[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
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