[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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