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Program PWSCF v.5.2.0 (svn rev. 11610M) starts on 23Jul2015 at 19: 5: 1
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 1 processors
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
WARNING: atomic wfc # 6 for atom type 1 has zero norm
WARNING: atomic wfc # 7 for atom type 1 has zero norm
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 313 121 43 3719 941 181
bravais-lattice index = 2
lattice parameter (alat) = 6.8049 a.u.
unit-cell volume = 78.7769 (a.u.)^3
number of atoms/cell = 1
number of atomic types = 1
number of electrons = 11.00
number of Kohn-Sham states= 20
kinetic-energy cutoff = 20.0000 Ry
charge density cutoff = 200.0000 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)= 6.804868 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:
/Users/calandra/Pw/SVN_9_7_2015/espresso/XSpectra/examples/pseudo/Cu_US_PBE_3pj_lowE.UPF
MD5 check sum: 12d8352882989a2866661a2a32bec440
Pseudo is Ultrasoft + core correction, Zval = 11.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 1199 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 2
l(6) = 2
Q(r) pseudized with 0 coefficients
atomic species valence mass pseudopotential
Cu 11.00 1.00000 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= 4 Methfessel-Paxton smearing, width (Ry)= 0.0300
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0740741
k( 2) = ( -0.3333333 0.3333333 -0.3333333), wk = 0.5925926
k( 3) = ( 0.0000000 0.6666667 0.0000000), wk = 0.4444444
k( 4) = ( 0.6666667 -0.0000000 0.6666667), wk = 0.8888889
Dense grid: 3719 G-vectors FFT dimensions: ( 24, 24, 24)
Smooth grid: 941 G-vectors FFT dimensions: ( 15, 15, 15)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.04 Mb ( 129, 20)
NL pseudopotentials 0.04 Mb ( 129, 18)
Each V/rho on FFT grid 0.21 Mb ( 13824)
Each G-vector array 0.03 Mb ( 3719)
G-vector shells 0.00 Mb ( 80)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 0.16 Mb ( 129, 80)
Each subspace H/S matrix 0.10 Mb ( 80, 80)
Each <psi_i|beta_j> matrix 0.01 Mb ( 18, 20)
Arrays for rho mixing 1.69 Mb ( 13824, 8)
Check: negative/imaginary core charge= -0.000110 0.000000
Initial potential from superposition of free atoms
Check: negative starting charge= -0.001154
starting charge 10.99970, renormalised to 11.00000
negative rho (up, down): 1.154E-03 0.000E+00
Starting wfc are 13 randomized atomic wfcs + 7 random wfc
total cpu time spent up to now is 0.9 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 4.8
negative rho (up, down): 1.092E-03 0.000E+00
total cpu time spent up to now is 1.0 secs
total energy = -108.16299926 Ry
Harris-Foulkes estimate = -108.36085926 Ry
estimated scf accuracy < 0.25991417 Ry
iteration # 2 ecut= 20.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.36E-03, avg # of iterations = 2.2
negative rho (up, down): 1.040E-03 0.000E+00
total cpu time spent up to now is 1.1 secs
total energy = -108.24071641 Ry
Harris-Foulkes estimate = -108.41214498 Ry
estimated scf accuracy < 0.36643844 Ry
iteration # 3 ecut= 20.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.36E-03, avg # of iterations = 1.2
negative rho (up, down): 1.115E-03 0.000E+00
total cpu time spent up to now is 1.2 secs
total energy = -108.29634316 Ry
Harris-Foulkes estimate = -108.29604276 Ry
estimated scf accuracy < 0.00029374 Ry
iteration # 4 ecut= 20.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.67E-06, avg # of iterations = 2.8
