[Pw_forum] phonon life time calculation
Tribhuwan Pandey
tribhuwan.physics at gmail.com
Sun Nov 27 06:07:35 CET 2011
Hi all
I am doing phonon life time calculation for Silicon on a 2*2*2
supercell using Quantum Espresso.In phonon calculation at gamma point my
Calculation is showing some error.
My Scf calculation input file is
&control
calculation='scf'
restart_mode='from_scratch',
!pseudo_dir='directory where ps
!outdir='directory where large files are written/'
pseudo_dir='./',
outdir='./',
prefix='PH',
!ldisp=.true.
/
&system
ibrav=0,
celldm(1)=20.40,
nat=64, ntyp=1,
ecutwfc =24.0
/
&electrons
conv_thr = 1.0d-8
mixing_beta = 0.7
/
CELL_PARAMETERS
1.00 0.00 0.00
l
calculation='scf'
restart_mode='from_scratch',
!pseudo_dir='directory where ps
!outdir='directory where large files are written/'
pseudo_dir='./',
outdir='./',
prefix='PH',
!ldisp=.true.
/
&system
ibrav=0,
celldm(1)=20.40,
nat=64, ntyp=1,
ecutwfc =24.0
/
&electrons
conv_thr = 1.0d-8
mixing_beta = 0.7
/
CELL_PARAMETERS
"si.scf.in" [converted] 94L, 1711C 1,1
Top
0.00 1.00 0.00
0.00 0.00 1.00
ATOMIC_SPECIES
Si 28.0855 Si.vbc.UPF
ATOMIC_POSITIONS
Si 0.25 0 0.25
Si 0.75 0 0.25
Si 0.25 0.5 0.25
Si 0.75 0.5 0.25
Si 0.25 0 0.75
Si 0.75 0 0.75
Si 0.25 0.5 0.75
Si 0.75 0.5 0.75
Si 0 0.25 0.25
Si 0.5 0.25 0.25
Si 0 0.75 0.25
Si 0.5 0.75 0.25
Si 0 0.25 0.75
Si 0.5 0.25 0.75
Si 0 0.75 0.75
Si 0.5 0.75 0.75
Si 0.125 0.125 0.125
Si 0.625 0.125 0.125
Si 0.125 0.625 0.125
Si 0.625 0.625 0.125
Si 0.125 0.125 0.625
Si 0.625 0.125 0.625
Si 0.125 0.625 0.625
Si 0.625 0.625 0.625
Si 0.125 0.375 0.375
Si 0.625 0.375 0.375
Si 0.125 0.875 0.375
Si 0.625 0.875 0.375
Si 0.125 0.375 0.875
Si 0.625 0.375 0.875
Si 0.125 0.875 0.875
Si 0.625 0.875 0.875
Si 0.375 0.375 0.125
Si 0.875 0.375 0.125
Si 0.375 0.875 0.125
Si 0.875 0.875 0.125
Si 0.375 0.375 0.625
Si 0.875 0.375 0.625
Si 0.375 0.875 0.625
Si 0.875 0.875 0.625
Si 0.375 0.125 0.375
Si 0.875 0.125 0.375
Si 0.375 0.625 0.375
Si 0.875 0.625 0.375
Si 0.375 0.125 0.875
Si 0.875 0.125 0.875
Si 0.375 0.625 0.875
Si 0.875 0.625 0.875
Si 0 0 0
Si 0.5 0 0
Si 0 0.5 0
Si 0.5 0.5 0
Si 0 0 0.5
Si 0.5 0 0.5
Si 0 0.5 0.5
Si 0.5 0.5 0.5
Si 0.25 0.25 0
Si 0.75 0.25 0
Si 0.25 0.75 0
Si 0.75 0.75 0
Si 0.25 0.25 0.5
Si 0.75 0.25 0.5
Si 0.25 0.75 0.5
Si 0.75 0.75 0.5
K_POINTS {automatic}
2 2 2 0 0 0
My si.phG.in File is
phonons of Si at Gamma
&inputph
tr2_ph=1.0d-12,
prefix='PH',
epsil=.false.,
trans=.true.,
zue=.false.,
amass(1)=28.0855
amass(2)=28.0855
amass(3)=28.0855
amass(4)=28.0855
amass(5)=28.0855
amass(6)=28.0855
amass(7)=28.0855
amass(8)=28.0855
amass(9)=28.0855
amass(10)=28.0855
amass(11)=28.0855
amass(12)=28.0855
amass(13)=28.0855
amass(14)=28.0855
amass(15)=28.0855
amass(16)=28.0855
amass(17)=28.0855
amass(18)=28.0855
amass(19)=28.0855
amass(20)=28.0855
amass(21)=28.0855
amass(22)=28.0855
amass(23)=28.0855
amass(24)=28.0855
amass(25)=28.0855
amass(26)=28.0855
amass(27)=28.0855
amass(28)=28.0855
amass(29)=28.0855
amass(30)=28.0855
amass(31)=28.0855
amass(32)=28.0855
amass(33)=28.0855
amass(34)=28.0855
amass(35)=28.0855
amass(36)=28.0855
amass(37)=28.0855
amass(38)=28.0855
amass(39)=28.0855
amass(40)=28.0855
amass(41)=28.0855
amass(42)=28.0855
amass(43)=28.0855
amass(44)=28.0855
amass(45)=28.0855
amass(46)=28.0855
amass(47)=28.0855
amass(48)=28.0855
amass(49)=28.0855
amass(50)=28.0855
amass(51)=28.0855
amass(52)=28.0855
amass(53)=28.0855
amass(54)=28.0855
amass(55)=28.0855
amass(56)=28.0855
amass(57)=28.0855
amass(58)=28.0855
amass(59)=28.0855
amass(60)=28.0855
amass(61)=28.0855
amass(62)=28.0855
amass(63)=28.0855
amass(64)=28.0855
outdir='./',
fildyn='si.dyn_G',
fildrho='si.drho_G',
/
0.0 0.0 0.0
And the error is
reading inputph namelist
from phq_readin : error # 19
reading inputph namelist
from phq_readin : error # 19
I am a new user to quatum espresso .
*Can anyone help me in this matter?
Thanks a lot
*with regards
Tribhuwan
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20111127/e26450f3/attachment.html>
More information about the users
mailing list