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

[Jibiao Li]

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"     
                                                                               
<mkawam...@issp.u-tokyo.ac.jp&gt;;
Date:&nbsp;Sat, Dec 5, 2020 10:17 PM
To:&nbsp;"'Quantum ESPRESSO users Forum'"<users@lists.quantum-espresso.org&gt;;

Subject:&nbsp;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)
&nbsp;&amp;CONTROL
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 calculation = 'scf' ,
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 restart_mode = 'from_scratch' ,
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 outdir = './' ,
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 pseudo_dir = '/home/jibiaoli/pseudo/PAW' ,
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 prefix = 'bulk' ,
&nbsp;/
&nbsp;&amp;SYSTEM
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 ibrav = 1,
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 celldm(1) = 5.365696156,
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 nat = 8,
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 ntyp = 3,
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 ecutwfc = 45 ,
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 ecutrho = 591 ,
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 occupations = 'tetrahedra_opt' ,
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 vdw_corr = 'grimme-d2' ,
&nbsp;/
&nbsp;&amp;ELECTRONS
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 
electron_maxstep = 299,
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 mixing_beta = 0.2D0 ,
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 
diagonalization = 'david' ,
&nbsp;/
ATOMIC_SPECIES
&nbsp;&nbsp;&nbsp; C&nbsp;&nbsp; 12.01000&nbsp; C.pbe-n-kjpaw_psl.1.0.0.UPF 
&nbsp;&nbsp;&nbsp; H&nbsp;&nbsp;&nbsp; 1.00794&nbsp; H.pbe-kjpaw_psl.1.0.0.UPF 
&nbsp;&nbsp;&nbsp; S&nbsp;&nbsp; 32.06500&nbsp; S.pbe-n-kjpaw_psl.1.0.0.UPF 
ATOMIC_POSITIONS angstrom
H&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 1.419701496&nbsp;&nbsp; 
1.419701496&nbsp;&nbsp; 0.000000000
H&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 0.000000000&nbsp;&nbsp; 
1.419701496&nbsp;&nbsp; 0.000000000
H&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 1.419701496&nbsp;&nbsp; 
0.000000000&nbsp;&nbsp; 0.000000000
H&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 0.000000000&nbsp;&nbsp; 
1.419701496&nbsp;&nbsp; 1.419701496
H&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 0.000000000&nbsp;&nbsp; 
0.000000000&nbsp;&nbsp; 1.419701496
H&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 1.419701496&nbsp;&nbsp; 
0.000000000&nbsp;&nbsp; 1.419701496
C&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 1.419701496&nbsp;&nbsp; 
1.419701496&nbsp;&nbsp; 1.419701496
S&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 0.000000000&nbsp; 
-0.000000000&nbsp;&nbsp; 0.000000000
K_POINTS automatic 
&nbsp; 12 12 12&nbsp;&nbsp; 0 0 0

ph.inp (ph.x input)
Phonon for CSH
&amp;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
&amp;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
mkawam...@issp.u-tokyo.ac.jp

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

Dear All,
What's the right procedure to&nbsp; 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&nbsp; "forrtl: severe (24): end-of-file during read, unit 5,
file /proc/28120/fd/0", when&nbsp; 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.&nbsp; Are there some errors in my input files? Thank you for
your help.

