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Program PWSCF v.6.0 (svn rev. 13188M) starts on 7Dec2016 at 13:43:44
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
R & G space division: proc/nbgrp/npool/nimage = 4
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 289 49 18 6454 457 102
Max 290 50 19 6456 460 104
Sum 1159 199 73 25821 1837 411
bravais-lattice index = 2
lattice parameter (alat) = 6.9000 a.u.
unit-cell volume = 82.1273 (a.u.)^3
number of atoms/cell = 1
number of atomic types = 1
number of electrons = 11.00
number of Kohn-Sham states= 10
kinetic-energy cutoff = 30.0000 Ry
charge density cutoff = 700.0000 Ry
convergence threshold = 1.0E-09
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)= 6.900000 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 Cu read from file:
/home/pietro/espresso-svn/pseudo/Cu.pbe-kjpaw.UPF
MD5 check sum: 92cd914fcb04cfd737edc2091ad11b5d
Pseudo is Projector augmented-wave + core cor, Zval = 11.0
Generated using "atomic" code by A. Dal Corso (espresso distribution)
Shape of augmentation charge: BESSEL
Using radial grid of 1199 points, 6 beta functions with:
l(1) = 2
l(2) = 2
l(3) = 0
l(4) = 0
l(5) = 1
l(6) = 1
Q(r) pseudized with 0 coefficients
atomic species valence mass pseudopotential
Cu 11.00 63.54600 Cu( 1.00)
48 Sym. Ops., with inversion, found
Cartesian axes
site n. atom positions (alat units)
1 Cu tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
number of k points= 10 Marzari-Vanderbilt smearing, width (Ry)= 0.0100
cart. coord. in units 2pi/alat
k( 1) = ( -0.1250000 0.1250000 0.1250000), wk = 0.0625000
k( 2) = ( -0.3750000 0.3750000 -0.1250000), wk = 0.1875000
k( 3) = ( 0.3750000 -0.3750000 0.6250000), wk = 0.1875000
k( 4) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.1875000
k( 5) = ( -0.1250000 0.6250000 0.1250000), wk = 0.1875000
k( 6) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.3750000
k( 7) = ( 0.3750000 0.1250000 0.6250000), wk = 0.3750000
k( 8) = ( -0.1250000 -0.8750000 0.1250000), wk = 0.1875000
k( 9) = ( -0.3750000 0.3750000 0.3750000), wk = 0.0625000
k( 10) = ( 0.3750000 -0.3750000 1.1250000), wk = 0.1875000
Dense grid: 25821 G-vectors FFT dimensions: ( 45, 45, 45)
Smooth grid: 1837 G-vectors FFT dimensions: ( 18, 18, 18)
Estimated max dynamical RAM per process > 4.44Mb
Estimated total allocated dynamical RAM > 17.76Mb
Initial potential from superposition of free atoms
starting charge 10.99972, renormalised to 11.00000
Starting wfc are 9 randomized atomic wfcs + 1 random wfc
Checking if some PAW data can be deallocated...
