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Program PWSCF v.6.0 (svn rev. 13188M) starts on 7Dec2016 at 13:15:13
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
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
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 145 60 18 2350 605 102
Max 146 61 19 2353 606 104
Sum 583 241 73 9409 2421 411
bravais-lattice index = 2
lattice parameter (alat) = 7.5500 a.u.
unit-cell volume = 107.5922 (a.u.)^3
number of atoms/cell = 1
number of atomic types = 1
number of electrons = 10.00
number of Kohn-Sham states= 18
kinetic-energy cutoff = 30.0000 Ry
charge density cutoff = 300.0000 Ry
convergence threshold = 1.0E-12
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = SLA PW PBX PBC ( 1 4 3 4 0 0)
Non magnetic calculation with spin-orbit
celldm(1)= 7.550000 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 Pt read from file:
/home/pietro/espresso-svn/pseudo/Pt.rel-pbe-n-rrkjus.UPF
MD5 check sum: f1163e321df7e874ff6c87b26313b9cd
Pseudo is Ultrasoft + core correction, Zval = 10.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 1277 points, 6 beta functions with:
l(1) = 2
l(2) = 2
l(3) = 2
l(4) = 2
l(5) = 1
l(6) = 1
Q(r) pseudized with 0 coefficients
atomic species valence mass pseudopotential
Pt 10.00 195.07800 Pt( 1.00)
48 Sym. Ops., with inversion, found
Cartesian axes
site n. atom positions (alat units)
1 Pt tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
number of k points= 2 Marzari-Vanderbilt smearing, width (Ry)= 0.0200
cart. coord. in units 2pi/alat
k( 1) = ( -0.2500000 0.2500000 0.2500000), wk = 0.2500000
k( 2) = ( 0.2500000 -0.2500000 0.7500000), wk = 0.7500000
Dense grid: 9409 G-vectors FFT dimensions: ( 30, 30, 30)
Smooth grid: 2421 G-vectors FFT dimensions: ( 20, 20, 20)
Estimated max dynamical RAM per process > 5.05Mb
Estimated total allocated dynamical RAM > 20.19Mb
Initial potential from superposition of free atoms
starting charge 9.99986, renormalised to 10.00000
Starting wfc are 12 randomized atomic wfcs + 6 random wfc
total cpu time spent up to now is 0.7 secs
per-process dynamical memory: 10.1 Mb
Self-consistent Calculation
iteration # 1 ecut= 30.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 5.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 1.72E-05, avg # of iterations = 2.5
total cpu time spent up to now is 0.9 secs
total energy = -90.21399112 Ry
Harris-Foulkes estimate = -90.21455752 Ry
estimated scf accuracy < 0.00190135 Ry
iteration # 2 ecut= 30.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.90E-05, avg # of iterations = 2.0
total cpu time spent up to now is 1.0 secs
total energy = -90.21429831 Ry
Harris-Foulkes estimate = -90.21444278 Ry
estimated scf accuracy < 0.00031629 Ry
iteration # 3 ecut= 30.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.16E-06, avg # of iterations = 2.0
total cpu time spent up to now is 1.1 secs
total energy = -90.21437282 Ry
Harris-Foulkes estimate = -90.21437323 Ry
estimated scf accuracy < 0.00002739 Ry
iteration # 4 ecut= 30.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.74E-07, avg # of iterations = 1.0
total cpu time spent up to now is 1.2 secs
total energy = -90.21437557 Ry
Harris-Foulkes estimate = -90.21437556 Ry
estimated scf accuracy < 0.00000007 Ry
iteration # 5 ecut= 30.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.58E-10, avg # of iterations = 3.0
total cpu time spent up to now is 1.4 secs
total energy = -90.21437568 Ry
Harris-Foulkes estimate = -90.21437569 Ry
estimated scf accuracy < 0.00000002 Ry
