[Pw_forum] error in running pw.x in scf mode.

[mohamed makhyoun]

Dear all:

I am trying to do phonon calculation on some silver complex in solid. As a first step 

the the use of pw.x in the scf mode gave the following error:


%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     from  card_kpoints  : error #         2
      two occurrences
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
The input is included below. I appreciate any help or suggestions.

Best regard
Mohamed 

&CONTROL
                 calculation = 'scf' ,
                restart_mode = 'from_scratch' ,
                  outdir = '$TMP_DIR' ,
                  pseudo_dir = '/home/mohamed/espresso/exec/pseudo' ,
                     disk_io = 'low' ,
                   verbosity = 'default' ,
                   nstep=100 ,
                   tprnfor=.true. ,
               /
 &SYSTEM
                           ibrav=14  
                           A = 8.1664 ,
                           B = 8.4103 ,
                           C = 10.4848 ,
                       cosAB = .48285 ,
                       cosAC = .23670 ,
                       cosBC = .33604 ,
                         nat = 58,
                        ntyp = 5,
                     ecutwfc = 50. ,
                     nbnd= 106 , 
 /
 &ELECTRONS
              conv_thr=1.0D-8 ,
 /
ATOMIC_SPECIES
   Ag  107.86800  Ag.pbe-d-rrkjus.UPF 
    N   14.00700  N.pbe-rrkjus.UPF 
    O   15.99900  O.pbe-rrkjus.UPF 
    C   12.01100  C.pbe-rrkjus.UPF 
    H    1.00800  H.pbe-rrkjus.UPF 
ATOMIC_POSITIONS {crystal} 
Ag      -0.112709927   0.087193977   0.200542078
Ag       0.112709927  -0.087193977  -0.200542078
N        0.038970214  -0.113394975   0.373873350
N       -0.038970214   0.113394975  -0.373873350
N       -0.210836888   0.320473795   0.024629773
N        0.210836888  -0.320473795  -0.024629773
N       -0.346566812  -0.141338901   0.194634935
N        0.346566812   0.141338901  -0.194634935
O        0.465894055  -0.234016565  -0.490005525
O       -0.465894055   0.234016565   0.490005525
O       -0.260556713  -0.200738581  -0.116145710
O        0.260556713   0.200738581   0.116145710
O       -0.435204501  -0.227554058   0.194452751
O        0.435204501   0.227554058  -0.194452751
O       -0.227980395  -0.117943277   0.095287701
O        0.227980395   0.117943277  -0.095287701
O       -0.370301880  -0.075383782   0.294502189
O        0.370301880   0.075383782  -0.294502189
C        0.307812645  -0.236172715   0.495562045
C       -0.307812645   0.236172715  -0.495562045
C       -0.262184111  -0.364985975  -0.102413562
C        0.262184111   0.364985975   0.102413562
C        0.197520149  -0.112042887   0.387418343
C       -0.197520149   0.112042887  -0.387418343
C       -0.018470426  -0.236520568   0.466885975
C        0.018470426   0.236520568  -0.466885975
C       -0.321122130  -0.385355915  -0.208406542
C        0.321122130   0.385355915   0.208406542
C       -0.206159440   0.482723105   0.012393688
C        0.206159440  -0.482723105  -0.012393688
C        0.248213648  -0.363603164  -0.408021893
C       -0.248213648   0.363603164   0.408021893
C       -0.323408790   0.446418433  -0.194833337
C        0.323408790  -0.446418433   0.194833337
C       -0.268773432   0.301829349  -0.077007224
C        0.268773432  -0.301829349   0.077007224
C        0.083853381  -0.363193581  -0.423485237
C       -0.083853381   0.363193581   0.423485237
H        0.238545808  -0.010482339   0.309906844
H       -0.238545808   0.010482339  -0.309906844
H       -0.148089076  -0.230591681   0.451069134
H        0.148089076   0.230591681  -0.451069134
H       -0.369133736  -0.268357583  -0.297827765
H        0.369133736   0.268357583   0.297827765
H       -0.159479698   0.492875537   0.096833996
H        0.159479698  -0.492875537  -0.096833996
H        0.332539226  -0.463733893  -0.324420815
H       -0.332539226   0.463733893   0.324420815
H       -0.369559127   0.426943641  -0.275068705
H        0.369559127  -0.426943641   0.275068705
H       -0.273325896   0.169744869  -0.061624293
H        0.273325896  -0.169744869   0.061624293
H        0.033773777  -0.461122219  -0.350682505
H       -0.033773777   0.461122219   0.350682505
H       -0.243391058  -0.186728030  -0.028835874
H        0.243391058   0.186728030   0.028835874
H       -0.487685811  -0.161797721   0.423823038
H        0.487685811   0.161797721  -0.423823038
K_POINTS automatic
 1 1 1 0 0 0


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