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Program PWSCF v.6.0 (svn rev. 13317) starts on 18Feb2017 at 20:15:59
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 1 processors
Waiting for input...
Reading input from standard input
Message from routine read_cards :
DEPRECATED: no units specified in ATOMIC_POSITIONS card
Message from routine read_cards :
ATOMIC_POSITIONS: units set to alat
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
Message from routine setup:
no reason to have ecutrho>4*ecutwfc
G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 1725 1137 373 20077 10919 2021
bravais-lattice index = 6
lattice parameter (alat) = 12.0000 a.u.
unit-cell volume = 648.0000 (a.u.)^3
number of atoms/cell = 1
number of atomic types = 1
number of electrons = 3.00
number of Kohn-Sham states= 6
kinetic-energy cutoff = 25.0000 Ry
charge density cutoff = 150.0000 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)= 12.000000 celldm(2)= 0.000000 celldm(3)= 0.375000
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) = ( 0.000000 1.000000 0.000000 )
a(3) = ( 0.000000 0.000000 0.375000 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 0.000000 0.000000 )
b(2) = ( 0.000000 1.000000 0.000000 )
b(3) = ( 0.000000 0.000000 2.666667 )
PseudoPot. # 1 for Al read from file:
/scratch/scitas/nvarini/espresso_trunk_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
atomic species valence mass pseudopotential
Al 3.00 26.98000 Al( 1.00)
16 Sym. Ops., with inversion, found
Cartesian axes
site n. atom positions (alat units)
1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
number of k points= 12 Marzari-Vanderbilt smearing, width (Ry)= 0.0100
cart. coord. in units 2pi/alat
k( 1) = ( 0.2500000 0.2500000 0.0555556), wk = 0.1666667
k( 2) = ( 0.2500000 0.2500000 0.1666667), wk = 0.1666667
k( 3) = ( 0.2500000 0.2500000 0.2777778), wk = 0.1666667
k( 4) = ( 0.2500000 0.2500000 0.3888889), wk = 0.1666667
k( 5) = ( 0.2500000 0.2500000 0.5000000), wk = 0.1666667
k( 6) = ( 0.2500000 0.2500000 0.6111111), wk = 0.1666667
k( 7) = ( 0.2500000 0.2500000 0.7222222), wk = 0.1666667
k( 8) = ( 0.2500000 0.2500000 0.8333333), wk = 0.1666667
k( 9) = ( 0.2500000 0.2500000 0.9444444), wk = 0.1666667
k( 10) = ( 0.2500000 0.2500000 1.0555556), wk = 0.1666667
k( 11) = ( 0.2500000 0.2500000 1.1666667), wk = 0.1666667
k( 12) = ( 0.2500000 0.2500000 1.2777778), wk = 0.1666667
Dense grid: 20077 G-vectors FFT dimensions: ( 48, 48, 18)
Smooth grid: 10919 G-vectors FFT dimensions: ( 40, 40, 15)
Estimated max dynamical RAM per process > 13.05MB
Initial potential from superposition of free atoms
Check: negative starting charge= -0.001140
starting charge 2.99794, renormalised to 3.00000
negative rho (up, down): 1.141E-03 0.000E+00
Starting wfc are 4 randomized atomic wfcs + 2 random wfc
total cpu time spent up to now is 0.1 secs
per-process dynamical memory: 48.3 Mb
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 5.6
negative rho (up, down): 3.966E-05 0.000E+00
total cpu time spent up to now is 0.3 secs
total energy = -4.02554682 Ry
Harris-Foulkes estimate = -4.04079763 Ry
estimated scf accuracy < 0.03995611 Ry
iteration # 2 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.33E-03, avg # of iterations = 1.0
total cpu time spent up to now is 0.4 secs
total energy = -4.03050792 Ry
Harris-Foulkes estimate = -4.03053736 Ry
estimated scf accuracy < 0.00087935 Ry
iteration # 3 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.93E-05, avg # of iterations = 4.4
total cpu time spent up to now is 0.6 secs
total energy = -4.03062942 Ry
Harris-Foulkes estimate = -4.03061840 Ry
estimated scf accuracy < 0.00005488 Ry
