[Pw_forum] so large magnitude in phonon calculation
Fanshun-Meng
mfshun1013 at gmail.com
Tue Mar 23 05:51:37 CET 2010
Dear ESPRESSO Users:
these days, when i used pw.x and ph.x to find the phonon frequencies of a
molecular at gamma point, met a serious problem:
if I use "occupied = smearing" in SCF calculation, a part of the ph.x
output file as follows:
\# Pert. # 1: Fermi energy shift (Ry) = 0.1232E+13 0.1115E+11
if I use "occupied = tetrahedra" in SCF calculation, a part of the ph.x
output file as follows:
# Pert. # 1: Fermi energy shift (Ry) = 0.4332E+44 0.1115E+47
no matter which occupied methods were used, why the Fermi energy shift is so
large(E11 or E45)?
or I make a mistake?
thank you!
my SCF input file:
&CONTROL
calculation = 'scf' ,
outdir = './result/' ,
wfcdir = './result/' ,
pseudo_dir = './espresso-4.1.2/pseudo/' ,
prefix = 'ag2h2s' ,
nstep = 300 ,
/
&SYSTEM
ibrav = 0,
celldm(1) = 28.343722662,
nat = 5,
ntyp = 3,
ecutwfc = 40 ,
ecutrho = 320 ,
occupations = 'tetrahedra' ,
degauss = 0.03 ,
smearing = 'fermi-dirac' ,
/
&ELECTRONS
/
CELL_PARAMETERS cubic
1.000000000 0.000000000 0.000000000
0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 1.000000000
ATOMIC_SPECIES
Ag 107.86800 Ag.pbe-d-rrkjus.UPF
S 32.07000 S.pbe-van_bm.UPF
H 1.00800 H.pbe-van_bm.UPF
ATOMIC_POSITIONS angstrom
Ag 6.783586392 7.506654156 7.504688044
Ag 9.369904699 7.525335176 7.518919416
S 4.245485150 7.495289160 7.482481411
H 4.063583478 7.391786920 8.822219040
H 4.080059280 8.840841587 7.518732089
K_POINTS automatic
1 1 1 0 0 0
my phonons PH.X input file:
phono of h2s at Gamma
&INPUTPH
outdir = ./result/' ,
prefix = 'ag2h2s' ,
fildyn = 'ag2h2s.dynG' ,
ldisp = .false.,
trans = .true.,
tr2_ph = 1.0E-14 ,
/
0.0 0.0 0.0
--
Fanshun-Meng
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