750000000 0.1250000000 0.0998910000 0 0 0
Ti 0.3750000000 0.3750000000 0.0998910000 0 0 0
Ti 0.3750000000 0.6250000000 0.0998910000 0 0 0
Ti 0.3750000000 0.8750000000 0.0998910000 0 0 0
Ti 0.6250000000 0.1250000000 0.0998910000 0 0 0
Ti 0.6250000000 0.3750000000 0.0998910000 0 0 0
Ti 0.6250000000 0.6250000000 0.0998910000 0 0 0
Ti 0.6250000000 0.8750000000 0.0998910000 0 0 0
Ti 0.8750000000 0.1250000000 0.0998910000 0 0 0
Ti 0.8750000000 0.3750000000 0.0998910000 0 0 0
Ti 0.8750000000 0.6250000000 0.0998910000 0 0 0
Ti 0.8750000000 0.8750000000 0.0998910000 0 0 0
O 0.0000000000 0.1250000000 0.1144060000 0 0 0
O 0.0000000000 0.3750000000 0.1144060000 0 0 0
O 0.0000000000 0.6250000000 0.1144060000 0 0 0
O 0.0000000000 0.8750000000 0.1144060000 0 0 0
O 0.2500000000 0.1250000000 0.1144060000 0 0 0
O 0.2500000000 0.3750000000 0.1144060000 0 0 0
O 0.2500000000 0.6250000000 0.1144060000 0 0 0
O 0.2500000000 0.8750000000 0.1144060000 0 0 0
O 0.5000000000 0.1250000000 0.1144060000 0 0 0
O 0.5000000000 0.3750000000 0.1144060000 0 0 0
O 0.5000000000 0.6250000000 0.1144060000 0 0 0
O 0.5000000000 0.8750000000 0.1144060000 0 0 0
O 0.7500000000 0.1250000000 0.1144060000 0 0 0
O 0.7500000000 0.3750000000 0.1144060000 0 0 0
O 0.7500000000 0.6250000000 0.1144060000 0 0 0
O 0.7500000000 0.8750000000 0.1144060000 0 0 0
O 0.1250000000 0.1250000000 0.1707550000 1 1 1
O 0.1250000000 0.3750000000 0.1707550000 1 1 1
O 0.1250000000 0.6250000000 0.1707550000 1 1 1
O 0.1250000000 0.8750000000 0.1707550000 1 1 1
O 0.3750000000 0.1250000000 0.1707550000 1 1 1
O 0.3750000000 0.3750000000 0.1707550000 1 1 1
O 0.3750000000 0.6250000000 0.1707550000 1 1 1
O 0.3750000000 0.8750000000 0.1707550000 1 1 1
O 0.6250000000 0.1250000000 0.1707550000 1 1 1
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O 0.8750000000 0.3750000000 0.1707550000 1 1 1
O 0.8750000000 0.6250000000 0.1707550000 1 1 1
O 0.8750000000 0.8750000000 0.1707550000 1 1 1
Ti 0.0000000000 0.1250000000 0.1852690000 1 1 1
Ti 0.0000000000 0.3750000000 0.1852690000 1 1 1
Ti 0.0000000000 0.6250000000 0.1852690000 1 1 1
Ti 0.0000000000 0.8750000000 0.1852690000 1 1 1
Ti 0.2500000000 0.1250000000 0.1852690000 1 1 1
Ti 0.2500000000 0.3750000000 0.1852690000 1 1 1
Ti 0.2500000000 0.6250000000 0.1852690000 1 1 1
Ti 0.2500000000 0.8750000000 0.1852690000 1 1 1
Ti 0.5000000000 0.1250000000 0.1852690000 1 1 1
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Ti 0.5000000000 0.6250000000 0.1852690000 1 1 1
Ti 0.5000000000 0.8750000000 0.1852690000 1 1 1
Ti 0.7500000000 0.1250000000 0.1852690000 1 1 1
Ti 0.7500000000 0.3750000000 0.1852690000 1 1 1
Ti 0.7500000000 0.6250000000 0.1852690000 1 1 1
Ti 0.7500000000 0.8750000000 0.1852690000 1 1 1
O 0.0000000000 0.0000000000 0.1997830000 1 1 1
O 0.0000000000 0.2500000000 0.1997830000 1 1 1
O 0.0000000000 0.5000000000 0.1997830000 1 1 1
O 0.0000000000 0.7500000000 0.1997830000 1 1 1
O 0.2500000000 0.0000000000 0.1997830000 1 1 1
O 0.2500000000 0.2500000000 0.1997830000 1 1 1
O 0.2500000000 0.5000000000 0.1997830000 1 1 1
O 0.2500000000 0.7500000000 0.1997830000 1 1 1
O 0.5000000000 0.0000000000 0.1997830000 1 1 1
