[Pw_forum] paw
Aa Bb
dihi6213 at gmail.com
Wed May 25 20:58:52 CEST 2016
Dear all,
running pw.x with PAW PPs return this error. Can anyone explain why?
# WARNING: there are pending errors
# PENDING ERROR (ierr=1)
# ERROR IN: iotk_open_write (iotk_files.f90:341)
# CVS Revision: 1.20
# Error opening file
unit=90000
file=/home/mahdi/espresso/pseudo/.x
binary=F
new=F
iostat=2
# FROM IOTK LIBRARY, VERSION 1.2.0
# UNRECOVERABLE ERROR (ierr=3)
# ERROR IN: iotk_getline (iotk_scan.f90:947)
# CVS Revision: 1.23
#
iostat=-1
# ERROR IN: iotk_scan_tag (iotk_scan.f90:593)
# CVS Revision: 1.23
# ERROR IN: iotk_scan (iotk_scan.f90:821)
# CVS Revision: 1.23
# ERROR IN: iotk_scan_end (iotk_scan.f90:241)
# CVS Revision: 1.23
# foundl
below is my scf.in
&CONTROL
calculation = 'scf' ,
restart_mode = 'from_scratch' ,
etot_conv_thr = 1.0E-6 ,
forc_conv_thr = 1.0D-6 ,
outdir= '/home/mahdi/Desktop/project/1-supercell/pbepaw/out',
pseudo_dir = '/home/mahdi/Desktop/project/1-supercell/pbepaw/ps',
tprnfor = .true.
tstress = .true.
/
&SYSTEM
ibrav = 4,
celldm(1) = 9.459 ,
celldm(3) = 2.99 ,
nbnd = 20,
nat = 7,
ntyp = 2,
ecutwfc = 40 ,
ecutrho = 400 ,
occupations = 'smearing' ,
degauss = 0.01 ,
smearing= 'gaussian',
/
&ELECTRONS
conv_thr = 1.D-6 ,
/
ATOMIC_SPECIES
C 12.0107 C.pbe-n-kjpaw_psl.0.1.UPF,
N 14.00674 N.pbe-n-kjpaw_psl.0.1.UPF,
ATOMIC_POSITIONS (angstrom)
C 2.5028 0.0 7.5
N 1.2514 0.7225 7.5
N 3.7542 0.7225 7.5
C 1.2514 2.1675 7.5
N 0.0 2.89 7.5
N 2.5028 2.89 7.5
C 3.7542 2.1675 7.5
K_POINTS {automatic}
6 6 1 0 0 0
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