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Program PWSCF v.6.2.2 starts on 18Apr2018 at 11: 2:31
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);
"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
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
MPI processes distributed on 1 nodes
R & G space division: proc/nbgrp/npool/nimage = 4
Waiting for input...
Reading input from standard input
Warning: card &IONS ignored
Warning: card / ignored
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
--------------------------------------------
Parameters for DFT-D3 Dispersion Correction:
--------------------------------------------
Reference C6 values for interpolation:
atom Coordination number C6
C 0.000 98.23
C 0.987 86.49
C 1.998 58.72
C 2.999 51.56
C 3.984 36.41
Values used:
atom Coordination number R0_AB[au] C6 C8
C 3.311 2.750 48.34 1398.05
C 3.311 2.750 48.34 1398.05
C 3.311 2.750 48.34 1398.05
C 3.311 2.750 48.34 1398.05
Molecular C6 ( Ry / a.u.^6 ) = 773.42
--------------------------------------------
Parameters for DFT-D3 Dispersion Correction:
--------------------------------------------
Reference C6 values for interpolation:
atom Coordination number C6
C 0.000 98.23
C 0.987 86.49
C 1.998 58.72
C 2.999 51.56
C 3.984 36.41
Values used:
atom Coordination number R0_AB[au] C6 C8
--------------------------------------------
Parameters for DFT-D3 Dispersion Correction:
--------------------------------------------
Reference C6 values for interpolation:
atom Coordination number C6
C 0.000 98.23
C 0.987 86.49
C 1.998 58.72
C 2.999 51.56
C 3.984 36.41
Values used:
atom Coordination number R0_AB[au] C6 C8
C 3.311 2.750 48.34 1398.05
C 3.311 2.750 48.34 1398.05
C 3.311 2.750 48.34 1398.05
C 3.311 2.750 48.34 1398.05
Molecular C6 ( Ry / a.u.^6 ) = 773.42
--------------------------------------------
Parameters for DFT-D3 Dispersion Correction:
--------------------------------------------
Reference C6 values for interpolation:
atom Coordination number C6
C 0.000 98.23
C 0.987 86.49
C 1.998 58.72
C 2.999 51.56
C 3.984 36.41
Values used:
atom Coordination number R0_AB[au] C6 C8
C 3.311 2.750 48.34 1398.05
C 3.311 2.750 48.34 1398.05
C 3.311 2.750 48.34 1398.05
C 3.311 2.750 48.34 1398.05
Molecular C6 ( Ry / a.u.^6 ) = 773.42
C 3.311 2.750 48.34 1398.05
C 3.311 2.750 48.34 1398.05
C 3.311 2.750 48.34 1398.05
C 3.311 2.750 48.34 1398.05
Molecular C6 ( Ry / a.u.^6 ) = 773.42
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 53 21 7550 2367 557
Max 119 63 22 7563 2373 568
Sum 475 223 85 30233 9479 2247
bravais-lattice index = 0
lattice parameter (alat) = 4.6600 a.u.
