Dear QE users:
When I did the calculation, I ran into this problem:
task # 0
from checkallsym : error # 2
not orthogonal operation
Here is my input file:
&CONTROL
calculation = 'vc-relax'
etot_conv_thr = 2.5000000000d-04
forc_conv_thr = 1.0000000000d-04
outdir = './out/'
prefix = 'Na1.000MoS2-1T'
pseudo_dir = './pseudo/'
tprnfor = .true.
tstress = .true.
verbosity = 'high'
/
&SYSTEM
degauss = 0.01
ecutrho = 2.4000000000d+02
ecutwfc = 3.0000000000d+01
ibrav = 0
nat = 32
nosym = .false.
nspin = 2
ntyp = 3
occupations = 'smearing'
smearing = 'gaussian'
starting_magnetization(1) = 0.1
starting_magnetization(2) = 0.1
starting_magnetization(3) = 0.1
vdw_corr='grimme-d2'
tot_charge=0
/
&ELECTRONS
conv_thr = 1.D-6
electron_maxstep = 80
mixing_beta = 4.0000000000d-01
/
&ions
ion_dynamics='bfgs'
/
&cell
cell_dynamics='bfgs',
press=0.0,
press_conv_thr=0.5,
/
ATOMIC_SPECIES
Mo 95.96 Mo.pbe-spn-rrkjus_psl.0.2.UPF
Na 22.98977 Na.pbe-spn-rrkjus_psl.0.2.UPF
S 32.065 S.pbe-van_bm.UPF
ATOMIC_POSITIONS angstrom
Mo 0.000000 0.000000 3.246761
Mo 0.000000 0.000000 9.740283
Mo -1.599703 2.770765 3.246761
Mo -1.599703 2.770765 9.740283
Mo 3.199404 0.000000 3.246761
Mo 3.199404 0.000000 9.740283
Mo 1.599702 2.770765 3.246761
Mo 1.599702 2.770765 9.740283
S 0.000003 1.847175 1.660640
S 0.000003 1.847175 8.154162
S -1.599700 4.617940 1.660640
S -1.599700 4.617940 8.154162
S 3.199407 1.847175 1.660640
S 3.199407 1.847175 8.154162
S 1.599705 4.617940 1.660640
S 1.599705 4.617940 8.154162
S 1.599699 0.923590 4.832882
S 1.599699 0.923590 11.326404
S -0.000004 3.694356 4.832882
S -0.000004 3.694356 11.326404
S 4.799103 0.923590 4.832882
S 4.799103 0.923590 11.326404
S 3.199401 3.694356 4.832882
S 3.199401 3.694356 11.326404
Na 2.399553 1.385383 6.493522
Na 2.399553 1.385383 0.000000
Na 0.799851 4.156148 6.493522
Na 0.799851 4.156148 0.000000
Na -0.799851 1.385383 6.493522
Na -0.799851 1.385383 0.000000
Na -2.399554 4.156148 6.493522
Na -2.399554 4.156148 0.000000
K_POINTS automatic
6 6 3 0 0 0
CELL_PARAMETERS angstrom
6.3988100000 0.0000000000 0.0000000000
-3.1994050000 5.5415310000 0.0000000000
0.0000000000 0.0000000000 12.9870440000
I want to know how to solve this problem, thanks a lot for your help!
Regards,
Wenlong
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