[Pw_forum] request - Ni-Zn ferrite

Tue Jul 21 15:46:02 CEST 2015

Hello, 
I did experimental work on Ni-Zn ferrite systems for 10years and now i am interested in doing DFT calculations.i am very new to quantum espresso and installed espresso-5.2 recently on y laptop.i tried to write input file for NiZn  ferrite after reading some samples files on Fe, FeO, Ni, NiO etc.but i am getting error when i tried to run NiZn ferrite fileProgram PWSCF v.5.2.0 starts on 21Jul2015 at 19: 7:26 

     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/quote

     Serial version
     Waiting for input...
     Reading input from standard input
Warning: card          O     7.41521    7.41521    3.21396 ignored
Warning: card          O     3.08792    3.08792    7.28917 ignored

     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
               file Fe.pbe-nd-rrkjus.UPF: wavefunction(s)  4S renormalized
               file Fe.pbe-nd-rrkjus.UPF: wavefunction(s)  4S renormalized

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     Error in routine read_ncpp (3):
     pseudo file is empty or wrong
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

     stopping ...
here is my input file
 &CONTROL
                 calculation = 'scf' ,
                restart_mode = 'from_scratch' ,
                  wf_collect = .true. ,
                      outdir = '/home/mcv/build/qe/' ,
                      wfcdir = '/home/mcv/build/qe/' ,
                  pseudo_dir = '/home/mcv/build/qe/espresso-5.2.0/pseudo/' ,
                      prefix = 'Ni-Zn' ,
                 lkpoint_dir = .true. ,
                     disk_io = 'low' ,
                   verbosity = 'low' ,
 /
 &SYSTEM
                       ibrav = 2,
                   celldm(1) = 8.4025,
                         nat = 56,
                        ntyp = 5,
                     ecutwfc = 90 ,
                     ecutrho = 360 ,
                 occupations = 'smearing' ,
                     degauss = 0.02 ,
                    smearing = 'marzari-vanderbilt' ,
                       nspin = 2 ,
   starting_magnetization(1) = 0.5,
   starting_magnetization(2) = 0.1,
 /
 &ELECTRONS
           scf_must_converge = .true. ,
                 mixing_mode = 'plain' ,
                 mixing_beta = 0.5 ,
             diagonalization = 'cg' ,
 /
ATOMIC_SPECIES
  FeT   55.84500  Fe.pbe-nd-rrkjus.UPF 
  FeO   55.84500  Fe.pbe-nd-rrkjus.UPF 
   ZnT   65.38200  Zn.pbe-d-hgh.UPF 
   NiO   58.69340  Ni.pbe-nd-rrkjus.UPF 
    O   15.99940  O.pbe-rrkjus.UPF 
ATOMIC_POSITIONS {angstrom}

       ZnT     0.00000    0.00000    0.00000
       FeT     0.00000    0.00000    0.00000
       FeO     5.25156    5.25156    5.25156
       NiO     5.25156    5.25156    5.25156
         O     3.21396    3.21396    3.21396
       ZnT    -0.00000    4.20125    4.20125
       ZnT     4.20125    4.20125    0.00000
       ZnT     4.20125   -0.00000    4.20125
       ZnT     6.30187    2.10062    6.30188
       ZnT     2.10062    2.10062    2.10063
       ZnT     2.10062    6.30187    6.30188
       ZnT     6.30187    6.30188    2.10063
       FeO     3.15094    7.35219    1.05031
       FeO     7.35219    1.05031    3.15094
       FeO     1.05031    3.15094    7.35219
       FeO     7.35219    3.15094    1.05031
       FeO     3.15094    1.05031    7.35219
       FeO     1.05031    7.35219    3.15094
       FeO     5.25156    1.05031    1.05031
       FeO     3.15094    3.15094    5.25156
       FeO     7.35219    5.25156    7.35219
       FeO     7.35219    7.35219    5.25156
       FeO     3.15094    5.25156    3.15094
       FeO     1.05031    5.25156    1.05031
       FeO     5.25156    3.15094    3.15094
       FeO     5.25156    7.35219    7.35219
       FeO     1.05031    1.05031    5.25156
         O     5.18854    0.98729    7.41521
         O     0.98729    7.41521    5.18854
         O     7.41521    5.18854    0.98729
         O     1.11333    5.31458    3.08792
         O     7.28917    7.28917    7.28917
         O     5.31458    3.08792    1.11333
         O     3.08792    1.11333    5.31458
         O     5.31458    1.11333    3.08792
         O     1.11333    3.08792    5.31458
         O     3.08792    5.31458    1.11333
         O     0.98729    5.18854    7.41521
         O     5.18854    7.41521    0.98729
         O     7.41521    0.98729    5.18854
         O     3.21396    7.41521    7.41521
         O     5.18854    5.18854    3.21396
         O     0.98729    3.21396    0.98729
         O     1.11333    1.11333    7.28917
         O     7.28917    3.08792    3.08792
         O     5.31458    7.28917    5.31458
         O     5.31458    5.31458    7.28917
         O     1.11333    7.28917    1.11333
         O     0.98729    0.98729    3.21396
         O     5.18854    3.21396    5.18854
         O     7.41521    3.21396    7.41521
         O     3.21396    5.18854    5.18854
         O     3.08792    7.28917    3.08792
         O     7.28917    1.11333    1.11333
         O     7.28917    5.31458    5.31458
         O     3.21396    0.98729    0.98729
         O     7.41521    7.41521    3.21396
         O     3.08792    3.08792    7.28917
K_POINTS automatic 
  4 4 4   0 0 0 

please help me to know where i did wrong.
thanking you
kind regards Chaitanya Varma M Assistant ProfessorDepartment of PhysicsGITGITAM UniversityIndia
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