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Program PWSCF v.5.2.0 (svn rev. 11610M) starts on 23Jul2015 at 19: 5: 3
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
WARNING: atomic wfc # 6 for atom type 2 has zero norm
WARNING: atomic wfc # 7 for atom type 2 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 2869 1159 295 101549 25821 3215
bravais-lattice index = 2
lattice parameter (alat) = 20.4146 a.u.
unit-cell volume = 2126.9774 (a.u.)^3
number of atoms/cell = 27
number of atomic types = 2
number of electrons = 297.00
number of Kohn-Sham states= 179
kinetic-energy cutoff = 20.0000 Ry
charge density cutoff = 200.0000 Ry
convergence threshold = 1.0E-06
mixing beta = 0.3000
number of iterations used = 8 plain mixing
Exchange-correlation = SLA PW PBX PBC ( 1 4 3 4 0 0)
celldm(1)= 20.414604 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_halfh_US_PBE_3pj.UPF
MD5 check sum: 8d1ade244524d2e9e9002c5f39bae375
Pseudo is Ultrasoft + core correction, Zval = 11.5
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
PseudoPot. # 2 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
Cuh 11.50 1.00000 Cu( 1.00)
Cu 11.00 1.00000 Cu( 1.00)
48 Sym. Ops., with inversion, found (44 have fractional translation)
Cartesian axes
site n. atom positions (alat units)
1 Cu tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
2 Cuh tau( 2) = ( -0.1666667 0.0000000 0.1666667 )
3 Cu tau( 3) = ( -0.1666667 0.1666667 0.0000000 )
4 Cu tau( 4) = ( 0.0000000 0.1666667 0.1666667 )
5 Cu tau( 5) = ( -0.3333333 0.1666667 0.1666667 )
6 Cu tau( 6) = ( -0.1666667 0.3333333 0.1666667 )
7 Cu tau( 7) = ( -0.1666667 0.1666667 0.3333333 )
8 Cu tau( 8) = ( -0.3333333 0.0000000 0.3333333 )
9 Cu tau( 9) = ( 0.0000000 0.3333333 0.3333333 )
10 Cu tau( 10) = ( -0.3333333 0.3333333 0.0000000 )
11 Cu tau( 11) = ( -0.6666667 0.6666667 0.6666667 )
12 Cu tau( 12) = ( -0.5000000 0.5000000 0.6666667 )
13 Cu tau( 13) = ( -0.6666667 0.5000000 0.5000000 )
14 Cu tau( 14) = ( -0.5000000 0.6666667 0.5000000 )
15 Cu tau( 15) = ( -0.3333333 0.6666667 0.3333333 )
16 Cu tau( 16) = ( -0.3333333 0.5000000 0.5000000 )
17 Cu tau( 17) = ( -0.3333333 0.3333333 0.6666667 )
18 Cu tau( 18) = ( -0.5000000 0.3333333 0.5000000 )
19 Cu tau( 19) = ( -0.6666667 0.3333333 0.3333333 )
20 Cu tau( 20) = ( -0.5000000 0.5000000 0.3333333 )
21 Cu tau( 21) = ( -0.1666667 0.3333333 0.5000000 )
22 Cu tau( 22) = ( -0.3333333 0.1666667 0.5000000 )
23 Cu tau( 23) = ( -0.5000000 0.1666667 0.3333333 )
24 Cu tau( 24) = ( -0.5000000 0.3333333 0.1666667 )
25 Cu tau( 25) = ( -0.3333333 0.5000000 0.1666667 )
26 Cu tau( 26) = ( -0.1666667 0.5000000 0.3333333 )
27 Cu tau( 27) = ( -0.3333333 0.3333333 0.3333333 )
number of k points= 1 Methfessel-Paxton smearing, width (Ry)= 0.0300
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000
Dense grid: 101549 G-vectors FFT dimensions: ( 72, 72, 72)
Smooth grid: 25821 G-vectors FFT dimensions: ( 45, 45, 45)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 8.78 Mb ( 3215, 179)
NL pseudopotentials 23.84 Mb ( 3215, 486)
Each V/rho on FFT grid 5.70 Mb ( 373248)
Each G-vector array 0.77 Mb ( 101549)
G-vector shells 0.01 Mb ( 705)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 35.12 Mb ( 3215, 716)
Each subspace H/S matrix 7.82 Mb ( 716, 716)
Each <psi_i|beta_j> matrix 1.33 Mb ( 486, 179)
Arrays for rho mixing 45.56 Mb ( 373248, 8)
Check: negative/imaginary core charge= -0.000111 0.000000
Initial potential from superposition of free atoms
Check: negative starting charge= -0.033396
starting charge 296.99214, renormalised to 297.00000
negative rho (up, down): 3.340E-02 0.000E+00