unit-cell volume = 315.4938 (a.u.)^3
number of atoms/cell = 4
number of atomic types = 1
number of electrons = 16.00
number of Kohn-Sham states= 8
kinetic-energy cutoff = 37.0000 Ry
charge density cutoff = 318.0000 Ry
convergence threshold = 1.0E-08
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = PBE ( 1 4 3 4 0 0)
celldm(1)= 4.660000 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) = ( -0.500000 0.866025 0.000000 )
a(3) = ( 0.000000 0.000000 3.600000 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 0.577350 0.000000 )
b(2) = ( 0.000000 1.154701 0.000000 )
b(3) = ( 0.000000 0.000000 0.277778 )
PseudoPot. # 1 for C read from file:
/scratch/marsamos/qe-github/q-e/pseudo/C.pbe-n-rrkjus_psl.0.1.UPF
MD5 check sum: 32a40dd28a7feb3c1ff02c279a1cb072
Pseudo is Ultrasoft + core correction, Zval = 4.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415
Using radial grid of 1073 points, 4 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
Q(r) pseudized with 0 coefficients
atomic species valence mass pseudopotential
C 4.00 12.01100 C ( 1.00)
8 Sym. Ops., with inversion, found ( 4 have fractional translation)
Cartesian axes
site n. atom positions (alat units)
1 C tau( 1) = ( -0.5000000 0.8660254 2.7000000 )
2 C tau( 2) = ( 0.5000050 0.2886722 2.7000000 )
3 C tau( 3) = ( -0.5000000 0.8660254 0.9000000 )
4 C tau( 4) = ( -0.0000050 0.5773532 0.9000000 )
number of k points= 18
cart. coord. in units 2pi/alat
k( 1) = ( 0.1666667 0.2886751 0.0462963), wk = 0.0987654
k( 2) = ( 0.1666667 0.2886751 -0.1388889), wk = 0.0493827
k( 3) = ( 0.1666667 -0.4811252 0.0462963), wk = 0.1975309
k( 4) = ( 0.1666667 -0.4811252 -0.1388889), wk = 0.0987654
k( 5) = ( 0.1666667 -0.0962250 0.0462963), wk = 0.0987654
k( 6) = ( 0.1666667 -0.0962250 -0.1388889), wk = 0.0493827
k( 7) = ( -0.5000000 -0.8660254 0.0462963), wk = 0.0493827
k( 8) = ( -0.5000000 -0.8660254 -0.1388889), wk = 0.0246914
k( 9) = ( -0.1666667 0.2886751 -0.0462963), wk = 0.1975309
k( 10) = ( -0.1666667 0.2886751 0.1388889), wk = 0.0987654
k( 11) = ( -0.1666667 -0.4811252 -0.0462963), wk = 0.1975309
k( 12) = ( -0.3333333 0.3849002 -0.0462963), wk = 0.1975309
k( 13) = ( -0.1666667 -0.4811252 0.1388889), wk = 0.0987654
k( 14) = ( -0.3333333 0.3849002 0.1388889), wk = 0.0987654
k( 15) = ( -0.1666667 -0.0962250 -0.0462963), wk = 0.1975309
k( 16) = ( -0.1666667 -0.0962250 0.1388889), wk = 0.0987654
k( 17) = ( 0.5000000 -0.8660254 -0.0462963), wk = 0.0987654
k( 18) = ( 0.5000000 -0.8660254 0.1388889), wk = 0.0493827
Dense grid: 30233 G-vectors FFT dimensions: ( 27, 27, 96)
Smooth grid: 9479 G-vectors FFT dimensions: ( 20, 20, 72)
Estimated max dynamical RAM per process > 10.87 MB
Estimated total dynamical RAM > 43.48 MB
Check: negative/imaginary core charge= -0.000002 0.000000
Initial potential from superposition of free atoms
starting charge 15.99983, renormalised to 16.00000
Starting wfc are 16 randomized atomic wfcs
total cpu time spent up to now is 0.3 secs
Self-consistent Calculation
iteration # 1 ecut= 37.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 3.2
total cpu time spent up to now is 0.8 secs
total energy = -47.78003185 Ry
Harris-Foulkes estimate = -47.99065054 Ry
estimated scf accuracy < 0.35280929 Ry
iteration # 2 ecut= 37.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.21E-03, avg # of iterations = 2.0
total cpu time spent up to now is 1.0 secs
total energy = -47.81424491 Ry
Harris-Foulkes estimate = -47.82259752 Ry
estimated scf accuracy < 0.01692276 Ry
