mirror of https://gitlab.com/QEF/q-e.git
383 lines
14 KiB
Plaintext
383 lines
14 KiB
Plaintext
|
|
Program PWSCF v.6.0 (svn rev. 13188) starts on 6Dec2016 at 17:41:16
|
|
|
|
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
|
|
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
|
|
|
|
IMPORTANT: XC functional enforced from input :
|
|
Exchange-correlation = HSE ( 1 4 12 4 0 0)
|
|
EXX-fraction = 0.25
|
|
Any further DFT definition will be discarded
|
|
Please, verify this is what you really want
|
|
|
|
|
|
gamma-point specific algorithms are used
|
|
Message from routine setup :
|
|
BEWARE: nonlinear core correction is not consistent with hybrid XC
|
|
|
|
Subspace diagonalization in iterative solution of the eigenvalue problem:
|
|
a serial algorithm will be used
|
|
|
|
EXX: grid of k+q points same as grid of k-points
|
|
|
|
Parallelization info
|
|
--------------------
|
|
sticks: dense smooth PW G-vecs: dense smooth PW
|
|
Min 917 917 227 41757 41757 5201
|
|
Max 920 920 230 41764 41764 5206
|
|
Sum 3673 3673 917 167037 167037 20815
|
|
|
|
|
|
|
|
bravais-lattice index = 1
|
|
lattice parameter (alat) = 12.0000 a.u.
|
|
unit-cell volume = 1728.0000 (a.u.)^3
|
|
number of atoms/cell = 2
|
|
number of atomic types = 1
|
|
number of electrons = 10.00
|
|
number of Kohn-Sham states= 8
|
|
kinetic-energy cutoff = 80.0000 Ry
|
|
charge density cutoff = 320.0000 Ry
|
|
cutoff for Fock operator = 320.0000 Ry
|
|
convergence threshold = 1.0E-04
|
|
mixing beta = 0.7000
|
|
number of iterations used = 8 plain mixing
|
|
Exchange-correlation = HSE ( 1 4 12 4 0 0)
|
|
EXX-fraction = 0.25
|
|
|
|
celldm(1)= 12.000000 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 read from file:
|
|
/home/pietro/espresso-svn/Examples/PW/EXX_example/Pseudo/NPBE1nlcc.RRKJ3
|
|
MD5 check sum: 8c9de74fd816ad51f11d6d02916f6c56
|
|
Pseudo is Norm-conserving + core correction, Zval = 5.0
|
|
RRKJ3 norm-conserving PP, generated by Andrea Dal Corso code
|
|
Using radial grid of 1085 points, 4 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 0
|
|
l(3) = 1
|
|
l(4) = 1
|
|
|
|
atomic species valence mass pseudopotential
|
|
N 5.00 16.00000 ( 1.00)
|
|
|
|
12 Sym. Ops., with inversion, found
|
|
|
|
|
|
|
|
Cartesian axes
|
|
|
|
site n. atom positions (alat units)
|
|
1 N tau( 1) = ( 0.0499045 0.0499045 0.0499045 )
|
|
2 N tau( 2) = ( -0.0499045 -0.0499045 -0.0499045 )
|
|
|
|
number of k points= 1
|
|
cart. coord. in units 2pi/alat
|
|
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000
|
|
|
|
Dense grid: 83519 G-vectors FFT dimensions: ( 72, 72, 72)
|
|
|
|
Estimated max dynamical RAM per process > 57.80Mb
|
|
|
|
Estimated total allocated dynamical RAM > 231.20Mb
|
|
|
|
Check: negative/imaginary core charge= -0.000107 0.000000
|
|
|
|
Initial potential from superposition of free atoms
|
|
|
|
starting charge 9.99999, renormalised to 10.00000
|
|
|
|
negative rho (up, down): 3.460E-05 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: 23.0 Mb
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 80.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-02, avg # of iterations = 7.0
|
|
|
|
negative rho (up, down): 5.276E-06 0.000E+00
|
|
|
|
total cpu time spent up to now is 0.9 secs
|
|
|
|
k = 0.0000 0.0000 0.0000 band energies (ev):
|
|
|
|
-30.5763 -14.4397 -12.6922 -12.6920 -11.6511 -2.7984 -2.7981 -1.2792
|
|
|
|
highest occupied, lowest unoccupied level (ev): -11.6511 -2.7984
|
|
|
|
total energy = -42.85244531 Ry
|
|
Harris-Foulkes estimate = -42.94329278 Ry
|
|
estimated scf accuracy < 0.14894834 Ry
