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Program PWSCF v.6.2 (svn rev. 13952M) starts on 25Oct2017 at 20:58:45
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);
"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
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
MPI processes distributed on 1 nodes
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) = 200000
Max angular momentum in pseudopotentials (lmaxx) = 3
file B.pbe-n-kjpaw_psl.0.1.UPF: wavefunction(s) 2P renormalized
file N.pbe-n-kjpaw_psl.0.1.UPF: wavefunction(s) 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 168 86 27 15432 5472 963
Max 169 88 28 15455 5478 974
Sum 673 349 109 61757 21901 3869
bravais-lattice index = 4
lattice parameter (alat) = 4.7419 a.u.
unit-cell volume = 397.0601 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 2
material density (g/cm^3) = 0.7004
number of electrons = 8.00
number of Kohn-Sham states= 4
kinetic-energy cutoff = 55.0000 Ry
charge density cutoff = 440.0000 Ry
convergence threshold = 1.0E-10
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = SLA PW PBX PBC ( 1 4 3 4 0 0)
celldm(1)= 4.741900 celldm(2)= 0.000000 celldm(3)= 4.300000
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
new unit-cell volume = 397.06011 a.u.^3 ( 58.83824 Ang^3 )
density = 0.70038 g/cm^3
CELL_PARAMETERS (alat= 4.74190000)
1.000000000 0.000000000 0.000000000
-0.500000000 0.866025404 0.000000000
0.000000000 0.000000000 4.300000000
ATOMIC_POSITIONS (alat)
B 0.000000000 0.288675135 0.000000000
N 0.000000000 -0.288675135 0.000000000
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 4.300000 )
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 0.232558 )
PseudoPot. # 1 for B read from file:
/home/paulatto/espresso/pseudo/B.pbe-n-kjpaw_psl.0.1.UPF
MD5 check sum: 92fadd7fada9510bd105ea601c5e9511
Pseudo is Projector augmented-wave + core cor, Zval = 3.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415
Shape of augmentation charge: BESSEL
Using radial grid of 1059 points, 4 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
Q(r) pseudized with 0 coefficients
PseudoPot. # 2 for N read from file:
/home/paulatto/espresso/pseudo/N.pbe-n-kjpaw_psl.0.1.UPF
MD5 check sum: 51b9062c40abfbed4b0465f1412b4c8b
Pseudo is Projector augmented-wave + core cor, Zval = 5.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415
Shape of augmentation charge: PSQ
Using radial grid of 1085 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
B 3.00 10.81000 B( 1.00)
N 5.00 14.00674 N( 1.00)
12 Sym. Ops. (no inversion) found ( 8 have fractional translation)
Cartesian axes
site n. atom positions (alat units)
1 B tau( 1) = ( 0.0000000 0.2886751 0.0000000 )
2 N tau( 2) = ( 0.0000000 -0.2886751 0.0000000 )
number of k points= 19
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0138889
k( 2) = ( 0.0000000 0.0962250 0.0000000), wk = 0.0833333
k( 3) = ( 0.0000000 0.1924501 0.0000000), wk = 0.0833333
k( 4) = ( 0.0000000 0.2886751 0.0000000), wk = 0.0833333
k( 5) = ( 0.0000000 0.3849002 0.0000000), wk = 0.0833333
k( 6) = ( 0.0000000 0.4811252 0.0000000), wk = 0.0833333
k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0416667
k( 8) = ( 0.0833333 0.1443376 0.0000000), wk = 0.0833333
k( 9) = ( 0.0833333 0.2405626 0.0000000), wk = 0.1666667
k( 10) = ( 0.0833333 0.3367877 0.0000000), wk = 0.1666667
k( 11) = ( 0.0833333 0.4330127 0.0000000), wk = 0.1666667
k( 12) = ( 0.0833333 0.5292377 0.0000000), wk = 0.1666667
k( 13) = ( 0.1666667 0.2886751 0.0000000), wk = 0.0833333
k( 14) = ( 0.1666667 0.3849002 0.0000000), wk = 0.1666667
k( 15) = ( 0.1666667 0.4811252 0.0000000), wk = 0.1666667
k( 16) = ( 0.1666667 0.5773503 0.0000000), wk = 0.0833333
k( 17) = ( 0.2500000 0.4330127 0.0000000), wk = 0.0833333
k( 18) = ( 0.2500000 0.5292377 0.0000000), wk = 0.1666667
k( 19) = ( 0.3333333 0.5773503 0.0000000), wk = 0.0277778
Dense grid: 61757 G-vectors FFT dimensions: ( 32, 32, 144)
Smooth grid: 21901 G-vectors FFT dimensions: ( 24, 24, 100)
Estimated max dynamical RAM per process > 21.46 MB
Estimated total dynamical RAM > 85.82 MB
----2D----2D----2D----2D----2D----2D----2D----2D----2D----2D----2D----2D
The code is running with the 2D cutoff
Please refer to:
Sohier, T., Calandra, M., & Mauri, F. (2017),
Density functional perturbation theory for gated two-dimensional heterostructu
res:
Theoretical developments and application to flexural phonons in graphene.
