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provels

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[ÇóÖú] error when running pw.x

Subspace diagonalization in iterative solution of the eigenvalue problem:
     a serial algorithm will be used


     Parallelization info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Min           0       0      0                    0        0       0
     Max           1       1      1                    5        5       5
     Sum           1       1      1                    5        5       5


%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     Error in routine allocate_fft (1):
     wrong ngm
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

     stopping ...

²»ÖªµÀÎÊÌâÔÚÄÄ  ´íÎó²»Ã÷È·  
QE ÐÂÊÖ Çó½Ì

ÔÚLOG FILE ÖУ¬
application called MPI_Abort(MPI_COMM_WORLD, 0) - process 4
application called MPI_Abort(MPI_COMM_WORLD, 0) - process 1
application called MPI_Abort(MPI_COMM_WORLD, 0) - process 3
application called MPI_Abort(MPI_COMM_WORLD, 0) - process 2
application called MPI_Abort(MPI_COMM_WORLD, 0) - process 6
application called MPI_Abort(MPI_COMM_WORLD, 0) - process 7
application called MPI_Abort(MPI_COMM_WORLD, 0) - process 5
application called MPI_Abort(MPI_COMM_WORLD, 0) - process 1


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provels: ½ð±Ò+5 2013-08-16 20:54:10
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provels

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# self-consistent calculation
#
cat > alas.scf.in << EOF
&control
    calculation='scf'
    restart_mode='from_scratch',
    tstress = .true.
    tprnfor = .true.
    prefix='alas',
    pseudo_dir = '/home/x_weisu/noback/weiwei/yunguo/raman/mos',
    outdir='/home/x_weisu/noback/weiwei/yunguo/raman/mos'
/
&system
    nosym = .false.,
    ibrav=  4, celldm(1)=0.23372 ,celldm(3) =5.03366, nat=  3, ntyp= 2,
    ecutwfc = 37
    occupations='smearing',
    smearing='mp'
    degauss=0.00367
/
&electrons
    conv_thr =  1.0d-8
    mixing_beta = 0.7
/
ATOMIC_SPECIES
  S   32.06  S.pbe-n-rrkjus_psl.0.1.UPF
  Mo  95.96  Mo.pbe-spn-rrkjus_psl.0.2.UPF
ATOMIC_POSITIONS
S  0.9999999933631344  0.0000000035897103  0.4023766108613526
S  0.9999999964301295  0.0000000066521953  0.5976233891367776
Mo 0.6666666768734000  0.3333333230914300  0.5000000000018697
K_POINTS {automatic}
6 6 1 0 0 0
EOF

mpprun /software/testing/espresso/5.0.2/build01/bin/pw.x < alas.scf.in > alas.scf.out
3Â¥2013-08-16 18:14:35
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