Starting wfc are 351 randomized atomic wfcs
total cpu time spent up to now is 12.7 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 2.0
negative rho (up, down): 3.271E-02 0.000E+00
total cpu time spent up to now is 26.2 secs
total energy = -2936.85118658 Ry
Harris-Foulkes estimate = -2940.31259323 Ry
estimated scf accuracy < 7.97635704 Ry
iteration # 2 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 2.69E-03, avg # of iterations = 2.0
negative rho (up, down): 3.284E-02 0.000E+00
total cpu time spent up to now is 40.5 secs
total energy = -2937.91208067 Ry
Harris-Foulkes estimate = -2939.04984262 Ry
estimated scf accuracy < 3.27882737 Ry
iteration # 3 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.10E-03, avg # of iterations = 2.0
negative rho (up, down): 3.290E-02 0.000E+00
total cpu time spent up to now is 53.4 secs
total energy = -2938.40533716 Ry
Harris-Foulkes estimate = -2938.73106733 Ry
estimated scf accuracy < 1.46638843 Ry
iteration # 4 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 4.94E-04, avg # of iterations = 1.0
negative rho (up, down): 3.293E-02 0.000E+00
total cpu time spent up to now is 65.7 secs
total energy = -2938.50100596 Ry
Harris-Foulkes estimate = -2938.58248126 Ry
estimated scf accuracy < 0.87445778 Ry
iteration # 5 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 2.94E-04, avg # of iterations = 1.0
negative rho (up, down): 3.300E-02 0.000E+00
total cpu time spent up to now is 78.1 secs
total energy = -2938.48904369 Ry
Harris-Foulkes estimate = -2938.52794122 Ry
estimated scf accuracy < 0.20768244 Ry
iteration # 6 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 6.99E-05, avg # of iterations = 1.0
negative rho (up, down): 3.305E-02 0.000E+00
total cpu time spent up to now is 90.5 secs
total energy = -2938.46676013 Ry
Harris-Foulkes estimate = -2938.55441866 Ry
estimated scf accuracy < 0.69846435 Ry
iteration # 7 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 6.99E-05, avg # of iterations = 1.0
negative rho (up, down): 3.308E-02 0.000E+00
total cpu time spent up to now is 102.9 secs
total energy = -2938.50835688 Ry
Harris-Foulkes estimate = -2938.53185938 Ry
estimated scf accuracy < 0.36991497 Ry
iteration # 8 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 6.99E-05, avg # of iterations = 1.0
negative rho (up, down): 3.310E-02 0.000E+00
total cpu time spent up to now is 115.3 secs
total energy = -2938.51877721 Ry
Harris-Foulkes estimate = -2938.52079387 Ry
estimated scf accuracy < 0.02302720 Ry
iteration # 9 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 7.75E-06, avg # of iterations = 1.0
negative rho (up, down): 3.312E-02 0.000E+00
total cpu time spent up to now is 127.6 secs
total energy = -2938.51897877 Ry
Harris-Foulkes estimate = -2938.52102501 Ry
estimated scf accuracy < 0.03581805 Ry
iteration # 10 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 7.75E-06, avg # of iterations = 5.0
negative rho (up, down): 3.313E-02 0.000E+00
total cpu time spent up to now is 141.1 secs
total energy = -2938.51991009 Ry
Harris-Foulkes estimate = -2938.51994986 Ry
estimated scf accuracy < 0.00080193 Ry
iteration # 11 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 2.70E-07, avg # of iterations = 1.0
negative rho (up, down): 3.314E-02 0.000E+00
total cpu time spent up to now is 153.6 secs
total energy = -2938.51991985 Ry
Harris-Foulkes estimate = -2938.51993950 Ry
estimated scf accuracy < 0.00033151 Ry
iteration # 12 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.12E-07, avg # of iterations = 1.0
negative rho (up, down): 3.314E-02 0.000E+00
total cpu time spent up to now is 166.2 secs
