Program PWSCF v.5.

1 starts on 23Jul2018 at 8:17:34

This program is part of the open-source Quantum ESPRESSO suite

for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote

Parallel version (MPI), running on 4 processors

R & G space division: proc/nbgrp/npool/nimage = 4
Waiting for input...
Reading input from standard input

Current dimensions of program PWSCF are:

Max number of different atomic species (ntypx) = 10
Max number of k-points (npk) = 40000
Max angular momentum in pseudopotentials (lmaxx) = 3
file Ni.pbe-n-rrkjus_psl.0.1.UPF: wavefunction(s) 3D renormalized
file Mn.pbe-spn-rrkjus_psl.0.3.1.UPF: wavefunction(s) 3D
renormalized
file Sb.pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized

Subspace diagonalization in iterative solution of the eigenvalue problem:

a serial algorithm will be used

Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 430 211 70 11794 4125 779
Max 431 212 71 11797 4138 780
Sum 1723 847 283 47183 16529 3119

bravais-lattice index = 2
lattice parameter (alat) = 11.1683 a.u.
unit-cell volume = 348.2564 (a.u.)^3
number of atoms/cell = 3
number of atomic types = 3
number of electrons = 30.00
number of Kohn-Sham states= 23
kinetic-energy cutoff = 50.0000 Ry
charge density cutoff = 400.0000 Ry
convergence threshold = 1.0E-06
mixing beta = 0.9900
number of iterations used = 8 plain mixing
Exchange-correlation = PBE ( 1 4 3 4 0)

celldm(1)= 11.168281 celldm(2)= 1.000000 celldm(3)= 1.000000

celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000

crystal axes: (cart. coord. in units of alat)

a(1) = ( -0.500000 0.000000 0.500000 )
a(2) = ( 0.000000 0.500000 0.500000 )
a(3) = ( -0.500000 0.500000 0.000000 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( -1.000000 -1.000000 1.000000 )
b(2) = ( 1.000000 1.000000 1.000000 )
b(3) = ( -1.000000 1.000000 -1.000000 )

PseudoPot. # 1 for Ni read from file:

/home/azhar/upf_files/Ni.pbe-n-rrkjus_psl.0.1.UPF
MD5 check sum: a128b0288b8c2a77f60c629508f0875a
Pseudo is Ultrasoft + core correction, Zval = 10.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415
Using radial grid of 1195 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 2
l(6) = 2
Q(r) pseudized with 0 coefficients

PseudoPot. # 2 for Mn read from file:

/home/azhar/upf_files/Mn.pbe-spn-rrkjus_psl.0.3.1.UPF
MD5 check sum: 30db8658460738b474df76856450d1cf
Pseudo is Ultrasoft + core correction, Zval = 15.0
Generated using "atomic" code by A. Dal Corso v.6.2.2
Using radial grid of 1187 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 2
l(6) = 2
Q(r) pseudized with 0 coefficients

PseudoPot. # 3 for Sb read from file:

/home/azhar/upf_files/Sb.pbe-n-rrkjus_psl.1.0.0.UPF
MD5 check sum: 7f04efed13ebf267b4f7716c58d45dbc
Pseudo is Ultrasoft + core correction, Zval = 5.0
Generated using "atomic" code by A. Dal Corso v.6.2.2
Using radial grid of 1243 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 2
l(6) = 2
Q(r) pseudized with 0 coefficients

atomic species valence mass pseudopotential

Ni 10.00 58.69300 Ni( 1.00)
Mn 15.00 54.93800 Mn( 1.00)
Sb 5.00 121.76000 Sb( 1.00)

No symmetry found
Cartesian axes

site n. atom positions (alat units)

1 Ni tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
2 Mn tau( 2) = ( -0.2500000 0.2500000 0.2500000 )
3 Sb tau( 3) = ( -0.7500000 0.7500000 0.7500000 )

number of k points= 512 gaussian smearing, width (Ry)= 0.0050

Number of k-points >= 100: set verbosity='high' to print them.

Dense grid: 47183 G-vectors FFT dimensions: ( 54, 54, 54)

Smooth grid: 16529 G-vectors FFT dimensions: ( 36, 36, 36)

Largest allocated arrays est. size (Mb) dimensions

Kohn-Sham Wavefunctions 0.19 Mb ( 543, 23)
NL pseudopotentials 0.45 Mb ( 543, 54)
Each V/rho on FFT grid 0.62 Mb ( 40824)
Each G-vector array 0.09 Mb ( 11797)
G-vector shells 0.00 Mb ( 424)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 0.76 Mb ( 543, 92)
Each subspace H/S matrix 0.13 Mb ( 92, 92)
Each <psi_i|beta_j> matrix 0.02 Mb ( 54, 23)
Arrays for rho mixing 4.98 Mb ( 40824, 8)

Check: negative/imaginary core charge= -0.000005 0.000000

Initial potential from superposition of free atoms

starting charge 29.99862, renormalised to 30.00000

Starting wfc are 23 randomized atomic wfcs

total cpu time spent up to now is 20.3 secs

per-process dynamical memory: 122.3 Mb

Self-consistent Calculation

iteration # 1 ecut= 50.00 Ry beta=0.99

Davidson diagonalization with overlap