|
|
|
|
iteration # 2 ecut= 80.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.49E-03, avg # of iterations = 2.0
|
|
|
|
negative rho (up, down): 1.228E-08 0.000E+00
|
|
|
|
total cpu time spent up to now is 1.2 secs
|
|
|
|
k = 0.0000 0.0000 0.0000 band energies (ev):
|
|
|
|
-26.9661 -12.3417 -10.3686 -10.3686 -9.1630 -1.2160 -0.8778 -0.8776
|
|
|
|
highest occupied, lowest unoccupied level (ev): -9.1630 -1.2160
|
|
|
|
total energy = -42.87860402 Ry
|
|
Harris-Foulkes estimate = -42.88433601 Ry
|
|
estimated scf accuracy < 0.00975101 Ry
|
|
|
|
iteration # 3 ecut= 80.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 9.75E-05, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 1.4 secs
|
|
|
|
k = 0.0000 0.0000 0.0000 band energies (ev):
|
|
|
|
-27.7971 -12.8584 -11.0274 -11.0274 -9.6949 -1.4054 -1.4054 -1.2307
|
|
|
|
highest occupied, lowest unoccupied level (ev): -9.6949 -1.4054
|
|
|
|
total energy = -42.88040410 Ry
|
|
Harris-Foulkes estimate = -42.88063547 Ry
|
|
estimated scf accuracy < 0.00048222 Ry
|
|
|
|
iteration # 4 ecut= 80.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.82E-06, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 1.7 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 10408 PWs) bands (ev):
|
|
|
|
-27.6553 -12.7754 -10.9480 -10.9480 -9.5883 -1.3414 -1.3413 -1.2268
|
|
|
|
highest occupied, lowest unoccupied level (ev): -9.5883 -1.3414
|
|
|
|
! total energy = -42.88046688 Ry
|
|
Harris-Foulkes estimate = -42.88047066 Ry
|
|
estimated scf accuracy < 0.00000622 Ry
|
|
|
|
convergence has been achieved in 4 iterations
|
|
|
|
EXX: now go back to refine exchange calculation
|
|
|
|
total cpu time spent up to now is 2.2 secs
|
|
|
|
per-process dynamical memory: 29.7 Mb
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 80.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.82E-06, avg # of iterations = 5.0
|
|
|
|
total cpu time spent up to now is 4.5 secs
|
|
|
|
k = 0.0000 0.0000 0.0000 band energies (ev):
|
|
|
|
-30.4725 -14.4825 -12.0097 -12.0097 -10.9909 -1.0074 -0.3789 -0.3789
|
|
|
|
highest occupied, lowest unoccupied level (ev): -10.9909 -1.0074
|
|
|
|
total energy = -42.06835509 Ry
|
|
Harris-Foulkes estimate = -42.06889434 Ry
|
|
estimated scf accuracy < 0.00092576 Ry
|
|
|
|
iteration # 2 ecut= 80.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 9.26E-06, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 5.9 secs
|
|
|
|
k = 0.0000 0.0000 0.0000 band energies (ev):
|
|
|
|
-30.5723 -14.5836 -12.0946 -12.0946 -11.0974 -1.0091 -0.4563 -0.4563
|
|
|
|
highest occupied, lowest unoccupied level (ev): -11.0974 -1.0091
|
|
|
|
total energy = -42.06846719 Ry
|
|
Harris-Foulkes estimate = -42.06853238 Ry
|
|
estimated scf accuracy < 0.00011923 Ry
|
|
|
|
iteration # 3 ecut= 80.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.19E-06, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 7.4 secs
|
|
|
|
k = 0.0000 0.0000 0.0000 band energies (ev):
|
|
|
|
-30.5043 -14.5364 -12.0432 -12.0432 -11.0463 -1.0082 -0.4185 -0.4185
|
|
|
|
highest occupied, lowest unoccupied level (ev): -11.0463 -1.0082
|
|
|
|
total energy = -42.06848570 Ry
|
|
Harris-Foulkes estimate = -42.06853399 Ry
|
|
estimated scf accuracy < 0.00010731 Ry
|
|
|
|
iteration # 4 ecut= 80.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.07E-06, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 8.7 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 10408 PWs) bands (ev):
|
|
|
|
-30.4998 -14.5312 -12.0391 -12.0391 -11.0414 -1.0081 -0.4152 -0.4152
|
|
|
|
