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Program PWSCF v.6.0 (svn rev. 13317) starts on 18Feb2017 at 20:36:27
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 -0.5000)
This is a supercell, fractional translations are disabled
G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 553 261 89 13517 4501 855
bravais-lattice index = 6
lattice parameter (alat) = 5.2300 a.u.
unit-cell volume = 202.3093 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 1
number of electrons = 20.00
number of Kohn-Sham states= 28
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)= 5.230000 celldm(2)= 0.000000 celldm(3)= 1.414200
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 1.414200 )
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 0.707114 )
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 )
number of k points= 6 Marzari-Vanderbilt smearing, width (Ry)= 0.0200
cart. coord. in units 2pi/alat
k( 1) = ( 0.1250000 0.1250000 0.1178523), wk = 0.1666667
k( 2) = ( 0.1250000 0.1250000 -0.3535568), wk = 0.0833333
k( 3) = ( 0.1250000 0.3750000 0.1178523), wk = 0.3333333
k( 4) = ( 0.1250000 0.3750000 -0.3535568), wk = 0.1666667
k( 5) = ( 0.3750000 0.3750000 0.1178523), wk = 0.1666667
k( 6) = ( 0.3750000 0.3750000 -0.3535568), wk = 0.0833333
Dense grid: 13517 G-vectors FFT dimensions: ( 27, 27, 40)
Smooth grid: 4501 G-vectors FFT dimensions: ( 20, 20, 25)
Estimated max dynamical RAM per process > 31.12MB
Check: negative/imaginary core charge= -0.000004 0.000000
Initial potential from superposition of free atoms
starting charge 19.99979, renormalised to 20.00000
Starting wfc are 24 randomized atomic wfcs + 4 random wfc
total cpu time spent up to now is 0.8 secs
per-process dynamical memory: 60.1 Mb
Self-consistent Calculation
iteration # 1 ecut= 30.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 4.2
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 6.66E-05, avg # of iterations = 2.3
total cpu time spent up to now is 1.9 secs
total energy = -138.96737044 Ry
Harris-Foulkes estimate = -138.97771468 Ry
estimated scf accuracy < 0.01550537 Ry
iteration # 2 ecut= 30.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 7.75E-05, avg # of iterations = 2.0
total cpu time spent up to now is 2.5 secs
total energy = -138.97135285 Ry
Harris-Foulkes estimate = -138.97350040 Ry
estimated scf accuracy < 0.00356954 Ry
iteration # 3 ecut= 30.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.78E-05, avg # of iterations = 2.0
total cpu time spent up to now is 3.0 secs
total energy = -138.97217209 Ry
Harris-Foulkes estimate = -138.97218352 Ry
estimated scf accuracy < 0.00004559 Ry
iteration # 4 ecut= 30.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.28E-07, avg # of iterations = 2.0
total cpu time spent up to now is 3.5 secs
total energy = -138.97217425 Ry
Harris-Foulkes estimate = -138.97217983 Ry
estimated scf accuracy < 0.00000928 Ry
iteration # 5 ecut= 30.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.64E-08, avg # of iterations = 2.0
total cpu time spent up to now is 4.1 secs
total energy = -138.97217391 Ry
Harris-Foulkes estimate = -138.97218467 Ry
estimated scf accuracy < 0.00004756 Ry
iteration # 6 ecut= 30.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.64E-08, avg # of iterations = 1.8
total cpu time spent up to now is 4.6 secs
total energy = -138.97217893 Ry
Harris-Foulkes estimate = -138.97217894 Ry
estimated scf accuracy < 0.00000002 Ry
iteration # 7 ecut= 30.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.19E-10, avg # of iterations = 3.0
total cpu time spent up to now is 5.2 secs
End of self-consistent calculation
k = 0.1250 0.1250 0.1179 ( 568 PWs) bands (ev):
8.5596 8.5596 11.3051 11.3051 11.7190 11.7190 13.1874 13.1874
13.7968 13.7968 14.8333 14.8333 14.8358 14.8358 15.8312 15.8312
