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Program PWSCF v.6.0 (svn rev. 13188) starts on 6Dec2016 at 13:23:30
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
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 76
Max 119 38 16 1684 312 77
Sum 475 151 61 6735 1243 307
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= 10
kinetic-energy cutoff = 25.0000 Ry
charge density cutoff = 300.0000 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)= 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)
48 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= 29 Marzari-Vanderbilt smearing, width (Ry)= 0.0200
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: 6735 G-vectors FFT dimensions: ( 27, 27, 27)
Smooth grid: 1243 G-vectors FFT dimensions: ( 15, 15, 15)
Estimated max dynamical RAM per process > 1.21Mb
Estimated total allocated dynamical RAM > 4.84Mb
Initial potential from superposition of free atoms
starting charge 10.99968, renormalised to 11.00000
Starting wfc are 6 randomized atomic wfcs + 4 random wfc
total cpu time spent up to now is 0.2 secs
per-process dynamical memory: 7.8 Mb
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta=0.70
CG style diagonalization
ethr = 1.00E-02, avg # of iterations = 4.8
total cpu time spent up to now is 0.4 secs
total energy = -87.74247932 Ry
Harris-Foulkes estimate = -87.90035306 Ry
estimated scf accuracy < 0.21431692 Ry
iteration # 2 ecut= 25.00 Ry beta=0.70
CG style diagonalization
ethr = 1.95E-03, avg # of iterations = 3.5
total cpu time spent up to now is 0.5 secs
total energy = -87.81308455 Ry
Harris-Foulkes estimate = -87.89046114 Ry
estimated scf accuracy < 0.15249158 Ry
iteration # 3 ecut= 25.00 Ry beta=0.70
CG style diagonalization
ethr = 1.39E-03, avg # of iterations = 3.0
total cpu time spent up to now is 0.6 secs
total energy = -87.84008045 Ry
Harris-Foulkes estimate = -87.84018077 Ry
estimated scf accuracy < 0.00019635 Ry
iteration # 4 ecut= 25.00 Ry beta=0.70
CG style diagonalization
c_bands: 1 eigenvalues not converged
ethr = 1.79E-06, avg # of iterations = 5.5
total cpu time spent up to now is 0.7 secs
total energy = -87.84035641 Ry
Harris-Foulkes estimate = -87.84038617 Ry
estimated scf accuracy < 0.00006398 Ry
iteration # 5 ecut= 25.00 Ry beta=0.70
CG style diagonalization
ethr = 5.82E-07, avg # of iterations = 3.0
total cpu time spent up to now is 0.8 secs
total energy = -87.84037021 Ry
Harris-Foulkes estimate = -87.84037016 Ry
estimated scf accuracy < 0.00000005 Ry
iteration # 6 ecut= 25.00 Ry beta=0.70
CG style diagonalization
ethr = 4.82E-10, avg # of iterations = 3.9
total cpu time spent up to now is 1.0 secs
total energy = -87.84037035 Ry
Harris-Foulkes estimate = -87.84037042 Ry
estimated scf accuracy < 0.00000017 Ry
iteration # 7 ecut= 25.00 Ry beta=0.70
CG style diagonalization
ethr = 4.82E-10, avg # of iterations = 3.4
total cpu time spent up to now is 1.1 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 169 PWs) bands (ev):
