[QE-users] error: could not find namelist &cell
Cuocci Corrado
corrado.cuocci at gmail.com
Mon Feb 17 12:52:46 CET 2020
Running the attached input I get the error:
"could not find namelist &cell".
Why? An empty cell section is specified in the input file.
Thanks a lot,
Corrado
--
============================================
Cuocci Corrado
Istituto di Cristallografia - CNR
Via G. Amendola,122/o
70126 Bari (Italy)
tel: +390805929161
fax:+390805929170
corrado.cuocci at ic.cnr.it
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&CONTROL
! calculation='relax',
calculation='vc-relax',
prefix='azetid4_bestH',
! pseudo_dir='/home/corrado/Desktop/azetid4/upf_files',
! outdir='/home/corrado/scratch',
pseudo_dir='/raid0/users/criscc16/upf_files',
outdir='/raid0/users/criscc16/scratch',
nstep=500,
etot_conv_thr=5.D-5,
forc_conv_thr=5.D-4,
verbosity='high'
/
!CELL_PARAMETERS angstrom
! 40.2086000000 0.0000000000 0.0000000000
! 0.0000000000 5.3617600000 0.0000000000
! -0.2772231154 0.0000000000 5.3468681251
&SYSTEM
ibrav=-12,
uniqueb=.true.,
a= 40.2086,
b= 5.3618,
c= 5.3541,
cosac= -0.051778,
nat=67,
ntyp=4,
ecutwfc=38.22
!occupations='fixed',
occupations='smearing',
degauss=0.01
space_group=4,
vdw_corr = 'grimme-d3',
/
&ELECTRONS
conv_thr=1.D-6,
electron_maxstep = 200,
/
&CELL
cell_dynamics='bfgs',
/
&IONS
! ion_dynamics='bfgs',
/
ATOMIC_SPECIES
H 1.0079 H.pbe-mt_fhi.UPF
C 12.0110 C.pbe-mt_fhi.UPF
N 14.0070 N.pbe-mt_fhi.UPF
O 15.9990 O.pbe-mt_fhi.UPF
ATOMIC_POSITIONS crystal_sg
C 0.45220 -0.29450 -0.60170 1 1 1
C 0.43870 -0.02630 -0.56940 1 1 1
H 0.45580 0.10340 -0.55080 1 1 1
H 0.42160 0.02530 -0.69610 1 1 1
C 0.42500 -0.12190 -0.31830 1 1 1
H 0.43360 -0.01660 -0.18010 1 1 1
N 0.44010 -0.36740 -0.37170 1 1 1
H 0.44110 -0.50890 -0.28840 1 1 1
O 0.46680 -0.40830 -0.75200 1 1 1
C 0.38740 -0.12960 -0.31930 1 1 1
O 0.36900 -0.25020 -0.45580 1 1 1
O 0.37710 0.02690 -0.14140 1 1 1
C 0.34330 0.00550 -0.07270 1 1 1
H 0.32860 -0.01310 -0.22350 1 1 1
H 0.34100 -0.14050 0.03520 1 1 1
C 0.33380 0.24060 0.06790 1 1 1
H 0.35210 0.28670 0.18710 1 1 1
H 0.32970 0.37680 -0.05180 1 1 1
C 0.30230 0.19360 0.20970 1 1 1
H 0.28360 0.16240 0.08910 1 1 1
H 0.30580 0.04740 0.31770 1 1 1
C 0.29420 0.41980 0.37110 1 1 1
H 0.31480 0.48420 0.45270 1 1 1
H 0.28380 0.54980 0.26440 1 1 1
C 0.27020 0.34490 0.57120 1 1 1
H 0.24900 0.29310 0.48920 1 1 1
H 0.27980 0.20550 0.66870 1 1 1
C 0.26400 0.56350 0.74770 1 1 1
H 0.27960 0.55280 0.89410 1 1 1
H 0.26750 0.72090 0.65970 1 1 1
C 0.22820 0.55490 0.83380 1 1 1
H 0.21270 0.54410 0.68660 1 1 1
H 0.22560 0.40740 0.93920 1 1 1
C 0.22010 0.78890 0.98390 1 1 1
H 0.23650 0.80710 1.12440 1 1 1
H 0.22090 0.93560 0.87520 1 1 1
C 0.18520 0.76700 1.08460 1 1 1
H 0.16870 0.76270 0.94340 1 1 1
H 0.18390 0.61230 1.18100 1 1 1
C 0.17760 0.98840 1.25380 1 1 1
H 0.19220 0.98110 1.40580 1 1 1
H 0.18160 1.14430 1.16460 1 1 1
C 0.14120 0.97940 1.32570 1 1 1
H 0.12660 0.98150 1.17320 1 1 1
H 0.13750 0.82540 1.41890 1 1 1
C 0.13290 1.20370 1.48880 1 1 1
H 0.14840 1.20810 1.63610 1 1 1
H 0.13520 1.35730 1.39190 1 1 1
C 0.09710 1.18420 1.57430 1 1 1
H 0.08150 1.21580 1.43130 1 1 1
H 0.09340 1.01600 1.63900 1 1 1
C 0.09110 1.37520 1.78040 1 1 1
H 0.10910 1.36260 1.91050 1 1 1
H 0.09100 1.54320 1.70810 1 1 1
C 0.05770 1.32740 1.89750 1 1 1
H 0.05710 1.42030 2.05480 1 1 1
H 0.03960 1.38420 1.78190 1 1 1
C 0.05320 1.04850 1.95030 1 1 1
H 0.07430 0.96200 1.92750 1 1 1
H 0.04680 1.02710 2.12310 1 1 1
C 0.02610 0.93570 1.77240 1 1 1
H 0.03550 0.79440 1.68360 1 1 1
H 0.00770 0.87750 1.86990 1 1 1
C 0.01300 1.12900 1.58170 1 1 1
H 0.00360 1.26870 1.66850 1 1 1
H -0.00400 1.05380 1.47130 1 1 1
H 0.03110 1.18700 1.48450 1 1 1
K_POINTS gamma
!K_POINTS automatic
! 2 4 4 1 1 1
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