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Program PWSCF v.6.3 starts on 6Sep2018 at 12:35: 6
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);
"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
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 8 processors
MPI processes distributed on 1 nodes
R & G space division: proc/nbgrp/npool/nimage = 8
Waiting for input...
Reading input from standard input
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
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 15 15 6 117 117 31
Max 16 16 7 121 121 33
Sum 121 121 55 941 941 259
bravais-lattice index = 2
lattice parameter (alat) = 7.6000 a.u.
unit-cell volume = 109.7440 (a.u.)^3
number of atoms/cell = 1
number of atomic types = 1
number of electrons = 3.00
number of Kohn-Sham states= 6
kinetic-energy cutoff = 16.0000 Ry
charge density cutoff = 64.0000 Ry
convergence threshold = 1.0E-10
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
celldm(1)= 7.600000 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 Al read from file:
/scratch/timrov/WORK_Hubbard/Z_git/work2_QE_fork/q-e/pseudo/Al.pz-vbc.UPF
MD5 check sum: 69dcd8cd7cc1bedf536afd524f174f6a
Pseudo is Norm-conserving, Zval = 3.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 171 points, 2 beta functions with:
l(1) = 0
l(2) = 1
atomic species valence mass pseudopotential
Al 3.00 26.98000 Al( 1.00)
48 Sym. Ops., with inversion, found
Cartesian axes
site n. atom positions (alat units)
1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
number of k points= 6 Marzari-Vanderbilt smearing, width (Ry)= 0.0200
cart. coord. in units 2pi/alat
k( 1) = ( -0.1666667 0.1666667 0.1666667), wk = 0.1481481
k( 2) = ( 0.5000000 -0.5000000 0.8333333), wk = 0.4444444
k( 3) = ( 0.1666667 -0.1666667 0.5000000), wk = 0.4444444
k( 4) = ( -0.1666667 -1.1666667 0.1666667), wk = 0.4444444
k( 5) = ( -0.5000000 -0.8333333 -0.1666667), wk = 0.4444444
k( 6) = ( 0.5000000 -0.5000000 -0.5000000), wk = 0.0740741
Dense grid: 941 G-vectors FFT dimensions: ( 15, 15, 15)
Estimated max dynamical RAM per process > 0.19 MB
Estimated total dynamical RAM > 1.55 MB
Initial potential from superposition of free atoms
starting charge 2.99794, renormalised to 3.00000
Starting wfcs are 4 randomized atomic wfcs + 2 random wfcs
total cpu time spent up to now is 0.0 secs
Self-consistent Calculation
iteration # 1 ecut= 16.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 4.3
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 1.89E-04, avg # of iterations = 2.0
total cpu time spent up to now is 0.1 secs
total energy = -4.19606167 Ry
Harris-Foulkes estimate = -4.19685652 Ry
estimated scf accuracy < 0.00564657 Ry
iteration # 2 ecut= 16.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.88E-04, avg # of iterations = 1.0
total cpu time spent up to now is 0.1 secs
total energy = -4.19605461 Ry
Harris-Foulkes estimate = -4.19608745 Ry
estimated scf accuracy < 0.00043801 Ry
iteration # 3 ecut= 16.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.46E-05, avg # of iterations = 1.0
total cpu time spent up to now is 0.1 secs
total energy = -4.19605755 Ry
Harris-Foulkes estimate = -4.19605748 Ry
estimated scf accuracy < 0.00000026 Ry
iteration # 4 ecut= 16.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 8.64E-09, avg # of iterations = 1.8
total cpu time spent up to now is 0.1 secs
total energy = -4.19605758 Ry
Harris-Foulkes estimate = -4.19605758 Ry
estimated scf accuracy < 2.7E-09 Ry
iteration # 5 ecut= 16.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 9.01E-11, avg # of iterations = 1.5
total cpu time spent up to now is 0.1 secs
End of self-consistent calculation
k =-0.1667 0.1667 0.1667 ( 122 PWs) bands (ev):
-2.5559 14.4744 19.1427 19.1427 22.3564 23.6862
k = 0.5000-0.5000 0.8333 ( 121 PWs) bands (ev):
1.4511 7.1807 12.9616 17.4873 19.4497 22.7274
k = 0.1667-0.1667 0.5000 ( 120 PWs) bands (ev):
-0.5317 10.8611 15.7730 16.5136 17.4254 22.2406
k =-0.1667-1.1667 0.1667 ( 114 PWs) bands (ev):
3.3818 8.8994 9.3848 14.0914 15.5844 20.7000
k =-0.5000-0.8333-0.1667 ( 114 PWs) bands (ev):
5.1712 5.4128 10.8549 11.4660 21.7488 22.4006
k = 0.5000-0.5000-0.5000 ( 120 PWs) bands (ev):
3.3383 3.4630 19.0810 19.0810 19.3606 19.3606
the Fermi energy is 8.7146 ev
! total energy = -4.19605758 Ry
Harris-Foulkes estimate = -4.19605758 Ry
estimated scf accuracy < 7.8E-12 Ry
The total energy is the sum of the following terms:
one-electron contribution = 2.83979952 Ry
hartree contribution = 0.00932223 Ry
xc contribution = -1.61501770 Ry
ewald contribution = -5.42944195 Ry
smearing contrib. (-TS) = -0.00071968 Ry
convergence has been achieved in 5 iterations
Writing output data file Al.save/
init_run : 0.00s CPU 0.01s WALL ( 1 calls)
electrons : 0.04s CPU 0.05s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.00s CPU 0.00s WALL ( 1 calls)
potinit : 0.00s CPU 0.00s WALL ( 1 calls)
hinit0 : 0.00s CPU 0.00s WALL ( 1 calls)
Called by electrons:
c_bands : 0.03s CPU 0.04s WALL ( 6 calls)
sum_band : 0.00s CPU 0.01s WALL ( 6 calls)
v_of_rho : 0.00s CPU 0.00s WALL ( 6 calls)
mix_rho : 0.00s CPU 0.00s WALL ( 6 calls)
Called by c_bands:
init_us_2 : 0.00s CPU 0.00s WALL ( 78 calls)
cegterg : 0.03s CPU 0.04s WALL ( 36 calls)
Called by sum_band:
Called by *egterg:
h_psi : 0.02s CPU 0.02s WALL ( 112 calls)
g_psi : 0.00s CPU 0.00s WALL ( 70 calls)
cdiaghg : 0.01s CPU 0.01s WALL ( 100 calls)
Called by h_psi:
h_psi:pot : 0.02s CPU 0.02s WALL ( 112 calls)
h_psi:calbec : 0.00s CPU 0.00s WALL ( 112 calls)
vloc_psi : 0.02s CPU 0.02s WALL ( 112 calls)
add_vuspsi : 0.00s CPU 0.00s WALL ( 112 calls)
General routines
calbec : 0.00s CPU 0.00s WALL ( 112 calls)
fft : 0.00s CPU 0.00s WALL ( 18 calls)
ffts : 0.00s CPU 0.00s WALL ( 6 calls)
fftw : 0.02s CPU 0.02s WALL ( 1328 calls)
Parallel routines
fft_scatt_xy : 0.00s CPU 0.00s WALL ( 1352 calls)
fft_scatt_yz : 0.01s CPU 0.01s WALL ( 1352 calls)
PWSCF : 0.09s CPU 0.10s WALL
This run was terminated on: 12:35: 6 6Sep2018
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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