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Program PWSCF v.6.0 (svn rev. 13188M) starts on 7Dec2016 at 13:11:58
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 118 55 18 1712 556 102
Max 119 56 19 1715 558 104
Sum 475 223 73 6855 2229 411
bravais-lattice index = 2
lattice parameter (alat) = 7.4200 a.u.
unit-cell volume = 102.1296 (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 = 250.0000 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)
Non magnetic calculation with spin-orbit
celldm(1)= 7.420000 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-pz-n-rrkjus.UPF
MD5 check sum: 4baafe8ec1942611396c7a5466f52249
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: 6855 G-vectors FFT dimensions: ( 27, 27, 27)
Smooth grid: 2229 G-vectors FFT dimensions: ( 20, 20, 20)
Estimated max dynamical RAM per process > 3.81Mb
Estimated total allocated dynamical RAM > 15.22Mb
Check: negative/imaginary core charge= -0.000004 0.000000
Initial potential from superposition of free atoms
starting charge 9.99989, renormalised to 10.00000
Starting wfc are 12 randomized atomic wfcs + 6 random wfc
total cpu time spent up to now is 0.5 secs
per-process dynamical memory: 9.1 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 = 2.57E-05, avg # of iterations = 3.0
total cpu time spent up to now is 0.7 secs
total energy = -69.50295795 Ry
Harris-Foulkes estimate = -69.50457718 Ry
estimated scf accuracy < 0.00286164 Ry
iteration # 2 ecut= 30.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.86E-05, avg # of iterations = 2.0
total cpu time spent up to now is 0.8 secs
total energy = -69.50353153 Ry
Harris-Foulkes estimate = -69.50383508 Ry
estimated scf accuracy < 0.00052124 Ry
iteration # 3 ecut= 30.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.21E-06, avg # of iterations = 2.0
total cpu time spent up to now is 0.9 secs
total energy = -69.50364564 Ry
Harris-Foulkes estimate = -69.50365148 Ry
estimated scf accuracy < 0.00002195 Ry
iteration # 4 ecut= 30.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.20E-07, avg # of iterations = 1.0
total cpu time spent up to now is 1.0 secs
total energy = -69.50364750 Ry
Harris-Foulkes estimate = -69.50364751 Ry
estimated scf accuracy < 0.00000002 Ry
iteration # 5 ecut= 30.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.42E-10, avg # of iterations = 3.0
total cpu time spent up to now is 1.0 secs
End of self-consistent calculation
k =-0.2500 0.2500 0.2500 ( 289 PWs) bands (ev):
9.3170 9.3170 13.3104 13.3104 13.5795 13.5795 14.7740 14.7740
16.0687 16.0687 16.6619 16.6619 31.1505 31.1505 35.9702 35.9702
39.8080 39.8081
k = 0.2500-0.2500 0.7500 ( 283 PWs) bands (ev):
11.2908 11.2908 12.4158 12.4158 13.9356 13.9356 15.5885 15.5885
17.8742 17.8742 20.6638 20.6638 25.0086 25.0086 31.6341 31.6341
33.8372 33.8372
the Fermi energy is 17.9726 ev
! total energy = -69.50364756 Ry
Harris-Foulkes estimate = -69.50364757 Ry
estimated scf accuracy < 5.1E-09 Ry
The total energy is the sum of the following terms:
one-electron contribution = 17.02511136 Ry
hartree contribution = 3.82830533 Ry
xc contribution = -28.56280110 Ry
ewald contribution = -61.79059399 Ry
smearing contrib. (-TS) = -0.00366916 Ry
convergence has been achieved in 5 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
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= -23.03
-0.00015656 0.00000000 0.00000000 -23.03 0.00 0.00
0.00000000 -0.00015656 0.00000000 0.00 -23.03 0.00
0.00000000 0.00000000 -0.00015656 0.00 0.00 -23.03
Writing output data file platinum.save
init_run : 0.30s CPU 0.39s WALL ( 1 calls)
electrons : 0.46s CPU 0.51s WALL ( 1 calls)
forces : 0.03s CPU 0.04s WALL ( 1 calls)
stress : 0.15s CPU 0.16s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.01s CPU 0.01s WALL ( 1 calls)
potinit : 0.01s CPU 0.01s WALL ( 1 calls)
Called by electrons:
c_bands : 0.17s CPU 0.19s WALL ( 6 calls)
sum_band : 0.13s CPU 0.15s WALL ( 6 calls)
v_of_rho : 0.00s CPU 0.01s WALL ( 6 calls)
newd : 0.15s CPU 0.17s WALL ( 6 calls)
mix_rho : 0.01s CPU 0.01s WALL ( 6 calls)
Called by c_bands:
init_us_2 : 0.01s CPU 0.00s WALL ( 30 calls)
cegterg : 0.17s CPU 0.18s WALL ( 12 calls)
Called by sum_band:
sum_band:bec : 0.01s CPU 0.02s WALL ( 12 calls)
addusdens : 0.09s CPU 0.10s WALL ( 6 calls)
Called by *egterg:
h_psi : 0.07s CPU 0.09s WALL ( 46 calls)
s_psi : 0.01s CPU 0.01s WALL ( 46 calls)
g_psi : 0.00s CPU 0.00s WALL ( 32 calls)
cdiaghg : 0.05s CPU 0.05s WALL ( 42 calls)
Called by h_psi:
h_psi:pot : 0.07s CPU 0.09s WALL ( 46 calls)
h_psi:calbec : 0.00s CPU 0.01s WALL ( 46 calls)
vloc_psi : 0.05s CPU 0.07s WALL ( 46 calls)
add_vuspsi : 0.01s CPU 0.01s WALL ( 46 calls)
General routines
calbec : 0.00s CPU 0.02s WALL ( 68 calls)
fft : 0.02s CPU 0.05s WALL ( 149 calls)
ffts : 0.00s CPU 0.00s WALL ( 48 calls)
fftw : 0.05s CPU 0.06s WALL ( 2864 calls)
interpolate : 0.01s CPU 0.01s WALL ( 48 calls)
davcio : 0.00s CPU 0.00s WALL ( 2 calls)
Parallel routines
fft_scatter : 0.04s CPU 0.04s WALL ( 3061 calls)
PWSCF : 1.16s CPU 1.35s WALL
This run was terminated on: 13:11:59 7Dec2016
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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