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Program PWSCF v.6.1 (svn rev. 13591M) starts on 12Jul2017 at 10: 1:29
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
Serial version
Reading input from atom-occ1.in
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
file Ni.pbe-nd-rrkjus.UPF: wavefunction(s) 4S renormalized
gamma-point specific algorithms are used
G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 3305 1101 277 142945 27609 3407
bravais-lattice index = 1
lattice parameter (alat) = 12.0000 a.u.
unit-cell volume = 1728.0000 (a.u.)^3
number of atoms/cell = 1
number of atomic types = 1
number of electrons = 10.00
number of Kohn-Sham states= 6
kinetic-energy cutoff = 24.0000 Ry
charge density cutoff = 288.0000 Ry
convergence threshold = 1.0E-08
mixing beta = 0.2500
number of iterations used = 8 plain mixing
Exchange-correlation = SLA PW PBE PBE ( 1 4 3 4 0 0)
celldm(1)= 12.000000 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) = ( 1.000000 0.000000 0.000000 )
a(2) = ( 0.000000 1.000000 0.000000 )
a(3) = ( 0.000000 0.000000 1.000000 )
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 1.000000 )
PseudoPot. # 1 for Ni read from file:
/home/giannozz/trunk/espresso/test-suite/..//pseudo/Ni.pbe-nd-rrkjus.UPF
MD5 check sum: 8081f0a005c9a5470caab1a58e82ecb2
Pseudo is Ultrasoft + core correction, Zval = 10.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 1203 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 2
l(6) = 2
Q(r) pseudized with 0 coefficients
atomic species valence mass pseudopotential
Ni 10.00 58.69340 Ni( 1.00)
Starting magnetic structure
atomic species magnetization
Ni 0.500
No symmetry found
Cartesian axes
site n. atom positions (alat units)
1 Ni tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
number of k points= 1
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 1.0000000
Dense grid: 71473 G-vectors FFT dimensions: ( 72, 72, 72)
Smooth grid: 13805 G-vectors FFT dimensions: ( 40, 40, 40)
Occupations read from input
Spin-up
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
Spin-down
0.0000 0.8000 0.8000 0.8000 0.8000 0.8000
Estimated max dynamical RAM per process > 299.69 MB
Generating pointlists ...
new r_m : 0.4125 (alat units) 4.9500 (a.u.) for type 1
Check: negative/imaginary core charge= -0.000024 0.000000
Initial potential from superposition of free atoms
starting charge 9.99954, renormalised to 10.00000
negative rho (up, down): 1.002E-08 3.339E-09
Starting wfc are 6 atomic wfcs
total cpu time spent up to now is 3.0 secs
per-process dynamical memory: 91.8 Mb
Self-consistent Calculation
iteration # 1 ecut= 24.00 Ry beta= 0.25
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 1.0
total cpu time spent up to now is 5.2 secs
total energy = -85.44517532 Ry
Harris-Foulkes estimate = -85.36978271 Ry
estimated scf accuracy < 0.24501085 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.00 Bohr mag/cell
iteration # 2 ecut= 24.00 Ry beta= 0.25
Davidson diagonalization with overlap
ethr = 2.45E-03, avg # of iterations = 1.0
negative rho (up, down): 6.314E-03 2.690E-02
total cpu time spent up to now is 7.4 secs
total energy = -85.53996012 Ry
Harris-Foulkes estimate = -85.44710066 Ry
estimated scf accuracy < 0.14547408 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.00 Bohr mag/cell
iteration # 3 ecut= 24.00 Ry beta= 0.25
Davidson diagonalization with overlap
ethr = 1.45E-03, avg # of iterations = 1.0
negative rho (up, down): 3.510E-03 2.054E-02
total cpu time spent up to now is 9.5 secs
total energy = -85.55002653 Ry
Harris-Foulkes estimate = -85.54710345 Ry
