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Program PWSCF v.6.0 (svn rev. 13188) starts on 6Dec2016 at 13:23:28
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
Message from routine read_cards :
DEPRECATED: no units specified in ATOMIC_POSITIONS card
Message from routine read_cards :
ATOMIC_POSITIONS: units set to alat
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 10 216 216 45
Max 31 31 11 218 218 46
Sum 121 121 43 869 869 181
bravais-lattice index = 2
lattice parameter (alat) = 7.5000 a.u.
unit-cell volume = 105.4688 (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 = 15.0000 Ry
charge density cutoff = 60.0000 Ry
convergence threshold = 1.0E-06
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
celldm(1)= 7.500000 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:
/home/pietro/espresso-svn/pseudo/Al.pz-vbc.UPF
MD5 check sum: 614279c88ff8d45c90147292d03ed420
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 26.98000 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= 60 Marzari-Vanderbilt smearing, width (Ry)= 0.0500
cart. coord. in units 2pi/alat
k( 1) = ( 0.0625000 0.0625000 0.0625000), wk = 0.0078125
k( 2) = ( 0.0625000 0.0625000 0.1875000), wk = 0.0234375
k( 3) = ( 0.0625000 0.0625000 0.3125000), wk = 0.0234375
k( 4) = ( 0.0625000 0.0625000 0.4375000), wk = 0.0234375
k( 5) = ( 0.0625000 0.0625000 0.5625000), wk = 0.0234375
k( 6) = ( 0.0625000 0.0625000 0.6875000), wk = 0.0234375
k( 7) = ( 0.0625000 0.0625000 0.8125000), wk = 0.0234375
k( 8) = ( 0.0625000 0.0625000 0.9375000), wk = 0.0234375
k( 9) = ( 0.0625000 0.1875000 0.1875000), wk = 0.0234375
k( 10) = ( 0.0625000 0.1875000 0.3125000), wk = 0.0468750
k( 11) = ( 0.0625000 0.1875000 0.4375000), wk = 0.0468750
k( 12) = ( 0.0625000 0.1875000 0.5625000), wk = 0.0468750
k( 13) = ( 0.0625000 0.1875000 0.6875000), wk = 0.0468750
k( 14) = ( 0.0625000 0.1875000 0.8125000), wk = 0.0468750
k( 15) = ( 0.0625000 0.1875000 0.9375000), wk = 0.0468750
k( 16) = ( 0.0625000 0.3125000 0.3125000), wk = 0.0234375
k( 17) = ( 0.0625000 0.3125000 0.4375000), wk = 0.0468750
k( 18) = ( 0.0625000 0.3125000 0.5625000), wk = 0.0468750
k( 19) = ( 0.0625000 0.3125000 0.6875000), wk = 0.0468750
k( 20) = ( 0.0625000 0.3125000 0.8125000), wk = 0.0468750
k( 21) = ( 0.0625000 0.3125000 0.9375000), wk = 0.0468750
k( 22) = ( 0.0625000 0.4375000 0.4375000), wk = 0.0234375
k( 23) = ( 0.0625000 0.4375000 0.5625000), wk = 0.0468750
k( 24) = ( 0.0625000 0.4375000 0.6875000), wk = 0.0468750
k( 25) = ( 0.0625000 0.4375000 0.8125000), wk = 0.0468750
k( 26) = ( 0.0625000 0.4375000 0.9375000), wk = 0.0468750
k( 27) = ( 0.0625000 0.5625000 0.5625000), wk = 0.0234375
k( 28) = ( 0.0625000 0.5625000 0.6875000), wk = 0.0468750
