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Program PWSCF v.6.0 (svn rev. 13188M) starts on 7Dec2016 at 16:55:32
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 396 396 113 8249 8249 1285
Max 397 397 114 8250 8250 1286
Sum 1585 1585 453 32997 32997 5143
bravais-lattice index = 0
lattice parameter (alat) = 6.3306 a.u.
unit-cell volume = 342.3634 (a.u.)^3
number of atoms/cell = 4
number of atomic types = 2
number of electrons = 36.00
number of Kohn-Sham states= 22
kinetic-energy cutoff = 80.0000 Ry
charge density cutoff = 320.0000 Ry
convergence threshold = 1.0E-08
mixing beta = 0.5000
number of iterations used = 8 plain mixing
Exchange-correlation = SLA-PW-PBX-PBC ( 1 4 3 4 0 0)
celldm(1)= 6.330583 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) = ( 1.558209 0.000000 0.000000 )
a(2) = ( 0.000000 0.866025 -0.500000 )
a(3) = ( 0.000000 0.000000 1.000000 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 0.641762 -0.000000 0.000000 )
b(2) = ( 0.000000 1.154701 0.000000 )
b(3) = ( -0.000000 0.577350 1.000000 )
PseudoPot. # 1 for Zn read from file:
/home/pietro/espresso-svn/pseudo/Zn.pbe-d-hgh.UPF
MD5 check sum: 2c4cf50446965f9dcd248dd8eab3483b
Pseudo is Norm-conserving, Zval = 12.0
Generated in analytical, separable form
Using radial grid of 1201 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 0
l(4) = 1
l(5) = 1
l(6) = 2
PseudoPot. # 2 for O read from file:
/home/pietro/espresso-svn/pseudo/O.pbe-hgh.UPF
MD5 check sum: 631417d4da25374a53828d646ac41374
Pseudo is Norm-conserving, Zval = 6.0
Generated in analytical, separable form
Using radial grid of 1095 points, 1 beta functions with:
l(1) = 0
atomic species valence mass pseudopotential
Zn 12.00 65.40900 Zn( 1.00)
O 6.00 15.99900 O( 1.00)
No symmetry found
Cartesian axes
site n. atom positions (alat units)
1 Zn tau( 1) = ( 2.0109753 0.4879333 -0.0513605 )
2 Zn tau( 2) = ( 1.2347174 0.1994734 0.4483222 )
3 O tau( 3) = ( 1.0516790 0.4882872 -0.0518143 )
4 O tau( 4) = ( 1.8302514 0.1998303 0.4488107 )
number of k points= 8 Marzari-Vanderbilt smearing, width (Ry)= 0.0200
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000
k( 2) = ( 0.0000000 -0.2886751 -0.5000000), wk = 0.2500000
k( 3) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.2500000
k( 4) = ( -0.3208812 0.0000000 0.0000000), wk = 0.2500000
k( 5) = ( -0.3208812 -0.2886751 -0.5000000), wk = 0.2500000
k( 6) = ( -0.3208812 -0.5773503 0.0000000), wk = 0.2500000
k( 7) = ( 0.0000000 0.2886751 -0.5000000), wk = 0.2500000
k( 8) = ( 0.3208812 0.2886751 -0.5000000), wk = 0.2500000
Dense grid: 32997 G-vectors FFT dimensions: ( 60, 40, 40)
Estimated max dynamical RAM per process > 10.31Mb
Estimated total allocated dynamical RAM > 41.24Mb
Initial potential from superposition of free atoms
Check: negative starting charge= -0.000584
starting charge 33.99999, renormalised to 36.00000
negative rho (up, down): 6.185E-04 0.000E+00
Starting wfc are random
total cpu time spent up to now is 1.4 secs
per-process dynamical memory: 14.7 Mb
Self-consistent Calculation
iteration # 1 ecut= 80.00 Ry beta=0.50
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 10.9
negative rho (up, down): 2.644E-04 0.000E+00
total cpu time spent up to now is 6.8 secs
total energy = -256.98206427 Ry
Harris-Foulkes estimate = -300.01990229 Ry
estimated scf accuracy < 63.76117934 Ry
iteration # 2 ecut= 80.00 Ry beta=0.50
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 4.2
