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Program PWSCF v.6.0 (svn rev. 13188M) starts on 7Dec2016 at 10:43: 7
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-08
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= 29 Marzari-Vanderbilt smearing, width (Ry)= 0.0500
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039062
k( 2) = ( -0.1250000 0.1250000 -0.1250000), wk = 0.0312500
k( 3) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0312500
k( 4) = ( -0.3750000 0.3750000 -0.3750000), wk = 0.0312500
k( 5) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0156250
k( 6) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0234375
k( 7) = ( -0.1250000 0.3750000 -0.1250000), wk = 0.0937500
k( 8) = ( -0.2500000 0.5000000 -0.2500000), wk = 0.0937500
k( 9) = ( 0.6250000 -0.3750000 0.6250000), wk = 0.0937500
k( 10) = ( 0.5000000 -0.2500000 0.5000000), wk = 0.0937500
k( 11) = ( 0.3750000 -0.1250000 0.3750000), wk = 0.0937500
k( 12) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0468750
k( 13) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0234375
k( 14) = ( -0.1250000 0.6250000 -0.1250000), wk = 0.0937500
k( 15) = ( 0.7500000 -0.2500000 0.7500000), wk = 0.0937500
k( 16) = ( 0.6250000 -0.1250000 0.6250000), wk = 0.0937500
k( 17) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0468750
k( 18) = ( 0.0000000 0.7500000 0.0000000), wk = 0.0234375
k( 19) = ( 0.8750000 -0.1250000 0.8750000), wk = 0.0937500
k( 20) = ( 0.7500000 0.0000000 0.7500000), wk = 0.0468750
k( 21) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.0117188
k( 22) = ( -0.2500000 0.5000000 0.0000000), wk = 0.0937500
k( 23) = ( 0.6250000 -0.3750000 0.8750000), wk = 0.1875000
k( 24) = ( 0.5000000 -0.2500000 0.7500000), wk = 0.0937500
k( 25) = ( 0.7500000 -0.2500000 1.0000000), wk = 0.0937500
k( 26) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.1875000
k( 27) = ( 0.5000000 0.0000000 0.7500000), wk = 0.0937500
k( 28) = ( -0.2500000 -1.0000000 0.0000000), wk = 0.0468750
k( 29) = ( -0.5000000 -1.0000000 0.0000000), wk = 0.0234375
Dense grid: 869 G-vectors FFT dimensions: ( 15, 15, 15)
Estimated max dynamical RAM per process > 0.25Mb
Estimated total allocated dynamical RAM > 0.98Mb
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: 3.7 Mb
Self-consistent Calculation
iteration # 1 ecut= 15.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 4.3
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 1.97E-04, avg # of iterations = 1.3
total cpu time spent up to now is 0.1 secs
total energy = -4.18634647 Ry
Harris-Foulkes estimate = -4.18713715 Ry
estimated scf accuracy < 0.00591318 Ry
iteration # 2 ecut= 15.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.97E-04, avg # of iterations = 1.0
total cpu time spent up to now is 0.1 secs
total energy = -4.18634182 Ry
Harris-Foulkes estimate = -4.18637059 Ry
estimated scf accuracy < 0.00046095 Ry
iteration # 3 ecut= 15.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.54E-05, avg # of iterations = 1.6
total cpu time spent up to now is 0.2 secs
total energy = -4.18634463 Ry
Harris-Foulkes estimate = -4.18634455 Ry
estimated scf accuracy < 0.00000029 Ry
iteration # 4 ecut= 15.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.76E-09, avg # of iterations = 1.7
total cpu time spent up to now is 0.2 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
-3.1904 21.1791 21.1791 22.5559 22.5559 22.5559
k =-0.1250 0.1250-0.1250 ( 107 PWs) bands (ev):
-2.7432 16.7424 20.1788 20.1788 23.2674 24.1714
k =-0.2500 0.2500-0.2500 ( 104 PWs) bands (ev):
-1.4192 11.7921 19.3971 19.3971 22.9598 23.3426
k =-0.3750 0.3750-0.3750 ( 99 PWs) bands (ev):
0.7472 7.4148 19.3063 19.3063 21.3010 21.3010
k = 0.5000-0.5000 0.5000 ( 108 PWs) bands (ev):
3.5959 3.8201 19.8996 19.8996 19.9676 19.9676
k = 0.0000 0.2500 0.0000 ( 109 PWs) bands (ev):
-2.5963 18.3809 18.3809 18.5807 21.4898 23.2598
