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quantum-espresso/PHonon/examples/example16/reference/graphite.rvv10.scf.out

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Program PWSCF v.6.0 (svn rev. 13188M) starts on 7Dec2016 at 17:19: 0
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
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
IMPORTANT: XC functional enforced from input :
Exchange-correlation = RVV10 ( 1 4 13 4 3 0)
Any further DFT definition will be discarded
Please, verify this is what you really want
file C.pbe-rrkjus.UPF: wavefunction(s) 2S 2P 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 65 46 15 2276 1235 259
Max 67 47 16 2279 1237 264
Sum 265 187 61 9111 4943 1045
bravais-lattice index = 4
lattice parameter (alat) = 4.6463 a.u.
unit-cell volume = 224.3370 (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 = 30.0000 Ry
charge density cutoff = 180.0000 Ry
convergence threshold = 1.0E-12
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = RVV10 ( 1 4 13 4 3 0)
celldm(1)= 4.646303 celldm(2)= 0.000000 celldm(3)= 2.582543
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 2.582543 )
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 0.387215 )
PseudoPot. # 1 for C read from file:
/home/pietro/espresso-svn/pseudo/C.pbe-rrkjus.UPF
MD5 check sum: 00fb224312de0c5b6853bd333518df6f
Pseudo is Ultrasoft, Zval = 4.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 627 points, 4 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
Q(r) pseudized with 0 coefficients
vdW kernel table read from file rVV10_kernel_table
MD5 check sum: b40d87f4363f44cbecbc2ba61283f335
atomic species valence mass pseudopotential
C 4.00 12.00000 C ( 1.00)
24 Sym. Ops., with inversion, found (12 have fractional translation)
Cartesian axes
site n. atom positions (alat units)
1 C tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
2 C tau( 2) = ( -0.0000000 0.5773503 0.0000000 )
3 C tau( 3) = ( 0.0000000 0.0000000 1.2912714 )
4 C tau( 4) = ( 0.5000000 0.2886751 1.2912714 )
number of k points= 6
cart. coord. in units 2pi/alat
k( 1) = ( 0.1250000 0.2165064 0.0968038), wk = 0.2500000
k( 2) = ( 0.1250000 0.5051815 0.0968038), wk = 0.5000000
k( 3) = ( 0.1250000 -0.3608439 0.0968038), wk = 0.5000000
k( 4) = ( 0.1250000 -0.0721688 0.0968038), wk = 0.2500000
k( 5) = ( 0.3750000 0.6495191 0.0968038), wk = 0.2500000
k( 6) = ( 0.3750000 -0.2165064 0.0968038), wk = 0.2500000
Dense grid: 9111 G-vectors FFT dimensions: ( 20, 20, 54)
Smooth grid: 4943 G-vectors FFT dimensions: ( 18, 18, 45)
Estimated max dynamical RAM per process > 1.68Mb
Estimated total allocated dynamical RAM > 6.74Mb
Initial potential from superposition of free atoms
starting charge 15.99979, renormalised to 16.00000
---------------------------------------------------------------------------------
Carrying out rVV10 run using the following parameters:
Nqs = 20 Nr_points = 1024 r_max = 100.000
b_value = 6.30000 beta = 0.00901
q_mesh = 0.00010000 0.00030000 0.00058939 0.00100810
0.00161396 0.00249058 0.00375900 0.00559430
0.00824984 0.01209221 0.01765183 0.02569619
0.03733578 0.05417739 0.07854596 0.11380545
0.16482331 0.23864234 0.34545298 0.50000000
Gradients computed in Reciprocal space
---------------------------------------------------------------------------------
Starting wfc are 16 randomized atomic wfcs
total cpu time spent up to now is 0.6 secs
per-process dynamical memory: 15.2 Mb
Self-consistent Calculation
iteration # 1 ecut= 30.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 2.0
total cpu time spent up to now is 0.8 secs
total energy = -45.58247448 Ry
Harris-Foulkes estimate = -45.82076907 Ry
estimated scf accuracy < 0.40786609 Ry
iteration # 2 ecut= 30.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.55E-03, avg # of iterations = 2.0
total cpu time spent up to now is 0.9 secs
total energy = -45.64376129 Ry
Harris-Foulkes estimate = -45.64402988 Ry
estimated scf accuracy < 0.00534519 Ry
iteration # 3 ecut= 30.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.34E-05, avg # of iterations = 2.5
total cpu time spent up to now is 1.0 secs
total energy = -45.64449889 Ry
Harris-Foulkes estimate = -45.64446255 Ry
estimated scf accuracy < 0.00032945 Ry
iteration # 4 ecut= 30.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.06E-06, avg # of iterations = 2.0
total cpu time spent up to now is 1.2 secs
total energy = -45.64452546 Ry
Harris-Foulkes estimate = -45.64452543 Ry
