Your input works for me Paolo
On Wed, May 25, 2016 at 8:58 PM, Aa Bb <[email protected]> wrote: > 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 > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum > -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
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