scnc
/
quantum-espresso
mirror of https://gitlab.com/QEF/q-e.git
1
0
Fork 0
Code Issues Packages Projects Releases Wiki Activity
quantum-espresso/test-suite/pw_atom/benchmark.out.git.inp=atom-...

278 lines
10 KiB
Plaintext
Raw Permalink Blame History

Program PWSCF v.6.1 (svn rev. 13591M) starts on 12Jul2017 at 10: 2:35
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-pbe.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 O.pbe-rrkjus.UPF: wavefunction(s) 2S renormalized
gamma-point specific algorithms are used
G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 1597 793 193 47833 16879 2103
bravais-lattice index = 1
lattice parameter (alat) = 10.0000 a.u.
unit-cell volume = 1000.0000 (a.u.)^3
number of atoms/cell = 1
number of atomic types = 1
number of electrons = 6.00
number of Kohn-Sham states= 6
kinetic-energy cutoff = 25.0000 Ry
charge density cutoff = 200.0000 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)= 10.000000 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 O read from file:
/home/giannozz/trunk/espresso/test-suite/..//pseudo/O.pbe-rrkjus.UPF
MD5 check sum: 390ba29e75625707450f3bd3f0eb6be9
Pseudo is Ultrasoft, Zval = 6.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 1269 points, 4 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
Q(r) pseudized with 0 coefficients
atomic species valence mass pseudopotential
O 6.00 15.99994 O ( 1.00)
48 Sym. Ops., with inversion, found
Cartesian axes
site n. atom positions (alat units)
1 O 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 = 2.0000000
Dense grid: 23917 G-vectors FFT dimensions: ( 45, 45, 45)
Smooth grid: 8440 G-vectors FFT dimensions: ( 32, 32, 32)
Occupations read from input
2.0000 1.3333 1.3333 1.3333 0.0000 0.0000
Estimated max dynamical RAM per process > 32.88 MB
Initial potential from superposition of free atoms
starting charge 6.00000, renormalised to 6.00000
negative rho (up, down): 7.581E-06 0.000E+00
Starting wfc are 4 randomized atomic wfcs + 2 random wfc
total cpu time spent up to now is 0.6 secs
per-process dynamical memory: 14.8 Mb
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta= 0.25
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 7.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 4.67E-06, avg # of iterations = 8.0
negative rho (up, down): 6.095E-06 0.000E+00
total cpu time spent up to now is 1.0 secs
total energy = -31.37475517 Ry
Harris-Foulkes estimate = -31.37474756 Ry
estimated scf accuracy < 0.00028240 Ry
iteration # 2 ecut= 25.00 Ry beta= 0.25
Davidson diagonalization with overlap
ethr = 4.71E-06, avg # of iterations = 1.0
negative rho (up, down): 1.238E-04 0.000E+00
total cpu time spent up to now is 1.1 secs
total energy = -31.37479770 Ry
Harris-Foulkes estimate = -31.37475971 Ry
estimated scf accuracy < 0.00012972 Ry
iteration # 3 ecut= 25.00 Ry beta= 0.25
Davidson diagonalization with overlap
ethr = 2.16E-06, avg # of iterations = 2.0
negative rho (up, down): 2.081E-04 0.000E+00
total cpu time spent up to now is 1.3 secs
total energy = -31.37481772 Ry
Harris-Foulkes estimate = -31.37480778 Ry
estimated scf accuracy < 0.00001219 Ry
iteration # 4 ecut= 25.00 Ry beta= 0.25
Davidson diagonalization with overlap
ethr = 2.03E-07, avg # of iterations = 2.0
negative rho (up, down): 1.175E-04 0.000E+00