estimated scf accuracy < 0.00000301 Ry
iteration # 5 ecut= 30.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.88E-08, avg # of iterations = 3.7
total cpu time spent up to now is 1.3 secs
total energy = -45.64452811 Ry
Harris-Foulkes estimate = -45.64452808 Ry
estimated scf accuracy < 0.00000013 Ry
iteration # 6 ecut= 30.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 8.31E-10, avg # of iterations = 3.3
total cpu time spent up to now is 1.4 secs
total energy = -45.64452812 Ry
Harris-Foulkes estimate = -45.64452817 Ry
estimated scf accuracy < 0.00000011 Ry
iteration # 7 ecut= 30.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.74E-10, avg # of iterations = 2.5
total cpu time spent up to now is 1.6 secs
total energy = -45.64452814 Ry
Harris-Foulkes estimate = -45.64452814 Ry
estimated scf accuracy < 2.3E-09 Ry
iteration # 8 ecut= 30.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.42E-11, avg # of iterations = 3.0
total cpu time spent up to now is 1.7 secs
total energy = -45.64452814 Ry
Harris-Foulkes estimate = -45.64452814 Ry
estimated scf accuracy < 1.3E-10 Ry
iteration # 9 ecut= 30.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 7.88E-13, avg # of iterations = 2.3
total cpu time spent up to now is 1.8 secs
total energy = -45.64452814 Ry
Harris-Foulkes estimate = -45.64452814 Ry
estimated scf accuracy < 2.6E-11 Ry
iteration # 10 ecut= 30.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.62E-13, avg # of iterations = 3.2
total cpu time spent up to now is 2.0 secs
total energy = -45.64452814 Ry
Harris-Foulkes estimate = -45.64452814 Ry
estimated scf accuracy < 1.7E-11 Ry
iteration # 11 ecut= 30.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.03E-13, avg # of iterations = 2.5
total cpu time spent up to now is 2.1 secs
End of self-consistent calculation
k = 0.1250 0.2165 0.0968 ( 619 PWs) bands (ev):
-10.8738 -10.5682 0.5104 1.4221 1.4730 2.2699 2.5058 2.5418
k = 0.1250 0.5052 0.0968 ( 628 PWs) bands (ev):
-7.3284 -7.0965 -4.4033 -4.2265 0.2017 0.2943 4.5259 5.6756
k = 0.1250-0.3608 0.0968 ( 627 PWs) bands (ev):
-9.4169 -9.1387 -1.3886 -1.2645 0.9751 1.0527 2.2401 3.8534
k = 0.1250-0.0722 0.0968 ( 606 PWs) bands (ev):
-11.6140 -11.2945 -0.3831 1.4333 3.2129 3.2687 3.8907 3.9321
k = 0.3750 0.6495 0.0968 ( 630 PWs) bands (ev):
-5.7021 -5.5877 -4.7720 -4.7236 -2.0978 -1.9840 6.2474 6.8892
k = 0.3750-0.2165 0.0968 ( 623 PWs) bands (ev):
-8.7020 -8.4377 -3.0948 -2.9278 1.5762 1.6396 3.0391 4.5238
highest occupied level (ev): 6.8892
! total energy = -45.64452814 Ry
Harris-Foulkes estimate = -45.64452814 Ry
estimated scf accuracy < 3.1E-14 Ry
The total energy is the sum of the following terms:
one-electron contribution = -7.07894218 Ry
hartree contribution = 11.86628762 Ry
xc contribution = -14.16269618 Ry
ewald contribution = -36.26917740 Ry
convergence has been achieved in 11 iterations
Writing output data file graphite.save
init_run : 0.17s CPU 0.20s WALL ( 1 calls)
electrons : 1.36s CPU 1.51s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.03s CPU 0.04s WALL ( 1 calls)
potinit : 0.07s CPU 0.08s WALL ( 1 calls)
Called by electrons:
c_bands : 0.59s CPU 0.67s WALL ( 11 calls)
sum_band : 0.16s CPU 0.16s WALL ( 11 calls)
v_of_rho : 0.63s CPU 0.67s WALL ( 12 calls)
newd : 0.04s CPU 0.04s WALL ( 12 calls)
mix_rho : 0.00s CPU 0.01s WALL ( 11 calls)
Called by c_bands:
init_us_2 : 0.00s CPU 0.01s WALL ( 138 calls)
cegterg : 0.56s CPU 0.65s WALL ( 66 calls)
Called by sum_band:
sum_band:bec : 0.00s CPU 0.00s WALL ( 66 calls)
addusdens : 0.03s CPU 0.04s WALL ( 11 calls)
Called by *egterg:
h_psi : 0.40s CPU 0.52s WALL ( 246 calls)
s_psi : 0.03s CPU 0.03s WALL ( 246 calls)
g_psi : 0.00s CPU 0.00s WALL ( 174 calls)
cdiaghg : 0.04s CPU 0.05s WALL ( 240 calls)
Called by h_psi:
h_psi:pot : 0.39s CPU 0.52s WALL ( 246 calls)
h_psi:calbec : 0.02s CPU 0.05s WALL ( 246 calls)
vloc_psi : 0.36s CPU 0.44s WALL ( 246 calls)
add_vuspsi : 0.02s CPU 0.03s WALL ( 246 calls)
General routines
calbec : 0.02s CPU 0.06s WALL ( 312 calls)
fft : 0.14s CPU 0.16s WALL ( 787 calls)
ffts : 0.01s CPU 0.01s WALL ( 23 calls)
fftw : 0.42s CPU 0.48s WALL ( 3724 calls)
interpolate : 0.02s CPU 0.01s WALL ( 23 calls)
davcio : 0.00s CPU 0.00s WALL ( 6 calls)
Parallel routines
fft_scatter : 0.15s CPU 0.21s WALL ( 4534 calls)
PWSCF : 2.00s CPU 2.26s WALL
This run was terminated on: 17:19: 2 7Dec2016
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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