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:
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???? from? card_kpoints? : error #???????? 2
????? two occurrences
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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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