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Program PWSCF v.6.0 (svn rev. 13188M) starts on 7Dec2016 at 10:59:56
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 H.pz-vbc.UPF: wavefunction(s) 1S renormalized
file C.pz-rrkjus.UPF: wavefunction(s) 2S 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 446 446 109 14262 14262 1779
Max 448 448 110 14264 14264 1784
Sum 1789 1789 437 57051 57051 7123
bravais-lattice index = 1
lattice parameter (alat) = 15.0000 a.u.
unit-cell volume = 3375.0000 (a.u.)^3
number of atoms/cell = 5
number of atomic types = 2
number of electrons = 8.00
number of Kohn-Sham states= 4
kinetic-energy cutoff = 25.0000 Ry
charge density cutoff = 100.0000 Ry
convergence threshold = 1.0E-08
mixing beta = 0.5000
number of iterations used = 8 plain mixing
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
celldm(1)= 15.000000 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 H read from file:
/home/pietro/espresso-svn/pseudo/H.pz-vbc.UPF
MD5 check sum: 90becb985b714f09656c73597998d266
Pseudo is Norm-conserving, Zval = 1.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 131 points, 0 beta functions with:
PseudoPot. # 2 for C read from file:
/home/pietro/espresso-svn/pseudo/C.pz-rrkjus.UPF
MD5 check sum: a648be5dbf3fafdfb4e35f5396849845
Pseudo is Ultrasoft, Zval = 4.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 1425 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
H 1.00 1.00000 H ( 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 H tau( 1) = ( 0.0807289 0.0807289 0.0807289 )
2 H tau( 2) = ( -0.0807289 -0.0807289 0.0807289 )
3 H tau( 3) = ( 0.0807289 -0.0807289 -0.0807289 )
4 H tau( 4) = ( -0.0807289 0.0807289 -0.0807289 )
5 C tau( 5) = ( 0.0000000 0.0000000 0.0000000 )
number of k points= 1
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000
Dense grid: 57051 G-vectors FFT dimensions: ( 48, 48, 48)
Estimated max dynamical RAM per process > 9.03Mb
Estimated total allocated dynamical RAM > 36.13Mb
Initial potential from superposition of free atoms
Check: negative starting charge= -0.004620
starting charge 7.99985, renormalised to 8.00000
negative rho (up, down): 4.620E-03 0.000E+00
Starting wfc are 8 randomized atomic wfcs
total cpu time spent up to now is 0.5 secs
per-process dynamical memory: 13.5 Mb
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta=0.50
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 2.0
negative rho (up, down): 6.281E-03 0.000E+00
total cpu time spent up to now is 0.6 secs
total energy = -15.82854886 Ry
Harris-Foulkes estimate = -16.28213775 Ry
estimated scf accuracy < 0.76942180 Ry
iteration # 2 ecut= 25.00 Ry beta=0.50
Davidson diagonalization with overlap
ethr = 9.62E-03, avg # of iterations = 2.0
negative rho (up, down): 6.337E-03 0.000E+00
total cpu time spent up to now is 0.6 secs
total energy = -15.99743766 Ry
Harris-Foulkes estimate = -16.01776857 Ry
estimated scf accuracy < 0.04912825 Ry
iteration # 3 ecut= 25.00 Ry beta=0.50
Davidson diagonalization with overlap
ethr = 6.14E-04, avg # of iterations = 2.0
negative rho (up, down): 8.618E-03 0.000E+00
total cpu time spent up to now is 0.7 secs
total energy = -15.99959139 Ry
Harris-Foulkes estimate = -16.00492495 Ry
estimated scf accuracy < 0.01252355 Ry
iteration # 4 ecut= 25.00 Ry beta=0.50
Davidson diagonalization with overlap
ethr = 1.57E-04, avg # of iterations = 2.0
negative rho (up, down): 7.756E-03 0.000E+00
total cpu time spent up to now is 0.8 secs
total energy = -16.00001122 Ry
Harris-Foulkes estimate = -16.00245728 Ry
estimated scf accuracy < 0.00551034 Ry
iteration # 5 ecut= 25.00 Ry beta=0.50
Davidson diagonalization with overlap
ethr = 6.89E-05, avg # of iterations = 1.0
negative rho (up, down): 7.782E-03 0.000E+00
total cpu time spent up to now is 0.8 secs
total energy = -16.00029538 Ry
Harris-Foulkes estimate = -16.00034009 Ry
estimated scf accuracy < 0.00025415 Ry