negative rho (up, down): 1.046E-04 0.000E+00
total cpu time spent up to now is 9.5 secs
total energy = -289.24345657 Ry
Harris-Foulkes estimate = -306.58833134 Ry
estimated scf accuracy < 39.50788031 Ry
iteration # 3 ecut= 80.00 Ry beta=0.50
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 3.6
negative rho (up, down): 4.569E-05 0.000E+00
total cpu time spent up to now is 11.6 secs
total energy = -292.57004897 Ry
Harris-Foulkes estimate = -294.18830455 Ry
estimated scf accuracy < 5.70834648 Ry
iteration # 4 ecut= 80.00 Ry beta=0.50
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 1.0
total cpu time spent up to now is 12.9 secs
total energy = -291.58870038 Ry
Harris-Foulkes estimate = -292.77389588 Ry
estimated scf accuracy < 2.65918638 Ry
iteration # 5 ecut= 80.00 Ry beta=0.50
Davidson diagonalization with overlap
ethr = 7.39E-03, avg # of iterations = 2.0
total cpu time spent up to now is 14.3 secs
total energy = -291.62553654 Ry
Harris-Foulkes estimate = -291.83043925 Ry
estimated scf accuracy < 0.34924451 Ry
iteration # 6 ecut= 80.00 Ry beta=0.50
Davidson diagonalization with overlap
ethr = 9.70E-04, avg # of iterations = 2.0
total cpu time spent up to now is 15.9 secs
total energy = -291.68001379 Ry
Harris-Foulkes estimate = -291.75394162 Ry
estimated scf accuracy < 0.11113796 Ry
iteration # 7 ecut= 80.00 Ry beta=0.50
Davidson diagonalization with overlap
ethr = 3.09E-04, avg # of iterations = 2.0
total cpu time spent up to now is 17.4 secs
total energy = -291.72676631 Ry
Harris-Foulkes estimate = -291.73982339 Ry
estimated scf accuracy < 0.06386586 Ry
iteration # 8 ecut= 80.00 Ry beta=0.50
Davidson diagonalization with overlap
ethr = 1.77E-04, avg # of iterations = 1.0
total cpu time spent up to now is 18.6 secs
total energy = -291.71931148 Ry
Harris-Foulkes estimate = -291.73029680 Ry
estimated scf accuracy < 0.02306509 Ry
iteration # 9 ecut= 80.00 Ry beta=0.50
Davidson diagonalization with overlap
ethr = 6.41E-05, avg # of iterations = 2.0
total cpu time spent up to now is 20.0 secs
total energy = -291.72345349 Ry
Harris-Foulkes estimate = -291.72348962 Ry
estimated scf accuracy < 0.00012483 Ry
iteration # 10 ecut= 80.00 Ry beta=0.50
Davidson diagonalization with overlap
ethr = 3.47E-07, avg # of iterations = 2.2
total cpu time spent up to now is 21.3 secs
total energy = -291.72347187 Ry
Harris-Foulkes estimate = -291.72347289 Ry
estimated scf accuracy < 0.00002514 Ry
iteration # 11 ecut= 80.00 Ry beta=0.50
Davidson diagonalization with overlap
ethr = 6.98E-08, avg # of iterations = 2.0
total cpu time spent up to now is 22.6 secs
total energy = -291.72346053 Ry
Harris-Foulkes estimate = -291.72347586 Ry
estimated scf accuracy < 0.00002616 Ry
iteration # 12 ecut= 80.00 Ry beta=0.50
Davidson diagonalization with overlap
ethr = 6.98E-08, avg # of iterations = 2.0
total cpu time spent up to now is 24.1 secs
total energy = -291.72346780 Ry
Harris-Foulkes estimate = -291.72346905 Ry
estimated scf accuracy < 0.00000276 Ry
iteration # 13 ecut= 80.00 Ry beta=0.50
Davidson diagonalization with overlap
ethr = 7.67E-09, avg # of iterations = 2.0
total cpu time spent up to now is 26.0 secs
total energy = -291.72346832 Ry
Harris-Foulkes estimate = -291.72346833 Ry
estimated scf accuracy < 0.00000002 Ry
iteration # 14 ecut= 80.00 Ry beta=0.50
Davidson diagonalization with overlap
ethr = 4.53E-11, avg # of iterations = 2.0