bulk.scf.fit.inp
&nbsp;&amp;CONTROL
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 calculation = 'scf' ,
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 restart_mode = 'from_scratch' ,
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 outdir = './' ,
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 pseudo_dir = '/home/jibiaoli/pseudo/PAW' ,
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 prefix = 'bulk' ,
&nbsp;/
&nbsp;&amp;SYSTEM
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 ibrav = 1,
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 celldm(1) = 5.365696156,
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 nat = 8,
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 ntyp = 3,
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 ecutwfc = 45 ,
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 ecutrho = 591 ,
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 occupations = 'smearing' ,
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 degauss = 0.03D0 ,
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 smearing = 'methfessel-paxton' ,
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 vdw_corr = 'grimme-d2' ,
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 la2F = .true.,
&nbsp;/
&nbsp;&amp;ELECTRONS
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 
electron_maxstep = 299,
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 mixing_beta = 0.2D0 ,
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 
diagonalization = 'david' ,
&nbsp;/
ATOMIC_SPECIES
&nbsp;&nbsp;&nbsp; C&nbsp;&nbsp; 12.01000&nbsp; C.pbe-n-kjpaw_psl.1.0.0.UPF 
&nbsp;&nbsp;&nbsp; H&nbsp;&nbsp;&nbsp; 1.00794&nbsp; H.pbe-kjpaw_psl.1.0.0.UPF 
&nbsp;&nbsp;&nbsp; S&nbsp;&nbsp; 32.06500&nbsp; S.pbe-n-kjpaw_psl.1.0.0.UPF 
ATOMIC_POSITIONS angstrom
H&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 1.419701496&nbsp;&nbsp; 
1.419701496&nbsp;&nbsp; 0.000000000
H&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 0.000000000&nbsp;&nbsp; 
1.419701496&nbsp;&nbsp; 0.000000000
H&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 1.419701496&nbsp;&nbsp; 
0.000000000&nbsp;&nbsp; 0.000000000
H&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 0.000000000&nbsp;&nbsp; 
1.419701496&nbsp;&nbsp; 1.419701496
H&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 0.000000000&nbsp;&nbsp; 
0.000000000&nbsp;&nbsp; 1.419701496
H&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 1.419701496&nbsp;&nbsp; 
0.000000000&nbsp;&nbsp; 1.419701496
C&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 1.419701496&nbsp;&nbsp; 
1.419701496&nbsp;&nbsp; 1.419701496
S&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 0.000000000&nbsp; 
-0.000000000&nbsp;&nbsp; 0.000000000
K_POINTS automatic 
&nbsp; 24 24 24&nbsp;&nbsp; 0 0 0 


bulk.scf.inp
&nbsp;&amp;CONTROL
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 calculation = 'scf' ,
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 restart_mode = 'from_scratch' ,
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 outdir = './' ,
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 pseudo_dir = '/home/jibiaoli/pseudo/PAW' ,
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 prefix = 'bulk' ,
&nbsp;/
&nbsp;&amp;SYSTEM
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 ibrav = 1,
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 celldm(1) = 5.365696156,
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 nat = 8,
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 ntyp = 3,
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 ecutwfc = 45 ,
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 ecutrho = 591 ,
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 occupations = 'smearing' ,
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 degauss = 0.03D0 ,
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 smearing = 'methfessel-paxton' ,
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 vdw_corr = 'grimme-d2' ,
&nbsp;/
&nbsp;&amp;ELECTRONS
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 
electron_maxstep = 299,
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 mixing_beta = 0.2D0 ,
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 
diagonalization = 'david' ,
&nbsp;/
ATOMIC_SPECIES
&nbsp;&nbsp;&nbsp; C&nbsp;&nbsp; 12.01000&nbsp; C.pbe-n-kjpaw_psl.1.0.0.UPF 
&nbsp;&nbsp;&nbsp; H&nbsp;&nbsp;&nbsp; 1.00794&nbsp; H.pbe-kjpaw_psl.1.0.0.UPF 
&nbsp;&nbsp;&nbsp; S&nbsp;&nbsp; 32.06500&nbsp; S.pbe-n-kjpaw_psl.1.0.0.UPF 
ATOMIC_POSITIONS angstrom
H&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 1.419701496&nbsp;&nbsp; 
1.419701496&nbsp;&nbsp; 0.000000000
H&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 0.000000000&nbsp;&nbsp; 
1.419701496&nbsp;&nbsp; 0.000000000
H&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 1.419701496&nbsp;&nbsp; 
0.000000000&nbsp;&nbsp; 0.000000000
H&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 0.000000000&nbsp;&nbsp; 
1.419701496&nbsp;&nbsp; 1.419701496
H&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 0.000000000&nbsp;&nbsp; 
0.000000000&nbsp;&nbsp; 1.419701496
H&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 1.419701496&nbsp;&nbsp; 
0.000000000&nbsp;&nbsp; 1.419701496
C&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 1.419701496&nbsp;&nbsp; 
1.419701496&nbsp;&nbsp; 1.419701496
S&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 0.000000000&nbsp; 
-0.000000000&nbsp;&nbsp; 0.000000000
K_POINTS automatic 
&nbsp; 12 12 12&nbsp;&nbsp; 0 0 0 