total cpu time spent up to now is 1.2 secs
per-process dynamical memory: 14.7 Mb
Self-consistent Calculation
iteration # 1 ecut= 30.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 4.8
total cpu time spent up to now is 1.6 secs
total energy = -213.10106152 Ry
Harris-Foulkes estimate = -213.23336935 Ry
estimated scf accuracy < 0.12084954 Ry
iteration # 2 ecut= 30.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.10E-03, avg # of iterations = 3.0
total cpu time spent up to now is 1.9 secs
total energy = -213.10623632 Ry
Harris-Foulkes estimate = -213.31655166 Ry
estimated scf accuracy < 0.16550622 Ry
iteration # 3 ecut= 30.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.10E-03, avg # of iterations = 2.9
total cpu time spent up to now is 2.2 secs
total energy = -213.19853725 Ry
Harris-Foulkes estimate = -213.20220290 Ry
estimated scf accuracy < 0.00590416 Ry
iteration # 4 ecut= 30.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.37E-05, avg # of iterations = 1.0
total cpu time spent up to now is 2.5 secs
total energy = -213.19988035 Ry
Harris-Foulkes estimate = -213.19993334 Ry
estimated scf accuracy < 0.00006697 Ry
iteration # 5 ecut= 30.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.09E-07, avg # of iterations = 3.0
total cpu time spent up to now is 2.8 secs
total energy = -213.20004040 Ry
Harris-Foulkes estimate = -213.20005851 Ry
estimated scf accuracy < 0.00000278 Ry
iteration # 6 ecut= 30.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.52E-08, avg # of iterations = 3.0
total cpu time spent up to now is 3.1 secs
total energy = -213.20004480 Ry
Harris-Foulkes estimate = -213.20004547 Ry
estimated scf accuracy < 0.00000309 Ry
iteration # 7 ecut= 30.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.52E-08, avg # of iterations = 1.0
total cpu time spent up to now is 3.4 secs
total energy = -213.20004441 Ry
Harris-Foulkes estimate = -213.20004543 Ry
estimated scf accuracy < 0.00000094 Ry
iteration # 8 ecut= 30.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 8.53E-09, avg # of iterations = 1.0
total cpu time spent up to now is 3.7 secs
total energy = -213.20004428 Ry
Harris-Foulkes estimate = -213.20004463 Ry
estimated scf accuracy < 0.00000054 Ry
iteration # 9 ecut= 30.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.92E-09, avg # of iterations = 1.0
total cpu time spent up to now is 4.0 secs
total energy = -213.20004442 Ry
Harris-Foulkes estimate = -213.20004442 Ry
estimated scf accuracy < 4.2E-09 Ry
iteration # 10 ecut= 30.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.79E-11, avg # of iterations = 3.0
total cpu time spent up to now is 4.4 secs
total energy = -213.20004444 Ry
Harris-Foulkes estimate = -213.20004444 Ry
estimated scf accuracy < 4.3E-09 Ry
iteration # 11 ecut= 30.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.79E-11, avg # of iterations = 3.0
total cpu time spent up to now is 4.7 secs
total energy = -213.20004446 Ry
Harris-Foulkes estimate = -213.20004445 Ry
estimated scf accuracy < 4.3E-09 Ry
iteration # 12 ecut= 30.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.79E-11, avg # of iterations = 3.8
total cpu time spent up to now is 5.0 secs
total energy = -213.20004430 Ry
Harris-Foulkes estimate = -213.20004476 Ry
estimated scf accuracy < 0.00000023 Ry
iteration # 13 ecut= 30.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.79E-11, avg # of iterations = 3.2
total cpu time spent up to now is 5.4 secs
total energy = -213.20004444 Ry
Harris-Foulkes estimate = -213.20004445 Ry
estimated scf accuracy < 0.00000001 Ry
iteration # 14 ecut= 30.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.79E-11, avg # of iterations = 2.5
total cpu time spent up to now is 5.7 secs
