scnc
/
quantum-espresso
mirror of https://gitlab.com/QEF/q-e.git
1
0
Fork 0
Code Issues Packages Projects Releases Wiki Activity
quantum-espresso/PHonon/examples/example16/reference/graphite.scf.out

339 lines
13 KiB
Plaintext
Raw Permalink Blame History

Program PWSCF v.6.0 (svn rev. 13188M) starts on 7Dec2016 at 17:14:42
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
file C.pbe-rrkjus.UPF: wavefunction(s) 2S 2P renormalized
-------------------------------------
Parameters for Dispersion Correction:
-------------------------------------
atom VdW radius C_6
C 2.744 60.710
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 = SLA PW PBE PBE ( 1 4 3 4 0 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
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
Starting wfc are 16 randomized atomic wfcs
total cpu time spent up to now is 0.2 secs
per-process dynamical memory: 16.3 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 0.5 secs
total energy = -45.55817094 Ry
Harris-Foulkes estimate = -45.78068714 Ry
estimated scf accuracy < 0.38648466 Ry
iteration # 2 ecut= 30.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.42E-03, avg # of iterations = 2.0
total cpu time spent up to now is 0.6 secs
total energy = -45.61209381 Ry
Harris-Foulkes estimate = -45.61202969 Ry
estimated scf accuracy < 0.00421414 Ry
iteration # 3 ecut= 30.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.63E-05, avg # of iterations = 2.5
total cpu time spent up to now is 0.6 secs
total energy = -45.61274091 Ry
Harris-Foulkes estimate = -45.61269283 Ry
estimated scf accuracy < 0.00026869 Ry
iteration # 4 ecut= 30.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.68E-06, avg # of iterations = 1.8
total cpu time spent up to now is 0.7 secs
total energy = -45.61276637 Ry
Harris-Foulkes estimate = -45.61276671 Ry
estimated scf accuracy < 0.00000370 Ry
iteration # 5 ecut= 30.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.31E-08, avg # of iterations = 3.3
total cpu time spent up to now is 0.8 secs
total energy = -45.61276911 Ry
Harris-Foulkes estimate = -45.61276896 Ry
estimated scf accuracy < 0.00000010 Ry
iteration # 6 ecut= 30.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.36E-10, avg # of iterations = 3.0
total cpu time spent up to now is 0.9 secs
total energy = -45.61276913 Ry
Harris-Foulkes estimate = -45.61276914 Ry
estimated scf accuracy < 0.00000003 Ry
iteration # 7 ecut= 30.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.79E-10, avg # of iterations = 2.8
total cpu time spent up to now is 1.0 secs
total energy = -45.61276914 Ry
Harris-Foulkes estimate = -45.61276914 Ry
estimated scf accuracy < 6.0E-09 Ry
iteration # 8 ecut= 30.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.72E-11, avg # of iterations = 2.3
total cpu time spent up to now is 1.0 secs
total energy = -45.61276914 Ry
Harris-Foulkes estimate = -45.61276914 Ry
estimated scf accuracy < 5.3E-10 Ry
iteration # 9 ecut= 30.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.34E-12, avg # of iterations = 3.2
total cpu time spent up to now is 1.1 secs
total energy = -45.61276914 Ry
Harris-Foulkes estimate = -45.61276914 Ry
estimated scf accuracy < 1.0E-10 Ry
iteration # 10 ecut= 30.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.29E-13, avg # of iterations = 2.5