Physical Review B, 96(7), 75448. https://doi.org/10.1103/PhysRevB.96.075448
----2D----2D----2D----2D----2D----2D----2D----2D----2D----2D----2D----2D
Check: negative/imaginary core charge= -0.000002 0.000000
Initial potential from superposition of free atoms
starting charge 7.99971, renormalised to 8.00000
negative rho (up, down): 1.752E-06 0.000E+00
Starting wfc are 8 randomized atomic wfcs
Checking if some PAW data can be deallocated...
total cpu time spent up to now is 1.2 secs
Self-consistent Calculation
iteration # 1 ecut= 55.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 3.0
negative rho (up, down): 2.467E-08 0.000E+00
total cpu time spent up to now is 1.6 secs
total energy = -39.71252387 Ry
Harris-Foulkes estimate = -40.00331572 Ry
estimated scf accuracy < 0.42243017 Ry
iteration # 2 ecut= 55.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.28E-03, avg # of iterations = 3.3
negative rho (up, down): 5.210E-08 0.000E+00
total cpu time spent up to now is 1.9 secs
total energy = -39.82029101 Ry
Harris-Foulkes estimate = -39.94185880 Ry
estimated scf accuracy < 0.23187379 Ry
iteration # 3 ecut= 55.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.90E-03, avg # of iterations = 2.9
negative rho (up, down): 7.907E-06 0.000E+00
total cpu time spent up to now is 2.2 secs
total energy = -39.85335224 Ry
Harris-Foulkes estimate = -39.85898221 Ry
estimated scf accuracy < 0.00842986 Ry
iteration # 4 ecut= 55.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.05E-04, avg # of iterations = 4.2
negative rho (up, down): 5.748E-06 0.000E+00
total cpu time spent up to now is 2.6 secs
total energy = -39.86930602 Ry
Harris-Foulkes estimate = -39.87759444 Ry
estimated scf accuracy < 0.02637482 Ry
iteration # 5 ecut= 55.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.05E-04, avg # of iterations = 1.3
negative rho (up, down): 7.220E-06 0.000E+00
total cpu time spent up to now is 2.9 secs
total energy = -39.86862443 Ry
Harris-Foulkes estimate = -39.87008363 Ry
estimated scf accuracy < 0.01004008 Ry
iteration # 6 ecut= 55.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.05E-04, avg # of iterations = 1.2
negative rho (up, down): 1.322E-05 0.000E+00
total cpu time spent up to now is 3.2 secs
total energy = -39.86531598 Ry
Harris-Foulkes estimate = -39.86914982 Ry
estimated scf accuracy < 0.00628071 Ry
iteration # 7 ecut= 55.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 7.85E-05, avg # of iterations = 3.5
negative rho (up, down): 1.245E-05 0.000E+00
total cpu time spent up to now is 3.5 secs
total energy = -39.86854068 Ry
Harris-Foulkes estimate = -39.87003076 Ry
estimated scf accuracy < 0.00346945 Ry
iteration # 8 ecut= 55.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.34E-05, avg # of iterations = 1.8
negative rho (up, down): 1.200E-05 0.000E+00
total cpu time spent up to now is 3.8 secs
total energy = -39.86878604 Ry
Harris-Foulkes estimate = -39.86889332 Ry
estimated scf accuracy < 0.00045536 Ry
iteration # 9 ecut= 55.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.69E-06, avg # of iterations = 3.1
