[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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