estimated scf accuracy < 0.00069085 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.00 Bohr mag/cell
iteration # 4 ecut= 24.00 Ry beta= 0.25
Davidson diagonalization with overlap
ethr = 6.91E-06, avg # of iterations = 3.0
negative rho (up, down): 1.462E-03 1.576E-02
total cpu time spent up to now is 11.7 secs
total energy = -85.55291696 Ry
Harris-Foulkes estimate = -85.55084486 Ry
estimated scf accuracy < 0.00008111 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.00 Bohr mag/cell
iteration # 5 ecut= 24.00 Ry beta= 0.25
Davidson diagonalization with overlap
ethr = 8.11E-07, avg # of iterations = 2.5
negative rho (up, down): 5.444E-04 1.108E-02
total cpu time spent up to now is 13.9 secs
total energy = -85.55383013 Ry
Harris-Foulkes estimate = -85.55296169 Ry
estimated scf accuracy < 0.00001916 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.00 Bohr mag/cell
iteration # 6 ecut= 24.00 Ry beta= 0.25
Davidson diagonalization with overlap
ethr = 1.92E-07, avg # of iterations = 3.5
negative rho (up, down): 2.112E-04 7.478E-03
total cpu time spent up to now is 16.2 secs
total energy = -85.55419500 Ry
Harris-Foulkes estimate = -85.55385211 Ry
estimated scf accuracy < 0.00001436 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.00 Bohr mag/cell
iteration # 7 ecut= 24.00 Ry beta= 0.25
Davidson diagonalization with overlap
ethr = 1.44E-07, avg # of iterations = 2.5
negative rho (up, down): 1.099E-04 5.936E-03
total cpu time spent up to now is 18.4 secs
total energy = -85.55519508 Ry
Harris-Foulkes estimate = -85.55420090 Ry
estimated scf accuracy < 0.00001267 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.00 Bohr mag/cell
iteration # 8 ecut= 24.00 Ry beta= 0.25
Davidson diagonalization with overlap
ethr = 1.27E-07, avg # of iterations = 3.5
negative rho (up, down): 1.736E-05 3.889E-03
total cpu time spent up to now is 20.7 secs
total energy = -85.55467789 Ry
Harris-Foulkes estimate = -85.55545172 Ry
estimated scf accuracy < 0.00145569 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.00 Bohr mag/cell
iteration # 9 ecut= 24.00 Ry beta= 0.25
Davidson diagonalization with overlap
ethr = 1.27E-07, avg # of iterations = 3.5
negative rho (up, down): 3.647E-06 2.466E-03
total cpu time spent up to now is 23.0 secs
total energy = -85.55485046 Ry
Harris-Foulkes estimate = -85.55484209 Ry
estimated scf accuracy < 0.00005944 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.00 Bohr mag/cell
iteration # 10 ecut= 24.00 Ry beta= 0.25
Davidson diagonalization with overlap
ethr = 1.27E-07, avg # of iterations = 3.5
negative rho (up, down): 1.020E-06 1.636E-03
total cpu time spent up to now is 25.2 secs
total energy = -85.55495416 Ry
Harris-Foulkes estimate = -85.55487495 Ry
estimated scf accuracy < 0.00001625 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.00 Bohr mag/cell
iteration # 11 ecut= 24.00 Ry beta= 0.25
Davidson diagonalization with overlap
ethr = 1.27E-07, avg # of iterations = 1.0
negative rho (up, down): 2.343E-07 1.077E-03
total cpu time spent up to now is 27.5 secs
total energy = -85.55500722 Ry
Harris-Foulkes estimate = -85.55495442 Ry
estimated scf accuracy < 0.00001029 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.00 Bohr mag/cell
iteration # 12 ecut= 24.00 Ry beta= 0.25
Davidson diagonalization with overlap
ethr = 1.03E-07, avg # of iterations = 2.0
negative rho (up, down): 2.592E-08 6.948E-04
total cpu time spent up to now is 29.7 secs
total energy = -85.55503257 Ry
Harris-Foulkes estimate = -85.55500865 Ry
estimated scf accuracy < 0.00000014 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.00 Bohr mag/cell
iteration # 13 ecut= 24.00 Ry beta= 0.25
Davidson diagonalization with overlap
