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Program PWSCF v.6.0 (svn rev. 13188) starts on 6Dec2016 at 15: 9:14
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
Atomic positions and unit cell read from directory:
/home/pietro/espresso-svn/tempdir/cu.save/
file Cu.pz-d-rrkjus.UPF: wavefunction(s) 3D renormalized
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 118 37 15 1683 309 82
Max 119 38 16 1684 312 83
Sum 475 151 61 6735 1243 331
bravais-lattice index = 2
lattice parameter (alat) = 6.7300 a.u.
unit-cell volume = 76.2053 (a.u.)^3
number of atoms/cell = 1
number of atomic types = 1
number of electrons = 11.00
number of Kohn-Sham states= 8
kinetic-energy cutoff = 25.0000 Ry
charge density cutoff = 300.0000 Ry
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
Noncollinear calculation without spin-orbit
celldm(1)= 6.730000 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:
/home/pietro/espresso-svn/pseudo/Cu.pz-d-rrkjus.UPF
MD5 check sum: fd38ae683e239c95a66f426e1f8e5fc7
Pseudo is Ultrasoft, Zval = 11.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 899 points, 3 beta functions with:
l(1) = 2
l(2) = 2
l(3) = 1
Q(r) pseudized with 0 coefficients
atomic species valence mass pseudopotential
Cu 11.00 63.55000 Cu( 1.00)
16 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= 28
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0357143
k( 2) = ( 0.0000000 0.0000000 0.1000000), wk = 0.0357143
k( 3) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0357143
k( 4) = ( 0.0000000 0.0000000 0.3000000), wk = 0.0357143
k( 5) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0357143
k( 6) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0357143
k( 7) = ( 0.0000000 0.0000000 0.6000000), wk = 0.0357143
k( 8) = ( 0.0000000 0.0000000 0.7000000), wk = 0.0357143
k( 9) = ( 0.0000000 0.0000000 0.8000000), wk = 0.0357143
k( 10) = ( 0.0000000 0.0000000 0.9000000), wk = 0.0357143
k( 11) = ( 0.0000000 0.0000000 1.0000000), wk = 0.0357143
k( 12) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0357143
k( 13) = ( 0.0000000 0.1000000 0.1000000), wk = 0.0357143
k( 14) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0357143
k( 15) = ( 0.0000000 0.3000000 0.3000000), wk = 0.0357143
k( 16) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0357143
k( 17) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0357143
k( 18) = ( 0.0000000 0.6000000 0.6000000), wk = 0.0357143
k( 19) = ( 0.0000000 0.7000000 0.7000000), wk = 0.0357143
k( 20) = ( 0.0000000 0.8000000 0.8000000), wk = 0.0357143
k( 21) = ( 0.0000000 0.9000000 0.9000000), wk = 0.0357143
k( 22) = ( 0.0000000 1.0000000 1.0000000), wk = 0.0357143
k( 23) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0357143
k( 24) = ( 0.1000000 0.1000000 0.1000000), wk = 0.0357143
k( 25) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0357143
k( 26) = ( 0.3000000 0.3000000 0.3000000), wk = 0.0357143
k( 27) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0357143
k( 28) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0357143
Dense grid: 6735 G-vectors FFT dimensions: ( 27, 27, 27)
Smooth grid: 1243 G-vectors FFT dimensions: ( 15, 15, 15)
Estimated max dynamical RAM per process > 1.37Mb
Estimated total allocated dynamical RAM > 5.47Mb
Generating pointlists ...
new r_m : 0.2917 (alat units) 1.9630 (a.u.) for type 1
The potential is recalculated from file :
/home/pietro/espresso-svn/tempdir/cu.save/charge-density.dat
Starting wfc are 12 randomized atomic wfcs
Band Structure Calculation
Davidson diagonalization with overlap
ethr = 9.09E-09, avg # of iterations = 10.6
total cpu time spent up to now is 1.0 secs
End of band structure calculation
k = 0.0000 0.0000 0.0000 ( 169 PWs) bands (ev):
4.9902 4.9904 11.2074 11.2074 11.2074 11.2074 11.2074 11.2074
k = 0.0000 0.0000 0.1000 ( 169 PWs) bands (ev):
5.1158 5.1160 11.1689 11.1690 11.2388 11.2388 11.2389 11.2389
k = 0.0000 0.0000 0.2000 ( 165 PWs) bands (ev):
5.4879 5.4881 11.0578 11.0579 11.3319 11.3319 11.3320 11.3320
k = 0.0000 0.0000 0.3000 ( 161 PWs) bands (ev):
