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/PP/examples/fermisurf_example/reference/mgb2.scf.out

255 lines
9.8 KiB
Plaintext
Raw Permalink Blame History

Program PWSCF v.6.1 starts on 16Mar2017 at 22:38:34
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 4 processors
K-points division: npool = 4
Reading input from mgb2.scf.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 Mg.pbe-n-kjpaw_psl.0.3.0.upf: wavefunction(s) 3S renormalized
file B.pbe-n-kjpaw_psl.0.1.upf: wavefunction(s) 2P renormalized
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
[opt_tetra] Optimized tetrahedron method is used.
G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 1159 463 151 36773 9263 1619
bravais-lattice index = 4
lattice parameter (alat) = 5.8086 a.u.
unit-cell volume = 194.3605 (a.u.)^3
number of atoms/cell = 3
number of atomic types = 2
number of electrons = 8.00
number of Kohn-Sham states= 8
kinetic-energy cutoff = 50.0000 Ry
charge density cutoff = 500.0000 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)= 5.808564 celldm(2)= 0.000000 celldm(3)= 1.145173
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) = ( -0.500000 0.866025 0.000000 )
a(3) = ( 0.000000 0.000000 1.145173 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 0.577350 -0.000000 )
b(2) = ( 0.000000 1.154701 0.000000 )
b(3) = ( 0.000000 -0.000000 0.873230 )
PseudoPot. # 1 for Mg read from file:
/mnt/c/Users/kawamuura/program/QE/qe_priv/pseudo/Mg.pbe-n-kjpaw_psl.0.3.0.upf
MD5 check sum: 9eaefceb6cf3903db1b93e4e5c6adf9a
Pseudo is Projector augmented-wave + core cor, Zval = 2.0
Generated using "atomic" code by A. Dal Corso v.5.0.99 svn rev. 10869
Shape of augmentation charge: PSQ
Using radial grid of 1129 points, 4 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
Q(r) pseudized with 0 coefficients
PseudoPot. # 2 for B read from file:
/mnt/c/Users/kawamuura/program/QE/qe_priv/pseudo/B.pbe-n-kjpaw_psl.0.1.upf
MD5 check sum: b4345a612e0782cca08559f453f3313f
Pseudo is Projector augmented-wave + core cor, Zval = 3.0
Generated using "atomic" code by A. Dal Corso v.5.0.99 svn rev. 10869
Shape of augmentation charge: BESSEL
Using radial grid of 1059 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
Mg 2.00 24.30500 Mg( 1.00)
B 3.00 10.81100 B( 1.00)
24 Sym. Ops., with inversion, found
Cartesian axes
site n. atom positions (alat units)
1 Mg tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
2 B tau( 2) = ( -0.0000000 0.5773503 0.5725865 )
3 B tau( 3) = ( 0.5000000 0.2886751 0.5725865 )
number of k points= 210 (tetrahedron method)
Number of k-points >= 100: set verbosity='high' to print them.
Dense grid: 36773 G-vectors FFT dimensions: ( 45, 45, 48)
Smooth grid: 9263 G-vectors FFT dimensions: ( 27, 27, 30)
Estimated max dynamical RAM per process > 30.99MB
Estimated total allocated dynamical RAM > 123.97MB
Check: negative/imaginary core charge= -0.000006 0.000000
Initial potential from superposition of free atoms
starting charge 7.99851, renormalised to 8.00000
Starting wfc are 12 randomized atomic wfcs
Checking if some PAW data can be deallocated...