k( 29) = ( 0.0625000 0.5625000 0.8125000), wk = 0.0468750
k( 30) = ( 0.0625000 0.6875000 0.6875000), wk = 0.0234375
k( 31) = ( 0.0625000 0.6875000 0.8125000), wk = 0.0468750
k( 32) = ( 0.0625000 0.8125000 0.8125000), wk = 0.0234375
k( 33) = ( 0.1875000 0.1875000 0.1875000), wk = 0.0078125
k( 34) = ( 0.1875000 0.1875000 0.3125000), wk = 0.0234375
k( 35) = ( 0.1875000 0.1875000 0.4375000), wk = 0.0234375
k( 36) = ( 0.1875000 0.1875000 0.5625000), wk = 0.0234375
k( 37) = ( 0.1875000 0.1875000 0.6875000), wk = 0.0234375
k( 38) = ( 0.1875000 0.1875000 0.8125000), wk = 0.0234375
k( 39) = ( 0.1875000 0.3125000 0.3125000), wk = 0.0234375
k( 40) = ( 0.1875000 0.3125000 0.4375000), wk = 0.0468750
k( 41) = ( 0.1875000 0.3125000 0.5625000), wk = 0.0468750
k( 42) = ( 0.1875000 0.3125000 0.6875000), wk = 0.0468750
k( 43) = ( 0.1875000 0.3125000 0.8125000), wk = 0.0468750
k( 44) = ( 0.1875000 0.4375000 0.4375000), wk = 0.0234375
k( 45) = ( 0.1875000 0.4375000 0.5625000), wk = 0.0468750
k( 46) = ( 0.1875000 0.4375000 0.6875000), wk = 0.0468750
k( 47) = ( 0.1875000 0.4375000 0.8125000), wk = 0.0468750
k( 48) = ( 0.1875000 0.5625000 0.5625000), wk = 0.0234375
k( 49) = ( 0.1875000 0.5625000 0.6875000), wk = 0.0468750
k( 50) = ( 0.1875000 0.6875000 0.6875000), wk = 0.0234375
k( 51) = ( 0.3125000 0.3125000 0.3125000), wk = 0.0078125
k( 52) = ( 0.3125000 0.3125000 0.4375000), wk = 0.0234375
k( 53) = ( 0.3125000 0.3125000 0.5625000), wk = 0.0234375
k( 54) = ( 0.3125000 0.3125000 0.6875000), wk = 0.0234375
k( 55) = ( 0.3125000 0.4375000 0.4375000), wk = 0.0234375
k( 56) = ( 0.3125000 0.4375000 0.5625000), wk = 0.0468750
k( 57) = ( 0.3125000 0.4375000 0.6875000), wk = 0.0468750
k( 58) = ( 0.3125000 0.5625000 0.5625000), wk = 0.0234375
k( 59) = ( 0.4375000 0.4375000 0.4375000), wk = 0.0078125
k( 60) = ( 0.4375000 0.4375000 0.5625000), wk = 0.0234375
Dense grid: 869 G-vectors FFT dimensions: ( 15, 15, 15)
Estimated max dynamical RAM per process > 0.29Mb
Estimated total allocated dynamical RAM > 1.17Mb
Initial potential from superposition of free atoms
starting charge 2.99794, renormalised to 3.00000
Starting wfc are 4 randomized atomic wfcs + 2 random wfc
total cpu time spent up to now is 0.0 secs
per-process dynamical memory: 3.8 Mb
Self-consistent Calculation
iteration # 1 ecut= 15.00 Ry beta=0.70
CG style diagonalization
ethr = 1.00E-02, avg # of iterations = 5.1
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
CG style diagonalization
ethr = 1.98E-04, avg # of iterations = 3.0
total cpu time spent up to now is 0.3 secs
total energy = -4.18720653 Ry
Harris-Foulkes estimate = -4.18800905 Ry
estimated scf accuracy < 0.00587916 Ry
iteration # 2 ecut= 15.00 Ry beta=0.70
CG style diagonalization
ethr = 1.96E-04, avg # of iterations = 3.0
