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

[Amadeus]

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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