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WARNING: Linux kernel CMA support was requested via the
btl_vader_single_copy_mechanism MCA variable, but CMA support is
not available due to restrictive ptrace settings.
The vader shared memory BTL will fall back on another single-copy
mechanism if one is available. This may result in lower performance.
Local host: kawamurasurf
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Program PWSCF v.6.5 starts on 22Jan2020 at 14:42:17
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);
"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
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 & OpenMP), running on 4 processor cores
Number of MPI processes: 4
Threads/MPI process: 1
MPI processes distributed on 1 nodes
R & G space division: proc/nbgrp/npool/nimage = 4
Reading input from mgb2.scf.in
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 Mg.pbe-n-kjpaw_psl.0.3.0.upf: wavefunction(s) 3S renormalized
file B.pbe-n-kjpaw_psl.0.1.upf: wavefunction(s) 2P renormalized
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
[opt_tetra] Optimized tetrahedron method is used.
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 289 115 37 9191 2315 403
Max 290 116 38 9194 2316 406
Sum 1159 463 151 36773 9263 1619
bravais-lattice index = 4
lattice parameter (alat) = 5.8086 a.u.
unit-cell volume = 194.3605 (a.u.)^3
number of atoms/cell = 3
number of atomic types = 2
number of electrons = 8.00
number of Kohn-Sham states= 8
kinetic-energy cutoff = 50.0000 Ry
charge density cutoff = 500.0000 Ry
convergence threshold = 1.0E-06
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation= SLA PW PBX PBC
( 1 4 3 4 0 0 0)
celldm(1)= 5.808564 celldm(2)= 0.000000 celldm(3)= 1.145173
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of alat)
a(1) = ( 1.000000 0.000000 0.000000 )
a(2) = ( -0.500000 0.866025 0.000000 )
a(3) = ( 0.000000 0.000000 1.145173 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 0.577350 -0.000000 )
b(2) = ( 0.000000 1.154701 0.000000 )
b(3) = ( 0.000000 -0.000000 0.873230 )
PseudoPot. # 1 for Mg read from file:
/home/kawamura/program/qe/qe-dev/pseudo/Mg.pbe-n-kjpaw_psl.0.3.0.upf
MD5 check sum: 341b17df3c764b4a55ccb4f3000d0315
Pseudo is Projector augmented-wave + core cor, Zval = 2.0
Generated using "atomic" code by A. Dal Corso v.5.0.99 svn rev. 10869
Shape of augmentation charge: PSQ
Using radial grid of 1129 points, 4 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
Q(r) pseudized with 0 coefficients
PseudoPot. # 2 for B read from file:
/home/kawamura/program/qe/qe-dev/pseudo/B.pbe-n-kjpaw_psl.0.1.upf
MD5 check sum: 9c2bb239987609446c0f669e8ea02858
Pseudo is Projector augmented-wave + core cor, Zval = 3.0
Generated using "atomic" code by A. Dal Corso v.5.0.99 svn rev. 10869
Shape of augmentation charge: BESSEL
Using radial grid of 1059 points, 4 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
Q(r) pseudized with 0 coefficients
atomic species valence mass pseudopotential
Mg 2.00 24.30500 Mg( 1.00)
B 3.00 10.81100 B ( 1.00)
24 Sym. Ops., with inversion, found
Cartesian axes
site n. atom positions (alat units)
1 Mg tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
2 B tau( 2) = ( -0.0000000 0.5773503 0.5725865 )
3 B tau( 3) = ( 0.5000000 0.2886751 0.5725865 )
number of k points= 210 (tetrahedron method)
Number of k-points >= 100: set verbosity='high' to print them.