iteration # 3 ecut= 37.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.06E-04, avg # of iterations = 3.7
total cpu time spent up to now is 1.1 secs
total energy = -47.84970835 Ry
Harris-Foulkes estimate = -47.86015483 Ry
estimated scf accuracy < 0.01928282 Ry
iteration # 4 ecut= 37.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.06E-04, avg # of iterations = 1.3
total cpu time spent up to now is 1.2 secs
total energy = -47.84903320 Ry
Harris-Foulkes estimate = -47.85062614 Ry
estimated scf accuracy < 0.00269267 Ry
iteration # 5 ecut= 37.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.68E-05, avg # of iterations = 3.0
total cpu time spent up to now is 1.4 secs
total energy = -47.85191270 Ry
Harris-Foulkes estimate = -47.85237055 Ry
estimated scf accuracy < 0.00135538 Ry
iteration # 6 ecut= 37.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 8.47E-06, avg # of iterations = 1.0
total cpu time spent up to now is 1.5 secs
total energy = -47.85154110 Ry
Harris-Foulkes estimate = -47.85194094 Ry
estimated scf accuracy < 0.00057383 Ry
iteration # 7 ecut= 37.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.59E-06, avg # of iterations = 3.0
total cpu time spent up to now is 1.7 secs
total energy = -47.85177508 Ry
Harris-Foulkes estimate = -47.85187528 Ry
estimated scf accuracy < 0.00019803 Ry
iteration # 8 ecut= 37.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.24E-06, avg # of iterations = 1.3
total cpu time spent up to now is 1.8 secs
total energy = -47.85176141 Ry
Harris-Foulkes estimate = -47.85178488 Ry
estimated scf accuracy < 0.00003399 Ry
iteration # 9 ecut= 37.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.12E-07, avg # of iterations = 3.4
total cpu time spent up to now is 2.0 secs
total energy = -47.85178919 Ry
Harris-Foulkes estimate = -47.85179826 Ry
estimated scf accuracy < 0.00001770 Ry
iteration # 10 ecut= 37.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.11E-07, avg # of iterations = 2.0
total cpu time spent up to now is 2.1 secs
total energy = -47.85179051 Ry
Harris-Foulkes estimate = -47.85179061 Ry
estimated scf accuracy < 0.00000239 Ry
iteration # 11 ecut= 37.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.50E-08, avg # of iterations = 4.4
total cpu time spent up to now is 2.3 secs
total energy = -47.85179144 Ry
Harris-Foulkes estimate = -47.85179176 Ry
estimated scf accuracy < 0.00000108 Ry
iteration # 12 ecut= 37.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.75E-09, avg # of iterations = 2.3
total cpu time spent up to now is 2.4 secs
total energy = -47.85179139 Ry
Harris-Foulkes estimate = -47.85179152 Ry
estimated scf accuracy < 0.00000043 Ry
iteration # 13 ecut= 37.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.71E-09, avg # of iterations = 2.1
total cpu time spent up to now is 2.5 secs
total energy = -47.85179128 Ry
Harris-Foulkes estimate = -47.85179142 Ry
estimated scf accuracy < 0.00000020 Ry
iteration # 14 ecut= 37.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.24E-09, avg # of iterations = 3.2
total cpu time spent up to now is 2.6 secs
total energy = -47.85179141 Ry
Harris-Foulkes estimate = -47.85179145 Ry
estimated scf accuracy < 0.00000013 Ry
iteration # 15 ecut= 37.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 8.15E-10, avg # of iterations = 3.0
total cpu time spent up to now is 2.8 secs
total energy = -47.85179337 Ry
Harris-Foulkes estimate = -47.85179153 Ry
estimated scf accuracy < 0.00000035 Ry
