[Pw_forum] electronic-phonon coupling error
Y.M.Qian
yuminqian at gmail.com
Fri Oct 23 12:35:57 CEST 2009
Hello, PWSCF users
I meet a prolem during the calculation of electronic-phonon coupling coefficient
First ,I do the 'scf' calculation with dense mesh 16X16X16,and switch on the la2F='true' to get the **.a2Fsave file
Second, I do the 'scf' calulation with spare mesh 8x8x8.
Third , I do the phonon calculation with a q-mesh 4x4x4
this is the input file for scf
&control
calculation='scf'
restart_mode='from_scratch',
pseudo_dir = '~/software/espresso-4test/pseudo',
outdir='./outscf'
nstep=60
prefix='nm-type'
tstress = .true.
tprnfor = .true.
wf_collect=.true.
/
&system
ibrav = 1, nat= 5, ntyp= 3,
celldm(1)=7.20415879,
ecutwfc = 45.0, ecutrho = 350.0,
occupations='smearing', smearing='methfessel-paxton', degauss=0.02,
/
&electrons
diagonalization='david',
conv_thr = 1.0e-7,
mixing_beta = 0.5,
/
...........
this is the input file for phonon and electron-phonon coupling
&inputph
tr2_ph=1.0d-12,
amass(1)=87.62,
amass(2)=51.9961,
amass(3)=15.9994,
prefix='nm-type',
outdir='./outscf',
fildyn='nm-type.dyn',
alpha_mix(1)=0.4,
fildvscf='scdv',
elph=.true.,
trans=.true.,
ldisp=.true.,
nq1=4, nq2=4, nq3=4
/
But the output give an errror
Mode symmetry, O_h (m-3m) point group:
omega( 1 - 3) = 73.3 [cm-1] --> T_1u G_15 G_4- I
omega( 4 - 6) = 183.3 [cm-1] --> T_1u G_15 G_4- I
omega( 7 - 9) = 302.3 [cm-1] --> T_1u G_15 G_4- I
omega( 10 - 12) = 322.1 [cm-1] --> T_2u G_25 G_5-
omega( 13 - 15) = 541.4 [cm-1] --> T_1u G_15 G_4- I
**************************************************************************
electron-phonon interaction ...
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
from lint : error # 1
cannot locate k point xk
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
p0_30378: p4_error: : 0
p0_30378: (12095.527344) net_send: could not write to fd=4, errno = 32
Is anyone know what is wrong with me ? I use the version 4.1.1 package.
many thanks
/
Y.M.Qian
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