[Pw_forum] forrtl: severe (59)

潘登 panda.deng.pan at gmail.com
Fri Mar 13 13:25:22 CET 2009


Dear all users,
   When I was about to calculate the fermisurface, after it have done
a nscf run, it gave the error message like this in the turn of which
bands_FS.x should be run:

forrtl: severe (59): list-directed I/O syntax error, unit 5, file stdin

  I have no idea what happened.And my inputs for the bands_FS.x.

input_FS
16   23
11.6147
LaFeAsO
10  10  10
 1.000000  0.000000  0.000000
 0.000000  1.000000  0.000000
 0.000000  0.000000  0.461340

and another input is the output of the nscf run, here is the input of
nscf running.

 &control
     calculation = 'nscf'
     prefix='LaFeAsO',
     pseudo_dir = '/disk2/xgwan/Quantum-Espresso/espresso-4.0.3/pseudo/',
     outdir='/disk2/xgwan/tmp/'
 /
 &system
     ibrav=6,
     celldm(1)=7.6232,
     celldm(3)=2.1676,
     nat=8,
     ntyp=4,
     ecutwfc = 40.0,
     ecutrho = 300.0,
     occupations= 'smearing'
     degauss = 0.03
     smearing = 'marzari-vanderbilt'
 /
 &electrons
     mixing_beta = 0.7
     conv_thr =  1.0d-11
 /
ATOMIC_SPECIES
 La 57.0 La.pbe-nsp-van.UPF
 Fe 28.0 Fe.pbe-sp-van.UPF
 As 33.0 As.pbe-n-van.UPF
 O  16.0 O.pbe-rrkjus.UPF
ATOMIC_POSITIONS {crystal}
 La 0.25 0.25 0.14134
 La 0.75 0.75 0.85866
 Fe 0.75 0.25 0.5
 Fe 0.25 0.75 0.5
 As 0.25 0.25 0.65166
 As 0.75 0.75 0.34834
 O  0.75 0.25 0.0
 O  0.25 0.75 0.0
K_POINTS
  1331
    0.000000    0.000000    0.000000  1.00
    0.000000    0.000000    0.046134  1.00
    0.000000    0.000000    0.092268  1.00
    0.000000    0.000000    0.138402  1.00
    0.000000    0.000000    0.184536  1.00
I omitted others K_points here which is generated by kvecs_FS.x.
I am appraciate for any suggest and comment.

Have a nice day.
Pan Deng
Nanjing University



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