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Program PWSCF v.5.2.0 (svn rev. 11610M) starts on 20Aug2015 at 16:32:28
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 1 processors
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
G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 577 577 185 10443 10443 1863
bravais-lattice index = 1
lattice parameter (alat) = 6.7403 a.u.
unit-cell volume = 306.2169 (a.u.)^3
number of atoms/cell = 8
number of atomic types = 2
number of electrons = 32.00
number of Kohn-Sham states= 16
kinetic-energy cutoff = 40.0000 Ry
charge density cutoff = 160.0000 Ry
convergence threshold = 1.0E-06
mixing beta = 0.3000
number of iterations used = 8 plain mixing
Exchange-correlation = SLA PW PBX PBC ( 1 4 3 4 0 0)
celldm(1)= 6.740256 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) = ( 1.000000 0.000000 0.000000 )
a(2) = ( 0.000000 1.000000 0.000000 )
a(3) = ( 0.000000 0.000000 1.000000 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 0.000000 0.000000 )
b(2) = ( 0.000000 1.000000 0.000000 )
b(3) = ( 0.000000 0.000000 1.000000 )
PseudoPot. # 1 for C read from file:
/Users/calandra/Pw/SVN_9_7_2015/espresso/XSpectra/examples/pseudo/Ch_PBE_TM_2pj.UPF
MD5 check sum: ef0cb3dee31bd9e4ba2a832a2c716264
Pseudo is Norm-conserving, Zval = 5.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 1073 points, 1 beta functions with:
l(1) = 0
PseudoPot. # 2 for C read from file:
/Users/calandra/Pw/SVN_9_7_2015/espresso/XSpectra/examples/pseudo/C_PBE_TM_2pj.UPF
MD5 check sum: e8858615eb0a4b79f05373b4879fdf67
Pseudo is Norm-conserving, Zval = 4.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 1073 points, 1 beta functions with:
l(1) = 0
atomic species valence mass pseudopotential
C_h 5.00 12.00000 C ( 1.00)
C 4.00 12.00000 C ( 1.00)
24 Sym. Ops. (no inversion) found
Cartesian axes
site n. atom positions (alat units)
1 C_h tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
2 C tau( 2) = ( 0.0000000 0.5000000 0.5000000 )
3 C tau( 3) = ( 0.5000000 0.0000000 0.5000000 )
4 C tau( 4) = ( 0.5000000 0.5000000 0.0000000 )
5 C tau( 5) = ( 0.7500000 0.7500000 0.2500000 )
6 C tau( 6) = ( 0.7500000 0.2500000 0.7500000 )
7 C tau( 7) = ( 0.2500000 0.7500000 0.7500000 )
8 C tau( 8) = ( 0.2500000 0.2500000 0.2500000 )
number of k points= 10
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0312500
k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.1875000
k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0937500
k( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.3750000
k( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.3750000
k( 6) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0937500
k( 7) = ( 0.2500000 0.2500000 0.2500000), wk = 0.2500000
k( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.3750000
k( 9) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.1875000
k( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0312500
Dense grid: 10443 G-vectors FFT dimensions: ( 27, 27, 27)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.33 Mb ( 1357, 16)
NL pseudopotentials 0.17 Mb ( 1357, 8)
Each V/rho on FFT grid 0.30 Mb ( 19683)
Each G-vector array 0.08 Mb ( 10443)
G-vector shells 0.00 Mb ( 156)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 1.33 Mb ( 1357, 64)
Each subspace H/S matrix 0.06 Mb ( 64, 64)
Each <psi_i|beta_j> matrix 0.00 Mb ( 8, 16)
Arrays for rho mixing 2.40 Mb ( 19683, 8)
Initial potential from superposition of free atoms
starting charge 27.99999, renormalised to 32.00000
Starting wfc are 64 randomized atomic wfcs
total cpu time spent up to now is 1.2 secs
Self-consistent Calculation
iteration # 1 ecut= 40.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 2.0
total cpu time spent up to now is 1.7 secs
total energy = -99.93752086 Ry
Harris-Foulkes estimate = -100.21970022 Ry
estimated scf accuracy < 0.75227567 Ry
iteration # 2 ecut= 40.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 2.35E-03, avg # of iterations = 2.3
total cpu time spent up to now is 2.3 secs
total energy = -100.04138855 Ry
Harris-Foulkes estimate = -100.04533044 Ry
estimated scf accuracy < 0.06857381 Ry
iteration # 3 ecut= 40.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 2.14E-04, avg # of iterations = 1.9
total cpu time spent up to now is 2.8 secs
total energy = -100.04698824 Ry
Harris-Foulkes estimate = -100.04607844 Ry
estimated scf accuracy < 0.02488453 Ry
iteration # 4 ecut= 40.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 7.78E-05, avg # of iterations = 1.8
