Dear,<br>Dear QE professionals,<br>I am running a scf calcuation for triclinic strcture but while reading input file it shows<br>"Bad data for namelist object celldm<br>Bad data for namelist object celldm"<br><br>
But program running without any error and giving output without considering the celldm(4) and celldm(5) from the input file.<br><br>Here with i am pasting the output portion of reading the name list and input file.<br><br>
**************************************************<br>Part of out put program<br><br><br> Program PWSCF v.4.3 starts on 4Sep2011 at 14:17:47 <br><br> This program is part of the open-source Quantum ESPRESSO suite<br>
for quantum simulation of materials; please cite<br> "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);<br> URL <a href="http://www.quantum-espresso.org">http://www.quantum-espresso.org</a>", <br>
in publications or presentations arising from this work. More details at<br> <a href="http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO">http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO</a><br>
<br> Parallel version (MPI), running on 4 processors<br> R & G space division: proc/pool = 4<br><br> Current dimensions of program PWSCF are:<br> Max number of different atomic species (ntypx) = 10<br>
Max number of k-points (npk) = 40000<br> Max angular momentum in pseudopotentials (lmaxx) = 3<br> Waiting for input...<br><br> Subspace diagonalization in iterative solution of the eigenvalue problem:<br>
a serial algorithm will be used<br><br><br> Stick Mesh<br> ----------<br> nst = 3101, nstw = 449, nsts = 1537<br> <a href="http://n.st">n.st</a> n.stw n.sts n.g <a href="http://n.gw">n.gw</a> <a href="http://n.gs">n.gs</a><br>
min 775 112 384 30335 1673 10698<br> max 776 113 385 30338 1674 10713<br> 3101 449 1537 121343 6695 42829<br><br><br><br> bravais-lattice index = 14<br>
lattice parameter (a_0) = 8.8896 a.u.<br> unit-cell volume = 897.7308 (a.u.)^3<br> number of atoms/cell = 6<br> number of atomic types = 3<br> number of electrons = 49.00<br>
number of Kohn-Sham states= 30<br> kinetic-energy cutoff = 50.0000 Ry<br> charge density cutoff = 400.0000 Ry<br> convergence threshold = 1.0E-08<br> mixing beta = 0.7000<br>
number of iterations used = 8 local-TF mixing<br> Exchange-correlation = SLA PW PBE PBE (1434)<br> EXX-fraction = 0.00<br><br> <span style="color: rgb(153, 0, 0);"> <font size="4">celldm(1)= 8.889603 celldm(2)= 1.241632 celldm(3)= 1.037384</font></span><font size="4"><br style="color: rgb(153, 0, 0);">
<span style="color: rgb(153, 0, 0);"> celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.125247</span></font><br><br> crystal axes: (cart. coord. in units of a_0)<br> a(1) = ( 1.000000 0.000000 0.000000 ) <br>
a(2) = ( 0.155510 1.231855 0.000000 ) <br> a(3) = ( 0.000000 0.000000 1.037384 ) <br><br> reciprocal axes: (cart. coord. in units 2 pi/a_0)<br> b(1) = ( 1.000000 -0.126241 0.000000 ) <br>
b(2) = ( 0.000000 0.811784 0.000000 ) <br> b(3) = ( 0.000000 0.000000 0.963964 ) <br>*********************************************************************<br><br><br>here with i am also pasting the input file for further details.<br>
<br>&control<br> calculation = 'scf',<br> prefix='CuWO4',<br> restart_mode='from_scratch',<br> outdir='./'<br> pseudo_dir = '/PWSCF/pseudo/',<br> tstress = .true.<br>
tprnfor = .true.<br> wf_collect = .true.<br> etot_conv_thr = 1.0d-5,<br> forc_conv_thr = 1.0d-4,<br> /<br> &system<br> ibrav= 14,<br> celldm(1) = 8.889603025,<br> celldm(2) = 1.241632288,<br> celldm(3) = 1.037383575,<br>
celldm(4) = −0.029264993,<br> celldm(5) = −0.043078844,<br> celldm(6) = 0.1252466553,<br> nosym = .true.,<br> nat= 6,<br> ntyp= 3,<br> ecutwfc = 50,<br> ecutrho= 400,<br> occupations= 'smearing',<br>
smearing= 'm-p',<br> degauss= 0.05,<br> /<br> &electrons<br> mixing_mode = "local-TF",<br> mixing_beta = 0.700000,<br> conv_thr = 1.0d-08,<br>/<br>ATOMIC_SPECIES<br>
Cu 63.546 Cu.pbe-n-van_ak.UPF<br>W 183.84 W.pbe-nsp-van.UPF<br>O 15.9994 O.pbe-van_ak.UPF<br>ATOMIC_POSITIONS (crystal)<br>Cu 0.4953300000E+00 0.6597600000E+00 0.2448100000E+00<br>W 0.2106000000E-01 0.1734800000E+00 0.2542900000E+00<br>
O 0.2491000000E+00 0.3535000000E+00 0.4245000000E+00<br>O 0.2145000000E+00 0.8812000000E+00 0.4309000000E+00<br>O 0.7353000000E+00 0.3803000000E+00 0.9810000000E-01<br>O 0.7826000000E+00 0.9079000000E+00 0.5330000000E-01<br>
K_POINTS automatic<br>6 6 6 0 0 0<br> <br>Please suggest me more.<br><br>Waiting for positive reply.<br><br><br> <br><br clear="all">~Best Regards<br>...........................................................<br>Sanjay D. Gupta<br>
Research Fellow<br>Department of Physics,<br>Bhavnagar University, Bhavnagar-364 022<br>Gujarat, Mobile-9879666643<br><a href="mailto:email%3Aguptasanjay_56@yahoo.co.in" target="_blank">email:guptasanjay_56@yahoo.co.in</a><br>
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