[QE-users] phonon calculations and el-ph couplings
Jibiao Li
jibiaoli at foxmail.com
Sat Dec 5 12:56:30 CET 2020
Dear All,
What's the right procedure to obtain Tc of a crystal in QE? To calculate Tc, I followed the sequence in example 03 and successfully completed the run of example 03. However, when I turned to another material (see input below), i was stopped in the last step calculations using lambda.x. The calculation gives an error of "forrtl: severe (24): end-of-file during read, unit 5, file /proc/28120/fd/0", when lambda.x runs in parallel; and it gives an error of "forrtl: No such file or directory forrtl: severe (29): file not found, unit 4, file /home/jibiaoli/calc/new/lambda/fort.4" when lambda.x runs on one cpu. Are there some errors in my input files? Thank you for your help.
bulk.scf.fit.inp
&CONTROL
calculation = 'scf' ,
restart_mode = 'from_scratch' ,
outdir = './' ,
pseudo_dir = '/home/jibiaoli/pseudo/PAW' ,
prefix = 'bulk' ,
/
&SYSTEM
ibrav = 1,
celldm(1) = 5.365696156,
nat = 8,
ntyp = 3,
ecutwfc = 45 ,
ecutrho = 591 ,
occupations = 'smearing' ,
degauss = 0.03D0 ,
smearing = 'methfessel-paxton' ,
vdw_corr = 'grimme-d2' ,
la2F = .true.,
/
&ELECTRONS
electron_maxstep = 299,
mixing_beta = 0.2D0 ,
diagonalization = 'david' ,
/
ATOMIC_SPECIES
C 12.01000 C.pbe-n-kjpaw_psl.1.0.0.UPF
H 1.00794 H.pbe-kjpaw_psl.1.0.0.UPF
S 32.06500 S.pbe-n-kjpaw_psl.1.0.0.UPF
ATOMIC_POSITIONS angstrom
H 1.419701496 1.419701496 0.000000000
H 0.000000000 1.419701496 0.000000000
H 1.419701496 0.000000000 0.000000000
H 0.000000000 1.419701496 1.419701496
H 0.000000000 0.000000000 1.419701496
H 1.419701496 0.000000000 1.419701496
C 1.419701496 1.419701496 1.419701496
S 0.000000000 -0.000000000 0.000000000
K_POINTS automatic
24 24 24 0 0 0
bulk.scf.inp
&CONTROL
calculation = 'scf' ,
restart_mode = 'from_scratch' ,
outdir = './' ,
pseudo_dir = '/home/jibiaoli/pseudo/PAW' ,
prefix = 'bulk' ,
/
&SYSTEM
ibrav = 1,
celldm(1) = 5.365696156,
nat = 8,
ntyp = 3,
ecutwfc = 45 ,
ecutrho = 591 ,
occupations = 'smearing' ,
degauss = 0.03D0 ,
smearing = 'methfessel-paxton' ,
vdw_corr = 'grimme-d2' ,
/
&ELECTRONS
electron_maxstep = 299,
mixing_beta = 0.2D0 ,
diagonalization = 'david' ,
/
ATOMIC_SPECIES
C 12.01000 C.pbe-n-kjpaw_psl.1.0.0.UPF
H 1.00794 H.pbe-kjpaw_psl.1.0.0.UPF
S 32.06500 S.pbe-n-kjpaw_psl.1.0.0.UPF
ATOMIC_POSITIONS angstrom
H 1.419701496 1.419701496 0.000000000
H 0.000000000 1.419701496 0.000000000
H 1.419701496 0.000000000 0.000000000
H 0.000000000 1.419701496 1.419701496
H 0.000000000 0.000000000 1.419701496
H 1.419701496 0.000000000 1.419701496
C 1.419701496 1.419701496 1.419701496
S 0.000000000 -0.000000000 0.000000000
K_POINTS automatic
12 12 12 0 0 0
bulk.elph.inp
Electron-Phonon coefficients for CSH
&inputph
search_sym = .false.,
tr2_ph = 1.0d-14,
prefix = 'bulk',
fildvscf = 'aldv',
amass(1) = 12.0100,
amass(2) = 1.00794,
amass(3) = 32.0650,
outdir = './',
fildyn = 'bulk.dyn',
electron_phonon = 'interpolated',
el_ph_sigma = 0.005,
el_ph_nsigma = 10,
trans = .true.,
ldisp = .true.,
nq1 = 12, nq2 = 12, nq3 = 12,
/
q2r.in
&input
zasr='simple', fildyn='bulk.dyn', flfrc='bulk121212.fc', la2F=.true.
/
matdyn.in.freq
&input
asr='simple', amass(1) = 12.0100, amass(2) = 1.00794,amass(3) = 32.0650,
flfrc='bulk121212.fc', flfrq='bulk1212112.freq', la2F=.true., dos=.false.
/
19
0.000 0.0 0.0 0.0
0.125 0.0 0.0 0.0
0.250 0.0 0.0 0.0
0.375 0.0 0.0 0.0
0.500 0.0 0.0 0.0
0.750 0.0 0.0 0.0
1.000 0.0 0.0 0.0
0.825 0.125 0.125 0.0
0.750 0.250 0.250 0.0
0.625 0.375 0.375 0.0
0.500 0.500 0.500 0.0
0.325 0.325 0.325 0.0
0.250 0.250 0.250 0.0
0.125 0.125 0.125 0.0
0.000 0.000 0.000 0.0
0.125 0.125 0.000 0.0
0.250 0.250 0.000 0.0
0.325 0.325 0.000 0.0
0.500 0.500 0.000 0.0
matdyn.in.dos
&input
asr='simple', amass(1) = 12.0100, amass(2) = 1.00794, amass(3) = 32.0650,
flfrc='bulk121212.fc', flfrq='bulk121212.freq', la2F=.true., dos=.true.
