mirror of https://gitlab.com/QEF/q-e.git
221 lines
8.1 KiB
Plaintext
221 lines
8.1 KiB
Plaintext
|
|
Program PWSCF v.6.1 (svn rev. 13591M) starts on 12Jul2017 at 10:12:25
|
|
|
|
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 paw-atom.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
|
|
|
|
gamma-point specific algorithms are used
|
|
|
|
G-vector sticks info
|
|
--------------------
|
|
sticks: dense smooth PW G-vecs: dense smooth PW
|
|
Sum 2587 2587 649 86907 86907 10849
|
|
|
|
|
|
|
|
bravais-lattice index = 2
|
|
lattice parameter (alat) = 25.0000 a.u.
|
|
unit-cell volume = 3906.2500 (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 = 30.0000 Ry
|
|
charge density cutoff = 120.0000 Ry
|
|
convergence threshold = 1.0E-06
|
|
mixing beta = 0.7000
|
|
number of iterations used = 8 plain mixing
|
|
Exchange-correlation = SLA PW PBX PBC ( 1 4 3 4 0 0)
|
|
|
|
celldm(1)= 25.000000 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) = ( -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 O read from file:
|
|
/home/giannozz/trunk/espresso/test-suite/..//pseudo/O.pbe-kjpaw.UPF
|
|
MD5 check sum: 90f4868982d1b5f8aada8373f3a0510a
|
|
Pseudo is Projector augmented-wave + core cor, Zval = 6.0
|
|
Generated using "atomic" code by A. Dal Corso (espresso distribution)
|
|
Shape of augmentation charge: BESSEL
|
|
Using radial grid of 1095 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 1.00000 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: 43454 G-vectors FFT dimensions: ( 64, 64, 64)
|
|
|
|
Occupations read from input
|
|
|
|
2.0000 1.3333 1.3333 1.3333 0.0000 0.0000
|
|
|
|
Estimated max dynamical RAM per process > 67.40 MB
|
|
|
|
Initial potential from superposition of free atoms
|
|
Check: negative starting charge= -0.001740
|
|
|
|
starting charge 6.00001, renormalised to 6.00000
|
|
|
|
negative rho (up, down): 1.740E-03 0.000E+00
|
|
Starting wfc are 4 atomic + 2 random wfc
|
|
|
|
total cpu time spent up to now is 1.4 secs
|
|
|
|
per-process dynamical memory: 33.4 Mb
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-02, avg # of iterations = 6.0
|
|
|
|
Threshold (ethr) on eigenvalues was too large:
|
|
Diagonalizing with lowered threshold
|
|
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.40E-07, avg # of iterations = 19.0
|
|
|
|
negative rho (up, down): 1.671E-03 0.000E+00
|
|
|
|
total cpu time spent up to now is 2.6 secs
|
|
|
|
total energy = -41.12631615 Ry
|
|
Harris-Foulkes estimate = -41.12631550 Ry
|
|
estimated scf accuracy < 0.00001509 Ry
|
|
|
|
iteration # 2 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.51E-07, avg # of iterations = 2.0
|
|
|
|
negative rho (up, down): 1.661E-03 0.000E+00
|
|
|
|
total cpu time spent up to now is 3.3 secs
|
|
|
|
total energy = -41.12632096 Ry
|
|
Harris-Foulkes estimate = -41.12632198 Ry
|
|
estimated scf accuracy < 0.00000403 Ry
|
|
|
|
iteration # 3 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 6.71E-08, avg # of iterations = 2.0
|
|
|
|
negative rho (up, down): 1.649E-03 0.000E+00
|
|
|
|
total cpu time spent up to now is 3.8 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 5425 PWs) bands (ev):
|
|
|
|
-23.7525 -8.8687 -8.8687 -8.8687 -0.5480 1.9244
|
|
|
|
highest occupied, lowest unoccupied level (ev): -8.8687 -0.5480
|
|
|
|
! total energy = -41.12632185 Ry
|
|
Harris-Foulkes estimate = -41.12632172 Ry
|
|
estimated scf accuracy < 0.00000014 Ry
|
|
|
|
total all-electron energy = -149.887068 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = -38.80329828 Ry
|
|
hartree contribution = 20.74012229 Ry
|
|
xc contribution = -6.48354887 Ry
|
|
ewald contribution = -6.60220143 Ry
|
|
one-center paw contrib. = -9.97739555 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
init_run : 1.16s CPU 1.20s WALL ( 1 calls)
|
|
electrons : 2.40s CPU 2.44s WALL ( 1 calls)
|
|
|
|
Called by init_run:
|
|
wfcinit : 0.05s CPU 0.05s WALL ( 1 calls)
|
|
potinit : 0.35s CPU 0.36s WALL ( 1 calls)
|
|
|
|
Called by electrons:
|
|
c_bands : 0.88s CPU 0.90s WALL ( 4 calls)
|
|
sum_band : 0.42s CPU 0.43s WALL ( 4 calls)
|
|
v_of_rho : 0.96s CPU 0.97s WALL ( 4 calls)
|
|
newd : 0.17s CPU 0.19s WALL ( 4 calls)
|
|
PAW_pot : 0.25s CPU 0.26s WALL ( 4 calls)
|
|
mix_rho : 0.03s CPU 0.04s WALL ( 4 calls)
|
|
|
|
Called by c_bands:
|
|
init_us_2 : 0.01s CPU 0.02s WALL ( 9 calls)
|
|
regterg : 0.88s CPU 0.89s WALL ( 4 calls)
|
|
|
|
Called by sum_band:
|
|
sum_band:bec : 0.00s CPU 0.00s WALL ( 4 calls)
|
|
addusdens : 0.19s CPU 0.21s WALL ( 4 calls)
|
|
|
|
Called by *egterg:
|
|
h_psi : 0.83s CPU 0.85s WALL ( 34 calls)
|
|
s_psi : 0.01s CPU 0.01s WALL ( 34 calls)
|
|
g_psi : 0.00s CPU 0.00s WALL ( 29 calls)
|
|
rdiaghg : 0.00s CPU 0.00s WALL ( 32 calls)
|
|
|
|
Called by h_psi:
|
|
h_psi:pot : 0.83s CPU 0.85s WALL ( 34 calls)
|
|
h_psi:calbec : 0.01s CPU 0.01s WALL ( 34 calls)
|
|
vloc_psi : 0.82s CPU 0.83s WALL ( 34 calls)
|
|
add_vuspsi : 0.00s CPU 0.01s WALL ( 34 calls)
|
|
|
|
General routines
|
|
calbec : 0.01s CPU 0.02s WALL ( 38 calls)
|
|
fft : 0.64s CPU 0.65s WALL ( 54 calls)
|
|
fftw : 0.83s CPU 0.82s WALL ( 120 calls)
|
|
|
|
|
|
PWSCF : 3.86s CPU 3.94s WALL
|
|
|
|
|
|
This run was terminated on: 10:12:29 12Jul2017
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|