I have encountered some trouble with importing from a PW calculation of a Si cell containing 16 atoms. After some time, I get the error message below related to qexml_read_wfc.
Code: Select all
<---> P(W) 2 Y(ambo) Ver. 5.0
<---> DBs path set to .
<---> Index file set to data-file.xml
<---> Header/K-points/Energies...done
<---> Cell data...done
<---> Atomic data...done
<---> Symmetries...[SI no]...[I yes]...[-I no]...[TR no]
<---> XC functional...Perdew, Burke & Ernzerhof(X)+Perdew, Burke & Ernzerhof(C)
<---> K-points mesh...done
<---> RL vectors...done
<01s> IGK arrays...done
<01s> Energies...done
<01s> :: Electrons : 64.00000
<01s> :: Temperature [ev]:0.9500E-3
<01s> :: Lattice factors [a.u.]: 10.23659 10.23659 10.23659
<01s> :: K-points : 151
<01s> :: Bands : 46
<01s> :: Spinor components : 1
<01s> :: Spin polarizations : 1
<01s> :: Spin orbit coupling : no
<01s> :: Symmetries [spatial]: 1
<01s> :: [T-rev]: no
<01s> :: Max WF components : 5984
<01s> :: RL vectors (WF): 7027
<01s> :: RL vectors (CHARGE): 47591
<01s> :: XC potential : Perdew, Burke & Ernzerhof(X)+Perdew, Burke & Ernzerhof(C)
<01s> :: Atomic species : 1
<01s> :: Max atoms/species : 16
<01s> == DB1 (Gvecs and more) ...done ==
<01s> == DB2 (wavefunctions) ...
[ERROR] STOP signal received while in :
[ERROR]Error in qexml_read_wfc Check version of PW data! ierr: 1
Code: Select all
&control
calculation='bands'
restart_mode='from_scratch'
prefix='bs'
pseudo_dir = '/pylon2/ct4s8ep/sneogi/timsteps/Pseudo/'
verbosity='high'
wf_collect=.true.
/
&system
ibrav= 0
nat= 16
ntyp= 1
ecutwfc = 30,
occupations='smearing',
degauss=0.005
input_dft='pbe'
london=.true.
nbnd=46
/
&electrons
conv_thr = 1.0e-9
electron_maxstep = 250,
mixing_beta=0.3
diagonalization='cg'
/
&ions
ion_dynamics = 'bfgs'
/
&cell
cell_dynamics = 'bfgs'
/
ATOMIC_SPECIES
Si 0.0 Si.pbe-rrkj.UPF
ATOMIC_POSITIONS crystal
Si 0.00000 0.00000 0.00000
Si 0.50000 0.00000 0.00000
Si 0.00000 0.50000 0.00000
Si 0.50000 0.50000 0.00000
Si 0.00000 0.00000 0.50000
Si 0.50000 0.00000 0.50000
Si 0.00000 0.50000 0.50000
Si 0.50000 0.50000 0.50000
Si 0.12500 0.12500 0.12500
Si 0.62500 0.12500 0.12500
Si 0.12500 0.62500 0.12500
Si 0.62500 0.62500 0.12500
Si 0.12500 0.12500 0.62500
Si 0.62500 0.12500 0.62500
Si 0.12500 0.62500 0.62500
Si 0.62500 0.62500 0.62500
CELL_PARAMETERS angstrom
5.4685880646456 5.4685880646456 0.0000000000000
0.0000000000000 5.4685880646456 5.4685880646456
5.4685880646456 0.0000000000000 5.4685880646456
K_POINTS crystal_b
6
0.50000 0.50000 0.50000 30 !L
0.00000 0.00000 0.00000 30 !G
0.00000 0.50000 0.50000 30 !X
0.25000 0.62500 0.62500 30 !U
0.37500 0.7500 0.37500 30 !K
0.00000 0.00000 0.00000 30 !G
Cheers,
Bjoern