total cpu time spent up to now is 27.4 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 4091 PWs) bands (ev):
-11.1660 -10.4576 1.4881 2.0852 2.0891 2.1159 2.3589 2.3625
3.4428 3.4447 3.9405 3.9436 4.3170 6.6075 6.6098 7.0032
7.3657 7.4393 7.4406 10.9641 15.1735 18.4982
k = 0.0000-0.2887-0.5000 ( 4146 PWs) bands (ev):
-10.5814 -10.3511 1.4798 1.5655 2.1080 2.2673 2.6777 2.6988
3.2743 3.4852 3.5334 3.5472 3.8242 4.2938 4.6491 4.9269
6.2140 6.3687 11.7418 13.4746 14.0763 14.6056
k = 0.0000-0.5774 0.0000 ( 4146 PWs) bands (ev):
-10.5826 -10.3502 1.4782 1.5681 2.1034 2.2693 2.6732 2.6986
3.2742 3.4903 3.5323 3.5473 3.8241 4.2951 4.6477 4.9297
6.2174 6.3713 11.7395 13.4750 14.0733 14.5962
k =-0.3209 0.0000 0.0000 ( 4084 PWs) bands (ev):
-10.8426 -10.7967 1.5762 1.6256 2.2067 2.2119 2.2497 2.2516
3.8392 3.8398 3.8931 3.8947 5.3210 5.3781 7.0675 7.0679
7.0781 7.0791 9.7570 9.7778 16.3174 16.3678
k =-0.3209-0.2887-0.5000 ( 4128 PWs) bands (ev):
-10.4721 -10.4271 1.0944 1.1151 2.4118 2.4229 2.4243 2.4707
3.7004 3.7134 3.7485 3.7758 3.9625 3.9684 5.7745 5.8094
6.1192 6.1280 12.0785 12.0826 14.5295 14.5462
k =-0.3209-0.5774 0.0000 ( 4128 PWs) bands (ev):
-10.4726 -10.4271 1.0952 1.1158 2.4142 2.4162 2.4238 2.4708
3.7049 3.7116 3.7485 3.7756 3.9627 3.9681 5.7799 5.8084
6.1209 6.1261 12.0790 12.0867 14.5235 14.5411
k = 0.0000 0.2887-0.5000 ( 4146 PWs) bands (ev):
-10.5826 -10.3501 1.4772 1.5670 2.1071 2.2675 2.6757 2.7013
3.2734 3.4867 3.5336 3.5449 3.8226 4.2942 4.6510 4.9287
6.2157 6.3713 11.7401 13.4782 14.0720 14.5938
k = 0.3209 0.2887-0.5000 ( 4128 PWs) bands (ev):
-10.4723 -10.4272 1.0946 1.1154 2.4135 2.4211 2.4260 2.4696
3.7007 3.7132 3.7470 3.7744 3.9632 3.9693 5.7766 5.8110
6.1181 6.1264 12.0825 12.0867 14.5227 14.5396
the Fermi energy is 7.4647 ev
! total energy = -291.72346833 Ry
Harris-Foulkes estimate = -291.72346833 Ry
estimated scf accuracy < 8.2E-10 Ry
The total energy is the sum of the following terms:
one-electron contribution = -128.87422635 Ry
hartree contribution = 98.76007137 Ry
xc contribution = -48.50705154 Ry
ewald contribution = -213.10415412 Ry
smearing contrib. (-TS) = 0.00189231 Ry
convergence has been achieved in 14 iterations
Writing output data file ZNO.save
init_run : 1.11s CPU 1.23s WALL ( 1 calls)
electrons : 21.73s CPU 25.96s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.37s CPU 0.41s WALL ( 1 calls)
potinit : 0.30s CPU 0.32s WALL ( 1 calls)
Called by electrons:
c_bands : 18.93s CPU 22.69s WALL ( 14 calls)
sum_band : 2.35s CPU 2.76s WALL ( 14 calls)
v_of_rho : 0.40s CPU 0.45s WALL ( 15 calls)
mix_rho : 0.05s CPU 0.06s WALL ( 14 calls)
Called by c_bands:
init_us_2 : 0.14s CPU 0.19s WALL ( 232 calls)
cegterg : 18.63s CPU 22.26s WALL ( 112 calls)
Called by sum_band:
Called by *egterg:
h_psi : 12.92s CPU 15.52s WALL ( 432 calls)
g_psi : 0.04s CPU 0.04s WALL ( 312 calls)
cdiaghg : 0.77s CPU 0.98s WALL ( 424 calls)
Called by h_psi:
h_psi:pot : 12.88s CPU 15.46s WALL ( 432 calls)
h_psi:calbec : 0.95s CPU 1.15s WALL ( 432 calls)
vloc_psi : 11.12s CPU 13.43s WALL ( 432 calls)
add_vuspsi : 0.81s CPU 0.89s WALL ( 432 calls)
General routines
calbec : 0.95s CPU 1.15s WALL ( 432 calls)
fft : 0.18s CPU 0.21s WALL ( 164 calls)
fftw : 12.55s CPU 15.09s WALL ( 17678 calls)
davcio : 0.00s CPU 0.00s WALL ( 8 calls)
Parallel routines
fft_scatter : 2.51s CPU 4.06s WALL ( 17842 calls)
PWSCF : 23.04s CPU 27.43s WALL
This run was terminated on: 16:55:59 7Dec2016
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
|