negative rho (up, down): 1.207E-05 0.000E+00
total cpu time spent up to now is 4.2 secs
total energy = -39.86900282 Ry
Harris-Foulkes estimate = -39.86899027 Ry
estimated scf accuracy < 0.00002427 Ry
iteration # 10 ecut= 55.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.03E-07, avg # of iterations = 3.1
negative rho (up, down): 1.279E-05 0.000E+00
total cpu time spent up to now is 4.5 secs
total energy = -39.86899842 Ry
Harris-Foulkes estimate = -39.86901273 Ry
estimated scf accuracy < 0.00004182 Ry
iteration # 11 ecut= 55.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.03E-07, avg # of iterations = 2.1
negative rho (up, down): 1.340E-05 0.000E+00
total cpu time spent up to now is 4.8 secs
total energy = -39.86924635 Ry
Harris-Foulkes estimate = -39.86900080 Ry
estimated scf accuracy < 0.00001406 Ry
iteration # 12 ecut= 55.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.76E-07, avg # of iterations = 6.8
negative rho (up, down): 1.265E-05 0.000E+00
total cpu time spent up to now is 5.2 secs
total energy = -39.86841149 Ry
Harris-Foulkes estimate = -39.86948302 Ry
estimated scf accuracy < 0.00159637 Ry
iteration # 13 ecut= 55.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.76E-07, avg # of iterations = 8.1
negative rho (up, down): 1.313E-05 0.000E+00
total cpu time spent up to now is 5.8 secs
total energy = -39.86924175 Ry
Harris-Foulkes estimate = -39.86924626 Ry
estimated scf accuracy < 0.00079888 Ry
iteration # 14 ecut= 55.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.76E-07, avg # of iterations = 1.0
negative rho (up, down): 1.331E-05 0.000E+00
total cpu time spent up to now is 6.0 secs
total energy = -39.86892608 Ry
Harris-Foulkes estimate = -39.86924182 Ry
estimated scf accuracy < 0.00079747 Ry
iteration # 15 ecut= 55.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.76E-07, avg # of iterations = 6.5
negative rho (up, down): 1.320E-05 0.000E+00
total cpu time spent up to now is 6.5 secs
total energy = -39.86900247 Ry
Harris-Foulkes estimate = -39.86901179 Ry
estimated scf accuracy < 0.00004381 Ry
iteration # 16 ecut= 55.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.76E-07, avg # of iterations = 1.7
negative rho (up, down): 1.317E-05 0.000E+00
total cpu time spent up to now is 6.8 secs
total energy = -39.86900012 Ry
Harris-Foulkes estimate = -39.86900356 Ry
estimated scf accuracy < 0.00002018 Ry
iteration # 17 ecut= 55.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.76E-07, avg # of iterations = 1.1
negative rho (up, down): 1.318E-05 0.000E+00
total cpu time spent up to now is 7.0 secs
total energy = -39.86899724 Ry
Harris-Foulkes estimate = -39.86900076 Ry
estimated scf accuracy < 0.00001250 Ry
iteration # 18 ecut= 55.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.56E-07, avg # of iterations = 2.6
negative rho (up, down): 1.318E-05 0.000E+00
total cpu time spent up to now is 7.3 secs
total energy = -39.86899833 Ry
Harris-Foulkes estimate = -39.86899909 Ry
estimated scf accuracy < 0.00000181 Ry