bulk.elph.inp
Electron-Phonon coefficients for CSH
&amp;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
&nbsp;&amp;input
&nbsp; zasr='simple',&nbsp; fildyn='bulk.dyn', flfrc='bulk121212.fc', 
la2F=.true.
&nbsp;/

matdyn.in.freq
&nbsp;&amp;input
&nbsp;&nbsp;&nbsp; asr='simple',&nbsp; amass(1) = 12.0100, amass(2) = 
1.00794,amass(3) =
32.0650,
&nbsp;&nbsp;&nbsp; flfrc='bulk121212.fc', flfrq='bulk1212112.freq', la2F=.true.,
dos=.false.
&nbsp;/
&nbsp; 19
&nbsp; 0.000 0.0 0.0&nbsp;&nbsp;&nbsp;&nbsp; 0.0
&nbsp; 0.125 0.0 0.0&nbsp;&nbsp;&nbsp;&nbsp; 0.0
&nbsp; 0.250 0.0 0.0&nbsp;&nbsp;&nbsp;&nbsp; 0.0
&nbsp; 0.375 0.0 0.0&nbsp;&nbsp;&nbsp;&nbsp; 0.0
&nbsp; 0.500 0.0 0.0&nbsp;&nbsp;&nbsp;&nbsp; 0.0
&nbsp; 0.750 0.0 0.0&nbsp;&nbsp;&nbsp;&nbsp; 0.0
&nbsp; 1.000 0.0 0.0&nbsp;&nbsp;&nbsp;&nbsp; 0.0
&nbsp; 0.825 0.125 0.125 0.0
&nbsp; 0.750 0.250 0.250 0.0
&nbsp; 0.625 0.375 0.375 0.0
&nbsp; 0.500 0.500 0.500 0.0
&nbsp; 0.325 0.325 0.325 0.0
&nbsp; 0.250 0.250 0.250 0.0
&nbsp; 0.125 0.125 0.125 0.0
&nbsp; 0.000 0.000 0.000 0.0
&nbsp; 0.125 0.125 0.000 0.0
&nbsp; 0.250 0.250 0.000 0.0
&nbsp; 0.325 0.325 0.000 0.0
&nbsp; 0.500 0.500 0.000 0.0

matdyn.in.dos
&nbsp;&amp;input
&nbsp;&nbsp;&nbsp; asr='simple',&nbsp; amass(1) = 12.0100, amass(2) = 1.00794, 
amass(3) =
32.0650,
&nbsp;&nbsp;&nbsp; flfrc='bulk121212.fc', flfrq='bulk121212.freq', la2F=.true., 
dos=.true.
&nbsp;&nbsp;&nbsp; fldos='phonon.dos', nk1=12, nk2=12, nk3=12, ndos=100
&nbsp;/