total energy = -213.20004444 Ry
Harris-Foulkes estimate = -213.20004444 Ry
estimated scf accuracy < 3.2E-09 Ry
iteration # 15 ecut= 30.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.87E-11, avg # of iterations = 3.0
total cpu time spent up to now is 6.0 secs
End of self-consistent calculation
k =-0.1250 0.1250 0.1250 ( 232 PWs) bands (ev):
6.2860 11.9304 12.1226 12.1226 12.7937 12.7937 34.3361 39.1702
39.3019 39.3019
k =-0.3750 0.3750-0.1250 ( 223 PWs) bands (ev):
8.8891 11.6628 12.0768 12.3030 12.7706 13.4575 26.1029 31.5668
39.0862 39.3205
k = 0.3750-0.3750 0.6250 ( 233 PWs) bands (ev):
10.3001 11.8120 12.1801 12.3522 13.3837 15.0787 19.3749 32.7500
34.3617 36.2406
k = 0.1250-0.1250 0.3750 ( 228 PWs) bands (ev):
7.6804 11.6326 12.2353 12.3428 12.7085 13.0170 30.2036 34.6726
36.6892 38.7703
k =-0.1250 0.6250 0.1250 ( 226 PWs) bands (ev):
9.7840 11.1772 12.2077 12.7584 13.3003 13.5601 27.0514 30.4191
30.9700 35.1853
k = 0.6250-0.1250 0.8750 ( 227 PWs) bands (ev):
10.9324 11.1840 11.9340 12.8488 13.3986 18.2967 21.3876 24.8563
27.0713 39.0237
k = 0.3750 0.1250 0.6250 ( 230 PWs) bands (ev):
10.4581 11.4743 11.7739 12.5583 13.1512 14.8035 23.0579 28.5928
31.5990 39.3525
k =-0.1250-0.8750 0.1250 ( 228 PWs) bands (ev):
10.4331 10.8583 12.8991 13.1607 13.4532 16.2538 23.8390 25.2555
28.8551 34.6214
k =-0.3750 0.3750 0.3750 ( 232 PWs) bands (ev):
9.5735 12.0668 12.0668 12.4009 13.2169 13.2169 21.8644 37.2255
37.2255 37.4306
k = 0.3750-0.3750 1.1250 ( 230 PWs) bands (ev):
10.9144 11.4065 11.8868 12.5529 13.1959 17.0776 20.2236 26.0850
32.7235 35.9654
the Fermi energy is 14.8844 ev
! total energy = -213.20004444 Ry
Harris-Foulkes estimate = -213.20004444 Ry
estimated scf accuracy < 7.5E-11 Ry
total all-electron energy = -3309.957062 Ry
The total energy is the sum of the following terms:
one-electron contribution = -31.85918815 Ry
hartree contribution = 15.00473674 Ry
xc contribution = -19.53659651 Ry
ewald contribution = -80.40120449 Ry
one-center paw contrib. = -96.40760887 Ry
smearing contrib. (-TS) = -0.00018316 Ry
convergence has been achieved in 15 iterations
Writing output data file copper.save
init_run : 0.54s CPU 0.75s WALL ( 1 calls)
electrons : 3.77s CPU 4.78s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.02s CPU 0.02s WALL ( 1 calls)
potinit : 0.14s CPU 0.18s WALL ( 1 calls)
Called by electrons:
c_bands : 0.82s CPU 1.08s WALL ( 15 calls)
sum_band : 0.64s CPU 0.81s WALL ( 15 calls)
v_of_rho : 0.40s CPU 0.48s WALL ( 16 calls)
newd : 0.40s CPU 0.52s WALL ( 16 calls)
PAW_pot : 1.59s CPU 1.99s WALL ( 16 calls)
mix_rho : 0.02s CPU 0.03s WALL ( 15 calls)
Called by c_bands:
init_us_2 : 0.00s CPU 0.02s WALL ( 310 calls)
cegterg : 0.79s CPU 1.04s WALL ( 150 calls)
Called by sum_band:
sum_band:bec : 0.00s CPU 0.00s WALL ( 150 calls)
addusdens : 0.46s CPU 0.57s WALL ( 15 calls)
Called by *egterg:
h_psi : 0.57s CPU 0.73s WALL ( 552 calls)
s_psi : 0.04s CPU 0.02s WALL ( 552 calls)
g_psi : 0.00s CPU 0.00s WALL ( 392 calls)
cdiaghg : 0.13s CPU 0.19s WALL ( 542 calls)
Called by h_psi:
h_psi:pot : 0.57s CPU 0.73s WALL ( 552 calls)
h_psi:calbec : 0.06s CPU 0.04s WALL ( 552 calls)
vloc_psi : 0.50s CPU 0.66s WALL ( 552 calls)
add_vuspsi : 0.01s CPU 0.02s WALL ( 552 calls)
General routines
calbec : 0.06s CPU 0.05s WALL ( 702 calls)
fft : 0.27s CPU 0.41s WALL ( 252 calls)
ffts : 0.01s CPU 0.02s WALL ( 31 calls)
fftw : 0.51s CPU 0.64s WALL ( 9838 calls)
interpolate : 0.04s CPU 0.06s WALL ( 31 calls)
davcio : 0.00s CPU 0.00s WALL ( 10 calls)
Parallel routines
fft_scatter : 0.24s CPU 0.46s WALL ( 10121 calls)
PWSCF : 4.80s CPU 6.13s WALL
This run was terminated on: 13:43:50 7Dec2016
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
|