6.0905 6.0907 10.8865 10.8866 11.4832 11.4832 11.4833 11.4833
k = 0.0000 0.0000 0.4000 ( 161 PWs) bands (ev):
6.8874 6.8876 10.6733 10.6733 11.6823 11.6824 11.6851 11.6851
k = 0.0000 0.0000 0.5000 ( 165 PWs) bands (ev):
7.7947 7.7949 10.4405 10.4406 11.6382 11.6383 11.9257 11.9258
k = 0.0000 0.0000 0.6000 ( 161 PWs) bands (ev):
8.6211 8.6212 10.2116 10.2116 11.8884 11.8885 12.1871 12.1872
k = 0.0000 0.0000 0.7000 ( 162 PWs) bands (ev):
9.1055 9.1057 10.0082 10.0083 12.4435 12.4435 12.4435 12.4435
k = 0.0000 0.0000 0.8000 ( 162 PWs) bands (ev):
9.2551 9.2552 9.8489 9.8490 12.6346 12.6347 12.6634 12.6634
k = 0.0000 0.0000 0.9000 ( 162 PWs) bands (ev):
9.2685 9.2686 9.7476 9.7477 12.6776 12.6777 12.8134 12.8134
k = 0.0000 0.0000 1.0000 ( 150 PWs) bands (ev):
9.2628 9.2630 9.7132 9.7133 12.6925 12.6926 12.8670 12.8670
k = 0.0000 0.0000 0.0000 ( 169 PWs) bands (ev):
4.9902 4.9904 11.2074 11.2074 11.2074 11.2074 11.2074 11.2074
k = 0.0000 0.1000 0.1000 ( 169 PWs) bands (ev):
5.2405 5.2407 11.1483 11.1484 11.2535 11.2536 11.2656 11.2657
k = 0.0000 0.2000 0.2000 ( 163 PWs) bands (ev):
5.9706 5.9708 10.9962 10.9962 11.3765 11.3766 11.3860 11.3860
k = 0.0000 0.3000 0.3000 ( 160 PWs) bands (ev):
7.1063 7.1065 10.8151 10.8151 11.3727 11.3727 11.5882 11.5883
k = 0.0000 0.4000 0.4000 ( 154 PWs) bands (ev):
8.4626 8.4628 10.6861 10.6862 11.1956 11.1957 11.7342 11.7342
k = 0.0000 0.5000 0.5000 ( 164 PWs) bands (ev):
9.6289 9.6290 10.6828 10.6829 10.9001 10.9002 11.7490 11.7491
k = 0.0000 0.6000 0.6000 ( 166 PWs) bands (ev):
10.1559 10.1560 10.5434 10.5435 10.8604 10.8605 11.8795 11.8795
k = 0.0000 0.7000 0.7000 ( 170 PWs) bands (ev):
10.0454 10.0455 10.2398 10.2399 11.2448 11.2449 12.1087 12.1088
k = 0.0000 0.8000 0.8000 ( 170 PWs) bands (ev):
9.6802 9.6803 9.9874 9.9875 11.8237 11.8238 12.3799 12.3800
k = 0.0000 0.9000 0.9000 ( 162 PWs) bands (ev):
9.3784 9.3785 9.7866 9.7867 12.4938 12.4938 12.6046 12.6046
k = 0.0000 1.0000 1.0000 ( 150 PWs) bands (ev):
9.2628 9.2630 9.7132 9.7133 12.6925 12.6926 12.8670 12.8670
k = 0.0000 0.0000 0.0000 ( 169 PWs) bands (ev):
4.9902 4.9904 11.2074 11.2074 11.2074 11.2074 11.2074 11.2074
k = 0.1000 0.1000 0.1000 ( 168 PWs) bands (ev):
5.3642 5.3644 11.1303 11.1303 11.2774 11.2774 11.2774 11.2774
k = 0.2000 0.2000 0.2000 ( 159 PWs) bands (ev):
6.4306 6.4309 10.9797 10.9798 11.3818 11.3818 11.3819 11.3819
k = 0.3000 0.3000 0.3000 ( 153 PWs) bands (ev):
7.9093 7.9094 11.0709 11.0710 11.3342 11.3342 11.3343 11.3343
k = 0.4000 0.4000 0.4000 ( 162 PWs) bands (ev):
8.9152 8.9153 11.2223 11.2223 11.2224 11.2224 12.1730 12.1732
k = 0.5000 0.5000 0.5000 ( 156 PWs) bands (ev):
9.1166 9.1167 11.1728 11.1728 11.1729 11.1729 12.7122 12.7122
Writing output data file cu.save
init_run : 0.16s CPU 0.19s WALL ( 1 calls)
electrons : 0.35s CPU 0.46s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.00s CPU 0.00s WALL ( 1 calls)
potinit : 0.01s CPU 0.01s WALL ( 1 calls)
Called by electrons:
c_bands : 0.35s CPU 0.46s WALL ( 1 calls)
v_of_rho : 0.00s CPU 0.00s WALL ( 1 calls)
newd : 0.01s CPU 0.01s WALL ( 1 calls)
Called by c_bands:
init_us_2 : 0.00s CPU 0.00s WALL ( 28 calls)
cegterg : 0.31s CPU 0.41s WALL ( 30 calls)
Called by sum_band:
Called by *egterg:
h_psi : 0.20s CPU 0.24s WALL ( 355 calls)
s_psi : 0.00s CPU 0.01s WALL ( 355 calls)
g_psi : 0.00s CPU 0.00s WALL ( 297 calls)
cdiaghg : 0.06s CPU 0.08s WALL ( 325 calls)
Called by h_psi:
h_psi:pot : 0.20s CPU 0.24s WALL ( 355 calls)
h_psi:calbec : 0.03s CPU 0.04s WALL ( 355 calls)
vloc_psi : 0.16s CPU 0.19s WALL ( 355 calls)
add_vuspsi : 0.00s CPU 0.01s WALL ( 355 calls)
General routines
calbec : 0.03s CPU 0.04s WALL ( 355 calls)
fft : 0.01s CPU 0.01s WALL ( 14 calls)
ffts : 0.00s CPU 0.00s WALL ( 4 calls)
fftw : 0.12s CPU 0.13s WALL ( 9408 calls)
interpolate : 0.00s CPU 0.00s WALL ( 4 calls)
davcio : 0.00s CPU 0.00s WALL ( 28 calls)
Parallel routines
fft_scatter : 0.07s CPU 0.07s WALL ( 9426 calls)
PWSCF : 0.97s CPU 1.15s WALL
This run was terminated on: 15: 9:15 6Dec2016
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
|
