[Pw_forum] Error during optimization

Fen Hong gm030212 at gmail.com
Tue Jan 11 02:28:26 CET 2011


Dear all,
I try to optimization Au13 with the norm-conserving pseudo-potential.
At the step 18, there is error
 "forrtl: severe (67): input statement requires too much data, unit 16, file
/home/gaomin/PWscf/outdir/iso0-free.igk2
Image              PC                Routine            Line
Source
pw.x               00000000009AA73D  Unknown               Unknown  Unknown
pw.x               00000000009A9245  Unknown               Unknown  Unknown
pw.x               0000000000941C09  Unknown               Unknown  Unknown
pw.x               00000000008DA91D  Unknown               Unknown  Unknown
pw.x               00000000008DA16A  Unknown               Unknown  Unknown
pw.x               0000000000900107  Unknown               Unknown  Unknown
pw.x               00000000008FDDEA  Unknown               Unknown  Unknown
pw.x               0000000000536B61  c_bands_                   91
c_bands.f90
pw.x               0000000000444EEA  electrons_                272
electrons.f90
pw.x               0000000000406121  MAIN__                     92
pwscf.f90
pw.x               0000000000405F7C  Unknown    forrtl: severe (67): input
statement requires too much data, unit 16, file
/home/gaomin/PWscf/outdir/iso0-free.igk4
Image              PC                Routine            Line        Source
pw.x               00000000009AA73D  Unknown               Unknown  Unknown
pw.x               00000000009A9245  Unknown               Unknown  Unknown
pw.x               0000000000941C09  Unknown               Unknown  Unknown
pw.x               00000000008DA91D  Unknown               Unknown  Unknown
pw.x               00000000008DA16A  Unknown               Unknown  Unknown
pw.x               0000000000900107  Unknown               Unknown  Unknown
pw.x               00000000008FDDEA  Unknown               Unknown  Unknown
pw.x               0000000000536B61  c_bands_                   91
c_bands.f90
pw.x               0000000000444EEA  electrons_                272
electrons.f90
pw.x               0000000000406121  MAIN__                     92
pwscf.f90
pw.x               0000000000405F7C  Unknown               Unknown  Unknown
libc.so.6          000000336601D8B4  Unknown               Unknown  Unknown
pw.x               0000000000405E89  Unknown               Unknown  Unknown
           Unknown  Unknown
libc.so.6          000000336601D8B4  Unknown               Unknown  Unknown
pw.x               0000000000405E89  Unknown               Unknown  Unknown
"
what kind of mistake can cause this error, could you give me some tips.
I also put the input here "/
&SYSTEM
  ibrav                  = 0,
  celldm(1)              = 1.D0,
  nat                    = 13,
  ntyp                   = 1,
  ecutwfc                = 40.0D0,
  ecutrho                = 160.0D0,
  nspin                  = 2,
  occupations            ='smearing',
  smearing               ='marzari-vanderbilt',
  degauss                =0.05 ,
  starting_magnetization (1) = 0.0,
/
&ELECTRONS
  conv_thr    = 1.0D-7,
  mixing_beta = 0.1D0,
  electron_maxstep  = 800,
  diagonalization   = "cg"
/
&IONS
  ds = 1.D-8,
  ion_dynamics    = "bfgs",
  bfgs_ndim       = 3,
/
ATOMIC_SPECIES
Au  196.96655   Au.UPF
ATOMIC_POSITIONS { angstrom }
  Au    0.39451550    0.29101807   -0.01848388
  Au    0.36978342   -2.46363059    0.01426611
  Au   -3.81426759   -3.77141705    5.81951444
  Au   -1.02666807   -1.03984004    1.94923625
  Au   -0.98003083    1.73499813    1.88476660
  Au   -0.99550379   -3.88019265    1.90581739
  Au   -1.12764716    4.43678528    2.09149280
  Au   -2.48256690    3.07636719    3.96306526
  Au   -2.42354338    0.31415766    3.88278451
  Au   -2.40279984   -2.42709678    3.85688771
  Au   -3.85230093   -1.04948331    5.86498215
  Au   -3.85402222    1.71997907    5.86080078
  Au   -2.41748862   -5.18993258    3.87674930
K_POINTS {Gamma}
CELL_PARAMETERS { cubic }
  25.00000  0.00000  0.00000
   0.00000  25.00000  0.00000
   0.00000  0.00000  25.00000
"
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