[Pw_forum] A quesion on phonon calculation
高强
gaoq13 at lzu.edu.cn
Sat May 16 09:18:32 CEST 2015
Dear all
I am using ph.x to do phonon calculations. But when I am doing calculations, the programme reported a problem.
At line 104 of file ef_shift.f90 (unit = 6, file = 'stdout')
Fortran runtime error: Expected REAL for item 3 in formatted transfer, got INTEGER
(5x,"Pert. #",i3,": Fermi energy shift (Ry) =", 2es15.4)
The scf.in file is as following:
&control
calculation='scf'
restart_mode='from_scratch',
prefix='si'
pseudo_dir = './',
outdir='./'
/
&SYSTEM
ibrav = 4,
celldm(1) = 8.0502333260928,
celldm(3) = 4.6948356807512,
nat = 7,
ntyp = 2,
ecutwfc = 30 ,
ecutrho = 300 ,
occupations = 'smearing' ,
degauss = 0.02 ,
smearing = 'gaussian' ,
/
&ELECTRONS
diagonalization = 'david'
conv_thr = 1.0d-8
mixing_beta = 0.7 ,
/
ATOMIC_SPECIES
C 12.01100 C.pbe-van_ak.UPF
Li 6.91400 Li.pbe-n-van.UPF
ATOMIC_POSITIONS alat
Li 0.000000000 0.000000000 0.458863123
C 0.336574542 -0.000000000 -0.000000000
C -0.336574542 -0.000000000 0.000000000
C 0.168287271 0.291482104 -0.000000000
C 0.168287271 -0.291482104 0.000000000
C -0.168287271 0.291482104 -0.000000000
C -0.168287271 -0.291482104 0.000000000
K_POINTS automatic
6 6 1 1 1 1
Now is the elph.in file
Electron-phonon coefficients for Al
&inputph
tr2_ph=1.0d-8,
prefix='si',
fildvscf='aldv',
amass(1)=6.91400,
amass(2)=12.01100,
outdir='./',
fildyn='al.dyn',
electron_phonon='interpolated',
el_ph_sigma=0.05,
el_ph_nsigma=10,
trans=.true.,
ldisp=.true.
nq1=3, nq2=3, nq3=1
/
~
~
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