[QE-users] Problem in phonon calculation with version 6.2

[黄志硕]

Dear PW users,

I am doing phonon calculation with split mode with quantum espresso 6.2. But, I always get the following error:

#########################
     Error in routine openfilq (1):
     file K3C60.wfc not found
#########################

I have checked that in the input file of phonon calculation the correct PRIFEX is given, however, with quantum espresso 5.2 version, it works well.

Could any give me any hints. I will appreciate it. 

The input of scf calculation and ph calculation are listed below:

##########################
&control
    calculation = 'scf'
    restart_mode='from_scratch',
    prefix='K3C60',
    pseudo_dir ='./',
    tstress = .true.
    tprnfor = .true.
    pseudo_dir ='./',
    outdir ='./'
 /
 &system
    ibrav= 2,
    celldm(1) = 26.9097,
    nat= 63, ntyp= 2,
    ecutwfc =10,
    ecutrho =40
  occupations='smearing',
  smearing='gaussian', degauss=0.010
 /
 &electrons
    mixing_beta = 0.7
 /
ATOMIC_SPECIES
 C  12  C.pz-mt-norel.UPF
 K  39.1  K.pz-mt.UPF
ATOMIC_POSITIONS (angstrom)
C        1.160083498   3.011808139   1.415645663
C        0.716766428   2.292118251   2.576660044
C       -0.716766428   2.292118251   2.576660044
C       -1.160083498   3.011808139   1.415645663
C        0.000000000   3.467282122   0.701474358
C        0.701474193   0.000000319   3.467281372
C        1.415645793   1.160083071   3.011807894
C        2.576659954   0.716766724   2.292117951
C        2.576659954  -0.716766868   2.292117535
C        1.415645793  -1.160083632   3.011808151
C       -2.576659954   0.716766724   2.292117951
C       -1.415645793   1.160083071   3.011807894
C       -0.701474193   0.000000319   3.467281372
C       -1.415645793  -1.160083632   3.011808151
C       -2.576659954  -0.716766868   2.292117535
C       -2.292117746   2.576660342  -0.716766616
C       -2.292117746   2.576659926   0.716766976
C       -3.011807657   1.415645511   1.160083235  
C       -3.467281946   0.701474152   0.000000101  
C       -3.011807657   1.415645254  -1.160083468  
C        1.160083498   3.011807906  -1.415645103  
C       -0.000000000   3.467281473  -0.701474471  
C       -1.160083498   3.011807906  -1.415645103  
C       -0.716766428   2.292117761  -2.576660750  
C        0.716766428   2.292117761  -2.576660750  
C        3.011807657   1.415645511   1.160083235  
C        2.292117746   2.576659926   0.716766976  
C        2.292117746   2.576660342  -0.716766616  
C        3.011807657   1.415645254  -1.160083468  
C        3.467281946   0.701474152   0.000000101  
C        2.292117746  -2.576660342   0.716766616  
C        3.011807657  -1.415645254   1.160083468  
C        3.467281946  -0.701474152  -0.000000101  
C        3.011807657  -1.415645511  -1.160083235  
C        2.292117746  -2.576659926  -0.716766976  
C       -1.160083498  -3.011807906   1.415645103  
C       -0.716766428  -2.292117761   2.576660750  
C        0.716766428  -2.292117761   2.576660750  
C        1.160083498  -3.011807906   1.415645103  
C       -0.000000000  -3.467281473   0.701474471  
C       -3.467281946  -0.701474152  -0.000000101  
C       -3.011807657  -1.415645254   1.160083468  
C       -2.292117746  -2.576660342   0.716766616  
C       -2.292117746  -2.576659926  -0.716766976  
C       -3.011807657  -1.415645511  -1.160083235  
C       -1.415645793   1.160083632  -3.011808151  
C       -2.576659954   0.716766868  -2.292117535  
C       -2.576659954  -0.716766724  -2.292117951  
C       -1.415645793  -1.160083071  -3.011807894  
C       -0.701474193  -0.000000319  -3.467281372  
C        2.576659954  -0.716766724  -2.292117951  
C        2.576659954   0.716766868  -2.292117535  
C        1.415645793   1.160083632  -3.011808151  
C        0.701474193  -0.000000319  -3.467281372  
C        1.415645793  -1.160083071  -3.011807894  
C        1.160083498  -3.011808139  -1.415645663  
C        0.000000000  -3.467282122  -0.701474358  
C       -1.160083498  -3.011808139  -1.415645663  
C        0.000000000  -3.467282122  -0.701474358
C       -1.160083498  -3.011808139  -1.415645663
C       -0.716766428  -2.292118251  -2.576660044
C        0.716766428  -2.292118251  -2.576660044
K       -7.120000000  -0.000000000  -0.000000000
K       -3.560000000   3.560000000  -3.560000000
K       -3.560000000  -3.560000000  -3.560000000
K_POINTS automatic
1 1 1  0 0 0
##########################

##########################
Phonon of K3C60
 &inputph
  tr2_ph=1.0d-6,
  niter_ph=5,
  prefix='K3C60',
  ldisp=.true.
  nq1=2, nq2=2, nq3=2
  start_q=2
  last_q=2
  amass(1)=12
  amass(2)=39.1
  outdir='./',
  fildyn='K3C60.dynG',
  reduce_io = .true.
 /
##########################

Best regards
Zhishuo Huang

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