lambda.x
75&nbsp; 0.12&nbsp; 0&nbsp;&nbsp;&nbsp; 
84
0.0000000&nbsp; 0.0000000&nbsp; 0.0000000&nbsp;&nbsp; 1.00
0.0833333&nbsp; 0.0000000&nbsp; 0.0000000&nbsp;&nbsp; 6.00
0.1666667&nbsp; 0.0000000&nbsp; 0.0000000&nbsp;&nbsp; 6.00
0.2500000&nbsp; 0.0000000&nbsp; 0.0000000&nbsp;&nbsp; 6.00
0.3333333&nbsp; 0.0000000&nbsp; 0.0000000&nbsp;&nbsp; 6.00
0.4166667&nbsp; 0.0000000&nbsp; 0.0000000&nbsp;&nbsp; 6.00
0.5000000&nbsp; 0.0000000&nbsp; 0.0000000&nbsp;&nbsp; 3.00
0.0833333&nbsp; 0.0833333&nbsp; 0.0000000&nbsp; 12.00
0.1666667&nbsp; 0.0833333&nbsp; 0.0000000&nbsp; 24.00
0.2500000&nbsp; 0.0833333&nbsp; 0.0000000&nbsp; 24.00
0.3333333&nbsp; 0.0833333&nbsp; 0.0000000&nbsp; 24.00
0.4166667&nbsp; 0.0833333&nbsp; 0.0000000&nbsp; 24.00
0.5000000&nbsp; 0.0833333&nbsp; 0.0000000&nbsp; 12.00
0.1666667&nbsp; 0.1666667&nbsp; 0.0000000&nbsp; 12.00
0.2500000&nbsp; 0.1666667&nbsp; 0.0000000&nbsp; 24.00
0.3333333&nbsp; 0.1666667&nbsp; 0.0000000&nbsp; 24.00
0.4166667&nbsp; 0.1666667&nbsp; 0.0000000&nbsp; 24.00
0.5000000&nbsp; 0.1666667&nbsp; 0.0000000&nbsp; 12.00
0.2500000&nbsp; 0.2500000&nbsp; 0.0000000&nbsp; 12.00
0.3333333&nbsp; 0.2500000&nbsp; 0.0000000&nbsp; 24.00
0.4166667&nbsp; 0.2500000&nbsp; 0.0000000&nbsp; 24.00
0.5000000&nbsp; 0.2500000&nbsp; 0.0000000&nbsp; 12.00
0.3333333&nbsp; 0.3333333&nbsp; 0.0000000&nbsp; 12.00
0.4166667&nbsp; 0.3333333&nbsp; 0.0000000&nbsp; 24.00
0.5000000&nbsp; 0.3333333&nbsp; 0.0000000&nbsp; 12.00
0.4166667&nbsp; 0.4166667&nbsp; 0.0000000&nbsp; 12.00
0.5000000&nbsp; 0.4166667&nbsp; 0.0000000&nbsp; 12.00
0.5000000&nbsp; 0.5000000&nbsp; 0.0000000&nbsp;&nbsp; 3.00
0.0833333&nbsp; 0.0833333&nbsp; 0.0833333&nbsp;&nbsp; 8.00
0.1666667&nbsp; 0.0833333&nbsp; 0.0833333&nbsp; 24.00
0.2500000&nbsp; 0.0833333&nbsp; 0.0833333&nbsp; 24.00
0.3333333&nbsp; 0.0833333&nbsp; 0.0833333&nbsp; 24.00
0.4166667&nbsp; 0.0833333&nbsp; 0.0833333&nbsp; 24.00
0.5000000&nbsp; 0.0833333&nbsp; 0.0833333&nbsp; 12.00
0.1666667&nbsp; 0.1666667&nbsp; 0.0833333&nbsp; 24.00
0.2500000&nbsp; 0.1666667&nbsp; 0.0833333&nbsp; 48.00
0.3333333&nbsp; 0.1666667&nbsp; 0.0833333&nbsp; 48.00
0.4166667&nbsp; 0.1666667&nbsp; 0.0833333&nbsp; 48.00
0.5000000&nbsp; 0.1666667&nbsp; 0.0833333&nbsp; 24.00
0.2500000&nbsp; 0.2500000&nbsp; 0.0833333&nbsp; 24.00
0.3333333&nbsp; 0.2500000&nbsp; 0.0833333&nbsp; 48.00
0.4166667&nbsp; 0.2500000&nbsp; 0.0833333&nbsp; 48.00
0.5000000&nbsp; 0.2500000&nbsp; 0.0833333&nbsp; 24.00
0.3333333&nbsp; 0.3333333&nbsp; 0.0833333&nbsp; 24.00
0.4166667&nbsp; 0.3333333&nbsp; 0.0833333&nbsp; 48.00
0.5000000&nbsp; 0.3333333&nbsp; 0.0833333&nbsp; 24.00
0.4166667&nbsp; 0.4166667&nbsp; 0.0833333&nbsp; 24.00
0.5000000&nbsp; 0.4166667&nbsp; 0.0833333&nbsp; 24.00
0.5000000&nbsp; 0.5000000&nbsp; 0.0833333&nbsp;&nbsp; 6.00