4.9903 11.2079 11.2079 11.2079 12.0973 12.0973 38.8597 41.0135
41.0135 41.0136
k =-0.1250 0.1250-0.1250 ( 165 PWs) bands (ev):
5.5711 11.0932 11.3097 11.3097 12.0669 12.0669 34.2721 39.2719
39.7091 39.7091
k =-0.2500 0.2500-0.2500 ( 156 PWs) bands (ev):
7.1557 10.9586 11.3780 11.3780 12.1895 12.1895 27.5291 38.3743
38.3743 38.4657
k =-0.3750 0.3750-0.3750 ( 159 PWs) bands (ev):
8.7609 11.2482 11.2482 11.7747 12.5380 12.5380 21.8063 37.4532
37.7377 37.7377
k = 0.5000-0.5000 0.5000 ( 156 PWs) bands (ev):
9.1170 11.1734 11.1734 12.7128 12.7128 13.4642 18.6450 37.0206
37.6117 37.6118
k = 0.0000 0.2500 0.0000 ( 165 PWs) bands (ev):
5.7621 10.9791 11.4011 11.4011 11.8965 12.1832 36.7464 36.7464
36.7676 38.6742
k =-0.1250 0.3750-0.1250 ( 160 PWs) bands (ev):
7.0146 10.7555 11.4384 11.5593 11.9800 12.3153 30.0792 34.8365
36.4462 38.9421
k =-0.2500 0.5000-0.2500 ( 158 PWs) bands (ev):
8.7305 10.8328 11.1874 11.4957 12.6006 12.8120 23.9444 34.0869
34.9384 36.6378
k = 0.6250-0.3750 0.6250 ( 163 PWs) bands (ev):
9.3877 10.9696 11.3766 11.6253 12.7249 14.6420 19.3239 32.8144
34.6298 36.4064
k = 0.5000-0.2500 0.5000 ( 161 PWs) bands (ev):
9.3157 11.0431 11.3758 11.4871 12.4916 14.0580 20.5857 31.5897
36.5325 37.3113
k = 0.3750-0.1250 0.3750 ( 159 PWs) bands (ev):
8.2144 10.8131 11.2623 11.5139 12.0383 12.8290 25.8879 31.4958
39.3197 39.7096
k = 0.2500 0.0000 0.2500 ( 160 PWs) bands (ev):
6.4957 10.9048 11.3983 11.4804 11.8764 12.2857 32.0423 32.7831
41.5266 42.4820
k = 0.0000 0.5000 0.0000 ( 165 PWs) bands (ev):
7.7949 10.4410 11.6387 11.9263 11.9263 12.3923 32.3402 32.3402
33.7606 34.5456
k =-0.1250 0.6250-0.1250 ( 162 PWs) bands (ev):
9.0249 10.2403 11.4561 12.0262 12.6291 12.9910 26.9793 30.3544
31.0989 35.0378
k = 0.7500-0.2500 0.7500 ( 158 PWs) bands (ev):
9.7715 10.3342 11.2704 11.9014 12.7566 15.5328 21.6021 27.6759
31.3024 35.1337
k = 0.6250-0.1250 0.6250 ( 162 PWs) bands (ev):
10.0233 10.5317 11.0742 11.7967 12.5137 16.7767 20.0947 26.0432
32.9720 35.8425
k = 0.5000 0.0000 0.5000 ( 164 PWs) bands (ev):
9.6291 10.6833 10.9006 11.7496 12.0992 14.2092 24.5979 26.0261
35.8996 37.3882
k = 0.0000 0.7500 0.0000 ( 162 PWs) bands (ev):
9.2095 9.9226 12.5607 12.5607 12.6045 13.2888 26.4718 29.3002
29.3002 33.3084
k = 0.8750-0.1250 0.8750 ( 164 PWs) bands (ev):
9.4548 9.8771 12.2083 12.4769 12.8018 15.9146 23.7235 25.2529
29.0135 34.1896
k = 0.7500 0.0000 0.7500 ( 168 PWs) bands (ev):
9.8660 10.1145 11.5136 12.2447 12.6563 19.0073 20.5159 22.9147
30.3249 34.7840
k = 0.0000-1.0000 0.0000 ( 150 PWs) bands (ev):
9.2633 9.7137 12.6931 12.8676 12.8676 16.0646 22.1106 28.1800
28.1800 32.9240
k =-0.2500 0.5000 0.0000 ( 156 PWs) bands (ev):
8.3847 10.5308 11.2087 11.9355 11.9884 12.8668 28.3796 29.1682
34.7033 39.7255
k = 0.6250-0.3750 0.8750 ( 161 PWs) bands (ev):
9.6556 10.6105 10.9314 11.8059 12.4659 14.3827 22.9168 28.5923
31.6514 39.6662
k = 0.5000-0.2500 0.7500 ( 164 PWs) bands (ev):
9.8947 10.5934 11.1652 11.6938 12.6541 16.6922 19.1441 29.3155
29.7919 39.3673
