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Program PWSCF v.6.0 (svn rev. 13188M) starts on 7Dec2016 at 13: 5: 8
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
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 37 37 15 309 309 76
Max 38 38 16 312 312 77
Sum 151 151 61 1243 1243 307
bravais-lattice index = 2
lattice parameter (alat) = 10.5750 a.u.
unit-cell volume = 295.6522 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 2
number of electrons = 8.00
number of Kohn-Sham states= 4
kinetic-energy cutoff = 10.0000 Ry
charge density cutoff = 40.0000 Ry
convergence threshold = 1.0E-08
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
celldm(1)= 10.575000 celldm(2)= 0.000000 celldm(3)= 0.000000
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 Al read from file:
/home/pietro/espresso-svn/pseudo/Al.pz-vbc.UPF
MD5 check sum: 614279c88ff8d45c90147292d03ed420
Pseudo is Norm-conserving, Zval = 3.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 171 points, 2 beta functions with:
l(1) = 0
l(2) = 1
PseudoPot. # 2 for As read from file:
/home/pietro/espresso-svn/pseudo/As.pz-bhs.UPF
MD5 check sum: 451cd3365afcfc94d28b1934951c34a8
Pseudo is Norm-conserving, Zval = 5.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 525 points, 2 beta functions with:
l(1) = 0
l(2) = 1
atomic species valence mass pseudopotential
Al 3.00 26.98000 Al( 1.00)
As 5.00 74.92000 As( 1.00)
24 Sym. Ops. (no inversion) found
Cartesian axes
site n. atom positions (alat units)
1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 )
number of k points= 10
cart. coord. in units 2pi/alat
k( 1) = ( -0.1250000 0.1250000 0.1250000), wk = 0.0625000
k( 2) = ( -0.3750000 0.3750000 -0.1250000), wk = 0.1875000
k( 3) = ( 0.3750000 -0.3750000 0.6250000), wk = 0.1875000
k( 4) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.1875000
k( 5) = ( -0.1250000 0.6250000 0.1250000), wk = 0.1875000
k( 6) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.3750000
k( 7) = ( 0.3750000 0.1250000 0.6250000), wk = 0.3750000
k( 8) = ( -0.1250000 -0.8750000 0.1250000), wk = 0.1875000
k( 9) = ( -0.3750000 0.3750000 0.3750000), wk = 0.0625000
k( 10) = ( 0.3750000 -0.3750000 1.1250000), wk = 0.1875000
Dense grid: 1243 G-vectors FFT dimensions: ( 15, 15, 15)
Estimated max dynamical RAM per process > 0.24Mb
Estimated total allocated dynamical RAM > 0.96Mb
Initial potential from superposition of free atoms
starting charge 7.99774, renormalised to 8.00000
Starting wfc are 8 randomized atomic wfcs
total cpu time spent up to now is 0.0 secs
per-process dynamical memory: 3.8 Mb
Self-consistent Calculation
iteration # 1 ecut= 10.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 7.72E-04, avg # of iterations = 1.0
total cpu time spent up to now is 0.1 secs
total energy = -16.88549481 Ry
Harris-Foulkes estimate = -16.90694988 Ry
estimated scf accuracy < 0.06146394 Ry
iteration # 2 ecut= 10.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 7.68E-04, avg # of iterations = 2.0
total cpu time spent up to now is 0.1 secs
total energy = -16.89216463 Ry
Harris-Foulkes estimate = -16.89412056 Ry
estimated scf accuracy < 0.00504622 Ry
iteration # 3 ecut= 10.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.31E-05, avg # of iterations = 2.0
total cpu time spent up to now is 0.1 secs
total energy = -16.89311584 Ry
Harris-Foulkes estimate = -16.89315916 Ry
estimated scf accuracy < 0.00031157 Ry
iteration # 4 ecut= 10.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.89E-06, avg # of iterations = 1.2
total cpu time spent up to now is 0.1 secs
