[Pw_forum] starting and expecting charges are differ when using ph.x
Peng Tao
ptao10b at imr.ac.cn
Mon May 28 05:11:36 CEST 2012
Dear all,
I'm trying to calculate the phonon dispersion of charged system. I set tot_charge=0.5, and phonon calculation is executed after scf run. And an error occurs as follows:
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.04 Mb ( 286, 10)
NL pseudopotentials 0.10 Mb ( 286, 24)
Each V/rho on FFT grid 0.61 Mb ( 40000)
Each G-vector array 0.06 Mb ( 8439)
G-vector shells 0.03 Mb ( 3989)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 0.17 Mb ( 286, 40)
Each subspace H/S matrix 0.02 Mb ( 40, 40)
Each <psi_i|beta_j> matrix 0.00 Mb ( 24, 10)
The potential is recalculated from file :
./trat/_ph0/e_q2/e.save/charge-density.dat
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
from potinit : error # 1
starting and expected charges differ
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
What's wrong with it?
Here are my scf and phonon input files:
&CONTROL
prefix='e',
calculation = "scf",
tstress=.true.
wf_collect=.true.
tprnfor=.true.
forc_conv_thr=1.0D-5,
pseudo_dir = "./",
outdir = "./trat/",
/
&SYSTEM
ibrav = 6,
celldm(1)=35,
celldm(3)=0.153,
nat = 6,
ntyp = 2,
ecutwfc = 30.80
ecutrho = 300.0
occupations = "smearing",
smearing = "gaussian",
degauss = 0.03D0,
tot_charge = 0.5
/
&ELECTRONS
mixing_beta = 0.3D0,
conv_thr = 1.D-10,
/
ATOMIC_SPECIES
......
ATOMIC_POSITIONS crystal
......
K_POINTS AUTOMATIC
1 1 80 0 0 0
-------------------------------------------------
-------------------------------------------------
phonon for **
&inputph
tr2_ph=1.0d-14,
prefix='e',
fildvscf='edv',
outdir='./trat/',
fildyn='e.dyn',
trans=.true.,
ldisp=.true.,
nq1=1, nq2=1, nq3=5
/
Thank you very much!
Warmest regards,
Plato Tao
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