<span class="gmail_quote"></span>Hi all,<br>  I am new to this forum. Recently, started DFT calculations. I have two<br> similar input files a sshown below:<br> <br> <br><span style="font-weight: bold; text-decoration: underline;"> FIRST ONE</span><br>
 &control<br>    calculation='vc-relax',<br>    pseudo_dir = '/home/waghmare/asha/pseudo/',<br>    outdir='/home/waghmare/asha/CeFeO/tmp/',<br>    tstress = .true.<br>    tprnfor = .true.<br>    prefix='CeFeO'<br>
  /<br>  &system<br>    ibrav=0,<br>    nat= 23,<br>    ntyp=3,<br>    ecutwfc = 30.0,<br>    ecutrho = 180.0,<br>    occupations='smearing',<br>    smearing='methfessel-paxton',<br>    degauss=0.003,<br>
    nbnd=110,<br>  /<br>  &electrons<br>    conv_thr = 1.0e-6,<br>    mixing_beta = 0.1,<br>  /<br>  &ions<br> /<br>  &cell<br>  cell_dynamics = 'damp-pr' ,<br>  /<br> ATOMIC_SPECIES<br> Fe 55.85    fe_lda_sc.UPF<br>
 Ce 140.116  Ce_lda_sc.UPF<br> O  16.00    O.pz-rrkjus.UPF<br> CELL_PARAMETERS<br> 10.22   0.00  0.00<br>  0.00  10.22  0.00<br>  0.00   0.00 20.44<br> <br> ATOMIC_POSITIONS (crystal)<br> Ce   0.000   0.000   0.000<br> Ce   0.000   0.000   0.500<br>
 Ce   0.000   0.500   0.250<br> Ce   0.000   0.500   0.750<br> Ce   0.500   0.000   0.250<br> Ce   0.500   0.000   0.750<br> Fe   0.500   0.500   0.500<br> Ce   0.500   0.500   0.000<br> O    0.250   0.250   0.150<br> O    0.250   0.250   0.625<br>
 O    0.250  -0.250   0.125<br> O    0.250   0.250  -0.125<br> O    0.250   0.250  -0.625<br> O   -0.250   0.250   0.125<br> O   -0.250   0.250   0.625<br> O   -0.250  -0.250   0.125<br> O   -0.250  -0.250   0.625<br> O   -0.250   0.250  -0.125<br>
 O   -0.250   0.250  -0.625<br> O    0.250  -0.250  -0.125<br> O    0.250  -0.250  -0.625<br> O   -0.250  -0.250  -0.125<br> O   -0.250  -0.250  -0.625<br> K_POINTS {automatic}<br> 4  4  4  0  0  0<br> <br> <br><span style="font-weight: bold; text-decoration: underline;"> SECOND ONE</span><br>
 <br> &control<br>    calculation='vc-relax',<br>    pseudo_dir = '/home/waghmare/asha/pseudo/',<br>    outdir='/home/waghmare/asha/CeMnO/tmp/',<br>    tstress = .true.<br>    tprnfor = .true.<br>
    prefix='CeMnO'<br>  /<br>  &system<br>    ibrav=0,<br>    nat= 23,<br>    ntyp=3,<br>    ecutwfc = 30.0,<br>    ecutrho = 180.0,<br>    occupations='smearing',<br>    smearing='methfessel-paxton',<br>
    degauss=0.003,<br>    nbnd=110,<br>  /<br>  &electrons<br>    conv_thr = 1.0e-6,<br>    mixing_beta = 0.1,<br>  /<br>  &ions<br> /<br>  &cell<br>  cell_dynamics = 'damp-pr' ,<br>  /<br> ATOMIC_SPECIES<br>
 Mn 54.94   Mn.pbe-sp-van.UPF<br> Ce 140.116  Ce_lda_sc.UPF<br> O  16.00    O.pz-rrkjus.UPF<br> <br> CELL_PARAMETERS<br> 10.22   0.00  0.00<br>  0.00  10.22  0.00<br>  0.00   0.00 20.44<br> <br> ATOMIC_POSITIONS (crystal)<br>
 Ce   0.000   0.000   0.000<br> Ce   0.000   0.000   0.500<br> Ce   0.000   0.500   0.250<br> Ce   0.000   0.500   0.750<br> Ce   0.500   0.000   0.250<br> Ce   0.500   0.000   0.750<br> Mn   0.500   0.500   0.500<br> Ce   0.500   0.500   0.000<br>
 O    0.250   0.250   0.150<br> O    0.250   0.250   0.625<br> O    0.250  -0.250   0.125<br> O    0.250   0.250  -0.125<br> O    0.250   0.250  -0.625<br> O   -0.250   0.250   0.125<br> O   -0.250   0.250   0.625<br> O   -0.250  -0.250   0.125<br>
 O   -0.250  -0.250   0.625<br> O   -0.250   0.250  -0.125<br> O   -0.250   0.250  -0.625<br> O    0.250  -0.250  -0.125<br> O    0.250  -0.250  -0.625<br> O   -0.250  -0.250  -0.125<br> O   -0.250  -0.250  -0.625<br> K_POINTS {automatic}<br>
 4  4  4  0  0  0<br> <br> My problem is while the first one is running properly the second one is<br> showing an error message like<br> <br>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
     task #         0<br>     from readpp : error #         2<br>     inconsistent DFT read<br>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br> <br> I am totally at loss. Is there some problem with pseudopotential file??<br>
 Please help<br> <br> thanks in advance<br> <br>Asha<br> <br> <br>