total energy = -16.89313179 Ry
Harris-Foulkes estimate = -16.89313420 Ry
estimated scf accuracy < 0.00000518 Ry
iteration # 5 ecut= 10.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.47E-08, avg # of iterations = 3.1
total cpu time spent up to now is 0.1 secs
total energy = -16.89313482 Ry
Harris-Foulkes estimate = -16.89313603 Ry
estimated scf accuracy < 0.00000221 Ry
iteration # 6 ecut= 10.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.77E-08, avg # of iterations = 2.0
total cpu time spent up to now is 0.1 secs
End of self-consistent calculation
k =-0.1250 0.1250 0.1250 ( 165 PWs) bands (ev):
-6.7201 3.6323 4.7967 4.7967
k =-0.3750 0.3750-0.1250 ( 157 PWs) bands (ev):
-5.8919 1.0582 3.2885 4.4802
k = 0.3750-0.3750 0.6250 ( 158 PWs) bands (ev):
-5.1943 -0.4859 3.2823 3.8706
k = 0.1250-0.1250 0.3750 ( 160 PWs) bands (ev):
-6.2794 2.1983 4.0713 4.1316
k =-0.1250 0.6250 0.1250 ( 155 PWs) bands (ev):
-5.4839 0.8268 2.9808 3.3356
k = 0.6250-0.1250 0.8750 ( 158 PWs) bands (ev):
-4.7238 -0.1496 1.6753 2.7187
k = 0.3750 0.1250 0.6250 ( 158 PWs) bands (ev):
-5.2649 0.1959 2.3927 3.5960
k =-0.1250-0.8750 0.1250 ( 162 PWs) bands (ev):
-4.7816 -0.2454 2.2804 2.9207
k =-0.3750 0.3750 0.3750 ( 153 PWs) bands (ev):
-5.5854 0.0197 4.2393 4.2393
k = 0.3750-0.3750 1.1250 ( 160 PWs) bands (ev):
-4.9463 -0.1900 1.7578 3.6105
highest occupied level (ev): 4.7967
! total energy = -16.89313520 Ry
Harris-Foulkes estimate = -16.89313520 Ry
estimated scf accuracy < 4.8E-09 Ry
The total energy is the sum of the following terms:
one-electron contribution = 3.38129121 Ry
hartree contribution = 1.53615087 Ry
xc contribution = -4.79465391 Ry
ewald contribution = -17.01592337 Ry
convergence has been achieved in 6 iterations
Forces acting on atoms (Cartesian axes, Ry/au):
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
atom 2 type 2 force = 0.00000000 0.00000000 0.00000000
Total force = 0.000000 Total SCF correction = 0.000000
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= -96.85
-0.00065837 0.00000000 0.00000000 -96.85 0.00 0.00
0.00000000 -0.00065837 -0.00000000 0.00 -96.85 -0.00
-0.00000000 -0.00000000 -0.00065837 -0.00 -0.00 -96.85
Writing output data file alas.save
init_run : 0.02s CPU 0.02s WALL ( 1 calls)
electrons : 0.05s CPU 0.06s WALL ( 1 calls)
forces : 0.00s CPU 0.00s WALL ( 1 calls)
stress : 0.01s CPU 0.01s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.00s CPU 0.01s WALL ( 1 calls)
potinit : 0.00s CPU 0.00s WALL ( 1 calls)
Called by electrons:
c_bands : 0.04s CPU 0.05s WALL ( 7 calls)
sum_band : 0.01s CPU 0.01s WALL ( 7 calls)
v_of_rho : 0.00s CPU 0.00s WALL ( 7 calls)
mix_rho : 0.00s CPU 0.00s WALL ( 7 calls)
Called by c_bands:
init_us_2 : 0.01s CPU 0.00s WALL ( 170 calls)
cegterg : 0.04s CPU 0.04s WALL ( 70 calls)
Called by sum_band:
Called by *egterg:
h_psi : 0.01s CPU 0.03s WALL ( 213 calls)
g_psi : 0.00s CPU 0.00s WALL ( 133 calls)
cdiaghg : 0.02s CPU 0.01s WALL ( 193 calls)
Called by h_psi:
h_psi:pot : 0.01s CPU 0.03s WALL ( 213 calls)
h_psi:calbec : 0.00s CPU 0.00s WALL ( 213 calls)
vloc_psi : 0.00s CPU 0.03s WALL ( 213 calls)
add_vuspsi : 0.00s CPU 0.00s WALL ( 213 calls)
General routines
calbec : 0.01s CPU 0.01s WALL ( 263 calls)
fft : 0.00s CPU 0.00s WALL ( 34 calls)
fftw : 0.00s CPU 0.03s WALL ( 1980 calls)
davcio : 0.00s CPU 0.00s WALL ( 10 calls)
Parallel routines
fft_scatter : 0.00s CPU 0.01s WALL ( 2014 calls)
PWSCF : 0.18s CPU 0.19s WALL
This run was terminated on: 13: 5: 8 7Dec2016
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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