Dense grid: 36773 G-vectors FFT dimensions: ( 45, 45, 48)
Smooth grid: 9263 G-vectors FFT dimensions: ( 27, 27, 30)
Estimated max dynamical RAM per process > 20.55 MB
Estimated total dynamical RAM > 82.21 MB
Check: negative core charge= -0.000006
Initial potential from superposition of free atoms
starting charge 7.99851, renormalised to 8.00000
Starting wfcs are 12 randomized atomic wfcs
Checking if some PAW data can be deallocated...
total cpu time spent up to now is 8.9 secs
Self-consistent Calculation
iteration # 1 ecut= 50.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 3.0
total cpu time spent up to now is 18.3 secs
total energy = -56.47309717 Ry
estimated scf accuracy < 0.30727267 Ry
iteration # 2 ecut= 50.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.84E-03, avg # of iterations = 2.5
total cpu time spent up to now is 27.3 secs
total energy = -56.55373505 Ry
estimated scf accuracy < 0.05361572 Ry
iteration # 3 ecut= 50.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.70E-04, avg # of iterations = 2.3
total cpu time spent up to now is 36.9 secs
total energy = -56.56588788 Ry
estimated scf accuracy < 0.00044992 Ry
iteration # 4 ecut= 50.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.62E-06, avg # of iterations = 5.9
total cpu time spent up to now is 50.7 secs
total energy = -56.56655703 Ry
estimated scf accuracy < 0.00002712 Ry
iteration # 5 ecut= 50.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.39E-07, avg # of iterations = 2.6
total cpu time spent up to now is 59.9 secs
End of self-consistent calculation
Number of k-points >= 100: set verbosity='high' to print the bands.
the Fermi energy is 7.6578 ev
! total energy = -56.56656388 Ry
total all-electron energy = -500.099469 Ry
estimated scf accuracy < 0.00000077 Ry
The total energy is the sum of the following terms:
one-electron contribution = 5.23321238 Ry
hartree contribution = 1.92778217 Ry
xc contribution = -7.42089909 Ry
ewald contribution = -14.42686444 Ry
one-center paw contrib. = -41.87979491 Ry
convergence has been achieved in 5 iterations
Writing output data file /home/kawamura/program/qe/qe-dev/tempdir/mgb2.save/
init_run : 3.38s CPU 3.83s WALL ( 1 calls)
electrons : 43.39s CPU 51.04s WALL ( 1 calls)
Called by init_run:
wfcinit : 2.38s CPU 2.75s WALL ( 1 calls)
potinit : 0.25s CPU 0.30s WALL ( 1 calls)
hinit0 : 0.55s CPU 0.56s WALL ( 1 calls)
Called by electrons:
c_bands : 25.22s CPU 31.39s WALL ( 5 calls)
sum_band : 17.41s CPU 18.57s WALL ( 5 calls)
v_of_rho : 0.22s CPU 0.30s WALL ( 6 calls)
newd : 0.23s CPU 0.26s WALL ( 6 calls)
PAW_pot : 0.42s CPU 0.64s WALL ( 6 calls)
mix_rho : 0.05s CPU 0.03s WALL ( 5 calls)
Called by c_bands:
init_us_2 : 0.77s CPU 0.60s WALL ( 2310 calls)
cegterg : 24.11s CPU 29.41s WALL ( 1050 calls)
Called by sum_band:
sum_band:bec : 0.02s CPU 0.02s WALL ( 1050 calls)
addusdens : 0.19s CPU 0.23s WALL ( 5 calls)
Called by *egterg:
h_psi : 21.22s CPU 26.41s WALL ( 4675 calls)
s_psi : 0.89s CPU 0.82s WALL ( 4675 calls)
g_psi : 0.22s CPU 0.22s WALL ( 3415 calls)
cdiaghg : 1.23s CPU 1.24s WALL ( 4465 calls)
Called by h_psi:
h_psi:calbec : 0.86s CPU 1.19s WALL ( 4675 calls)
vloc_psi : 19.50s CPU 24.27s WALL ( 4675 calls)
add_vuspsi : 0.83s CPU 0.83s WALL ( 4675 calls)
General routines
calbec : 1.08s CPU 1.53s WALL ( 5725 calls)
fft : 0.12s CPU 0.19s WALL ( 76 calls)
ffts : 0.00s CPU 0.01s WALL ( 11 calls)
fftw : 20.55s CPU 26.17s WALL ( 62664 calls)
interpolate : 0.02s CPU 0.02s WALL ( 6 calls)
Parallel routines
fft_scatt_xy : 1.83s CPU 2.15s WALL ( 62751 calls)
fft_scatt_yz : 4.00s CPU 8.88s WALL ( 62751 calls)
PWSCF : 51.70s CPU 1m 3.08s WALL
This run was terminated on: 14:43:21 22Jan2020
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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