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Program PWSCF v.6.0 (svn rev. 13317) starts on 18Feb2017 at 20:36:46
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
Found symmetry operation: I + ( -0.5000 -0.5000 0.2500)
This is a supercell, fractional translations are disabled
G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 325 221 69 12501 6843 1149
bravais-lattice index = 6
lattice parameter (alat) = 5.2300 a.u.
unit-cell volume = 404.6186 (a.u.)^3
number of atoms/cell = 4
number of atomic types = 1
number of electrons = 40.00
number of Kohn-Sham states= 48
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)
Non magnetic calculation with spin-orbit
celldm(1)= 5.230000 celldm(2)= 0.000000 celldm(3)= 2.828400
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 2.828400 )
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 0.353557 )
PseudoPot. # 1 for Pt read from file:
/scratch/scitas/nvarini/espresso_trunk_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)
16 Sym. Ops., with inversion, found
Cartesian axes
site n. atom positions (alat units)
1 Pt tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
2 Pt tau( 2) = ( 0.5000000 0.5000000 0.7071000 )
3 Pt tau( 3) = ( 0.0000000 0.0000000 1.4142000 )
4 Pt tau( 4) = ( 0.5000000 0.5000000 2.1213000 )
number of k points= 1 Marzari-Vanderbilt smearing, width (Ry)= 0.0200
cart. coord. in units 2pi/alat
k( 1) = ( 0.2500000 0.2500000 -0.1767784), wk = 1.0000000
Dense grid: 12501 G-vectors FFT dimensions: ( 24, 24, 60)
Smooth grid: 6843 G-vectors FFT dimensions: ( 18, 18, 48)
Estimated max dynamical RAM per process > 36.63MB
Check: negative/imaginary core charge= -0.000009 0.000000
Initial potential from superposition of free atoms
starting charge 39.99958, renormalised to 40.00000
Starting wfc are 48 randomized atomic wfcs
total cpu time spent up to now is 0.6 secs
per-process dynamical memory: 63.3 Mb
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 3.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 1.57E-04, avg # of iterations = 2.0
total cpu time spent up to now is 1.3 secs
total energy = -278.15605741 Ry
Harris-Foulkes estimate = -278.20059965 Ry
estimated scf accuracy < 0.06842042 Ry
iteration # 2 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.71E-04, avg # of iterations = 2.0
total cpu time spent up to now is 1.7 secs
total energy = -278.16924236 Ry
Harris-Foulkes estimate = -278.17409189 Ry
estimated scf accuracy < 0.00763540 Ry
iteration # 3 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.91E-05, avg # of iterations = 2.0
total cpu time spent up to now is 2.0 secs
total energy = -278.17100333 Ry
Harris-Foulkes estimate = -278.17123435 Ry
estimated scf accuracy < 0.00042317 Ry
iteration # 4 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.06E-06, avg # of iterations = 3.0
total cpu time spent up to now is 2.5 secs
total energy = -278.17069123 Ry
Harris-Foulkes estimate = -278.17141254 Ry
estimated scf accuracy < 0.00539046 Ry
iteration # 5 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.06E-06, avg # of iterations = 2.0
total cpu time spent up to now is 2.8 secs
total energy = -278.17108729 Ry
Harris-Foulkes estimate = -278.17111585 Ry
estimated scf accuracy < 0.00024148 Ry
iteration # 6 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.04E-07, avg # of iterations = 1.0
