[Pw_forum] from setup : error #3 in graphene computation

?nkaya Ugur Yigit e110658 at metu.edu.tr
Mon Jun 6 21:00:46 CEST 2011


Dear Users,

I have been using version 4.1.2. Recently I have been trying to obtain  
a band plot of single layer (infinite) graphene. However, although my  
scf computation was successful, band calculation has given the  
following output. I also attached my input files for scf and band  
calculations. What could be the reason?

Program PWSCF     v.4.1.2  starts ...
      Today is  6Jun2011 at 18:29: 6

      For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW

      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...
      file C.pz-rrkjus.UPF: wavefunction(s)  2S renormalized

      Atomic positions and unit cell read from directory:
      /root/tmp/graphene.save/
      Failed to open directory or to read data file! Using input  
atomic positions and unit cell


   
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
      from setup  : error #         3
      problem reading ef from file /root/tmp/graphene.save
   
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

      stopping ...

-------------------
Regards,
Ugur Yigit Inkaya
Ph.D Student
Dept. of Physics,
Middle East Technical University,
Ankara, Turkey



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-------------- next part --------------
&CONTROL
                 calculation = 'scf' ,
                restart_mode = 'from_scratch' ,
                   prefix='graphene',
                      outdir = '/root/tmp' ,
                  pseudo_dir = '/home/yigit/pwscf/espresso-4.1.2/pseudo' ,
 /
 &SYSTEM
                       ibrav = 4,
                   celldm(1) = 4.608737,
                   celldm(3) = 4.536666,
                         nat = 2,
                        ntyp = 1,
                     ecutwfc = 60.D0 ,
 /
 &ELECTRONS
                    conv_thr = 1.D-8 ,
                 mixing_beta = 0.3D0 ,
 /
ATOMIC_SPECIES
    C   12.00000  C.pz-rrkjus.UPF
ATOMIC_POSITIONS crystal
    C      0.000000000    0.000000000    0.000000000    1  1  1
    C      0.333333333   -0.333333333    0.000000000    1  1  1
K_POINTS automatic
  22 22 1   0 0 0
-------------- next part --------------
&CONTROL
                 calculation = 'bands' ,
                   prefix='graphene',
                  restart_mode='from_scratch', 
                      outdir = '/root/tmp' ,
                  pseudo_dir = '/home/yigit/pwscf/espresso-4.1.2/pseudo' ,
 /
 &SYSTEM
                       ibrav = 4,
                   celldm(1) = 4.608737,
                   celldm(3) = 4.536666,
                         nat = 2,
                        ntyp = 1,
                     ecutwfc = 60.D0 ,
                        nbnd = 12,
 /
 &ELECTRONS
 /
ATOMIC_SPECIES
    C   12.00000  C.pz-rrkjus.UPF
ATOMIC_POSITIONS crystal
    C      0.000000000    0.000000000    0.000000000 1 1 1     
    C      0.333333333   -0.333333333    0.000000000 1 1 1   
K_POINTS crystal
101
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   0.120000000    0.000000000    0.000000000      0.100000000
   0.110000000    0.000000000    0.000000000      0.100000000
   0.100000000    0.000000000    0.000000000      0.100000000
   0.090000000    0.000000000    0.000000000      0.100000000
   0.080000000    0.000000000    0.000000000      0.100000000
   0.070000000    0.000000000    0.000000000      0.100000000
   0.060000000    0.000000000    0.000000000      0.100000000
   0.050000000    0.000000000    0.000000000      0.100000000
   0.040000000    0.000000000    0.000000000      0.100000000
   0.030000000    0.000000000    0.000000000      0.100000000
   0.020000000    0.000000000    0.000000000      0.100000000
   0.010000000    0.000000000    0.000000000      0.100000000 


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