[Pw_forum] Problem while Reading celldm of triclinic structure

[Sanjay D. Gupta]

Dear,
Dear QE professionals,
I am running a scf  calcuation for triclinic strcture but while reading
input file it shows
"Bad data for namelist object celldm
Bad data for namelist object celldm"

But program running without any error and giving output without considering
the celldm(4) and celldm(5) from the input file.

Here with i am pasting the output portion  of reading the name list  and
input file.

**************************************************
Part of out put program


     Program PWSCF v.4.3        starts on  4Sep2011 at 14:17:47

     This program is part of the open-source Quantum ESPRESSO suite
     for quantum simulation of materials; please cite
         "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
          URL http://www.quantum-espresso.org",
     in publications or presentations arising from this work. More details
at
     http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO

     Parallel version (MPI), running on     4 processors
     R & G space division:  proc/pool =    4

     Current dimensions of program PWSCF are:
     Max number of different atomic species (ntypx) = 10
     Max number of k-points (npk) =  40000
     Max angular momentum in pseudopotentials (lmaxx) =  3
     Waiting for input...

     Subspace diagonalization in iterative solution of the eigenvalue
problem:
     a serial algorithm will be used


   Stick Mesh
   ----------
   nst =  3101,  nstw =   449, nsts =  1537
               n.st   n.stw   n.sts    n.g    n.gw   n.gs
   min         775     112     384   30335    1673   10698
   max         776     113     385   30338    1674   10713
       3101     449    1537  121343    6695   42829



     bravais-lattice index     =           14
     lattice parameter (a_0)   =       8.8896  a.u.
     unit-cell volume          =     897.7308 (a.u.)^3
     number of atoms/cell      =            6
     number of atomic types    =            3
     number of electrons       =        49.00
     number of Kohn-Sham states=           30
     kinetic-energy cutoff     =      50.0000  Ry
     charge density cutoff     =     400.0000  Ry
     convergence threshold     =      1.0E-08
     mixing beta               =       0.7000
     number of iterations used =            8  local-TF  mixing
     Exchange-correlation      =  SLA  PW   PBE  PBE (1434)
     EXX-fraction              =        0.00

     celldm(1)=   8.889603  celldm(2)=   1.241632  celldm(3)=   1.037384
     celldm(4)=   0.000000  celldm(5)=   0.000000  celldm(6)=   0.125247

     crystal axes: (cart. coord. in units of a_0)
               a(1) = (   1.000000   0.000000   0.000000 )
               a(2) = (   0.155510   1.231855   0.000000 )
               a(3) = (   0.000000   0.000000   1.037384 )

     reciprocal axes: (cart. coord. in units 2 pi/a_0)
               b(1) = (  1.000000 -0.126241  0.000000 )
               b(2) = (  0.000000  0.811784  0.000000 )
               b(3) = (  0.000000  0.000000  0.963964 )
*********************************************************************


here with i am also pasting the input file for further details.

&control
    calculation = 'scf',
    prefix='CuWO4',
    restart_mode='from_scratch',
    outdir='./'
    pseudo_dir = '/PWSCF/pseudo/',
    tstress = .true.
    tprnfor = .true.
    wf_collect = .true.
    etot_conv_thr = 1.0d-5,
    forc_conv_thr = 1.0d-4,
 /
 &system
    ibrav= 14,
    celldm(1) = 8.889603025,
    celldm(2) = 1.241632288,
    celldm(3) = 1.037383575,
    celldm(4) = -0.029264993,
    celldm(5) = -0.043078844,
    celldm(6) =  0.1252466553,
    nosym = .true.,
    nat= 6,
    ntyp= 3,
    ecutwfc = 50,
    ecutrho= 400,
    occupations= 'smearing',
    smearing= 'm-p',
    degauss= 0.05,
 /
 &electrons
     mixing_mode     = "local-TF",
     mixing_beta     =  0.700000,
     conv_thr        =  1.0d-08,
/
ATOMIC_SPECIES
Cu  63.546  Cu.pbe-n-van_ak.UPF
W   183.84  W.pbe-nsp-van.UPF
O   15.9994 O.pbe-van_ak.UPF
ATOMIC_POSITIONS (crystal)
Cu   0.4953300000E+00    0.6597600000E+00    0.2448100000E+00
W    0.2106000000E-01    0.1734800000E+00    0.2542900000E+00
O    0.2491000000E+00    0.3535000000E+00    0.4245000000E+00
O    0.2145000000E+00    0.8812000000E+00    0.4309000000E+00
O    0.7353000000E+00    0.3803000000E+00    0.9810000000E-01
O    0.7826000000E+00    0.9079000000E+00    0.5330000000E-01
K_POINTS automatic
6 6 6 0 0 0

Please suggest me more.

Waiting for positive reply.




~Best Regards
...........................................................
Sanjay D. Gupta
Research Fellow
Department of Physics,
Bhavnagar University, Bhavnagar-364 022
Gujarat, Mobile-9879666643
email:guptasanjay_56 at yahoo.co.in
...........................................................
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