Re: [QE-users] Inconsistency | It seems that omega_ln is in the unit of meV rather than K

[Jibiao Li]

Dear Mitsuaki,


I got the same outcome. Actually the structure is relaxed under a high pressure 
(see the input below) before the scf calculation. In the scf calculation, there 
is no option to specify the applied pressure. Is this the right way to do Tc 
calculations for materials under high pressures?


 


 &CONTROL
                
 calculation = 'vc-relax' ,
               
 restart_mode = 'from_scratch' ,
                     
 outdir = './' ,
                 
 pseudo_dir = '/home/jibiaoli/pseudo/PAW' ,
                     
 prefix = 'bulk' ,
                      
 nstep = 299 ,
 /
 &SYSTEM
                      
 ibrav = 1,
                  
 celldm(1) = 5.365696156,
                        
 nat = 8,
                       
 ntyp = 3,
                    
 ecutwfc = 45 ,
                    
 ecutrho = 591 ,
                
 occupations = 'smearing' ,
                    
 degauss = 0.03D0 ,
                   
 smearing = 'methfessel-paxton' ,
 /
 &ELECTRONS
            
electron_maxstep = 299,
                
 mixing_beta = 0.2D0 ,
             
diagonalization = 'david' ,
 /
 &IONS
               
 ion_dynamics = 'bfgs' ,
 /
 &CELL
              
 cell_dynamics = 'bfgs' ,
                      
 press = 1750 ,
              
press_conv_thr = 0.1 ,
 /
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 
  6 6 6   0 0 0 





------------------ Original ------------------
From:                                                                           
                                             "Quantum ESPRESSO users Forum"     
                                                                               
<mkawam...@issp.u-tokyo.ac.jp&gt;;
Date:&nbsp;Tue, May 4, 2021 09:23 PM
To:&nbsp;"'Quantum ESPRESSO users Forum'"<users@lists.quantum-espresso.org&gt;;

Subject:&nbsp;Re: [QE-users] Inconsistency | It seems that omega_ln is in the 
unit of   meV rather than K



Dear Dr. Jibiao Li

I performed the calculation by using your input files.
At the first q point [q = (0.0, 0.0, 0.0)], I obtained six imaginary
frequencies as follows:
&nbsp;&nbsp;&nbsp;&nbsp; freq (&nbsp;&nbsp;&nbsp; 1) =&nbsp;&nbsp;&nbsp;&nbsp; 
-64.626507 [THz] =&nbsp;&nbsp; -2155.708217 [cm-1]
&nbsp;&nbsp;&nbsp;&nbsp; freq (&nbsp;&nbsp;&nbsp; 2) =&nbsp;&nbsp;&nbsp;&nbsp; 
-64.626507 [THz] =&nbsp;&nbsp; -2155.708217 [cm-1]
&nbsp;&nbsp;&nbsp;&nbsp; freq (&nbsp;&nbsp;&nbsp; 3) =&nbsp;&nbsp;&nbsp;&nbsp; 
-64.626507 [THz] =&nbsp;&nbsp; -2155.708217 [cm-1]
&nbsp;&nbsp;&nbsp;&nbsp; freq (&nbsp;&nbsp;&nbsp; 4) 
=&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; -1.506110 [THz] =&nbsp;&nbsp;&nbsp;&nbsp; 
-50.238408 [cm-1]
&nbsp;&nbsp;&nbsp;&nbsp; freq (&nbsp;&nbsp;&nbsp; 5) 
=&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; -1.506110 [THz] =&nbsp;&nbsp;&nbsp;&nbsp; 
-50.238408 [cm-1]
&nbsp;&nbsp;&nbsp;&nbsp; freq (&nbsp;&nbsp;&nbsp; 6) 
=&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; -1.506110 [THz] =&nbsp;&nbsp;&nbsp;&nbsp; 
-50.238408 [cm-1]
&nbsp;&nbsp;&nbsp;&nbsp; freq (&nbsp;&nbsp;&nbsp; 7) 
=&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 1.768616 [THz] 
=&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 58.994680 [cm-1]
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; :
Is it the same as your result?

I guess this structure is unstable.
It is better to relax the structure first.

Best regards,
Mitsuaki Kawamura

Institute for Solid State Physics, The University of Tokyo
Materials Design and Characterization Laboratory
Mitsuaki Kawamura
mkawam...@issp.u-tokyo.ac.jp

From: users <users-boun...@lists.quantum-espresso.org&gt; On Behalf Of Jibiao
Li
Sent: Tuesday, May 4, 2021 4:24 PM
To: users <users@lists.quantum-espresso.org&gt;
Subject: [QE-users] Inconsistency | It seems that omega_ln is in the unit of
meV rather than K

Dear All, 

I am trying to calculate Tc of the C-S-H system by simply replacing one S
atom by one C atom in the cubic cell. Followed by the instruction by Dr.
Mitsuaki Kawamura, I computed lambda and omega_ln with matdyn.x by using the
tetrahedron method (see the inputs).

However, I found the Tc would be too small if we take the unit of omega_ln
in Kelvin when comparing the outcome with that in references. On the
contrary, it would be more reasonable to treat it in the unit of meV. Is
omega_ln truly in Kelvin?&nbsp; What's wrong with my calcualtions?

CHS: lambda=1.25, omega_ln=137.33 (K??)&nbsp; Tc=Too small 
H3S: lambda=1.31, omega_log=127.93 meV, Tc=164 K&nbsp; (Scientific Reports 7,
4473 (2017))
H3S: lambda=2.41, omega_log=109.00 meV, Tc=255 K&nbsp; (Eur. Phys. J. B 89, 63
(2016))
H3S: lambda=2.58, omega_log=1336.0 K,&nbsp;&nbsp;&nbsp;&nbsp; Tc=267 K&nbsp; 
(Phys. Rev. B 91, 224513
(2015))


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,
/
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;/

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_______________________________________________
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