fldos='phonon.dos', nk1=12, nk2=12, nk3=12, ndos=100
/
lambda.x
75 0.12 0
84
0.0000000 0.0000000 0.0000000 1.00
0.0833333 0.0000000 0.0000000 6.00
0.1666667 0.0000000 0.0000000 6.00
0.2500000 0.0000000 0.0000000 6.00
0.3333333 0.0000000 0.0000000 6.00
0.4166667 0.0000000 0.0000000 6.00
0.5000000 0.0000000 0.0000000 3.00
0.0833333 0.0833333 0.0000000 12.00
0.1666667 0.0833333 0.0000000 24.00
0.2500000 0.0833333 0.0000000 24.00
0.3333333 0.0833333 0.0000000 24.00
0.4166667 0.0833333 0.0000000 24.00
0.5000000 0.0833333 0.0000000 12.00
0.1666667 0.1666667 0.0000000 12.00
0.2500000 0.1666667 0.0000000 24.00
0.3333333 0.1666667 0.0000000 24.00
0.4166667 0.1666667 0.0000000 24.00
0.5000000 0.1666667 0.0000000 12.00
0.2500000 0.2500000 0.0000000 12.00
0.3333333 0.2500000 0.0000000 24.00
0.4166667 0.2500000 0.0000000 24.00
0.5000000 0.2500000 0.0000000 12.00
0.3333333 0.3333333 0.0000000 12.00
0.4166667 0.3333333 0.0000000 24.00
0.5000000 0.3333333 0.0000000 12.00
0.4166667 0.4166667 0.0000000 12.00
0.5000000 0.4166667 0.0000000 12.00
0.5000000 0.5000000 0.0000000 3.00
0.0833333 0.0833333 0.0833333 8.00
0.1666667 0.0833333 0.0833333 24.00
0.2500000 0.0833333 0.0833333 24.00
0.3333333 0.0833333 0.0833333 24.00
0.4166667 0.0833333 0.0833333 24.00
0.5000000 0.0833333 0.0833333 12.00
0.1666667 0.1666667 0.0833333 24.00
0.2500000 0.1666667 0.0833333 48.00
0.3333333 0.1666667 0.0833333 48.00
0.4166667 0.1666667 0.0833333 48.00
0.5000000 0.1666667 0.0833333 24.00
0.2500000 0.2500000 0.0833333 24.00
0.3333333 0.2500000 0.0833333 48.00
0.4166667 0.2500000 0.0833333 48.00
0.5000000 0.2500000 0.0833333 24.00
0.3333333 0.3333333 0.0833333 24.00
0.4166667 0.3333333 0.0833333 48.00
0.5000000 0.3333333 0.0833333 24.00
0.4166667 0.4166667 0.0833333 24.00
0.5000000 0.4166667 0.0833333 24.00
0.5000000 0.5000000 0.0833333 6.00
0.1666667 0.1666667 0.1666667 8.00
0.2500000 0.1666667 0.1666667 24.00
0.3333333 0.1666667 0.1666667 24.00
0.4166667 0.1666667 0.1666667 24.00
0.5000000 0.1666667 0.1666667 12.00
0.2500000 0.2500000 0.1666667 24.00
0.3333333 0.2500000 0.1666667 48.00
0.4166667 0.2500000 0.1666667 48.00
0.5000000 0.2500000 0.1666667 24.00
0.3333333 0.3333333 0.1666667 24.00
0.4166667 0.3333333 0.1666667 48.00
0.5000000 0.3333333 0.1666667 24.00
0.4166667 0.4166667 0.1666667 24.00
0.5000000 0.4166667 0.1666667 24.00
0.5000000 0.5000000 0.1666667 6.00
0.2500000 0.2500000 0.2500000 8.00
0.3333333 0.2500000 0.2500000 24.00
0.4166667 0.2500000 0.2500000 24.00
0.5000000 0.2500000 0.2500000 12.00
0.3333333 0.3333333 0.2500000 24.00
0.4166667 0.3333333 0.2500000 48.00
0.5000000 0.3333333 0.2500000 24.00
0.4166667 0.4166667 0.2500000 24.00
0.5000000 0.4166667 0.2500000 24.00
0.5000000 0.5000000 0.2500000 6.00
0.3333333 0.3333333 0.3333333 8.00
0.4166667 0.3333333 0.3333333 24.00
0.5000000 0.3333333 0.3333333 12.00
0.4166667 0.4166667 0.3333333 24.00
0.5000000 0.4166667 0.3333333 24.00
0.5000000 0.5000000 0.3333333 6.00
0.4166667 0.4166667 0.4166667 8.00
0.5000000 0.4166667 0.4166667 12.00
0.5000000 0.5000000 0.4166667 6.00
0.5000000 0.5000000 0.5000000 1.00
elph_dir/elph.inp_gamma.1
elph_dir/elph.inp_gamma.2
elph_dir/elph.inp_gamma.3
elph_dir/elph.inp_gamma.4
elph_dir/elph.inp_gamma.5
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elph_dir/elph.inp_gamma.8
elph_dir/elph.inp_gamma.9
elph_dir/elph.inp_gamma.10
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elph_dir/elph.inp_gamma.15
elph_dir/elph.inp_gamma.16
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elph_dir/elph.inp_gamma.83
elph_dir/elph.inp_gamma.84
0.10
Dr. Jibiao Li,
Department of Material Science and Engineering
Yangtze Normal University
Juxian Dadao 16#, Fuling, Chongqing, China
Email: jibiaoli at yznu.edu.cn, jibiaoli at foxmail.com, jibiao.li at hotmail.com
Homepage: https://www.researchgate.net/profile/Jibiao_Li
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