total cpu time spent up to now is 0.3 secs
total energy = -4.18725307 Ry
Harris-Foulkes estimate = -4.18728492 Ry
estimated scf accuracy < 0.00045349 Ry
iteration # 3 ecut= 15.00 Ry beta=0.70
CG style diagonalization
ethr = 1.51E-05, avg # of iterations = 3.1
total cpu time spent up to now is 0.4 secs
End of self-consistent calculation
k = 0.0625 0.0625 0.0625 ( 113 PWs) bands (ev):
-3.0799 19.3075 20.7686 20.7689 23.1348 23.1992
k = 0.0625 0.0625 0.1875 ( 111 PWs) bands (ev):
-2.7827 17.6258 19.1892 20.2775 22.4679 24.4756
k = 0.0625 0.0625 0.3125 ( 106 PWs) bands (ev):
-2.1902 16.0983 17.7532 18.9160 21.4298 21.8088
k = 0.0625 0.0625 0.4375 ( 103 PWs) bands (ev):
-1.3094 14.7950 16.5526 17.6159 18.3710 20.6642
k = 0.0625 0.0625 0.5625 ( 103 PWs) bands (ev):
-0.1500 13.7344 15.2343 15.5866 16.6092 19.8031
k = 0.0625 0.0625 0.6875 ( 105 PWs) bands (ev):
1.2791 12.3162 12.9846 14.8645 15.7970 19.0940
k = 0.0625 0.0625 0.8125 ( 105 PWs) bands (ev):
2.9581 9.6946 12.4277 14.3844 15.2583 18.6077
k = 0.0625 0.0625 0.9375 ( 103 PWs) bands (ev):
4.8009 7.3727 12.1586 14.1469 14.9892 18.3585
k = 0.0625 0.1875 0.1875 ( 108 PWs) bands (ev):
-2.4860 15.9029 18.1434 21.3065 23.3526 23.7854
k = 0.0625 0.1875 0.3125 ( 104 PWs) bands (ev):
-1.8951 14.3532 16.7499 20.7072 21.6903 23.3068
k = 0.0625 0.1875 0.4375 ( 103 PWs) bands (ev):
-1.0179 13.0416 15.5182 18.6011 19.5715 22.3335
k = 0.0625 0.1875 0.5625 ( 102 PWs) bands (ev):
0.1388 11.9819 14.4666 15.6002 18.5654 21.5052
k = 0.0625 0.1875 0.6875 ( 102 PWs) bands (ev):
1.5641 11.1704 12.5879 13.8689 17.7883 20.8345
k = 0.0625 0.1875 0.8125 ( 104 PWs) bands (ev):
3.2366 9.9113 10.7193 13.3151 17.2629 20.3725
k = 0.0625 0.1875 0.9375 ( 104 PWs) bands (ev):
5.0685 7.6399 10.4174 13.0518 17.0000 20.1366
k = 0.0625 0.3125 0.3125 ( 104 PWs) bands (ev):
-1.3100 12.7878 15.3547 21.4115 22.4624 23.4854
k = 0.0625 0.3125 0.4375 ( 101 PWs) bands (ev):
-0.4382 11.4704 14.1064 19.0233 21.9963 23.4256
k = 0.0625 0.3125 0.5625 ( 103 PWs) bands (ev):
0.7106 10.4079 13.0602 16.0835 21.1141 23.5050
k = 0.0625 0.3125 0.6875 ( 104 PWs) bands (ev):
2.1275 9.6064 12.1738 13.3549 20.3731 23.0371
k = 0.0625 0.3125 0.8125 ( 103 PWs) bands (ev):
3.7898 9.0569 10.4576 11.9430 19.8654 22.6355
k = 0.0625 0.3125 0.9375 ( 104 PWs) bands (ev):
5.6026 8.1189 8.8987 11.6128 19.6077 22.4242
k = 0.0625 0.4375 0.4375 ( 98 PWs) bands (ev):
0.4258 10.1489 12.8399 19.0291 21.0993 24.0195
k = 0.0625 0.4375 0.5625 ( 101 PWs) bands (ev):
1.5646 9.0859 11.7852 16.7673 21.3157 23.8774
k = 0.0625 0.4375 0.6875 ( 104 PWs) bands (ev):
2.9671 8.2848 10.9629 14.0393 22.3897 23.2847
k = 0.0625 0.4375 0.8125 ( 105 PWs) bands (ev):
4.6116 7.7492 10.3043 11.5745 22.6880 23.8332
k = 0.0625 0.4375 0.9375 ( 105 PWs) bands (ev):