total cpu time spent up to now is 7.4 secs
per-process dynamical memory: 48.7 Mb
Self-consistent Calculation
iteration # 1 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 3.0
total cpu time spent up to now is 13.6 secs
total energy = -56.47304506 Ry
Harris-Foulkes estimate = -56.68462128 Ry
estimated scf accuracy < 0.30724627 Ry
iteration # 2 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.84E-03, avg # of iterations = 2.5
total cpu time spent up to now is 19.7 secs
total energy = -56.55363734 Ry
Harris-Foulkes estimate = -56.58385752 Ry
estimated scf accuracy < 0.05363415 Ry
iteration # 3 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.70E-04, avg # of iterations = 2.3
total cpu time spent up to now is 25.2 secs
total energy = -56.56580450 Ry
Harris-Foulkes estimate = -56.56588157 Ry
estimated scf accuracy < 0.00045080 Ry
iteration # 4 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.64E-06, avg # of iterations = 5.8
total cpu time spent up to now is 34.5 secs
total energy = -56.56647229 Ry
Harris-Foulkes estimate = -56.56648613 Ry
estimated scf accuracy < 0.00002719 Ry
iteration # 5 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.40E-07, avg # of iterations = 2.7
total cpu time spent up to now is 40.8 secs
End of self-consistent calculation
Number of k-points >= 100: set verbosity='high' to print the bands.
the Fermi energy is 7.6578 ev
! total energy = -56.56647957 Ry
Harris-Foulkes estimate = -56.56648000 Ry
estimated scf accuracy < 0.00000077 Ry
total all-electron energy = -500.099385 Ry
The total energy is the sum of the following terms:
one-electron contribution = 5.23322998 Ry
hartree contribution = 1.92776403 Ry
xc contribution = -7.42088762 Ry
ewald contribution = -14.42686444 Ry
one-center paw contrib. = -41.87972152 Ry
convergence has been achieved in 5 iterations
Writing output data file mgb2.save
init_run : 3.78s CPU 4.83s WALL ( 1 calls)
electrons : 31.23s CPU 33.38s WALL ( 1 calls)
Called by init_run:
wfcinit : 1.80s CPU 1.98s WALL ( 1 calls)
potinit : 0.38s CPU 0.57s WALL ( 1 calls)
Called by electrons:
c_bands : 18.56s CPU 20.34s WALL ( 5 calls)
sum_band : 10.98s CPU 11.22s WALL ( 5 calls)
v_of_rho : 0.86s CPU 0.89s WALL ( 6 calls)
newd : 0.50s CPU 0.58s WALL ( 6 calls)
PAW_pot : 0.44s CPU 0.63s WALL ( 6 calls)
mix_rho : 0.06s CPU 0.06s WALL ( 5 calls)
Called by c_bands:
init_us_2 : 0.45s CPU 0.53s WALL ( 583 calls)
cegterg : 17.33s CPU 17.75s WALL ( 265 calls)
Called by sum_band:
sum_band:bec : 0.02s CPU 0.01s WALL ( 265 calls)
addusdens : 0.64s CPU 0.69s WALL ( 5 calls)
Called by *egterg:
h_psi : 15.22s CPU 15.81s WALL ( 1182 calls)
s_psi : 1.02s CPU 0.90s WALL ( 1182 calls)
g_psi : 0.05s CPU 0.08s WALL ( 864 calls)
cdiaghg : 0.30s CPU 0.30s WALL ( 1129 calls)
Called by h_psi:
h_psi:pot : 15.17s CPU 15.73s WALL ( 1182 calls)
h_psi:calbec : 0.84s CPU 0.93s WALL ( 1182 calls)
vloc_psi : 13.41s CPU 13.89s WALL ( 1182 calls)
add_vuspsi : 0.91s CPU 0.89s WALL ( 1182 calls)
General routines
calbec : 1.11s CPU 1.25s WALL ( 1447 calls)
fft : 0.48s CPU 0.44s WALL ( 92 calls)
ffts : 0.02s CPU 0.02s WALL ( 11 calls)
fftw : 12.73s CPU 13.44s WALL ( 15614 calls)
interpolate : 0.09s CPU 0.08s WALL ( 11 calls)
davcio : 0.00s CPU 0.01s WALL ( 53 calls)
Parallel routines
fft_scatter : 0.75s CPU 0.73s WALL ( 15717 calls)
PWSCF : 37.44s CPU 42.76s WALL
This run was terminated on: 22:39:17 16Mar2017
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
Reference in New Issue View Git Blame Copy Permalink