negative rho (up, down): 1.139E-03 0.000E+00
total cpu time spent up to now is 1.2 secs
total energy = -108.29650192 Ry
Harris-Foulkes estimate = -108.29650204 Ry
estimated scf accuracy < 0.00010523 Ry
iteration # 5 ecut= 20.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.57E-07, avg # of iterations = 1.0
negative rho (up, down): 1.144E-03 0.000E+00
total cpu time spent up to now is 1.3 secs
total energy = -108.29652772 Ry
Harris-Foulkes estimate = -108.29652554 Ry
estimated scf accuracy < 0.00000240 Ry
iteration # 6 ecut= 20.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.18E-08, avg # of iterations = 1.0
negative rho (up, down): 1.147E-03 0.000E+00
total cpu time spent up to now is 1.4 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
3.9209 10.0943 10.0943 10.0943 10.9113 10.9113 36.3292 38.9564
38.9564 38.9564 42.9465 42.9465 42.9465 45.1162 50.2608 50.2608
50.2608 55.2131 55.2131 61.1979
k =-0.3333 0.3333-0.3333 ( 117 PWs) bands (ev):
7.2830 10.1710 10.1721 10.1721 11.2186 11.2186 22.1641 35.5477
36.1826 36.1826 41.1614 41.1614 44.0047 52.0321 52.0321 55.0975
65.7137 66.9505 68.5311 68.5311
k = 0.0000 0.6667 0.0000 ( 129 PWs) bands (ev):
7.9491 9.0377 11.1473 11.1638 11.1638 11.3230 27.2616 28.5328
28.5328 31.9271 34.5383 54.4490 54.4490 55.9067 57.3851 58.0799
62.2558 62.2558 64.2107 68.7696
k = 0.6667-0.0000 0.6667 ( 116 PWs) bands (ev):
9.0900 9.2821 9.9939 10.8441 11.2940 16.6288 19.3912 22.0114
30.2888 33.7001 47.6644 48.9135 48.9396 52.6967 54.2227 61.4173
62.9656 67.7539 71.5644 73.2392
the Fermi energy is 11.5335 ev
! total energy = -108.29652830 Ry
Harris-Foulkes estimate = -108.29652797 Ry
estimated scf accuracy < 0.00000018 Ry
The total energy is the sum of the following terms:
one-electron contribution = -19.25715985 Ry
hartree contribution = 25.47493665 Ry
xc contribution = -32.99102906 Ry
ewald contribution = -81.52521394 Ry
smearing contrib. (-TS) = 0.00193790 Ry
convergence has been achieved in 6 iterations
Writing output data file Cu.save
init_run : 0.62s CPU 0.63s WALL ( 1 calls)
electrons : 0.47s CPU 0.49s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.01s CPU 0.01s WALL ( 1 calls)
potinit : 0.01s CPU 0.01s WALL ( 1 calls)
Called by electrons:
c_bands : 0.25s CPU 0.25s WALL ( 6 calls)
sum_band : 0.11s CPU 0.12s WALL ( 6 calls)
v_of_rho : 0.06s CPU 0.07s WALL ( 7 calls)
newd : 0.06s CPU 0.07s WALL ( 7 calls)
mix_rho : 0.00s CPU 0.00s WALL ( 6 calls)
Called by c_bands:
init_us_2 : 0.00s CPU 0.00s WALL ( 52 calls)
cegterg : 0.24s CPU 0.24s WALL ( 24 calls)
Called by sum_band:
sum_band:bec : 0.00s CPU 0.00s WALL ( 24 calls)
addusdens : 0.07s CPU 0.08s WALL ( 6 calls)
Called by *egterg:
h_psi : 0.11s CPU 0.12s WALL ( 80 calls)
s_psi : 0.01s CPU 0.01s WALL ( 80 calls)
g_psi : 0.00s CPU 0.00s WALL ( 52 calls)
cdiaghg : 0.08s CPU 0.08s WALL ( 76 calls)
Called by h_psi:
add_vuspsi : 0.01s CPU 0.01s WALL ( 80 calls)
General routines
calbec : 0.01s CPU 0.01s WALL ( 104 calls)
fft : 0.03s CPU 0.03s WALL ( 108 calls)
ffts : 0.00s CPU 0.00s WALL ( 13 calls)
fftw : 0.08s CPU 0.08s WALL ( 2944 calls)
interpolate : 0.00s CPU 0.00s WALL ( 13 calls)
davcio : 0.00s CPU 0.00s WALL ( 4 calls)
Parallel routines
fft_scatter : 0.01s CPU 0.01s WALL ( 3065 calls)
PWSCF : 1.25s CPU 1.40s WALL
This run was terminated on: 19: 5: 2 23Jul2015
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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