[Pw_forum] Fwd:

[Asha gupta]

Hi all,
  I am new to this forum. Recently, started DFT calculations. I have two
similar input files a sshown below:


FIRST ONE
&control
    calculation='vc-relax',
    pseudo_dir = '/home/waghmare/asha/pseudo/',
    outdir='/home/waghmare/asha/CeFeO/tmp/',
    tstress = .true.
    tprnfor = .true.
    prefix='CeFeO'
  /
  &system
    ibrav=0,
    nat= 23,
    ntyp=3,
    ecutwfc = 30.0,
    ecutrho = 180.0,
    occupations='smearing',
    smearing='methfessel-paxton',
    degauss=0.003,
    nbnd=110,
  /
  &electrons
    conv_thr = 1.0e-6,
    mixing_beta = 0.1,
  /
  &ions
/
  &cell
  cell_dynamics = 'damp-pr' ,
  /
ATOMIC_SPECIES
Fe 55.85    fe_lda_sc.UPF
Ce 140.116  Ce_lda_sc.UPF
O  16.00    O.pz-rrkjus.UPF
CELL_PARAMETERS
10.22   0.00  0.00
  0.00  10.22  0.00
  0.00   0.00 20.44

ATOMIC_POSITIONS (crystal)
Ce   0.000   0.000   0.000
Ce   0.000   0.000   0.500
Ce   0.000   0.500   0.250
Ce   0.000   0.500   0.750
Ce   0.500   0.000   0.250
Ce   0.500   0.000   0.750
Fe   0.500   0.500   0.500
Ce   0.500   0.500   0.000
O    0.250   0.250   0.150
O    0.250   0.250   0.625
O    0.250  -0.250   0.125
O    0.250   0.250  -0.125
O    0.250   0.250  -0.625
O   -0.250   0.250   0.125
O   -0.250   0.250   0.625
O   -0.250  -0.250   0.125
O   -0.250  -0.250   0.625
O   -0.250   0.250  -0.125
O   -0.250   0.250  -0.625
O    0.250  -0.250  -0.125
O    0.250  -0.250  -0.625
O   -0.250  -0.250  -0.125
O   -0.250  -0.250  -0.625
K_POINTS {automatic}
4  4  4  0  0  0


SECOND ONE

&control
    calculation='vc-relax',
    pseudo_dir = '/home/waghmare/asha/pseudo/',
    outdir='/home/waghmare/asha/CeMnO/tmp/',
    tstress = .true.
    tprnfor = .true.
    prefix='CeMnO'
  /
  &system
    ibrav=0,
    nat= 23,
    ntyp=3,
    ecutwfc = 30.0,
    ecutrho = 180.0,
    occupations='smearing',
    smearing='methfessel-paxton',
    degauss=0.003,
    nbnd=110,
  /
  &electrons
    conv_thr = 1.0e-6,
    mixing_beta = 0.1,
  /
  &ions
/
  &cell
  cell_dynamics = 'damp-pr' ,
  /
ATOMIC_SPECIES
Mn 54.94   Mn.pbe-sp-van.UPF
Ce 140.116  Ce_lda_sc.UPF
O  16.00    O.pz-rrkjus.UPF

CELL_PARAMETERS
10.22   0.00  0.00
  0.00  10.22  0.00
  0.00   0.00 20.44

ATOMIC_POSITIONS (crystal)
Ce   0.000   0.000   0.000
Ce   0.000   0.000   0.500
Ce   0.000   0.500   0.250
Ce   0.000   0.500   0.750
Ce   0.500   0.000   0.250
Ce   0.500   0.000   0.750
Mn   0.500   0.500   0.500
Ce   0.500   0.500   0.000
O    0.250   0.250   0.150
O    0.250   0.250   0.625
O    0.250  -0.250   0.125
O    0.250   0.250  -0.125
O    0.250   0.250  -0.625
O   -0.250   0.250   0.125
O   -0.250   0.250   0.625
O   -0.250  -0.250   0.125
O   -0.250  -0.250   0.625
O   -0.250   0.250  -0.125
O   -0.250   0.250  -0.625
O    0.250  -0.250  -0.125
O    0.250  -0.250  -0.625
O   -0.250  -0.250  -0.125
O   -0.250  -0.250  -0.625
K_POINTS {automatic}
4  4  4  0  0  0

My problem is while the first one is running properly the second one is
showing an error message like

  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     task #         0
     from readpp : error #         2
     inconsistent DFT read
  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

I am totally at loss. Is there some problem with pseudopotential file??
Please help

thanks in advance

Asha
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