[QE-users] phonon calculations and el-ph couplings

Jibiao Li jibiaoli at foxmail.com
Thu Dec 10 09:00:00 CET 2020


Dear  Dr. Mitsuaki Kawamura,


Thank you so much for your kind help on correcting my input files. With your help, I have successfuly completed the calculations using the input files.   Should I check the generated lambda file (see below) for Tc values? Is this the right way to check the Tc value or should I do something else to get the Tc value? I am not sure because these values are well below the experimental value. 




Information contained in the lambda file:


  Electron-phonon coupling constant, lambda 
 
 Broadening   0.0000 lambda       1.2496 dos(Ef)  4.7822 omega_ln [K]    137.3344
 Broadening   0.0000 lambda       1.2496 dos(Ef)  4.7822 omega_ln [K]    137.3344
 Broadening   0.0000 lambda       1.2496 dos(Ef)  4.7822 omega_ln [K]    137.3344
 Broadening   0.0000 lambda       1.2496 dos(Ef)  4.7822 omega_ln [K]    137.3344
 Broadening   0.0000 lambda       1.2496 dos(Ef)  4.7822 omega_ln [K]    137.3344
 Broadening   0.0000 lambda       1.2496 dos(Ef)  4.7822 omega_ln [K]    137.3344
 Broadening   0.0000 lambda       1.2496 dos(Ef)  4.7822 omega_ln [K]    137.3344
 Broadening   0.0000 lambda       1.2496 dos(Ef)  4.7822 omega_ln [K]    137.3344
 Broadening   0.0000 lambda       1.2496 dos(Ef)  4.7822 omega_ln [K]    137.3344
 Broadening   0.0000 lambda       1.2496 dos(Ef)  4.7822 omega_ln [K]    137.3344


Thank you again for your help !





------------------ Original ------------------
From:                                                                                                                        "Quantum ESPRESSO users Forum"                                                                                    <mkawamura at issp.u-tokyo.ac.jp>;
Date: Sat, Dec 5, 2020 10:17 PM
To: "'Quantum ESPRESSO users Forum'"<users at lists.quantum-espresso.org>;

Subject: Re: [QE-users] phonon calculations and el-ph couplings



Dear Dr. Jibiao Li

Hello, you are trying to reproduce the room-temperature superconductivity!
You can compute lambda and omega_ln with matdyn.x (w/o lambda.x)
And I strongly recommend to use the tetrahedron method as follows:

scf.inp(pw.x input)
 &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 = 'tetrahedra_opt' ,
                    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

ph.inp (ph.x input)
Phonon 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',
ldisp = .true.,
nq1 = 12, nq2 = 12, nq3 = 12,
/

elph.inp (ph.x input)
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 = 'lambda_tetra',
ldisp = .true.,
nq1 = 12, nq2 = 12, nq3 = 12,
nk1 = 24, nk2 = 24, nk3 = 24,
/

The input files for q2r.x and matdyn.x are the same as those which you
provide.

Best regards,
Mitsuaki Kawamura

Institute for Solid State Physics, The University of Tokyo
Mitsuaki Kawamura
mkawamura at issp.u-tokyo.ac.jp

From: users <users-bounces at lists.quantum-espresso.org> On Behalf Of Jibiao
Li
Sent: Saturday, December 5, 2020 8:57 PM
To: users <users at lists.quantum-espresso.org>
Subject: [QE-users] phonon calculations and el-ph couplings

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
elph_dir/elph.inp_gamma.6
elph_dir/elph.inp_gamma.7
elph_dir/elph.inp_gamma.8
elph_dir/elph.inp_gamma.9
elph_dir/elph.inp_gamma.10
elph_dir/elph.inp_gamma.11
elph_dir/elph.inp_gamma.12
elph_dir/elph.inp_gamma.13
elph_dir/elph.inp_gamma.14
elph_dir/elph.inp_gamma.15
elph_dir/elph.inp_gamma.16
elph_dir/elph.inp_gamma.17
elph_dir/elph.inp_gamma.18
elph_dir/elph.inp_gamma.19
elph_dir/elph.inp_gamma.20
elph_dir/elph.inp_gamma.21
elph_dir/elph.inp_gamma.22
elph_dir/elph.inp_gamma.23
elph_dir/elph.inp_gamma.24
elph_dir/elph.inp_gamma.25
elph_dir/elph.inp_gamma.26
elph_dir/elph.inp_gamma.27
elph_dir/elph.inp_gamma.28
elph_dir/elph.inp_gamma.29
elph_dir/elph.inp_gamma.30
elph_dir/elph.inp_gamma.31
elph_dir/elph.inp_gamma.32
elph_dir/elph.inp_gamma.33
elph_dir/elph.inp_gamma.34
elph_dir/elph.inp_gamma.35
elph_dir/elph.inp_gamma.36
elph_dir/elph.inp_gamma.37
elph_dir/elph.inp_gamma.38
elph_dir/elph.inp_gamma.39
elph_dir/elph.inp_gamma.40
elph_dir/elph.inp_gamma.41
elph_dir/elph.inp_gamma.42
elph_dir/elph.inp_gamma.43
elph_dir/elph.inp_gamma.44
elph_dir/elph.inp_gamma.45
elph_dir/elph.inp_gamma.46
elph_dir/elph.inp_gamma.47
elph_dir/elph.inp_gamma.48
elph_dir/elph.inp_gamma.49
elph_dir/elph.inp_gamma.50
elph_dir/elph.inp_gamma.51
elph_dir/elph.inp_gamma.52
elph_dir/elph.inp_gamma.53
elph_dir/elph.inp_gamma.54
elph_dir/elph.inp_gamma.55
elph_dir/elph.inp_gamma.56
elph_dir/elph.inp_gamma.57
elph_dir/elph.inp_gamma.58
elph_dir/elph.inp_gamma.59
elph_dir/elph.inp_gamma.60
elph_dir/elph.inp_gamma.61
elph_dir/elph.inp_gamma.62
elph_dir/elph.inp_gamma.63
elph_dir/elph.inp_gamma.64
elph_dir/elph.inp_gamma.65
elph_dir/elph.inp_gamma.66
elph_dir/elph.inp_gamma.67
elph_dir/elph.inp_gamma.68
elph_dir/elph.inp_gamma.69
elph_dir/elph.inp_gamma.70
elph_dir/elph.inp_gamma.71
elph_dir/elph.inp_gamma.72
elph_dir/elph.inp_gamma.73
elph_dir/elph.inp_gamma.74
elph_dir/elph.inp_gamma.75
elph_dir/elph.inp_gamma.76
elph_dir/elph.inp_gamma.77
elph_dir/elph.inp_gamma.78
elph_dir/elph.inp_gamma.79
elph_dir/elph.inp_gamma.80
elph_dir/elph.inp_gamma.81
elph_dir/elph.inp_gamma.82
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: mailto:jibiaoli at yznu.edu.cn, mailto:jibiaoli at foxmail.com,
mailto:jibiao.li at hotmail.com
Homepage: https://www.researchgate.net/profile/Jibiao_Li

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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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