0.1666667&nbsp; 0.1666667&nbsp; 0.1666667&nbsp;&nbsp; 8.00
0.2500000&nbsp; 0.1666667&nbsp; 0.1666667&nbsp; 24.00
0.3333333&nbsp; 0.1666667&nbsp; 0.1666667&nbsp; 24.00
0.4166667&nbsp; 0.1666667&nbsp; 0.1666667&nbsp; 24.00
0.5000000&nbsp; 0.1666667&nbsp; 0.1666667&nbsp; 12.00
0.2500000&nbsp; 0.2500000&nbsp; 0.1666667&nbsp; 24.00
0.3333333&nbsp; 0.2500000&nbsp; 0.1666667&nbsp; 48.00
0.4166667&nbsp; 0.2500000&nbsp; 0.1666667&nbsp; 48.00
0.5000000&nbsp; 0.2500000&nbsp; 0.1666667&nbsp; 24.00
0.3333333&nbsp; 0.3333333&nbsp; 0.1666667&nbsp; 24.00
0.4166667&nbsp; 0.3333333&nbsp; 0.1666667&nbsp; 48.00
0.5000000&nbsp; 0.3333333&nbsp; 0.1666667&nbsp; 24.00
0.4166667&nbsp; 0.4166667&nbsp; 0.1666667&nbsp; 24.00
0.5000000&nbsp; 0.4166667&nbsp; 0.1666667&nbsp; 24.00
0.5000000&nbsp; 0.5000000&nbsp; 0.1666667&nbsp;&nbsp; 6.00
0.2500000&nbsp; 0.2500000&nbsp; 0.2500000&nbsp;&nbsp; 8.00
0.3333333&nbsp; 0.2500000&nbsp; 0.2500000&nbsp; 24.00
0.4166667&nbsp; 0.2500000&nbsp; 0.2500000&nbsp; 24.00
0.5000000&nbsp; 0.2500000&nbsp; 0.2500000&nbsp; 12.00
0.3333333&nbsp; 0.3333333&nbsp; 0.2500000&nbsp; 24.00
0.4166667&nbsp; 0.3333333&nbsp; 0.2500000&nbsp; 48.00
0.5000000&nbsp; 0.3333333&nbsp; 0.2500000&nbsp; 24.00
0.4166667&nbsp; 0.4166667&nbsp; 0.2500000&nbsp; 24.00
0.5000000&nbsp; 0.4166667&nbsp; 0.2500000&nbsp; 24.00
0.5000000&nbsp; 0.5000000&nbsp; 0.2500000&nbsp;&nbsp; 6.00
0.3333333&nbsp; 0.3333333&nbsp; 0.3333333&nbsp;&nbsp; 8.00
0.4166667&nbsp; 0.3333333&nbsp; 0.3333333&nbsp; 24.00
0.5000000&nbsp; 0.3333333&nbsp; 0.3333333&nbsp; 12.00
0.4166667&nbsp; 0.4166667&nbsp; 0.3333333&nbsp; 24.00
0.5000000&nbsp; 0.4166667&nbsp; 0.3333333&nbsp; 24.00
0.5000000&nbsp; 0.5000000&nbsp; 0.3333333&nbsp;&nbsp; 6.00
0.4166667&nbsp; 0.4166667&nbsp; 0.4166667&nbsp;&nbsp; 8.00
0.5000000&nbsp; 0.4166667&nbsp; 0.4166667&nbsp; 12.00
0.5000000&nbsp; 0.5000000&nbsp; 0.4166667&nbsp;&nbsp; 6.00
0.5000000&nbsp; 0.5000000&nbsp; 0.5000000&nbsp;&nbsp; 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&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 

________________________________________
Dr. Jibiao Li, 
Department of Material Science and Engineering
Yangtze Normal University
Juxian Dadao 16#, Fuling, Chongqing, China
Email: mailto:jibia...@yznu.edu.cn, mailto:jibia...@foxmail.com,
mailto:jibiao...@hotmail.com
Homepage: https://www.researchgate.net/profile/Jibiao_Li

_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users


Dr. Jibiao Li, 
Department of Material Science and Engineering
Yangtze Normal University
Juxian Dadao 16#, Fuling, Chongqing, China
Email: jibia...@yznu.edu.cn, jibia...@foxmail.com, jibiao...@hotmail.com
Homepage: https://www.researchgate.net/profile/Jibiao_Li
_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users