iteration # 6 ecut= 25.00 Ry beta=0.50
Davidson diagonalization with overlap
ethr = 3.18E-06, avg # of iterations = 3.0
negative rho (up, down): 7.868E-03 0.000E+00
total cpu time spent up to now is 0.9 secs
total energy = -16.00035807 Ry
Harris-Foulkes estimate = -16.00037516 Ry
estimated scf accuracy < 0.00004042 Ry
iteration # 7 ecut= 25.00 Ry beta=0.50
Davidson diagonalization with overlap
ethr = 5.05E-07, avg # of iterations = 2.0
negative rho (up, down): 7.884E-03 0.000E+00
total cpu time spent up to now is 1.0 secs
total energy = -16.00036288 Ry
Harris-Foulkes estimate = -16.00036503 Ry
estimated scf accuracy < 0.00000878 Ry
iteration # 8 ecut= 25.00 Ry beta=0.50
Davidson diagonalization with overlap
ethr = 1.10E-07, avg # of iterations = 2.0
negative rho (up, down): 7.882E-03 0.000E+00
total cpu time spent up to now is 1.0 secs
total energy = -16.00036267 Ry
Harris-Foulkes estimate = -16.00036399 Ry
estimated scf accuracy < 0.00000520 Ry
iteration # 9 ecut= 25.00 Ry beta=0.50
Davidson diagonalization with overlap
ethr = 6.51E-08, avg # of iterations = 1.0
negative rho (up, down): 7.884E-03 0.000E+00
total cpu time spent up to now is 1.1 secs
total energy = -16.00036209 Ry
Harris-Foulkes estimate = -16.00036273 Ry
estimated scf accuracy < 0.00000238 Ry
iteration # 10 ecut= 25.00 Ry beta=0.50
Davidson diagonalization with overlap
ethr = 2.98E-08, avg # of iterations = 1.0
negative rho (up, down): 7.886E-03 0.000E+00
total cpu time spent up to now is 1.2 secs
total energy = -16.00036217 Ry
Harris-Foulkes estimate = -16.00036225 Ry
estimated scf accuracy < 0.00000051 Ry
iteration # 11 ecut= 25.00 Ry beta=0.50
Davidson diagonalization with overlap
ethr = 6.33E-09, avg # of iterations = 1.0
negative rho (up, down): 7.889E-03 0.000E+00
total cpu time spent up to now is 1.2 secs
total energy = -16.00036213 Ry
Harris-Foulkes estimate = -16.00036219 Ry
estimated scf accuracy < 0.00000032 Ry
iteration # 12 ecut= 25.00 Ry beta=0.50
Davidson diagonalization with overlap
ethr = 4.00E-09, avg # of iterations = 2.0
negative rho (up, down): 7.892E-03 0.000E+00
total cpu time spent up to now is 1.3 secs
total energy = -16.00036217 Ry
Harris-Foulkes estimate = -16.00036216 Ry
estimated scf accuracy < 0.00000008 Ry
iteration # 13 ecut= 25.00 Ry beta=0.50
Davidson diagonalization with overlap
ethr = 1.04E-09, avg # of iterations = 1.0
negative rho (up, down): 7.897E-03 0.000E+00
total cpu time spent up to now is 1.4 secs
total energy = -16.00036215 Ry
Harris-Foulkes estimate = -16.00036217 Ry
estimated scf accuracy < 0.00000010 Ry
iteration # 14 ecut= 25.00 Ry beta=0.50
Davidson diagonalization with overlap
ethr = 1.04E-09, avg # of iterations = 1.0
negative rho (up, down): 7.907E-03 0.000E+00
total cpu time spent up to now is 1.4 secs
total energy = -16.00036214 Ry
Harris-Foulkes estimate = -16.00036215 Ry
estimated scf accuracy < 0.00000005 Ry
iteration # 15 ecut= 25.00 Ry beta=0.50
Davidson diagonalization with overlap
ethr = 6.22E-10, avg # of iterations = 1.0
negative rho (up, down): 7.904E-03 0.000E+00
total cpu time spent up to now is 1.5 secs
total energy = -16.00036214 Ry
Harris-Foulkes estimate = -16.00036215 Ry
estimated scf accuracy < 0.00000003 Ry
iteration # 16 ecut= 25.00 Ry beta=0.50
Davidson diagonalization with overlap
ethr = 3.18E-10, avg # of iterations = 1.0
negative rho (up, down): 7.901E-03 0.000E+00
total cpu time spent up to now is 1.6 secs
total energy = -16.00036215 Ry
Harris-Foulkes estimate = -16.00036214 Ry
estimated scf accuracy < 0.00000002 Ry
iteration # 17 ecut= 25.00 Ry beta=0.50
Davidson diagonalization with overlap
ethr = 2.40E-10, avg # of iterations = 1.0
negative rho (up, down): 7.905E-03 0.000E+00
total cpu time spent up to now is 1.6 secs
total energy = -16.00036216 Ry
Harris-Foulkes estimate = -16.00036215 Ry
estimated scf accuracy < 0.00000004 Ry
iteration # 18 ecut= 25.00 Ry beta=0.50
Davidson diagonalization with overlap