k = 0.7500-0.2500 1.0000 ( 166 PWs) bands (ev):
9.6182 10.1206 11.4221 12.3990 12.5568 14.7922 25.8715 26.6516
27.2673 37.8997
k = 0.6250-0.1250 0.8750 ( 161 PWs) bands (ev):
9.9980 10.2706 11.1299 12.1308 12.7400 18.0190 21.2268 24.7952
27.1028 39.0192
k = 0.5000 0.0000 0.7500 ( 158 PWs) bands (ev):
10.2772 10.4614 10.7070 12.0096 12.5609 17.1279 21.9663 24.2081
28.8753 40.2134
k =-0.2500-1.0000 0.0000 ( 164 PWs) bands (ev):
9.5981 9.9508 11.8902 12.4294 12.8678 17.7243 22.3926 24.9303
26.0248 37.2959
k =-0.5000-1.0000 0.0000 ( 156 PWs) bands (ev):
10.0338 10.6836 10.6836 12.0640 12.8682 20.9526 20.9526 23.1344
24.0554 44.6539
the Fermi energy is 14.5033 ev
! total energy = -87.84037038 Ry
Harris-Foulkes estimate = -87.84037038 Ry
estimated scf accuracy < 1.6E-10 Ry
The total energy is the sum of the following terms:
one-electron contribution = -10.24685677 Ry
hartree contribution = 18.89611276 Ry
xc contribution = -14.05726646 Ry
ewald contribution = -82.43214130 Ry
smearing contrib. (-TS) = -0.00021861 Ry
convergence has been achieved in 7 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= -10.60
-0.00007203 -0.00000000 -0.00000000 -10.60 -0.00 -0.00
-0.00000000 -0.00007203 0.00000000 -0.00 -10.60 0.00
-0.00000000 0.00000000 -0.00007203 -0.00 0.00 -10.60
Writing output data file cu.save
init_run : 0.15s CPU 0.20s WALL ( 1 calls)
electrons : 0.69s CPU 0.82s WALL ( 1 calls)
forces : 0.02s CPU 0.02s WALL ( 1 calls)
stress : 0.06s CPU 0.07s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.02s CPU 0.02s WALL ( 1 calls)
potinit : 0.00s CPU 0.00s WALL ( 1 calls)
Called by electrons:
c_bands : 0.54s CPU 0.66s WALL ( 7 calls)
sum_band : 0.09s CPU 0.10s WALL ( 7 calls)
v_of_rho : 0.00s CPU 0.01s WALL ( 8 calls)
newd : 0.04s CPU 0.05s WALL ( 8 calls)
mix_rho : 0.00s CPU 0.00s WALL ( 7 calls)
Called by c_bands:
init_us_2 : 0.01s CPU 0.01s WALL ( 493 calls)
ccgdiagg : 0.46s CPU 0.55s WALL ( 203 calls)
wfcrot : 0.08s CPU 0.11s WALL ( 203 calls)
Called by sum_band:
sum_band:bec : 0.00s CPU 0.00s WALL ( 203 calls)
addusdens : 0.05s CPU 0.05s WALL ( 7 calls)
Called by *cgdiagg:
h_psi : 0.29s CPU 0.38s WALL ( 6322 calls)
s_psi : 0.05s CPU 0.05s WALL ( 12441 calls)
cdiaghg : 0.00s CPU 0.01s WALL ( 203 calls)
Called by h_psi:
h_psi:pot : 0.27s CPU 0.37s WALL ( 6322 calls)
h_psi:calbec : 0.05s CPU 0.05s WALL ( 6322 calls)
vloc_psi : 0.19s CPU 0.27s WALL ( 6322 calls)
add_vuspsi : 0.02s CPU 0.03s WALL ( 6322 calls)
h_1psi : 0.29s CPU 0.35s WALL ( 6119 calls)
General routines
calbec : 0.07s CPU 0.09s WALL ( 12789 calls)
fft : 0.02s CPU 0.02s WALL ( 73 calls)
ffts : 0.00s CPU 0.00s WALL ( 15 calls)
fftw : 0.16s CPU 0.23s WALL ( 18328 calls)
interpolate : 0.00s CPU 0.00s WALL ( 15 calls)
davcio : 0.00s CPU 0.00s WALL ( 29 calls)
Parallel routines
fft_scatter : 0.06s CPU 0.09s WALL ( 18416 calls)
PWSCF : 1.06s CPU 1.25s WALL
This run was terminated on: 13:23:31 6Dec2016
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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