[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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