Dear users and developers, After running carbon allotrope relaxation I got this error: Error in routine memory_report (1): more bands than PWs! Best regards, Dr. Maxim Arsentev Research Fellow of Infochemistry Scientific Center (ISC) ITMO University
Dst01_01
&CONTROL
prefix = '***'
calculation = 'relax'
restart_mode = 'from_scratch'
pseudo_dir = './'
outdir = './'
forc_conv_thr = 3.8d-4
nstep = 99
etot_conv_thr = 1.0d-4
tstress = .true.
tprnfor = .true.
/
&SYSTEM
ibrav = 0
nat = 64
ntyp = 1
ecutwfc = 40
ecutrho = 360
occupations = 'smearing'
smearing = 'gaussian'
degauss = 0.0022
!nspin = 2
!starting_magnetization(1) = 0.5
!starting_magnetization(2) = 0.012
!starting_magnetization(3) = 0.01
!vdw_corr = 'DFT-D3'
celldm(1) = 14.381854253590324
celldm(1) = 1.8896447467876039
/
&ELECTRONS
!conv_thr = 1e-9
mixing_beta = 0.3
electron_maxstep = 500
/
&IONS
/
ATOMIC_SPECIES
C 12.0107 C.pbe-n-rrkjus_psl.0.1.UPF
ATOMIC_POSITIONS (crystal)
C 0.3539225904 0.3539225904 0.3539225904
C 0.3539225403 0.1460770318 0.1460770318
C 0.1460770318 0.1460770318 0.3539225403
C 0.1460770318 0.3539225403 0.1460770318
C 0.2499995733 0.0000000000 0.2499995733
C 0.0000000000 0.0000000000 0.0000000000
C -0.0000000000 0.2499995733 0.2499995733
C 0.2499995733 0.2499995733 0.0000000000
C 0.3539225904 0.3539225904 0.6460774096
C 0.3539225403 0.1460770318 0.8539229682
C 0.1460770318 0.1460770318 0.6460774597
C 0.1460770318 0.3539225403 0.8539229682
C 0.2499995733 0.0000000000 0.7500004267
C 0.0000000000 0.0000000000 0.5000000000
C 0.0000000000 0.2499995733 0.7500004267
C 0.2499993080 0.2499993080 0.5000000000
C 0.3539225904 0.6460774096 0.3539225904
C 0.3539225403 0.8539229682 0.1460770318
C 0.1460770318 0.8539229682 0.3539225403
C 0.1460770318 0.6460774597 0.1460770318
C 0.2499993080 0.5000000000 0.2499993080
C 0.0000000000 0.5000000000 0.0000000000
C -0.0000000000 0.7500004267 0.2499995733
C 0.2499995733 0.7500004267 0.0000000000
C 0.3539225904 0.6460774096 0.6460774096
C 0.3539225403 0.8539229682 0.8539229682
C 0.1460770318 0.8539229682 0.6460774597
C 0.1460770318 0.6460774597 0.8539229682
C 0.2499993080 0.5000000000 0.7500006920
C 0.0000000000 0.5000000000 0.5000000000
C 0.0000000000 0.7500004267 0.7500004267
C 0.2499993080 0.7500006920 0.5000000000
C 0.6460774096 0.3539225904 0.3539225904
C 0.6460774597 0.1460770318 0.1460770318
C 0.8539229682 0.1460770318 0.3539225403
C 0.8539229682 0.3539225403 0.1460770318
C 0.7500004267 0.0000000000 0.2499995733
C 0.5000000000 0.0000000000 0.0000000000
C 0.5000000000 0.2499993080 0.2499993080
C 0.7500004267 0.2499995733 -0.0000000000
C 0.6460774096 0.3539225904 0.6460774096
C 0.6460774597 0.1460770318 0.8539229682
C 0.8539229682 0.1460770318 0.6460774597
C 0.8539229682 0.3539225403 0.8539229682
C 0.7500004267 0.0000000000 0.7500004267
C 0.5000000000 0.0000000000 0.5000000000
C 0.5000000000 0.2499993080 0.7500006920
C 0.7500006920 0.2499993080 0.5000000000
C 0.6460774096 0.6460774096 0.3539225904
C 0.6460774597 0.8539229682 0.1460770318
C 0.8539229682 0.8539229682 0.3539225403
C 0.8539229682 0.6460774597 0.1460770318
C 0.7500006920 0.5000000000 0.2499993080
C 0.5000000000 0.5000000000 0.0000000000
C 0.5000000000 0.7500006920 0.2499993080
C 0.7500004267 0.7500004267 -0.0000000000
C 0.6460774096 0.6460774096 0.6460774096
C 0.6460774597 0.8539229682 0.8539229682
C 0.8539229682 0.8539229682 0.6460774597
C 0.8539229682 0.6460774597 0.8539229682
C 0.7500006920 0.5000000000 0.7500006920
C 0.5000000000 0.5000000000 0.5000000000
C 0.5000000000 0.7500006920 0.7500006920
C 0.7500006920 0.7500006920 0.5000000000
K_POINTS automatic
5 5 5 0 0 0
CELL_PARAMETERS {alat}
0.9273618496 0.0000000000 0.0000000000
0.0000000000 0.9273618496 0.0000000000
0.0000000000 0.0000000000 0.9273618496
Dst01_01.out
Description: Binary data
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