ethr = 2.40E-10, avg # of iterations = 1.0
negative rho (up, down): 7.903E-03 0.000E+00
total cpu time spent up to now is 1.7 secs
total energy = -16.00036218 Ry
Harris-Foulkes estimate = -16.00036216 Ry
estimated scf accuracy < 0.00000006 Ry
iteration # 19 ecut= 25.00 Ry beta=0.50
Davidson diagonalization with overlap
ethr = 2.40E-10, avg # of iterations = 2.0
negative rho (up, down): 7.911E-03 0.000E+00
total cpu time spent up to now is 1.8 secs
total energy = -16.00036214 Ry
Harris-Foulkes estimate = -16.00036218 Ry
estimated scf accuracy < 0.00000011 Ry
iteration # 20 ecut= 25.00 Ry beta=0.50
Davidson diagonalization with overlap
ethr = 2.40E-10, avg # of iterations = 3.0
negative rho (up, down): 7.912E-03 0.000E+00
total cpu time spent up to now is 1.8 secs
total energy = -16.00036214 Ry
Harris-Foulkes estimate = -16.00036215 Ry
estimated scf accuracy < 0.00000002 Ry
iteration # 21 ecut= 25.00 Ry beta=0.50
Davidson diagonalization with overlap
ethr = 2.27E-10, avg # of iterations = 1.0
negative rho (up, down): 7.905E-03 0.000E+00
total cpu time spent up to now is 1.9 secs
total energy = -16.00036214 Ry
Harris-Foulkes estimate = -16.00036214 Ry
estimated scf accuracy < 0.00000001 Ry
iteration # 22 ecut= 25.00 Ry beta=0.50
Davidson diagonalization with overlap
ethr = 1.29E-10, avg # of iterations = 2.0
negative rho (up, down): 7.905E-03 0.000E+00
total cpu time spent up to now is 2.0 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 7123 PWs) bands (ev):
-16.4340 -8.9763 -8.9763 -8.9763
highest occupied level (ev): -8.9763
! total energy = -16.00036214 Ry
Harris-Foulkes estimate = -16.00036214 Ry
estimated scf accuracy < 3.8E-10 Ry
The total energy is the sum of the following terms:
one-electron contribution = -35.04004096 Ry
hartree contribution = 18.32674272 Ry
xc contribution = -6.11312708 Ry
ewald contribution = 6.82606317 Ry
convergence has been achieved in 22 iterations
Forces acting on atoms (Cartesian axes, Ry/au):
atom 1 type 1 force = 0.00000465 0.00000465 0.00000465
atom 2 type 1 force = -0.00000465 -0.00000465 0.00000465
atom 3 type 1 force = 0.00000465 -0.00000465 -0.00000465
atom 4 type 1 force = -0.00000465 0.00000465 -0.00000465
atom 5 type 2 force = 0.00000000 0.00000000 0.00000000
Total force = 0.000016 Total SCF correction = 0.000012
SCF correction compared to forces is large: reduce conv_thr to get better values
Writing output data file ch4.save
init_run : 0.38s CPU 0.43s WALL ( 1 calls)
electrons : 1.37s CPU 1.48s WALL ( 1 calls)
forces : 0.06s CPU 0.06s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.01s CPU 0.01s WALL ( 1 calls)
potinit : 0.02s CPU 0.03s WALL ( 1 calls)
Called by electrons:
c_bands : 0.34s CPU 0.37s WALL ( 22 calls)
sum_band : 0.47s CPU 0.51s WALL ( 22 calls)
v_of_rho : 0.11s CPU 0.12s WALL ( 23 calls)
newd : 0.31s CPU 0.33s WALL ( 23 calls)
mix_rho : 0.14s CPU 0.15s WALL ( 22 calls)
Called by c_bands:
init_us_2 : 0.02s CPU 0.03s WALL ( 45 calls)
cegterg : 0.32s CPU 0.34s WALL ( 22 calls)
Called by sum_band:
sum_band:bec : 0.00s CPU 0.00s WALL ( 22 calls)
addusdens : 0.35s CPU 0.35s WALL ( 22 calls)
Called by *egterg:
h_psi : 0.26s CPU 0.29s WALL ( 58 calls)
s_psi : 0.02s CPU 0.01s WALL ( 58 calls)
g_psi : 0.00s CPU 0.00s WALL ( 35 calls)
cdiaghg : 0.00s CPU 0.00s WALL ( 57 calls)
Called by h_psi:
h_psi:pot : 0.26s CPU 0.28s WALL ( 58 calls)
h_psi:calbec : 0.01s CPU 0.02s WALL ( 58 calls)
vloc_psi : 0.24s CPU 0.26s WALL ( 58 calls)
add_vuspsi : 0.01s CPU 0.01s WALL ( 58 calls)
General routines
calbec : 0.02s CPU 0.02s WALL ( 84 calls)
fft : 0.12s CPU 0.15s WALL ( 139 calls)
fftw : 0.25s CPU 0.28s WALL ( 542 calls)
davcio : 0.00s CPU 0.00s WALL ( 1 calls)
Parallel routines
fft_scatter : 0.12s CPU 0.14s WALL ( 681 calls)
PWSCF : 1.96s CPU 2.14s WALL
This run was terminated on: 10:59:59 7Dec2016
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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