total cpu time spent up to now is 3.2 secs
total energy = -278.17110012 Ry
Harris-Foulkes estimate = -278.17110268 Ry
estimated scf accuracy < 0.00000778 Ry
iteration # 7 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.94E-08, avg # of iterations = 2.0
total cpu time spent up to now is 3.5 secs
total energy = -278.17110147 Ry
Harris-Foulkes estimate = -278.17110148 Ry
estimated scf accuracy < 0.00000003 Ry
iteration # 8 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 8.28E-11, avg # of iterations = 3.0
total cpu time spent up to now is 4.0 secs
total energy = -278.17110150 Ry
Harris-Foulkes estimate = -278.17110151 Ry
estimated scf accuracy < 0.00000002 Ry
iteration # 9 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.64E-11, avg # of iterations = 2.0
total cpu time spent up to now is 4.3 secs
End of self-consistent calculation
k = 0.2500 0.2500-0.1768 ( 854 PWs) bands (ev):
10.7012 10.7012 10.7013 10.7013 12.2135 12.2135 12.2135 12.2135
12.4144 12.4144 12.4144 12.4144 12.6346 12.6346 12.6347 12.6347
13.2809 13.2809 13.2809 13.2809 13.6782 13.6782 13.6782 13.6782
15.6546 15.6546 15.6547 15.6547 15.8649 15.8649 15.8649 15.8649
15.9844 15.9844 15.9844 15.9844 17.3141 17.3141 17.3141 17.3141
17.8525 17.8525 17.8525 17.8525 21.8662 21.8662 21.8662 21.8662
the Fermi energy is 17.5511 ev
! total energy = -278.17110150 Ry
Harris-Foulkes estimate = -278.17110150 Ry
estimated scf accuracy < 1.7E-09 Ry
The total energy is the sum of the following terms:
one-electron contribution = 69.16065584 Ry
hartree contribution = 14.75447301 Ry
xc contribution = -114.13525774 Ry
ewald contribution = -247.95391414 Ry
smearing contrib. (-TS) = 0.00294153 Ry
convergence has been achieved in 9 iterations
Writing output data file pt4.save
init_run : 0.51s CPU 0.55s WALL ( 1 calls)
electrons : 3.29s CPU 3.73s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.05s CPU 0.05s WALL ( 1 calls)
potinit : 0.02s CPU 0.02s WALL ( 1 calls)
Called by electrons:
c_bands : 1.54s CPU 1.60s WALL ( 10 calls)
sum_band : 1.02s CPU 1.21s WALL ( 10 calls)
v_of_rho : 0.03s CPU 0.03s WALL ( 10 calls)
newd : 0.67s CPU 0.87s WALL ( 10 calls)
mix_rho : 0.06s CPU 0.06s WALL ( 10 calls)
Called by c_bands:
init_us_2 : 0.00s CPU 0.01s WALL ( 21 calls)
cegterg : 1.31s CPU 1.37s WALL ( 10 calls)
Called by sum_band:
sum_band:bec : 0.03s CPU 0.03s WALL ( 10 calls)
addusdens : 0.72s CPU 0.90s WALL ( 10 calls)
Called by *egterg:
h_psi : 0.93s CPU 0.94s WALL ( 33 calls)
s_psi : 0.07s CPU 0.08s WALL ( 33 calls)
g_psi : 0.01s CPU 0.01s WALL ( 22 calls)
cdiaghg : 0.12s CPU 0.14s WALL ( 31 calls)
Called by h_psi:
h_psi:pot : 0.93s CPU 0.93s WALL ( 33 calls)
h_psi:calbec : 0.06s CPU 0.06s WALL ( 33 calls)
vloc_psi : 0.79s CPU 0.80s WALL ( 33 calls)
add_vuspsi : 0.07s CPU 0.07s WALL ( 33 calls)
General routines
calbec : 0.08s CPU 0.08s WALL ( 43 calls)
fft : 0.08s CPU 0.08s WALL ( 234 calls)
ffts : 0.01s CPU 0.01s WALL ( 80 calls)
fftw : 0.78s CPU 0.78s WALL ( 6164 calls)
interpolate : 0.05s CPU 0.05s WALL ( 80 calls)
davcio : 0.00s CPU 0.00s WALL ( 1 calls)
Parallel routines
fft_scatter : 0.11s CPU 0.11s WALL ( 6478 calls)
PWSCF : 3.87s CPU 4.37s WALL
This run was terminated on: 20:36:50 18Feb2017
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
|