total cpu time spent up to now is 1.4 secs
total energy = -31.37481557 Ry
Harris-Foulkes estimate = -31.37481854 Ry
estimated scf accuracy < 0.00000001 Ry
iteration # 5 ecut= 25.00 Ry beta= 0.25
Davidson diagonalization with overlap
ethr = 2.32E-10, avg # of iterations = 3.0
negative rho (up, down): 6.873E-05 0.000E+00
total cpu time spent up to now is 1.6 secs
total energy = -31.37481448 Ry
Harris-Foulkes estimate = -31.37481562 Ry
estimated scf accuracy < 0.00000001 Ry
iteration # 6 ecut= 25.00 Ry beta= 0.25
Davidson diagonalization with overlap
ethr = 1.78E-10, avg # of iterations = 2.0
negative rho (up, down): 4.480E-05 0.000E+00
total cpu time spent up to now is 1.8 secs
total energy = -31.37481445 Ry
Harris-Foulkes estimate = -31.37481448 Ry
estimated scf accuracy < 0.00000002 Ry
iteration # 7 ecut= 25.00 Ry beta= 0.25
Davidson diagonalization with overlap
ethr = 1.78E-10, avg # of iterations = 2.0
negative rho (up, down): 4.817E-06 0.000E+00
total cpu time spent up to now is 2.0 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 1052 PWs) bands (ev):
-23.2953 -8.2858 -8.2858 -8.2858 -0.5478 4.3552
highest occupied, lowest unoccupied level (ev): -8.2858 -0.5478
! total energy = -31.37481259 Ry
Harris-Foulkes estimate = -31.37481445 Ry
estimated scf accuracy < 2.9E-10 Ry
The total energy is the sum of the following terms:
one-electron contribution = -31.90040418 Ry
hartree contribution = 17.20544027 Ry
xc contribution = -6.46557768 Ry
ewald contribution = -10.21427100 Ry
convergence has been achieved in 7 iterations
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= -14.46
-0.00009827 0.00000000 0.00000000 -14.46 0.00 0.00
0.00000000 -0.00009827 0.00000000 0.00 -14.46 0.00
0.00000000 0.00000000 -0.00009827 0.00 0.00 -14.46
Writing output data file pwscf.save
init_run : 0.58s CPU 0.59s WALL ( 1 calls)
electrons : 1.25s CPU 1.32s WALL ( 1 calls)
stress : 0.21s CPU 0.21s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.00s CPU 0.00s WALL ( 1 calls)
potinit : 0.12s CPU 0.12s WALL ( 1 calls)
Called by electrons:
c_bands : 0.10s CPU 0.11s WALL ( 8 calls)
sum_band : 0.28s CPU 0.29s WALL ( 8 calls)
v_of_rho : 0.72s CPU 0.73s WALL ( 8 calls)
newd : 0.15s CPU 0.16s WALL ( 8 calls)
mix_rho : 0.06s CPU 0.05s WALL ( 8 calls)
Called by c_bands:
init_us_2 : 0.00s CPU 0.01s WALL ( 17 calls)
regterg : 0.10s CPU 0.10s WALL ( 8 calls)
Called by sum_band:
sum_band:bec : 0.00s CPU 0.00s WALL ( 8 calls)
addusdens : 0.17s CPU 0.18s WALL ( 8 calls)
Called by *egterg:
h_psi : 0.07s CPU 0.08s WALL ( 36 calls)
s_psi : 0.00s CPU 0.00s WALL ( 36 calls)
g_psi : 0.00s CPU 0.00s WALL ( 27 calls)
rdiaghg : 0.01s CPU 0.00s WALL ( 34 calls)
Called by h_psi:
h_psi:pot : 0.07s CPU 0.08s WALL ( 36 calls)
h_psi:calbec : 0.00s CPU 0.00s WALL ( 36 calls)
vloc_psi : 0.07s CPU 0.08s WALL ( 36 calls)
add_vuspsi : 0.00s CPU 0.00s WALL ( 36 calls)
General routines
calbec : 0.00s CPU 0.01s WALL ( 45 calls)
fft : 0.40s CPU 0.42s WALL ( 133 calls)
ffts : 0.01s CPU 0.01s WALL ( 16 calls)
fftw : 0.07s CPU 0.07s WALL ( 172 calls)
interpolate : 0.07s CPU 0.07s WALL ( 16 calls)
PWSCF : 2.18s CPU 2.27s WALL
This run was terminated on: 10: 2:37 12Jul2017
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
Reference in New Issue View Git Blame Copy Permalink