6.3928 7.4658 8.9446 10.4209 22.4677 24.6834
k = 0.0625 0.5625 0.5625 ( 103 PWs) bands (ev):
2.6901 8.0223 10.7231 17.0674 19.0228 26.0922
k = 0.0625 0.5625 0.6875 ( 103 PWs) bands (ev):
4.0752 7.2232 9.9080 14.9931 19.5275 26.1784
k = 0.0625 0.5625 0.8125 ( 105 PWs) bands (ev):
5.6857 6.6994 9.3428 12.5059 20.9135 25.7093
k = 0.0625 0.6875 0.6875 ( 101 PWs) bands (ev):
5.4260 6.4363 9.0994 15.6024 17.3699 26.6313
k = 0.0625 0.6875 0.8125 ( 104 PWs) bands (ev):
5.8605 7.0396 8.5731 13.7265 18.1484 24.3655
k = 0.0625 0.8125 0.8125 ( 102 PWs) bands (ev):
5.3361 7.8453 8.7941 14.6307 16.1488 22.0437
k = 0.1875 0.1875 0.1875 ( 107 PWs) bands (ev):
-2.1901 14.2077 19.7037 19.7038 23.0943 24.4186
k = 0.1875 0.1875 0.3125 ( 103 PWs) bands (ev):
-1.6022 12.6561 18.2578 19.6998 21.8871 24.1380
k = 0.1875 0.1875 0.4375 ( 105 PWs) bands (ev):
-0.7295 11.3377 17.0420 18.5895 18.9494 24.1625
k = 0.1875 0.1875 0.5625 ( 104 PWs) bands (ev):
0.4235 10.2730 15.7513 16.0744 17.7755 23.3715
k = 0.1875 0.1875 0.6875 ( 105 PWs) bands (ev):
1.8454 9.4651 12.9088 15.3509 16.9731 22.7223
k = 0.1875 0.1875 0.8125 ( 104 PWs) bands (ev):
3.5133 8.8963 10.3142 14.8697 16.4257 22.2723
k = 0.1875 0.3125 0.3125 ( 102 PWs) bands (ev):
-1.0183 11.0928 17.3992 20.7072 21.7724 23.2802
k = 0.1875 0.3125 0.4375 ( 103 PWs) bands (ev):
-0.1506 9.7665 16.2018 19.2543 20.4577 23.5593
k = 0.1875 0.3125 0.5625 ( 106 PWs) bands (ev):
0.9941 8.6943 15.1663 16.3379 19.6300 24.4258
k = 0.1875 0.3125 0.6875 ( 103 PWs) bands (ev):
2.4085 7.8864 13.3829 14.5388 18.9090 24.8577
k = 0.1875 0.3125 0.8125 ( 104 PWs) bands (ev):
4.0637 7.3414 10.8134 13.9891 18.4047 24.5587
k = 0.1875 0.4375 0.4375 ( 101 PWs) bands (ev):
0.7106 8.4334 14.9984 19.2758 21.2447 22.2835
k = 0.1875 0.4375 0.5625 ( 103 PWs) bands (ev):
1.8458 7.3549 13.9711 17.0143 21.4660 22.2908
k = 0.1875 0.4375 0.6875 ( 101 PWs) bands (ev):
3.2459 6.5439 13.1252 14.3432 21.5714 22.7621
k = 0.1875 0.4375 0.8125 ( 103 PWs) bands (ev):
4.8731 6.0140 11.5321 12.8293 21.1471 24.1576
k = 0.1875 0.5625 0.5625 ( 103 PWs) bands (ev):
2.9682 6.2741 12.9433 17.3101 19.2578 24.3073
k = 0.1875 0.5625 0.6875 ( 103 PWs) bands (ev):
4.3400 5.4702 12.1435 15.2501 19.7669 24.5027
k = 0.1875 0.6875 0.6875 ( 101 PWs) bands (ev):
4.6026 5.7549 11.3580 15.8451 17.6334 26.7605
k = 0.3125 0.3125 0.3125 ( 98 PWs) bands (ev):
-0.4381 9.5215 19.2618 19.2618 22.2492 22.2491
k = 0.3125 0.3125 0.4375 ( 103 PWs) bands (ev):
0.4236 8.1830 18.0352 19.5085 19.7045 22.9999
k = 0.3125 0.3125 0.5625 ( 104 PWs) bands (ev):
1.5633 7.1005 16.7599 17.0580 18.8535 24.0151
k = 0.3125 0.3125 0.6875 ( 105 PWs) bands (ev):
2.9662 6.2849 13.9560 16.3264 18.1467 25.2901
k = 0.3125 0.4375 0.4375 ( 103 PWs) bands (ev):