iteration # 16 ecut= 37.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 8.15E-10, avg # of iterations = 3.7
total cpu time spent up to now is 3.0 secs
total energy = -47.85179320 Ry
Harris-Foulkes estimate = -47.85179390 Ry
estimated scf accuracy < 0.00000560 Ry
iteration # 17 ecut= 37.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 8.15E-10, avg # of iterations = 2.1
total cpu time spent up to now is 3.1 secs
total energy = -47.85179248 Ry
Harris-Foulkes estimate = -47.85179321 Ry
estimated scf accuracy < 0.00000438 Ry
iteration # 18 ecut= 37.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 8.15E-10, avg # of iterations = 3.2
total cpu time spent up to now is 3.3 secs
total energy = -47.85179190 Ry
Harris-Foulkes estimate = -47.85179253 Ry
estimated scf accuracy < 0.00000260 Ry
iteration # 19 ecut= 37.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 8.15E-10, avg # of iterations = 3.0
total cpu time spent up to now is 3.4 secs
total energy = -47.85179113 Ry
Harris-Foulkes estimate = -47.85179193 Ry
estimated scf accuracy < 0.00000127 Ry
iteration # 20 ecut= 37.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 8.15E-10, avg # of iterations = 3.0
total cpu time spent up to now is 3.6 secs
total energy = -47.85179141 Ry
Harris-Foulkes estimate = -47.85179141 Ry
estimated scf accuracy < 0.00000004 Ry
iteration # 21 ecut= 37.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.73E-10, avg # of iterations = 1.0
total cpu time spent up to now is 3.7 secs
total energy = -47.85179139 Ry
Harris-Foulkes estimate = -47.85179141 Ry
estimated scf accuracy < 0.00000004 Ry
iteration # 22 ecut= 37.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.33E-10, avg # of iterations = 1.1
total cpu time spent up to now is 3.8 secs
total energy = -47.85179139 Ry
Harris-Foulkes estimate = -47.85179140 Ry
estimated scf accuracy < 0.00000002 Ry
iteration # 23 ecut= 37.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 9.71E-11, avg # of iterations = 3.2
total cpu time spent up to now is 4.0 secs
total energy = -47.85179140 Ry
Harris-Foulkes estimate = -47.85179140 Ry
estimated scf accuracy < 0.00000001 Ry
iteration # 24 ecut= 37.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 8.05E-11, avg # of iterations = 1.0
total cpu time spent up to now is 4.1 secs
total energy = -47.85179140 Ry
Harris-Foulkes estimate = -47.85179140 Ry
estimated scf accuracy < 0.00000002 Ry
iteration # 25 ecut= 37.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 8.05E-11, avg # of iterations = 1.0
total cpu time spent up to now is 4.2 secs
total energy = -47.85179139 Ry
Harris-Foulkes estimate = -47.85179140 Ry
estimated scf accuracy < 0.00000002 Ry
iteration # 26 ecut= 37.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 8.05E-11, avg # of iterations = 1.0
total cpu time spent up to now is 4.3 secs
End of self-consistent calculation
k = 0.1667 0.2887 0.0463 ( 1209 PWs) bands (ev):
-13.3166 -13.2993 -3.5262 -3.5236 -2.1820 -2.1800 -1.2006 -0.9240
k = 0.1667 0.2887-0.1389 ( 1210 PWs) bands (ev):
-13.3079 -13.3079 -3.5250 -3.5250 -2.1811 -2.1811 -1.0659 -1.0659
k = 0.1667-0.4811 0.0463 ( 1186 PWs) bands (ev):
-10.8351 -10.8220 -7.1587 -7.1507 -3.8116 -3.8074 1.5137 1.7096
k = 0.1667-0.4811-0.1389 ( 1186 PWs) bands (ev):
-10.8286 -10.8286 -7.1547 -7.1547 -3.8094 -3.8094 1.6100 1.6100
k = 0.1667-0.0962 0.0463 ( 1214 PWs) bands (ev):
-14.6072 -14.5878 -2.7233 -2.4195 -1.0966 -1.0938 0.0579 0.0590
k = 0.1667-0.0962-0.1389 ( 1218 PWs) bands (ev):