k =-0.1250 0.3750-0.1250 ( 105 PWs) bands (ev):
-1.5646 13.6745 17.3092 18.8466 20.1249 22.7024
k =-0.2500 0.5000-0.2500 ( 100 PWs) bands (ev):
0.3184 9.1428 16.9626 17.6720 18.7359 24.8907
k = 0.6250-0.3750 0.6250 ( 103 PWs) bands (ev):
3.0030 5.2356 16.0319 17.3393 19.1716 23.3119
k = 0.5000-0.2500 0.5000 ( 103 PWs) bands (ev):
2.0232 6.4566 15.1468 18.4483 20.3702 22.4444
k = 0.3750-0.1250 0.3750 ( 100 PWs) bands (ev):
-0.4008 10.5631 15.0570 20.2786 22.2917 22.3016
k = 0.2500 0.0000 0.2500 ( 109 PWs) bands (ev):
-2.0060 14.8067 16.1745 22.3350 22.5310 23.9984
k = 0.0000 0.5000 0.0000 ( 101 PWs) bands (ev):
-0.8352 15.7883 15.9791 15.9791 16.6948 19.6305
k =-0.1250 0.6250-0.1250 ( 102 PWs) bands (ev):
0.7484 11.5552 13.9820 15.3797 16.8431 20.9945
k = 0.7500-0.2500 0.7500 ( 104 PWs) bands (ev):
3.1397 7.5222 12.0332 15.5077 17.2170 24.6967
k = 0.6250-0.1250 0.6250 ( 101 PWs) bands (ev):
4.1106 6.2837 10.9030 16.3666 18.2368 26.3744
k = 0.5000 0.0000 0.5000 ( 97 PWs) bands (ev):
1.4601 9.5229 11.1704 17.9584 19.9899 25.7819
k = 0.0000 0.7500 0.0000 ( 104 PWs) bands (ev):
2.0191 10.9279 14.0595 14.5356 14.5356 18.2073
k = 0.8750-0.1250 0.8750 ( 104 PWs) bands (ev):
4.0824 8.6645 10.5465 14.4188 15.7415 20.0602
k = 0.7500 0.0000 0.7500 ( 102 PWs) bands (ev):
6.3730 6.8679 7.9529 15.0260 16.6758 24.2856
k = 0.0000-1.0000 0.0000 ( 108 PWs) bands (ev):
5.3322 6.6439 13.4761 14.0562 14.0562 17.6954
k =-0.2500 0.5000 0.0000 ( 104 PWs) bands (ev):
-0.2570 12.1642 13.7101 17.2559 20.6545 22.4777
k = 0.6250-0.3750 0.8750 ( 103 PWs) bands (ev):
1.8823 8.4268 12.9754 15.1041 21.3116 23.4585
k = 0.5000-0.2500 0.7500 ( 102 PWs) bands (ev):
4.6529 4.9627 13.3015 13.9658 21.8092 22.3648
k = 0.7500-0.2500 1.0000 ( 102 PWs) bands (ev):
2.5826 10.5748 11.2912 12.4298 19.1119 21.2514
k = 0.6250-0.1250 0.8750 ( 104 PWs) bands (ev):
5.1677 7.3413 9.7861 12.0722 20.3586 24.5660
k = 0.5000 0.0000 0.7500 ( 108 PWs) bands (ev):
4.2439 7.9411 9.5098 13.1695 21.6037 24.9642
k =-0.2500-1.0000 0.0000 ( 104 PWs) bands (ev):
5.8512 7.2030 10.0444 11.7573 18.5864 20.8033
k =-0.5000-1.0000 0.0000 ( 108 PWs) bands (ev):
7.4162 7.4162 8.3730 9.6362 24.4638 24.4639
the Fermi energy is 8.1777 ev
! total energy = -4.18634465 Ry
Harris-Foulkes estimate = -4.18634465 Ry
estimated scf accuracy < 3.6E-09 Ry
The total energy is the sum of the following terms:
one-electron contribution = 2.93961047 Ry
hartree contribution = 0.01002924 Ry
xc contribution = -1.63479862 Ry
ewald contribution = -5.50183453 Ry
smearing contrib. (-TS) = 0.00064879 Ry
convergence has been achieved in 4 iterations
Writing output data file aluminum.save
init_run : 0.01s CPU 0.01s WALL ( 1 calls)
electrons : 0.14s CPU 0.15s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.00s CPU 0.01s WALL ( 1 calls)
potinit : 0.00s CPU 0.00s WALL ( 1 calls)
Called by electrons:
c_bands : 0.11s CPU 0.13s WALL ( 5 calls)
sum_band : 0.02s CPU 0.02s WALL ( 5 calls)
v_of_rho : 0.00s CPU 0.00s WALL ( 5 calls)
mix_rho : 0.00s CPU 0.00s WALL ( 5 calls)
Called by c_bands:
init_us_2 : 0.00s CPU 0.00s WALL ( 319 calls)
cegterg : 0.11s CPU 0.12s WALL ( 145 calls)
Called by sum_band:
Called by *egterg:
h_psi : 0.07s CPU 0.07s WALL ( 461 calls)
g_psi : 0.00s CPU 0.00s WALL ( 287 calls)
cdiaghg : 0.04s CPU 0.04s WALL ( 403 calls)
Called by h_psi:
h_psi:pot : 0.07s CPU 0.07s WALL ( 461 calls)
h_psi:calbec : 0.00s CPU 0.00s WALL ( 461 calls)
vloc_psi : 0.07s CPU 0.06s WALL ( 461 calls)
add_vuspsi : 0.00s CPU 0.00s WALL ( 461 calls)
General routines
calbec : 0.00s CPU 0.00s WALL ( 461 calls)
fft : 0.00s CPU 0.00s WALL ( 21 calls)
fftw : 0.08s CPU 0.06s WALL ( 5496 calls)
davcio : 0.00s CPU 0.00s WALL ( 29 calls)
Parallel routines
fft_scatter : 0.04s CPU 0.02s WALL ( 5517 calls)
PWSCF : 0.26s CPU 0.28s WALL
This run was terminated on: 10:43: 7 7Dec2016
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
|