iteration # 4 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.83E-06, avg # of iterations = 2.4
total cpu time spent up to now is 0.7 secs
total energy = -4.03063248 Ry
Harris-Foulkes estimate = -4.03063114 Ry
estimated scf accuracy < 0.00000017 Ry
iteration # 5 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.60E-09, avg # of iterations = 2.3
total cpu time spent up to now is 0.8 secs
total energy = -4.03063272 Ry
Harris-Foulkes estimate = -4.03063259 Ry
estimated scf accuracy < 0.00000001 Ry
iteration # 6 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.54E-10, avg # of iterations = 1.0
total cpu time spent up to now is 0.9 secs
End of self-consistent calculation
k = 0.2500 0.2500 0.0556 ( 1380 PWs) bands (ev):
-8.5727 -2.5657 -2.5365 1.3671 2.3694 2.4499
k = 0.2500 0.2500 0.1667 ( 1381 PWs) bands (ev):
-8.4823 -2.4808 -2.4517 1.4531 2.4585 2.5403
k = 0.2500 0.2500 0.2778 ( 1370 PWs) bands (ev):
-8.3020 -2.3108 -2.2821 1.6238 2.6358 2.7210
k = 0.2500 0.2500 0.3889 ( 1376 PWs) bands (ev):
-8.0332 -2.0560 -2.0277 1.8753 2.8990 2.9921
k = 0.2500 0.2500 0.5000 ( 1378 PWs) bands (ev):
-7.6774 -1.7162 -1.6885 2.1977 3.2417 3.3534
k = 0.2500 0.2500 0.6111 ( 1377 PWs) bands (ev):
-7.2375 -1.2916 -1.2645 2.5571 3.6412 3.8049
k = 0.2500 0.2500 0.7222 ( 1377 PWs) bands (ev):
-6.7169 -0.7823 -0.7558 2.7951 3.9938 4.3463
k = 0.2500 0.2500 0.8333 ( 1371 PWs) bands (ev):
-6.1210 -0.1888 -0.1625 2.4292 4.2897 4.9773
k = 0.2500 0.2500 0.9444 ( 1363 PWs) bands (ev):
-5.4585 0.4862 0.5150 1.5476 4.8579 5.7906
k = 0.2500 0.2500 1.0556 ( 1353 PWs) bands (ev):
-4.7466 0.5438 1.2630 1.2755 5.5939 6.4146
k = 0.2500 0.2500 1.1667 ( 1350 PWs) bands (ev):
-4.0298 -0.3775 2.0970 2.1145 5.2244 5.2488
k = 0.2500 0.2500 1.2778 ( 1353 PWs) bands (ev):
-3.4639 -1.0534 2.9792 2.9946 4.1732 4.1968
the Fermi energy is -2.1908 ev
! total energy = -4.03063273 Ry
Harris-Foulkes estimate = -4.03063272 Ry
estimated scf accuracy < 4.5E-10 Ry
The total energy is the sum of the following terms:
one-electron contribution = -2.39223012 Ry
hartree contribution = 1.51915377 Ry
xc contribution = -1.37538147 Ry
ewald contribution = -1.78254032 Ry
smearing contrib. (-TS) = 0.00036540 Ry
convergence has been achieved in 6 iterations
Writing output data file alw.save
init_run : 0.07s CPU 0.07s WALL ( 1 calls)
electrons : 0.82s CPU 0.83s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.04s CPU 0.04s WALL ( 1 calls)
potinit : 0.01s CPU 0.01s WALL ( 1 calls)
Called by electrons:
c_bands : 0.64s CPU 0.64s WALL ( 6 calls)
sum_band : 0.14s CPU 0.15s WALL ( 6 calls)
v_of_rho : 0.02s CPU 0.02s WALL ( 7 calls)
mix_rho : 0.01s CPU 0.01s WALL ( 6 calls)
Called by c_bands:
init_us_2 : 0.02s CPU 0.03s WALL ( 156 calls)
cegterg : 0.61s CPU 0.62s WALL ( 72 calls)
Called by sum_band:
Called by *egterg:
h_psi : 0.55s CPU 0.56s WALL ( 285 calls)
g_psi : 0.01s CPU 0.01s WALL ( 201 calls)
cdiaghg : 0.02s CPU 0.03s WALL ( 273 calls)
Called by h_psi:
h_psi:pot : 0.55s CPU 0.55s WALL ( 285 calls)
h_psi:calbec : 0.00s CPU 0.01s WALL ( 285 calls)
vloc_psi : 0.54s CPU 0.54s WALL ( 285 calls)
add_vuspsi : 0.00s CPU 0.01s WALL ( 285 calls)
General routines
calbec : 0.00s CPU 0.01s WALL ( 285 calls)
fft : 0.02s CPU 0.02s WALL ( 45 calls)
ffts : 0.01s CPU 0.00s WALL ( 13 calls)
fftw : 0.52s CPU 0.53s WALL ( 2900 calls)
interpolate : 0.01s CPU 0.01s WALL ( 13 calls)
davcio : 0.00s CPU 0.00s WALL ( 12 calls)
Parallel routines
fft_scatter : 0.07s CPU 0.07s WALL ( 2958 calls)
PWSCF : 0.93s CPU 0.97s WALL
This run was terminated on: 20:16: 0 18Feb2017
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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