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://www.democritos.it/pipermail/pw_forum/attachments/20111127/e26450f3/attachment.htm