total cpu time spent up to now is 3.3 secs
total energy = -100.04828907 Ry
Harris-Foulkes estimate = -100.04857334 Ry
estimated scf accuracy < 0.00175062 Ry
iteration # 5 ecut= 40.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 5.47E-06, avg # of iterations = 2.2
total cpu time spent up to now is 3.9 secs
total energy = -100.04855117 Ry
Harris-Foulkes estimate = -100.04858640 Ry
estimated scf accuracy < 0.00012165 Ry
iteration # 6 ecut= 40.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 3.80E-07, avg # of iterations = 3.0
total cpu time spent up to now is 4.6 secs
total energy = -100.04856923 Ry
Harris-Foulkes estimate = -100.04860735 Ry
estimated scf accuracy < 0.00007798 Ry
iteration # 7 ecut= 40.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 2.44E-07, avg # of iterations = 2.8
total cpu time spent up to now is 5.3 secs
total energy = -100.04858725 Ry
Harris-Foulkes estimate = -100.04858773 Ry
estimated scf accuracy < 0.00000156 Ry
iteration # 8 ecut= 40.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 4.88E-09, avg # of iterations = 2.8
total cpu time spent up to now is 5.9 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 1357 PWs) bands (ev):
-8.4834 -1.3555 0.2837 0.2837 0.2837 0.9210 0.9210 5.9460
5.9460 5.9460 7.2756 7.2756 7.2756 12.7945 12.7945 12.7945
k = 0.0000 0.0000 0.2500 ( 1298 PWs) bands (ev):
-7.9437 -3.4878 -0.2411 0.6087 0.6087 1.2684 4.1018 5.4120
5.4596 5.4596 6.2903 7.3879 7.3879 11.2390 11.2390 11.5376
k = 0.0000 0.0000-0.5000 ( 1278 PWs) bands (ev):
-6.7820 -5.6078 0.0651 1.0175 1.0175 1.7264 4.1128 4.6680
4.6680 5.2878 8.2614 8.3443 8.3443 8.6863 9.4677 9.4677
k = 0.0000 0.2500 0.2500 ( 1298 PWs) bands (ev):
-7.4149 -3.3704 -2.4788 0.0672 1.2217 3.1916 3.9498 4.2123
5.8076 6.1457 6.4403 7.5819 7.7769 9.1054 9.8663 12.1179
k = 0.0000 0.2500-0.5000 ( 1304 PWs) bands (ev):
-6.3100 -5.0558 -1.9276 -0.9709 2.3492 2.5016 3.7381 4.5702
6.1577 6.4945 6.8626 7.4094 7.9772 8.0399 10.1618 10.1876
k = 0.0000-0.5000-0.5000 ( 1308 PWs) bands (ev):
-5.4696 -3.5575 -3.5575 -3.3081 3.3506 3.9440 4.2294 4.2294
5.5510 5.7061 5.7061 5.9382 9.2578 9.2578 10.5135 10.5630
k = 0.2500 0.2500 0.2500 ( 1304 PWs) bands (ev):
-6.8996 -3.2399 -2.0091 -2.0091 2.0579 2.3345 2.3345 4.9454
6.6345 6.6345 6.7478 7.7072 7.7072 8.6914 11.2547 11.2547
k = 0.2500 0.2500-0.5000 ( 1324 PWs) bands (ev):
-5.8643 -4.5138 -2.1049 -1.1874 0.7614 0.7945 3.5100 4.2309
5.9890 7.2946 7.6555 7.7686 9.3374 9.8610 10.0227 10.0386
k = 0.2500-0.5000-0.5000 ( 1312 PWs) bands (ev):
-5.1217 -3.0655 -3.0655 -2.8548 0.8654 1.6490 1.6490 2.0977
7.1789 8.0322 8.0322 9.0416 9.7076 9.7076 10.6210 10.6620
k =-0.5000-0.5000-0.5000 ( 1328 PWs) bands (ev):
-4.6484 -2.1719 -2.1719 -2.1719 -0.2011 -0.2011 -0.2011 0.1084
8.7463 8.7463 8.7463 10.7293 10.7293 10.7293 10.7579 10.7579
highest occupied level (ev): 12.7945
! total energy = -100.04858749 Ry
Harris-Foulkes estimate = -100.04858761 Ry
estimated scf accuracy < 0.00000033 Ry
The total energy is the sum of the following terms:
one-electron contribution = 28.81010897 Ry
hartree contribution = 9.10063243 Ry
xc contribution = -28.84747445 Ry
ewald contribution = -109.11185443 Ry
convergence has been achieved in 8 iterations
Writing output data file diamondh.save
init_run : 1.10s CPU 1.11s WALL ( 1 calls)
electrons : 4.65s CPU 4.69s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.87s CPU 0.88s WALL ( 1 calls)
potinit : 0.02s CPU 0.02s WALL ( 1 calls)
Called by electrons:
c_bands : 3.93s CPU 3.95s WALL ( 8 calls)
sum_band : 0.58s CPU 0.58s WALL ( 8 calls)
v_of_rho : 0.13s CPU 0.14s WALL ( 9 calls)
mix_rho : 0.02s CPU 0.02s WALL ( 8 calls)
Called by c_bands:
init_us_2 : 0.04s CPU 0.04s WALL ( 170 calls)
cegterg : 3.90s CPU 3.92s WALL ( 80 calls)
Called by sum_band:
Called by *egterg:
h_psi : 3.24s CPU 3.25s WALL ( 278 calls)
g_psi : 0.05s CPU 0.05s WALL ( 188 calls)
cdiaghg : 0.17s CPU 0.17s WALL ( 268 calls)
Called by h_psi:
add_vuspsi : 0.08s CPU 0.08s WALL ( 278 calls)
General routines
calbec : 0.09s CPU 0.09s WALL ( 278 calls)
fft : 0.06s CPU 0.06s WALL ( 98 calls)
fftw : 3.19s CPU 3.21s WALL ( 9106 calls)
davcio : 0.01s CPU 0.01s WALL ( 10 calls)
Parallel routines
fft_scatter : 0.20s CPU 0.21s WALL ( 9204 calls)
PWSCF : 5.86s CPU 5.96s WALL
This run was terminated on: 16:32:34 20Aug2015
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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