16.5798 16.5798 17.0337 17.0337 17.8717 17.8717 20.9156 20.9156
27.1391 27.1391 29.5117 29.5117
k = 0.1250 0.1250-0.3536 ( 570 PWs) bands (ev):
10.7515 10.7515 10.7516 10.7516 12.5550 12.5550 12.5550 12.5550
13.6678 13.6678 13.6679 13.6679 15.6477 15.6477 15.6478 15.6478
15.9167 15.9167 15.9167 15.9167 17.9549 17.9549 17.9549 17.9549
31.4013 31.4013 31.4014 31.4014
k = 0.1250 0.3750 0.1179 ( 562 PWs) bands (ev):
10.6573 10.6573 11.9529 11.9529 12.5968 12.5968 12.9171 12.9171
13.6536 13.6536 13.7624 13.7624 15.0776 15.0776 15.5440 15.5440
16.7924 16.7924 17.5629 17.5629 17.8720 17.8720 22.3726 22.3726
24.1875 24.1875 29.5006 29.5006
k = 0.1250 0.3750-0.3536 ( 564 PWs) bands (ev):
10.8155 10.8155 10.8155 10.8155 13.3161 13.3161 13.3161 13.3161
14.4660 14.4660 14.4661 14.4661 14.9170 14.9170 14.9171 14.9171
17.2197 17.2197 17.2197 17.2197 19.3664 19.3664 19.3664 19.3664
25.3062 25.3062 25.3063 25.3063
k = 0.3750 0.3750 0.1179 ( 558 PWs) bands (ev):
11.1032 11.1032 11.2234 11.2234 11.5356 11.5356 11.8272 11.8272
15.0596 15.0596 15.1964 15.1964 16.7303 16.7303 17.1101 17.1101
17.4819 17.4819 18.0153 18.0153 19.1383 19.1383 23.3812 23.3812
24.6462 24.6462 28.1257 28.1257
k = 0.3750 0.3750-0.3536 ( 552 PWs) bands (ev):
12.3297 12.3297 12.3297 12.3297 12.6591 12.6591 12.6592 12.6592
13.1312 13.1312 13.1312 13.1312 15.8558 15.8558 15.8559 15.8559
17.4614 17.4614 17.4614 17.4614 21.9895 21.9895 21.9896 21.9896
27.1122 27.1122 27.1122 27.1122
the Fermi energy is 17.7938 ev
! total energy = -138.97217895 Ry
Harris-Foulkes estimate = -138.97217896 Ry
estimated scf accuracy < 4.3E-09 Ry
The total energy is the sum of the following terms:
one-electron contribution = 34.67188713 Ry
hartree contribution = 7.42640437 Ry
xc contribution = -57.09357474 Ry
ewald contribution = -123.97695707 Ry
smearing contrib. (-TS) = 0.00006135 Ry
convergence has been achieved in 7 iterations
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= 14.10
0.00042094 0.00000000 0.00000000 61.92 0.00 0.00
0.00000000 0.00042094 0.00000000 0.00 61.92 0.00
0.00000000 0.00000000 -0.00055428 0.00 0.00 -81.54
Writing output data file ptt.save
init_run : 0.61s CPU 0.65s WALL ( 1 calls)
electrons : 4.05s CPU 4.40s WALL ( 1 calls)
stress : 0.56s CPU 0.64s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.09s CPU 0.09s WALL ( 1 calls)
potinit : 0.02s CPU 0.02s WALL ( 1 calls)
Called by electrons:
c_bands : 2.44s CPU 2.47s WALL ( 8 calls)
sum_band : 1.10s CPU 1.28s WALL ( 8 calls)
v_of_rho : 0.02s CPU 0.02s WALL ( 8 calls)
newd : 0.48s CPU 0.65s WALL ( 8 calls)
mix_rho : 0.04s CPU 0.04s WALL ( 8 calls)
Called by c_bands:
init_us_2 : 0.02s CPU 0.02s WALL ( 108 calls)
cegterg : 2.08s CPU 2.10s WALL ( 48 calls)
Called by sum_band:
sum_band:bec : 0.06s CPU 0.06s WALL ( 48 calls)
addusdens : 0.60s CPU 0.77s WALL ( 8 calls)
Called by *egterg:
h_psi : 1.57s CPU 1.57s WALL ( 170 calls)
s_psi : 0.08s CPU 0.08s WALL ( 170 calls)
g_psi : 0.02s CPU 0.02s WALL ( 116 calls)
cdiaghg : 0.21s CPU 0.22s WALL ( 158 calls)
Called by h_psi:
h_psi:pot : 1.56s CPU 1.56s WALL ( 170 calls)
h_psi:calbec : 0.05s CPU 0.06s WALL ( 170 calls)
vloc_psi : 1.40s CPU 1.42s WALL ( 170 calls)
add_vuspsi : 0.10s CPU 0.08s WALL ( 170 calls)
General routines
calbec : 0.08s CPU 0.08s WALL ( 224 calls)
fft : 0.08s CPU 0.08s WALL ( 193 calls)
ffts : 0.00s CPU 0.01s WALL ( 64 calls)
fftw : 1.32s CPU 1.32s WALL ( 17436 calls)
interpolate : 0.04s CPU 0.04s WALL ( 64 calls)
davcio : 0.00s CPU 0.75s WALL ( 6 calls)
Parallel routines
fft_scatter : 0.16s CPU 0.17s WALL ( 17693 calls)
PWSCF : 5.29s CPU 6.65s WALL
This run was terminated on: 20:36:33 18Feb2017
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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