[QE-users] using pwcond.x to calculate conductivity of magnetic tunnel junction

Tue, 21 Mar 2023 04:46:00 -0700 

Dear QE Developers


Exploring the details of the pwcond.x code, I repeat the example 
SrRuO3/BaTiO3/SrRuO3 provided on the 
website https://iramis.cea.fr/Pisp/alexander.smogunov/PWCOND/examples.html

As is seen, an error occurred during my repetition: "Error in routine 
gep_x(406): error on zggev"

This is my cond_up.in:


&inputcond
    outdir='results',
    prefixl='lead',
    prefixs='scat',
    tran_file='trans_up.out',
    ikind=1,
    iofspin = 1,
    energy0=0.0d0,
    denergy=0.01d0,
    ewind=4.d0,
    epsproj=1.d-7,
    nz1 = 11
 &
    0
    100 100 0 0
    1


This is my lead.in


&CONTROL
        calculation='scf',      outdir='results', prefix='lead', 
pseudo_dir='../', verbosity='high',
/
&SYSTEM
        ibrav=0,
        nat=5,
        ntyp=3,
        ecutwfc=37,
        ecutrho=370,
        input_dft='pbe',
        occupations='smearing',
        smearing='methfessel-paxton',
        degauss=0.01,
        nspin=2,
       starting_magnetization(2)= 1,
/
&ELECTRONS
        conv_thr=1.D-8,
        mixing_beta=0.1D0,
/
ATOMIC_SPECIES
        O       15.9994 O.pbe-rrkjus.UPF
        Ru      101.07  Ru.pbe-n-van.UPF
        Sr      87.62   Sr.pbe-nsp-van.UPF
CELL_PARAMETERS {angstrom}
        3.99084306      0.00000000      0.00000000
        0.00000000      3.99084306      0.00000000
        0.00000000      0.00000000      3.93716598
ATOMIC_POSITIONS {angstrom}
Sr  0  0  0
Ru  1.99542152  1.99542152  1.97147674
O  1.99542152  1.99542152  0
O  1.99542152  0  1.97147674
O  0  1.99542152  1.97147674
K_POINTS {automatic}
        10      10      10      0       0       0



This is my scat.in


&CONTROL
        calculation='scf',  outdir='results',  prefix='scat',    
pseudo_dir='../',
        verbosity='high',
/


&SYSTEM
        ibrav=0,
        nat=60,
        ntyp=5,
        ecutwfc=37,
        ecutrho=370,
        input_dft='pbe',
        occupations='smearing',
        smearing='methfessel-paxton',
        degauss=0.01,
        nspin=2,
        starting_magnetization(3)= 1,
/


&ELECTRONS
        conv_thr=1.D-8,
        mixing_beta=0.1D0,
/
ATOMIC_SPECIES
        Ba      137.327 Ba.pbe-nsp-van.UPF
        O       15.9994 O.pbe-n-kjpaw_psl.1.0.0.UPF
        Ru      101.07  Ru.pbe-n-van.UPF
        Sr      87.62   Sr.pbe-nsp-van.UPF
        Ti      47.867  Ti.pbe-sp-van_ak.UPF
CELL_PARAMETERS {angstrom}
        3.99084306      0.00000000      0.00000000
        0.00000000      3.99084306      0.00000000
        0.00000000      0.00000000      48.07967758
ATOMIC_POSITIONS {angstrom}
Sr  0  0  0
Sr  0  0  3.93714852
Sr  0  0  7.87227811
Sr  0  0  36.20135312
Sr  0  0  40.19134182

....
K_POINTS {automatic}
        10      10      1       0       0       0

Question: My cond_up.in file is consistent with the case provided on the 
official website, but what is the reason for the error?

Thanks in advance.
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