highest occupied, lowest unoccupied level (ev): -11.0414 -1.0081
|
|
|
|
! total energy = -42.06850931 Ry
|
|
Harris-Foulkes estimate = -42.06851321 Ry
|
|
estimated scf accuracy < 0.00000660 Ry
|
|
|
|
convergence has been achieved in 4 iterations
|
|
|
|
total energy = -42.06871554 Ry
|
|
Harris-Foulkes estimate = -42.06871944 Ry
|
|
est. exchange err (dexx) = 0.00020623 Ry
|
|
- averaged Fock potential = 3.86910504 Ry
|
|
+ Fock energy = -1.93565370 Ry
|
|
|
|
EXX: now go back to refine exchange calculation
|
|
|
|
total cpu time spent up to now is 9.1 secs
|
|
|
|
per-process dynamical memory: 26.8 Mb
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 80.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.07E-06, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 10.6 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 10408 PWs) bands (ev):
|
|
|
|
-30.5168 -14.5418 -12.0399 -12.0399 -11.0593 -1.0081 -0.4070 -0.4070
|
|
|
|
highest occupied, lowest unoccupied level (ev): -11.0593 -1.0081
|
|
|
|
! total energy = -42.06871144 Ry
|
|
Harris-Foulkes estimate = -42.06874195 Ry
|
|
estimated scf accuracy < 0.00003918 Ry
|
|
|
|
convergence has been achieved in 1 iterations
|
|
|
|
!! total energy = -42.06871688 Ry
|
|
Harris-Foulkes estimate = -42.06874740 Ry
|
|
est. exchange err (dexx) = 0.00000545 Ry
|
|
- averaged Fock potential = 3.87156881 Ry
|
|
+ Fock energy = -1.93592055 Ry
|
|
|
|
EXX self-consistency reached
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = -0.02264163 -0.02264163 -0.02264163
|
|
atom 2 type 1 force = 0.02264163 0.02264163 0.02264163
|
|
|
|
Total force = 0.055460 Total SCF correction = 0.013960
|
|
SCF correction compared to forces is large: reduce conv_thr to get better values
|
|
|
|
Writing output data file n2.save
|
|
|
|
init_run : 0.35s CPU 0.45s WALL ( 1 calls)
|
|
electrons : 7.44s CPU 9.29s WALL ( 3 calls)
|
|
forces : 0.32s CPU 0.41s WALL ( 1 calls)
|
|
|
|
Called by init_run:
|
|
wfcinit : 0.03s CPU 0.04s WALL ( 1 calls)
|
|
potinit : 0.15s CPU 0.20s WALL ( 1 calls)
|
|
|
|
Called by electrons:
|
|
c_bands : 5.50s CPU 6.92s WALL ( 9 calls)
|
|
sum_band : 0.19s CPU 0.26s WALL ( 9 calls)
|
|
v_of_rho : 1.96s CPU 2.35s WALL ( 11 calls)
|
|
mix_rho : 0.05s CPU 0.06s WALL ( 9 calls)
|
|
|
|
Called by c_bands:
|
|
init_us_2 : 0.02s CPU 0.02s WALL ( 24 calls)
|
|
regterg : 5.46s CPU 6.90s WALL ( 9 calls)
|
|
|
|
Called by sum_band:
|
|
|
|
Called by *egterg:
|
|
h_psi : 5.36s CPU 6.78s WALL ( 36 calls)
|
|
g_psi : 0.00s CPU 0.00s WALL ( 26 calls)
|
|
rdiaghg : 0.01s CPU 0.01s WALL ( 33 calls)
|
|
|
|
Called by h_psi:
|
|
h_psi:pot : 0.66s CPU 0.86s WALL ( 36 calls)
|
|
h_psi:calbec : 0.05s CPU 0.05s WALL ( 36 calls)
|
|
vloc_psi : 0.59s CPU 0.78s WALL ( 36 calls)
|
|
add_vuspsi : 0.02s CPU 0.02s WALL ( 36 calls)
|
|
|
|
General routines
|
|
calbec : 0.06s CPU 0.07s WALL ( 45 calls)
|
|
fft : 0.66s CPU 1.03s WALL ( 126 calls)
|
|
fftw : 0.60s CPU 0.81s WALL ( 264 calls)
|
|
fftc : 3.57s CPU 4.64s WALL ( 765 calls)
|
|
fftcw : 0.53s CPU 0.69s WALL ( 197 calls)
|
|
davcio : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
|
|
Parallel routines
|
|
fft_scatter : 2.73s CPU 4.20s WALL ( 1352 calls)
|
|
|
|
EXX routines
|
|
exx_grid : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
exxinit : 0.08s CPU 0.09s WALL ( 3 calls)
|
|
vexx : 4.70s CPU 5.92s WALL ( 18 calls)
|
|
exxenergy : 0.60s CPU 0.74s WALL ( 5 calls)
|
|
|
|
PWSCF : 9.14s CPU 11.41s WALL
|
|
|
|
|
|
This run was terminated on: 17:41:27 6Dec2016
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|