-14.5975 -14.5975 -2.5758 -2.5758 -1.0951 -1.0951 0.0583 0.0583
k =-0.5000-0.8660 0.0463 ( 1188 PWs) bands (ev):
-10.0203 -10.0138 -8.9876 -8.9823 -2.1874 -2.1851 1.8575 1.9488
k =-0.5000-0.8660-0.1389 ( 1160 PWs) bands (ev):
-10.0168 -10.0168 -8.9849 -8.9849 -2.1860 -2.1860 1.9044 1.9044
k =-0.1667 0.2887-0.0463 ( 1209 PWs) bands (ev):
-13.3166 -13.2993 -3.5264 -3.5238 -2.1818 -2.1798 -1.2006 -0.9239
k =-0.1667 0.2887 0.1389 ( 1210 PWs) bands (ev):
-13.3079 -13.3079 -3.5252 -3.5252 -2.1809 -2.1809 -1.0659 -1.0659
k =-0.1667-0.4811-0.0463 ( 1186 PWs) bands (ev):
-10.8351 -10.8220 -7.1587 -7.1507 -3.8116 -3.8074 1.5137 1.7096
k =-0.3333 0.3849-0.0463 ( 1186 PWs) bands (ev):
-10.8351 -10.8220 -7.1589 -7.1508 -3.8115 -3.8073 1.5138 1.7097
k =-0.1667-0.4811 0.1389 ( 1186 PWs) bands (ev):
-10.8286 -10.8286 -7.1546 -7.1546 -3.8095 -3.8095 1.6100 1.6100
k =-0.3333 0.3849 0.1389 ( 1186 PWs) bands (ev):
-10.8286 -10.8286 -7.1548 -7.1548 -3.8093 -3.8093 1.6100 1.6100
k =-0.1667-0.0962-0.0463 ( 1214 PWs) bands (ev):
-14.6072 -14.5878 -2.7233 -2.4195 -1.0964 -1.0935 0.0577 0.0587
k =-0.1667-0.0962 0.1389 ( 1218 PWs) bands (ev):
-14.5975 -14.5975 -2.5758 -2.5758 -1.0949 -1.0949 0.0580 0.0580
k = 0.5000-0.8660-0.0463 ( 1188 PWs) bands (ev):
-10.0203 -10.0139 -8.9874 -8.9821 -2.1876 -2.1853 1.8573 1.9486
k = 0.5000-0.8660 0.1389 ( 1160 PWs) bands (ev):
-10.0169 -10.0169 -8.9847 -8.9847 -2.1861 -2.1861 1.9042 1.9042
highest occupied level (ev): 1.9488
! total energy = -47.85179139 Ry
Harris-Foulkes estimate = -47.85179139 Ry
estimated scf accuracy < 1.4E-09 Ry
The total energy is the sum of the following terms:
one-electron contribution = -36.81347679 Ry
hartree contribution = 24.83612031 Ry
xc contribution = -16.59573259 Ry
ewald contribution = -19.26221834 Ry
DFT-D3 Dispersion = -0.01648398 Ry
convergence has been achieved in 26 iterations
Writing output data file graphite.save
init_run : 0.14s CPU 0.15s WALL ( 1 calls)
electrons : 3.91s CPU 3.98s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.06s CPU 0.06s WALL ( 1 calls)
potinit : 0.02s CPU 0.02s WALL ( 1 calls)
hinit0 : 0.03s CPU 0.03s WALL ( 1 calls)
Called by electrons:
c_bands : 2.52s CPU 2.58s WALL ( 26 calls)
sum_band : 0.53s CPU 0.54s WALL ( 26 calls)
v_of_rho : 0.21s CPU 0.20s WALL ( 27 calls)
newd : 0.24s CPU 0.24s WALL ( 27 calls)
mix_rho : 0.04s CPU 0.04s WALL ( 26 calls)
Called by c_bands:
init_us_2 : 0.04s CPU 0.04s WALL ( 954 calls)
cegterg : 2.41s CPU 2.45s WALL ( 468 calls)
Called by sum_band:
sum_band:bec : 0.00s CPU 0.00s WALL ( 468 calls)
addusdens : 0.16s CPU 0.16s WALL ( 26 calls)
Called by *egterg:
h_psi : 1.84s CPU 1.86s WALL ( 1607 calls)
s_psi : 0.13s CPU 0.13s WALL ( 1607 calls)
g_psi : 0.01s CPU 0.00s WALL ( 1121 calls)
cdiaghg : 0.17s CPU 0.16s WALL ( 1589 calls)
Called by h_psi:
h_psi:pot : 1.83s CPU 1.85s WALL ( 1607 calls)
h_psi:calbec : 0.14s CPU 0.16s WALL ( 1607 calls)
vloc_psi : 1.54s CPU 1.55s WALL ( 1607 calls)
add_vuspsi : 0.14s CPU 0.13s WALL ( 1607 calls)
General routines
calbec : 0.19s CPU 0.21s WALL ( 2075 calls)
fft : 0.11s CPU 0.11s WALL ( 350 calls)
ffts : 0.00s CPU 0.01s WALL ( 53 calls)
fftw : 1.59s CPU 1.61s WALL ( 26570 calls)
interpolate : 0.01s CPU 0.01s WALL ( 27 calls)
Parallel routines
fft_scatt_xy : 0.14s CPU 0.16s WALL ( 26973 calls)
fft_scatt_yz : 0.36s CPU 0.36s WALL ( 26973 calls)
PWSCF : 4.22s CPU 4.30s WALL
This run was terminated on: 11: 2:35 18Apr2018
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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