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Program PWSCF v.6.5 starts on 15Jul2020 at 18: 5:14
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 & OpenMP), running on 4 processor cores
Number of MPI processes: 4
Threads/MPI process: 1
MPI processes distributed on 1 nodes
R & G space division: proc/nbgrp/npool/nimage = 4
Fft bands division: nmany = 1
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 30 30 13 234 234 64
Max 31 31 14 238 238 65
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 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:
/marconi/home/userexternal/obaseggi/q-e/pseudo/Al.pz-vbc.UPF
MD5 check sum: f06ceae8da0fe5c02c98e3688433298c
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 26.98154 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 Methfessel-Paxton 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 > 0.25 MB
Estimated total dynamical RAM > 1.01 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 = 5.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 1.89E-04, avg # of iterations = 3.2
total cpu time spent up to now is 0.1 secs
total energy = -4.19560193 Ry
estimated scf accuracy < 0.00566162 Ry
iteration # 2 ecut= 16.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.89E-04, avg # of iterations = 1.0
total cpu time spent up to now is 0.1 secs
total energy = -4.19559416 Ry
estimated scf accuracy < 0.00043677 Ry
iteration # 3 ecut= 16.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.46E-05, avg # of iterations = 1.2
total cpu time spent up to now is 0.1 secs
total energy = -4.19559704 Ry
estimated scf accuracy < 0.00000027 Ry
iteration # 4 ecut= 16.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 8.84E-09, avg # of iterations = 1.7
total cpu time spent up to now is 0.1 secs
total energy = -4.19559707 Ry
estimated scf accuracy < 3.8E-09 Ry
iteration # 5 ecut= 16.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.25E-10, 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 23.6863
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 21.7489 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 8.7394 ev
! total energy = -4.19559707 Ry
estimated scf accuracy < 8.8E-12 Ry
smearing contrib. (-TS) = -0.00022691 Ry
internal energy E=F+TS = -4.19537016 Ry
The total energy is F=E-TS. E is the sum of the following terms:
one-electron contribution = 2.83976602 Ry
hartree contribution = 0.00932108 Ry
xc contribution = -1.61501531 Ry
ewald contribution = -5.42944195 Ry
convergence has been achieved in 5 iterations
Writing output data file /marconi/home/userexternal/obaseggi/q-e/tempdir/Al.save/
init_run : 0.01s CPU 0.01s WALL ( 1 calls)
electrons : 0.08s CPU 0.09s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.00s CPU 0.01s 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 : 0.06s CPU 0.08s WALL ( 6 calls)
sum_band : 0.01s 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 : 0.06s CPU 0.07s WALL ( 36 calls)
Called by *egterg:
cdiaghg : 0.01s CPU 0.01s WALL ( 111 calls)
h_psi : 0.05s CPU 0.06s WALL ( 123 calls)
g_psi : 0.00s CPU 0.00s WALL ( 81 calls)
Called by h_psi:
h_psi:calbec : 0.00s CPU 0.00s WALL ( 123 calls)
vloc_psi : 0.05s CPU 0.05s WALL ( 123 calls)
add_vuspsi : 0.00s CPU 0.00s WALL ( 123 calls)
General routines
calbec : 0.00s CPU 0.00s WALL ( 123 calls)
fft : 0.00s CPU 0.00s WALL ( 18 calls)
ffts : 0.00s CPU 0.00s WALL ( 6 calls)
fftw : 0.05s CPU 0.06s WALL ( 1354 calls)
Parallel routines
fft_scatt_xy : 0.01s CPU 0.01s WALL ( 1378 calls)
fft_scatt_yz : 0.02s CPU 0.02s WALL ( 1378 calls)
PWSCF : 0.12s CPU 0.16s WALL
This run was terminated on: 18: 5:14 15Jul2020
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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