iteration # 19 ecut= 55.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.27E-08, avg # of iterations = 3.2
negative rho (up, down): 1.317E-05 0.000E+00
total cpu time spent up to now is 7.7 secs
total energy = -39.86899981 Ry
Harris-Foulkes estimate = -39.86899990 Ry
estimated scf accuracy < 0.00000025 Ry
iteration # 20 ecut= 55.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.11E-09, avg # of iterations = 2.0
negative rho (up, down): 1.317E-05 0.000E+00
total cpu time spent up to now is 8.0 secs
total energy = -39.86899982 Ry
Harris-Foulkes estimate = -39.86899984 Ry
estimated scf accuracy < 0.00000009 Ry
iteration # 21 ecut= 55.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.15E-09, avg # of iterations = 1.8
negative rho (up, down): 1.317E-05 0.000E+00
total cpu time spent up to now is 8.2 secs
total energy = -39.86899980 Ry
Harris-Foulkes estimate = -39.86899983 Ry
estimated scf accuracy < 0.00000004 Ry
iteration # 22 ecut= 55.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.57E-10, avg # of iterations = 3.2
negative rho (up, down): 1.316E-05 0.000E+00
total cpu time spent up to now is 8.6 secs
total energy = -39.86899982 Ry
Harris-Foulkes estimate = -39.86899984 Ry
estimated scf accuracy < 0.00000003 Ry
iteration # 23 ecut= 55.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.33E-10, avg # of iterations = 2.5
negative rho (up, down): 1.317E-05 0.000E+00
total cpu time spent up to now is 8.9 secs
total energy = -39.86899983 Ry
Harris-Foulkes estimate = -39.86899983 Ry
estimated scf accuracy < 1.1E-09 Ry
iteration # 24 ecut= 55.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.43E-11, avg # of iterations = 4.0
negative rho (up, down): 1.316E-05 0.000E+00
total cpu time spent up to now is 9.3 secs
total energy = -39.86899983 Ry
Harris-Foulkes estimate = -39.86899983 Ry
estimated scf accuracy < 1.5E-10 Ry
iteration # 25 ecut= 55.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.91E-12, avg # of iterations = 3.4
negative rho (up, down): 1.316E-05 0.000E+00
total cpu time spent up to now is 9.7 secs
total energy = -39.86899983 Ry
Harris-Foulkes estimate = -39.86899983 Ry
estimated scf accuracy < 2.1E-10 Ry
iteration # 26 ecut= 55.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.91E-12, avg # of iterations = 3.0
negative rho (up, down): 1.316E-05 0.000E+00
total cpu time spent up to now is 10.0 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 2761 PWs) bands (ev):
-23.4472 -11.0291 -7.1657 -7.1657
k = 0.0000 0.0962 0.0000 ( 2765 PWs) bands (ev):
-23.3142 -10.8505 -7.7229 -7.4220
k = 0.0000 0.1925 0.0000 ( 2756 PWs) bands (ev):
-22.9227 -10.3229 -9.1278 -8.0464
k = 0.0000 0.2887 0.0000 ( 2740 PWs) bands (ev):
-22.2997 -10.9064 -9.4764 -8.7705
k = 0.0000 0.3849 0.0000 ( 2740 PWs) bands (ev):
-21.5143 -12.6773 -9.3927 -8.3883
k = 0.0000 0.4811 0.0000 ( 2722 PWs) bands (ev):
-20.7431 -14.0934 -9.8009 -7.2728
k = 0.0000-0.5774 0.0000 ( 2728 PWs) bands (ev):
-20.3803 -14.6791 -9.9422 -6.7138
k = 0.0833 0.1443 0.0000 ( 2755 PWs) bands (ev):
-23.0518 -10.4973 -8.6365 -7.9300
k = 0.0833 0.2406 0.0000 ( 2755 PWs) bands (ev):