1.2790 6.8355 17.4111 19.7704 20.7826 21.3533
k = 0.3125 0.4375 0.5625 ( 103 PWs) bands (ev):
2.4087 5.7457 16.4378 17.5059 20.7540 21.8474
k = 0.3125 0.4375 0.6875 ( 103 PWs) bands (ev):
3.7925 4.9319 14.6888 15.7812 20.2150 23.0303
k = 0.3125 0.5625 0.5625 ( 105 PWs) bands (ev):
3.5176 4.6554 15.4924 17.7989 19.6742 22.7885
k = 0.4375 0.4375 0.4375 ( 105 PWs) bands (ev):
2.1276 5.4734 19.5273 19.5273 20.5236 20.5236
k = 0.4375 0.4375 0.5625 ( 106 PWs) bands (ev):
3.2420 4.3786 18.1677 18.5362 20.0809 21.5262
the Fermi energy is 8.2612 ev
! total energy = -4.18725738 Ry
Harris-Foulkes estimate = -4.18725729 Ry
estimated scf accuracy < 0.00000040 Ry
The total energy is the sum of the following terms:
one-electron contribution = 2.93900536 Ry
hartree contribution = 0.00981355 Ry
xc contribution = -1.63461863 Ry
ewald contribution = -5.50183453 Ry
smearing contrib. (-TS) = 0.00037687 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Cartesian axes, Ry/au):
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
Total force = 0.000000 Total SCF correction = 0.000000
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= -17.52
-0.00011912 -0.00000000 -0.00000000 -17.52 -0.00 -0.00
-0.00000000 -0.00011912 0.00000000 -0.00 -17.52 0.00
-0.00000000 0.00000000 -0.00011912 -0.00 0.00 -17.52
Writing output data file al.save
init_run : 0.01s CPU 0.03s WALL ( 1 calls)
electrons : 0.29s CPU 0.36s WALL ( 1 calls)
forces : 0.00s CPU 0.00s WALL ( 1 calls)
stress : 0.01s CPU 0.01s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.01s CPU 0.02s WALL ( 1 calls)
potinit : 0.00s CPU 0.00s WALL ( 1 calls)
Called by electrons:
c_bands : 0.26s CPU 0.33s WALL ( 4 calls)
sum_band : 0.03s CPU 0.02s WALL ( 4 calls)
v_of_rho : 0.00s CPU 0.00s WALL ( 4 calls)
mix_rho : 0.00s CPU 0.00s WALL ( 4 calls)
Called by c_bands:
init_us_2 : 0.01s CPU 0.01s WALL ( 660 calls)
ccgdiagg : 0.24s CPU 0.29s WALL ( 240 calls)
wfcrot : 0.03s CPU 0.04s WALL ( 180 calls)
Called by sum_band:
Called by *cgdiagg:
h_psi : 0.16s CPU 0.21s WALL ( 4594 calls)
cdiaghg : 0.00s CPU 0.01s WALL ( 180 calls)
Called by h_psi:
h_psi:pot : 0.16s CPU 0.20s WALL ( 4594 calls)
h_psi:calbec : 0.02s CPU 0.03s WALL ( 4594 calls)
vloc_psi : 0.11s CPU 0.16s WALL ( 4594 calls)
add_vuspsi : 0.00s CPU 0.01s WALL ( 4594 calls)
h_1psi : 0.14s CPU 0.19s WALL ( 4414 calls)
General routines
calbec : 0.03s CPU 0.04s WALL ( 9308 calls)
fft : 0.00s CPU 0.00s WALL ( 22 calls)
fftw : 0.11s CPU 0.14s WALL ( 12428 calls)
davcio : 0.00s CPU 0.00s WALL ( 60 calls)
Parallel routines
fft_scatter : 0.04s CPU 0.05s WALL ( 12450 calls)
PWSCF : 0.50s CPU 0.58s WALL
This run was terminated on: 13:23:29 6Dec2016
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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