total energy = -2938.51993941 Ry
Harris-Foulkes estimate = -2938.51993715 Ry
estimated scf accuracy < 0.00003203 Ry
iteration # 13 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.08E-08, avg # of iterations = 1.0
negative rho (up, down): 3.315E-02 0.000E+00
total cpu time spent up to now is 178.7 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 3215 PWs) bands (ev):
3.9362 7.1595 7.2008 7.2008 7.2008 7.3037 7.3037 7.3037
7.3500 7.6030 7.6030 7.9484 7.9841 7.9841 7.9841 8.1377
8.1377 8.1377 8.4780 8.4780 9.0690 9.0755 9.0755 9.0945
9.0945 9.0945 9.1114 9.1196 9.1196 9.1196 9.1251 9.1251
9.1251 9.1822 9.1822 9.2893 9.2893 9.2893 9.3029 9.3029
9.3029 9.3230 9.3271 9.3271 9.3271 9.5989 9.5989 9.5989
9.8011 9.8011 10.0029 10.0029 10.0029 10.0261 10.0294 10.0294
10.0294 10.0331 10.0331 10.0857 10.0857 10.0857 10.1521 10.1521
10.1521 10.1814 10.1814 10.1814 10.1958 10.1964 10.2024 10.2024
10.2024 10.2045 10.2045 10.2045 10.2066 10.2066 10.2066 10.2074
10.2074 10.2168 10.2168 10.2168 10.5081 10.5081 10.8701 10.8718
10.8718 10.8718 10.8730 10.8730 10.8730 10.8745 10.8745 10.8745
10.8802 10.8802 10.8802 10.9295 10.9295 11.1034 11.1034 11.1557
11.1618 11.1618 11.1618 11.1921 11.1921 11.1921 11.1947 11.1947
11.1947 11.1953 11.1953 11.1953 11.2108 11.2108 11.2234 11.2234
11.2234 11.2439 11.2439 11.2439 11.2498 11.2498 11.2498 11.2509
11.2509 11.2509 11.2527 11.2527 11.2953 11.2953 11.2953 11.3211
11.3211 11.3233 11.3233 11.3235 11.3235 11.3235 11.3236 11.3236
11.3236 11.3259 11.3489 11.3556 11.3556 11.3556 16.6019 16.6149
16.6149 16.6149 16.6699 16.6699 16.6699 16.6959 16.6959 16.6993
16.6993 16.6993 19.3379 19.3379 19.3379 19.4386 19.4386 19.4386
19.4406 19.4514 19.4514 19.5507 19.5507 19.5507 21.8134 22.0366
22.0437 22.0437 22.0439
the Fermi energy is 11.5554 ev
! total energy = -2938.51994625 Ry
Harris-Foulkes estimate = -2938.51994044 Ry
estimated scf accuracy < 0.00000078 Ry
The total energy is the sum of the following terms:
one-electron contribution = -532.18460022 Ry
hartree contribution = 694.31158282 Ry
xc contribution = -892.04850066 Ry
ewald contribution = -2208.64830466 Ry
smearing contrib. (-TS) = 0.04987648 Ry
convergence has been achieved in 13 iterations
Writing output data file Cu_halfh.save
init_run : 12.01s CPU 12.31s WALL ( 1 calls)
electrons : 159.53s CPU 165.99s WALL ( 1 calls)
Called by init_run:
wfcinit : 7.37s CPU 7.40s WALL ( 1 calls)
potinit : 0.35s CPU 0.38s WALL ( 1 calls)
Called by electrons:
c_bands : 104.25s CPU 104.88s WALL ( 13 calls)
sum_band : 33.86s CPU 36.52s WALL ( 13 calls)
v_of_rho : 3.87s CPU 4.20s WALL ( 14 calls)
newd : 18.50s CPU 21.37s WALL ( 14 calls)
mix_rho : 0.39s CPU 0.55s WALL ( 13 calls)
Called by c_bands:
init_us_2 : 0.21s CPU 0.22s WALL ( 27 calls)
cegterg : 102.32s CPU 102.95s WALL ( 13 calls)
Called by sum_band:
sum_band:bec : 0.05s CPU 0.05s WALL ( 13 calls)
addusdens : 20.07s CPU 22.63s WALL ( 13 calls)
Called by *egterg:
h_psi : 52.04s CPU 52.15s WALL ( 34 calls)
s_psi : 17.21s CPU 17.23s WALL ( 34 calls)
g_psi : 0.15s CPU 0.15s WALL ( 20 calls)
cdiaghg : 6.05s CPU 6.06s WALL ( 33 calls)
Called by h_psi:
add_vuspsi : 17.21s CPU 17.24s WALL ( 34 calls)
General routines
calbec : 27.24s CPU 27.29s WALL ( 47 calls)
fft : 2.22s CPU 2.45s WALL ( 220 calls)
ffts : 0.06s CPU 0.06s WALL ( 27 calls)
fftw : 14.93s CPU 14.97s WALL ( 12575 calls)
interpolate : 0.37s CPU 0.45s WALL ( 27 calls)
davcio : 0.02s CPU 0.03s WALL ( 1 calls)
Parallel routines
fft_scatter : 1.46s CPU 1.47s WALL ( 12822 calls)
PWSCF : 2m51.87s CPU 2m58.83s WALL
This run was terminated on: 19: 8: 1 23Jul2015
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
|