total cpu time spent up to now is 1.2 secs
total energy = -45.61276914 Ry
Harris-Foulkes estimate = -45.61276914 Ry
estimated scf accuracy < 1.7E-12 Ry
iteration # 11 ecut= 30.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 1.0
total cpu time spent up to now is 1.2 secs
total energy = -45.61276914 Ry
Harris-Foulkes estimate = -45.61276914 Ry
estimated scf accuracy < 1.6E-12 Ry
iteration # 12 ecut= 30.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 1.0
total cpu time spent up to now is 1.3 secs
End of self-consistent calculation
k = 0.1250 0.2165 0.0968 ( 619 PWs) bands (ev):
-10.8945 -10.5952 0.5344 1.4501 1.5006 2.2444 2.5206 2.5563
k = 0.1250 0.5052 0.0968 ( 628 PWs) bands (ev):
-7.3330 -7.1045 -4.4133 -4.2383 0.2015 0.2933 4.5392 5.6590
k = 0.1250-0.3608 0.0968 ( 627 PWs) bands (ev):
-9.4327 -9.1599 -1.3776 -1.2545 0.9775 1.0547 2.2612 3.8298
k = 0.1250-0.0722 0.0968 ( 606 PWs) bands (ev):
-11.6367 -11.3241 -0.3581 1.4069 3.2479 3.3034 3.9269 3.9682
k = 0.3750 0.6495 0.0968 ( 630 PWs) bands (ev):
-5.6886 -5.5758 -4.7821 -4.7335 -2.1298 -2.0155 6.2547 6.8861
k = 0.3750-0.2165 0.0968 ( 623 PWs) bands (ev):
-8.7147 -8.4553 -3.0976 -2.9327 1.5908 1.6536 3.0578 4.5017
highest occupied level (ev): 6.8861
! total energy = -45.61276914 Ry
Harris-Foulkes estimate = -45.61276914 Ry
estimated scf accuracy < 4.5E-14 Ry
The total energy is the sum of the following terms:
one-electron contribution = -7.06559422 Ry
hartree contribution = 11.83975298 Ry
xc contribution = -14.07675759 Ry
ewald contribution = -36.26917740 Ry
Dispersion Correction = -0.04099291 Ry
convergence has been achieved in 12 iterations
Writing output data file graphite.save
init_run : 0.11s CPU 0.14s WALL ( 1 calls)
electrons : 1.04s CPU 1.13s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.03s CPU 0.04s WALL ( 1 calls)
potinit : 0.02s CPU 0.02s WALL ( 1 calls)
Called by electrons:
c_bands : 0.52s CPU 0.59s WALL ( 12 calls)
sum_band : 0.14s CPU 0.16s WALL ( 12 calls)
v_of_rho : 0.06s CPU 0.06s WALL ( 13 calls)
newd : 0.05s CPU 0.05s WALL ( 13 calls)
mix_rho : 0.01s CPU 0.01s WALL ( 12 calls)
Called by c_bands:
init_us_2 : 0.01s CPU 0.01s WALL ( 150 calls)
cegterg : 0.50s CPU 0.57s WALL ( 72 calls)
Called by sum_band:
sum_band:bec : 0.00s CPU 0.00s WALL ( 72 calls)
addusdens : 0.04s CPU 0.04s WALL ( 12 calls)
Called by *egterg:
h_psi : 0.39s CPU 0.46s WALL ( 243 calls)
s_psi : 0.03s CPU 0.03s WALL ( 243 calls)
g_psi : 0.00s CPU 0.00s WALL ( 165 calls)
cdiaghg : 0.04s CPU 0.04s WALL ( 237 calls)
Called by h_psi:
h_psi:pot : 0.39s CPU 0.46s WALL ( 243 calls)
h_psi:calbec : 0.04s CPU 0.04s WALL ( 243 calls)
vloc_psi : 0.33s CPU 0.39s WALL ( 243 calls)
add_vuspsi : 0.02s CPU 0.03s WALL ( 243 calls)
General routines
calbec : 0.04s CPU 0.05s WALL ( 315 calls)
fft : 0.03s CPU 0.03s WALL ( 203 calls)
ffts : 0.01s CPU 0.01s WALL ( 25 calls)
fftw : 0.36s CPU 0.44s WALL ( 3858 calls)
interpolate : 0.01s CPU 0.01s WALL ( 25 calls)
davcio : 0.00s CPU 0.00s WALL ( 6 calls)
Parallel routines
fft_scatter : 0.10s CPU 0.10s WALL ( 4086 calls)
PWSCF : 1.23s CPU 1.37s WALL
This run was terminated on: 17:14:44 7Dec2016
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
Reference in New Issue View Git Blame Copy Permalink