[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
============================================
-------------- next part --------------
&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

-------------- next part --------------
A non-text attachment was scrubbed...
Name: azetid4_bestH.out
Type: chemical/x-gulp
Size: 907 bytes
Desc: not available
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20200217/8c6fd01e/attachment.bin>


More information about the users mailing list