iteration # 6 ecut= 30.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.74E-10, avg # of iterations = 1.0
total cpu time spent up to now is 1.5 secs
total energy = -90.21437568 Ry
Harris-Foulkes estimate = -90.21437569 Ry
estimated scf accuracy < 1.7E-09 Ry
iteration # 7 ecut= 30.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.65E-11, avg # of iterations = 2.0
total cpu time spent up to now is 1.6 secs
total energy = -90.21437569 Ry
Harris-Foulkes estimate = -90.21437569 Ry
estimated scf accuracy < 7.6E-12 Ry
iteration # 8 ecut= 30.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 2.0
total cpu time spent up to now is 1.7 secs
total energy = -90.21437568 Ry
Harris-Foulkes estimate = -90.21437568 Ry
estimated scf accuracy < 1.6E-12 Ry
iteration # 9 ecut= 30.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 1.0
total cpu time spent up to now is 1.9 secs
End of self-consistent calculation
k =-0.2500 0.2500 0.2500 ( 302 PWs) bands (ev):
8.9305 8.9305 12.7054 12.7054 12.9119 12.9119 14.1045 14.1045
15.2417 15.2417 15.8177 15.8177 29.8118 29.8118 34.7512 34.7512
38.2229 38.2229
k = 0.2500-0.2500 0.7500 ( 298 PWs) bands (ev):
10.8397 10.8397 11.8852 11.8852 13.3010 13.3010 14.8260 14.8260
16.8893 16.8893 19.5990 19.5990 23.8498 23.8498 30.2151 30.2151
32.4551 32.4551
the Fermi energy is 16.9877 ev
! total energy = -90.21437568 Ry
Harris-Foulkes estimate = -90.21437568 Ry
estimated scf accuracy < 1.6E-15 Ry
The total energy is the sum of the following terms:
one-electron contribution = 16.16438155 Ry
hartree contribution = 4.16682734 Ry
xc contribution = -49.81526546 Ry
ewald contribution = -60.72664999 Ry
smearing contrib. (-TS) = -0.00366913 Ry
convergence has been achieved in 9 iterations
Forces acting on atoms (Cartesian axes, Ry/au):
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
Total force = 0.000000 Total SCF correction = 0.000000
Writing output data file Pt_pbe.save
init_run : 0.36s CPU 0.50s WALL ( 1 calls)
electrons : 1.00s CPU 1.20s WALL ( 1 calls)
forces : 0.05s CPU 0.06s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.00s CPU 0.01s WALL ( 1 calls)
potinit : 0.02s CPU 0.02s WALL ( 1 calls)
Called by electrons:
c_bands : 0.28s CPU 0.33s WALL ( 10 calls)
sum_band : 0.31s CPU 0.39s WALL ( 10 calls)
v_of_rho : 0.08s CPU 0.09s WALL ( 10 calls)
newd : 0.31s CPU 0.35s WALL ( 10 calls)
mix_rho : 0.02s CPU 0.03s WALL ( 10 calls)
Called by c_bands:
init_us_2 : 0.00s CPU 0.00s WALL ( 44 calls)
cegterg : 0.26s CPU 0.31s WALL ( 20 calls)
Called by sum_band:
sum_band:bec : 0.03s CPU 0.03s WALL ( 20 calls)
addusdens : 0.22s CPU 0.28s WALL ( 10 calls)
Called by *egterg:
h_psi : 0.10s CPU 0.17s WALL ( 65 calls)
s_psi : 0.02s CPU 0.02s WALL ( 65 calls)
g_psi : 0.00s CPU 0.00s WALL ( 43 calls)
cdiaghg : 0.08s CPU 0.06s WALL ( 61 calls)
Called by h_psi:
h_psi:pot : 0.10s CPU 0.17s WALL ( 65 calls)
h_psi:calbec : 0.01s CPU 0.02s WALL ( 65 calls)
vloc_psi : 0.09s CPU 0.13s WALL ( 65 calls)
add_vuspsi : 0.00s CPU 0.02s WALL ( 65 calls)
General routines
calbec : 0.02s CPU 0.02s WALL ( 93 calls)
fft : 0.13s CPU 0.21s WALL ( 315 calls)
ffts : 0.01s CPU 0.01s WALL ( 80 calls)
fftw : 0.10s CPU 0.13s WALL ( 4372 calls)
interpolate : 0.05s CPU 0.04s WALL ( 80 calls)
davcio : 0.00s CPU 0.00s WALL ( 2 calls)
Parallel routines
fft_scatter : 0.13s CPU 0.20s WALL ( 4767 calls)
PWSCF : 1.64s CPU 2.00s WALL
This run was terminated on: 13:15:15 7Dec2016
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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