ethr = 1.40E-09, avg # of iterations = 2.5
negative rho (up, down): 0.000E+00 4.571E-04
total cpu time spent up to now is 31.9 secs
total energy = -85.55504109 Ry
Harris-Foulkes estimate = -85.55503267 Ry
estimated scf accuracy < 0.00000059 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.00 Bohr mag/cell
iteration # 14 ecut= 24.00 Ry beta= 0.25
Davidson diagonalization with overlap
ethr = 1.40E-09, avg # of iterations = 2.0
negative rho (up, down): 0.000E+00 2.910E-04
total cpu time spent up to now is 34.1 secs
total energy = -85.55505508 Ry
Harris-Foulkes estimate = -85.55504116 Ry
estimated scf accuracy < 0.00000025 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.00 Bohr mag/cell
iteration # 15 ecut= 24.00 Ry beta= 0.25
Davidson diagonalization with overlap
ethr = 1.40E-09, avg # of iterations = 2.5
negative rho (up, down): 0.000E+00 1.804E-04
total cpu time spent up to now is 36.3 secs
total energy = -85.55506021 Ry
Harris-Foulkes estimate = -85.55505515 Ry
estimated scf accuracy < 0.00000086 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.00 Bohr mag/cell
iteration # 16 ecut= 24.00 Ry beta= 0.25
Davidson diagonalization with overlap
ethr = 1.40E-09, avg # of iterations = 2.5
negative rho (up, down): 0.000E+00 1.333E-06
Magnetic moment per site:
atom: 1 charge: 9.8929 magn: 1.9046 constr: 0.0000
total cpu time spent up to now is 38.4 secs
End of self-consistent calculation
------ SPIN UP ------------
k = 0.0000 0.0000 0.0000 ( 1704 PWs) bands (ev):
-4.4380 -4.5409 -4.5266 -4.5266 -4.5409 -4.5266
------ SPIN DOWN ----------
k = 0.0000 0.0000 0.0000 ( 1704 PWs) bands (ev):
-3.4815 -3.4141 -3.3987 -3.3987 -3.4141 -3.3987
! total energy = -85.55506477 Ry
Harris-Foulkes estimate = -85.55506032 Ry
estimated scf accuracy < 6.7E-09 Ry
The total energy is the sum of the following terms:
one-electron contribution = -80.18419917 Ry
hartree contribution = 48.31107063 Ry
xc contribution = -30.03779057 Ry
ewald contribution = -23.64414566 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.00 Bohr mag/cell
convergence has been achieved in 16 iterations
Writing output data file pwscf.save
init_run : 2.82s CPU 2.93s WALL ( 1 calls)
electrons : 33.05s CPU 35.37s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.02s CPU 0.03s WALL ( 1 calls)
potinit : 1.20s CPU 1.21s WALL ( 1 calls)
Called by electrons:
c_bands : 1.09s CPU 1.14s WALL ( 16 calls)
sum_band : 9.65s CPU 10.76s WALL ( 16 calls)
v_of_rho : 17.01s CPU 17.18s WALL ( 17 calls)
newd : 4.66s CPU 5.73s WALL ( 17 calls)
mix_rho : 1.13s CPU 1.14s WALL ( 16 calls)
Called by c_bands:
init_us_2 : 0.06s CPU 0.07s WALL ( 68 calls)
regterg : 1.02s CPU 1.05s WALL ( 32 calls)
Called by sum_band:
sum_band:bec : 0.00s CPU 0.00s WALL ( 32 calls)
addusdens : 7.74s CPU 8.84s WALL ( 16 calls)
Called by *egterg:
h_psi : 0.89s CPU 0.92s WALL ( 109 calls)
s_psi : 0.04s CPU 0.03s WALL ( 111 calls)
g_psi : 0.00s CPU 0.01s WALL ( 75 calls)
rdiaghg : 0.00s CPU 0.01s WALL ( 107 calls)
Called by h_psi:
h_psi:pot : 0.89s CPU 0.92s WALL ( 109 calls)
h_psi:calbec : 0.05s CPU 0.05s WALL ( 109 calls)
vloc_psi : 0.80s CPU 0.84s WALL ( 109 calls)
add_vuspsi : 0.04s CPU 0.03s WALL ( 109 calls)
General routines
calbec : 0.07s CPU 0.06s WALL ( 143 calls)
fft : 7.24s CPU 7.28s WALL ( 517 calls)
ffts : 0.14s CPU 0.12s WALL ( 66 calls)
fftw : 0.70s CPU 0.74s WALL ( 688 calls)
interpolate : 1.21s CPU 1.22s WALL ( 66 calls)
davcio : 0.00s CPU 0.00s WALL ( 2 calls)
PWSCF : 36.00s CPU 38.43s WALL
This run was terminated on: 10: 2: 8 12Jul2017
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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