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quantum-espresso/PW/examples/EXX_example/reference/n.gaupbe.1nlcc.out-80

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Program PWSCF v.6.0 (svn rev. 13188) starts on 6Dec2016 at 17:42: 1
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 = GAUPBE ( 1 4 20 4 0 0)
EXX-fraction = 0.24
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
Message from routine setup:
the system is metallic, specify occupations
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 = 1
number of atomic types = 1
number of electrons = 5.00 (up: 4.00, down: 1.00)
number of Kohn-Sham states= 4
kinetic-energy cutoff = 80.0000 Ry
charge density cutoff = 320.0000 Ry
cutoff for Fock operator = 320.0000 Ry
convergence threshold = 5.0E-05
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = GAUPBE ( 1 4 20 4 0 0)
EXX-fraction = 0.24
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)
Starting magnetic structure
atomic species magnetization
N 0.200
No symmetry found
Cartesian axes
site n. atom positions (alat units)
1 N tau( 1) = ( 0.0157477 0.0314954 0.0472432 )
number of k points= 1
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 1.0000000
Dense grid: 83519 G-vectors FFT dimensions: ( 72, 72, 72)
Estimated max dynamical RAM per process > 66.92Mb
Estimated total allocated dynamical RAM > 267.69Mb
Generating pointlists ...
new r_m : 0.4125 (alat units) 4.9500 (a.u.) for type 1
Check: negative/imaginary core charge= -0.000076 0.000000
Initial potential from superposition of free atoms
starting charge 4.99999, renormalised to 5.00000
negative rho (up, down): 3.083E-05 2.055E-05
Starting wfc are 4 randomized atomic wfcs
total cpu time spent up to now is 0.7 secs
per-process dynamical memory: 26.4 Mb
Self-consistent Calculation
iteration # 1 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 1.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 9.95E-04, avg # of iterations = 1.0
negative rho (up, down): 2.150E-06 5.804E-06
total cpu time spent up to now is 1.4 secs
------ SPIN UP ------------
k = 0.0000 0.0000 0.0000 band energies (ev):
-18.8117 -7.2739 -7.2729 -7.2724
------ SPIN DOWN ----------
k = 0.0000 0.0000 0.0000 band energies (ev):
-17.2469 -5.8696 -5.8682 -5.8667
highest occupied, lowest unoccupied level (ev): -7.2724 -5.8696
total energy = -21.04685472 Ry
Harris-Foulkes estimate = -20.95215104 Ry
estimated scf accuracy < 0.05055046 Ry
total magnetization = 3.00 Bohr mag/cell
absolute magnetization = 3.00 Bohr mag/cell
iteration # 2 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.01E-03, avg # of iterations = 1.0
negative rho (up, down): 1.792E-09 4.248E-07
total cpu time spent up to now is 1.8 secs
------ SPIN UP ------------
k = 0.0000 0.0000 0.0000 band energies (ev):
-19.5255 -7.9579 -7.9563 -7.9548
------ SPIN DOWN ----------
k = 0.0000 0.0000 0.0000 band energies (ev):
-15.8577 -4.6066 -4.6032 -4.6004
highest occupied, lowest unoccupied level (ev): -7.9548 -4.6066
total energy = -21.05948788 Ry
Harris-Foulkes estimate = -21.04866564 Ry
estimated scf accuracy < 0.00699525 Ry
total magnetization = 3.00 Bohr mag/cell
absolute magnetization = 3.00 Bohr mag/cell
iteration # 3 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.40E-04, avg # of iterations = 1.5
negative rho (up, down): 3.474E-10 4.228E-08
total cpu time spent up to now is 2.3 secs
------ SPIN UP ------------
k = 0.0000 0.0000 0.0000 band energies (ev):
-19.4398 -7.8728 -7.8714 -7.8699
------ SPIN DOWN ----------
k = 0.0000 0.0000 0.0000 band energies (ev):
-14.7211 -3.6097 -3.6071 -3.6032
highest occupied, lowest unoccupied level (ev): -7.8699 -3.6097
total energy = -21.05997047 Ry
Harris-Foulkes estimate = -21.06006058 Ry
estimated scf accuracy < 0.00014214 Ry
total magnetization = 3.00 Bohr mag/cell
absolute magnetization = 3.00 Bohr mag/cell
iteration # 4 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.84E-06, avg # of iterations = 2.0
Magnetic moment per site:
atom: 1 charge: 4.9964 magn: 2.9970 constr: 0.0000
total cpu time spent up to now is 2.8 secs
End of self-consistent calculation
------ SPIN UP ------------
k = 0.0000 0.0000 0.0000 ( 10408 PWs) bands (ev):
-19.5226 -7.9519 -7.9506 -7.9491
------ SPIN DOWN ----------
k = 0.0000 0.0000 0.0000 ( 10408 PWs) bands (ev):
-14.8187 -3.6997 -3.6968 -3.6932
highest occupied, lowest unoccupied level (ev): -7.9491 -3.6997
! total energy = -21.05998810 Ry
Harris-Foulkes estimate = -21.06000723 Ry
estimated scf accuracy < 0.00000436 Ry
total magnetization = 3.00 Bohr mag/cell
absolute magnetization = 3.00 Bohr mag/cell
convergence has been achieved in 4 iterations
EXX: now go back to refine exchange calculation
total cpu time spent up to now is 3.4 secs