O 0.5000000000 0.2500000000 0.1997830000 1 1 1
O 0.5000000000 0.5000000000 0.1997830000 1 1 1
O 0.5000000000 0.7500000000 0.1997830000 1 1 1
O 0.7500000000 0.0000000000 0.1997830000 1 1 1
O 0.7500000000 0.2500000000 0.1997830000 1 1 1
O 0.7500000000 0.5000000000 0.1997830000 1 1 1
O 0.7500000000 0.7500000000 0.1997830000 1 1 1
O 0.0000000000 0.1250000000 0.2561320000 1 1 1
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O 0.5000000000 0.8750000000 0.2561320000 1 1 1
O 0.7500000000 0.1250000000 0.2561320000 1 1 1
O 0.7500000000 0.3750000000 0.2561320000 1 1 1
O 0.7500000000 0.6250000000 0.2561320000 1 1 1
O 0.7500000000 0.8750000000 0.2561320000 1 1 1
Ti 0.0000000000 0.0000000000 0.2706460000 1 1 1
Ti 0.0000000000 0.2500000000 0.2706460000 1 1 1
Ti 0.0000000000 0.5000000000 0.2706460000 1 1 1
Ti 0.0000000000 0.7500000000 0.2706460000 1 1 1
Ti 0.2500000000 0.0000000000 0.2706460000 1 1 1
Ti 0.2500000000 0.2500000000 0.2706460000 1 1 1
Ti 0.2500000000 0.5000000000 0.2706460000 1 1 1
Ti 0.2500000000 0.7500000000 0.2706460000 1 1 1
Ti 0.5000000000 0.0000000000 0.2706460000 1 1 1
Ti 0.5000000000 0.2500000000 0.2706460000 1 1 1
Ti 0.5000000000 0.5000000000 0.2706460000 1 1 1
Ti 0.5000000000 0.7500000000 0.2706460000 1 1 1
Ti 0.7500000000 0.0000000000 0.2706460000 1 1 1
Ti 0.7500000000 0.2500000000 0.2706460000 1 1 1
Ti 0.7500000000 0.5000000000 0.2706460000 1 1 1
Ti 0.7500000000 0.7500000000 0.2706460000 1 1 1
O 0.8750000000 0.0000000000 0.2851600000 1 1 1
O 0.8750000000 0.2500000000 0.2851600000 1 1 1
O 0.8750000000 0.5000000000 0.2851600000 1 1 1
O 0.8750000000 0.7500000000 0.2851600000 1 1 1
O 0.1250000000 0.0000000000 0.2851600000 1 1 1
O 0.1250000000 0.2500000000 0.2851600000 1 1 1
O 0.1250000000 0.5000000000 0.2851600000 1 1 1
O 0.1250000000 0.7500000000 0.2851600000 1 1 1
O 0.3750000000 0.0000000000 0.2851600000 1 1 1
O 0.3750000000 0.2500000000 0.2851600000 1 1 1
O 0.3750000000 0.5000000000 0.2851600000 1 1 1
O 0.3750000000 0.7500000000 0.2851600000 1 1 1
O 0.6250000000 0.0000000000 0.2851600000 1 1 1
O 0.6250000000 0.2500000000 0.2851600000 1 1 1
O 0.6250000000 0.5000000000 0.2851600000 1 1 1
O 0.6250000000 0.7500000000 0.2851600000 1 1 1
K_POINTS automatic
3 3 2 0 0 0
CELL_PARAMETERS angstrom
15.0734840000 0.0000000000 0.0000000000
0.0000000000 15.0734840000 0.0000000000
0.0000000000 0.0000000000 27.9783000000
I have problem with calculation, it stops after 2nd iteration with message:
iteration # 2 ecut= 50.00 Ry beta= 0.40
Davidson diagonalization with overlap
---- Real-time Memory Report at c_bands before calling an iterative solver
3039 MiB given to the printing process from OS
1923 MiB allocation reported by mallinfo(arena+hblkhd)
63989 MiB available memory on the node where the printing process lives
------------------
Is there any solutions, like parallelization by k points or G-vectors, npools,ndiag
#SBATCH --nodes=1
#SBATCH -n 56
export MKL_NUM_THREADS=1
export OMP_NUM_THREADS=1
128 gb RAM 48 streams
Bes regards,
--
Vorobyev Stepan
ITMO university , Infochemistry science centre
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