-22.5432 -10.1178 -9.8087 -8.7163
k = 0.0833 0.3368 0.0000 ( 2741 PWs) bands (ev):
-21.8326 -11.8280 -9.4595 -8.8338
k = 0.0833 0.4330 0.0000 ( 2731 PWs) bands (ev):
-21.0305 -13.4098 -10.0082 -7.6996
k = 0.0833 0.5292 0.0000 ( 2721 PWs) bands (ev):
-20.4115 -14.4484 -10.2958 -6.7702
k = 0.1667 0.2887 0.0000 ( 2745 PWs) bands (ev):
-21.9428 -11.3255 -9.7309 -8.9871
k = 0.1667 0.3849 0.0000 ( 2725 PWs) bands (ev):
-21.1936 -12.6731 -10.5949 -7.9384
k = 0.1667 0.4811 0.0000 ( 2726 PWs) bands (ev):
-20.4713 -13.8567 -11.1142 -6.8761
k = 0.1667 0.5774 0.0000 ( 2724 PWs) bands (ev):
-20.1390 -14.3603 -11.2851 -6.3513
k = 0.2500 0.4330 0.0000 ( 2726 PWs) bands (ev):
-20.5001 -13.3969 -11.6794 -6.9261
k = 0.2500 0.5292 0.0000 ( 2714 PWs) bands (ev):
-19.9961 -13.9087 -12.2874 -6.1334
k = 0.3333 0.5774 0.0000 ( 2736 PWs) bands (ev):
-19.8042 -13.6902 -12.9717 -5.8138
highest occupied level (ev): -5.8138
! total energy = -39.86899983 Ry
Harris-Foulkes estimate = -39.86899983 Ry
estimated scf accuracy < 1.5E-12 Ry
total all-electron energy = -159.407149 Ry
The total energy is the sum of the following terms:
one-electron contribution = -168.86382692 Ry
hartree contribution = 85.66676808 Ry
xc contribution = -8.40356109 Ry
ewald contribution = 65.29758615 Ry
one-center paw contrib. = -13.56596603 Ry
convergence has been achieved in 26 iterations
Writing output data file bn.save
init_run : 0.81s CPU 0.81s WALL ( 1 calls)
electrons : 8.58s CPU 8.81s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.10s CPU 0.11s WALL ( 1 calls)
potinit : 0.13s CPU 0.13s WALL ( 1 calls)
Called by electrons:
c_bands : 4.83s CPU 5.03s WALL ( 26 calls)
sum_band : 1.67s CPU 1.70s WALL ( 26 calls)
v_of_rho : 0.70s CPU 0.70s WALL ( 27 calls)
newd : 0.57s CPU 0.57s WALL ( 27 calls)
PAW_pot : 0.68s CPU 0.68s WALL ( 27 calls)
mix_rho : 0.12s CPU 0.12s WALL ( 26 calls)
Called by c_bands:
init_us_2 : 0.26s CPU 0.27s WALL ( 1007 calls)
cegterg : 4.50s CPU 4.69s WALL ( 494 calls)
Called by sum_band:
sum_band:bec : 0.00s CPU 0.00s WALL ( 494 calls)
addusdens : 0.74s CPU 0.74s WALL ( 26 calls)
Called by *egterg:
h_psi : 3.83s CPU 3.98s WALL ( 2041 calls)
s_psi : 0.11s CPU 0.12s WALL ( 2041 calls)
g_psi : 0.02s CPU 0.02s WALL ( 1528 calls)
cdiaghg : 0.19s CPU 0.20s WALL ( 2022 calls)
Called by h_psi:
h_psi:pot : 3.80s CPU 3.96s WALL ( 2041 calls)
h_psi:calbec : 0.19s CPU 0.20s WALL ( 2041 calls)
vloc_psi : 3.48s CPU 3.62s WALL ( 2041 calls)
add_vuspsi : 0.12s CPU 0.12s WALL ( 2041 calls)
General routines
calbec : 0.23s CPU 0.24s WALL ( 2535 calls)
fft : 0.44s CPU 0.44s WALL ( 428 calls)
ffts : 0.02s CPU 0.02s WALL ( 53 calls)
fftw : 3.42s CPU 3.55s WALL ( 15538 calls)
interpolate : 0.09s CPU 0.09s WALL ( 53 calls)
davcio : 0.00s CPU 0.00s WALL ( 19 calls)
Parallel routines
fft_scatt_xy : 0.44s CPU 0.45s WALL ( 16019 calls)
fft_scatt_yz : 1.23s CPU 1.28s WALL ( 16019 calls)
PWSCF : 9.81s CPU 10.06s WALL
This run was terminated on: 20:58:55 25Oct2017
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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