per-process dynamical memory: 30.8 Mb
Self-consistent Calculation
iteration # 1 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.84E-06, avg # of iterations = 3.5
total cpu time spent up to now is 5.0 secs
------ SPIN UP ------------
k = 0.0000 0.0000 0.0000 band energies (ev):
-22.9109 -10.2093 -10.2081 -10.2069
------ SPIN DOWN ----------
k = 0.0000 0.0000 0.0000 band energies (ev):
-16.9419 -2.8684 -2.8667 -2.8653
highest occupied, lowest unoccupied level (ev): -10.2069 -2.8684
total energy = -20.94724740 Ry
Harris-Foulkes estimate = -20.94839105 Ry
estimated scf accuracy < 0.00054119 Ry
total magnetization = 3.00 Bohr mag/cell
absolute magnetization = 3.00 Bohr mag/cell
iteration # 2 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.08E-05, avg # of iterations = 2.0
Magnetic moment per site:
atom: 1 charge: 4.9976 magn: 2.9980 constr: 0.0000
total cpu time spent up to now is 6.2 secs
End of self-consistent calculation
------ SPIN UP ------------
k = 0.0000 0.0000 0.0000 ( 10408 PWs) bands (ev):
-22.6613 -9.9679 -9.9667 -9.9655
------ SPIN DOWN ----------
k = 0.0000 0.0000 0.0000 ( 10408 PWs) bands (ev):
-16.6888 -2.6595 -2.6582 -2.6567
highest occupied, lowest unoccupied level (ev): -9.9655 -2.6595
! total energy = -20.94722214 Ry
Harris-Foulkes estimate = -20.94740089 Ry
estimated scf accuracy < 0.00004841 Ry
total magnetization = 3.00 Bohr mag/cell
absolute magnetization = 3.00 Bohr mag/cell
convergence has been achieved in 2 iterations
total energy = -20.94730494 Ry
Harris-Foulkes estimate = -20.94748368 Ry
est. exchange err (dexx) = 0.00008279 Ry
- averaged Fock potential = 1.62814740 Ry
+ Fock energy = -0.81671633 Ry
EXX: now go back to refine exchange calculation
total cpu time spent up to now is 6.5 secs
per-process dynamical memory: 33.0 Mb
Self-consistent Calculation
iteration # 1 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.08E-05, avg # of iterations = 1.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 5.50E-07, avg # of iterations = 1.0
Magnetic moment per site:
atom: 1 charge: 4.9977 magn: 2.9981 constr: 0.0000
total cpu time spent up to now is 8.0 secs
End of self-consistent calculation
------ SPIN UP ------------
k = 0.0000 0.0000 0.0000 ( 10408 PWs) bands (ev):
-22.7161 -10.0433 -10.0422 -10.0410
------ SPIN DOWN ----------
k = 0.0000 0.0000 0.0000 ( 10408 PWs) bands (ev):
-16.7614 -2.7038 -2.7025 -2.7012
highest occupied, lowest unoccupied level (ev): -10.0410 -2.7038
! total energy = -20.94719023 Ry
Harris-Foulkes estimate = -20.94734258 Ry
estimated scf accuracy < 0.00002964 Ry
total magnetization = 3.00 Bohr mag/cell
absolute magnetization = 3.00 Bohr mag/cell
convergence has been achieved in 1 iterations
!! total energy = -20.94719472 Ry
Harris-Foulkes estimate = -20.94734707 Ry
est. exchange err (dexx) = 0.00000448 Ry
- averaged Fock potential = 1.63466386 Ry
+ Fock energy = -0.81795201 Ry
EXX self-consistency reached
Forces acting on atoms (Cartesian axes, Ry/au):
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
Total force = 0.000000 Total SCF correction = 0.000089
Writing output data file n.save
init_run : 0.57s CPU 0.70s WALL ( 1 calls)
electrons : 5.43s CPU 6.54s WALL ( 3 calls)
forces : 0.43s CPU 0.48s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.02s CPU 0.05s WALL ( 1 calls)
potinit : 0.36s CPU 0.41s WALL ( 1 calls)
Called by electrons:
c_bands : 2.76s CPU 3.38s WALL ( 9 calls)
sum_band : 0.35s CPU 0.41s WALL ( 9 calls)
v_of_rho : 2.75s CPU 3.16s WALL ( 9 calls)
mix_rho : 0.08s CPU 0.10s WALL ( 9 calls)
Called by c_bands:
init_us_2 : 0.03s CPU 0.04s WALL ( 50 calls)
regterg : 2.74s CPU 3.35s WALL ( 18 calls)
Called by sum_band:
Called by *egterg:
h_psi : 2.70s CPU 3.32s WALL ( 48 calls)
g_psi : 0.00s CPU 0.00s WALL ( 28 calls)
rdiaghg : 0.00s CPU 0.00s WALL ( 38 calls)
Called by h_psi:
h_psi:pot : 0.54s CPU 0.67s WALL ( 48 calls)
h_psi:calbec : 0.01s CPU 0.02s WALL ( 48 calls)
vloc_psi : 0.53s CPU 0.64s WALL ( 48 calls)
add_vuspsi : 0.00s CPU 0.01s WALL ( 48 calls)
General routines
calbec : 0.03s CPU 0.03s WALL ( 66 calls)
fft : 0.97s CPU 1.28s WALL ( 202 calls)
fftw : 0.58s CPU 0.67s WALL ( 228 calls)
fftc : 1.49s CPU 1.91s WALL ( 315 calls)
fftcw : 0.46s CPU 0.61s WALL ( 164 calls)
davcio : 0.00s CPU 0.00s WALL ( 2 calls)
Parallel routines
fft_scatter : 1.79s CPU 2.60s WALL ( 909 calls)
EXX routines
exx_grid : 0.00s CPU 0.00s WALL ( 1 calls)
exxinit : 0.07s CPU 0.09s WALL ( 3 calls)
vexx : 2.16s CPU 2.65s WALL ( 23 calls)
exxenergy : 0.42s CPU 0.53s WALL ( 5 calls)
PWSCF : 7.40s CPU 8.87s WALL
This run was terminated on: 17:42:10 6Dec2016
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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