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H_example.out
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H_example.out
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Program PWSCF v.6.3 starts on 30Aug2019 at 14:32:51
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 2 processors
MPI processes distributed on 1 nodes
R & G space division: proc/nbgrp/npool/nimage = 2
Waiting for input...
Reading input from standard input
Warning: card &IONS ignored
Warning: card / ignored
Message from routine read_cards :
DEPRECATED: no units specified in ATOMIC_POSITIONS card
Message from routine read_cards :
ATOMIC_POSITIONS: units set to alat
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-kjpaw_psl.1.0.0.UPF: wavefunction(s) 1S 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 558 442 110 14128 10002 1258
Max 559 443 111 14129 10003 1259
Sum 1117 885 221 28257 20005 2517
bravais-lattice index = 1
lattice parameter (alat) = 7.5000 a.u.
unit-cell volume = 421.8750 (a.u.)^3
number of atoms/cell = 1
number of atomic types = 1
number of electrons = 1.00
number of Kohn-Sham states= 5
kinetic-energy cutoff = 50.0000 Ry
charge density cutoff = 250.0000 Ry
convergence threshold = 1.0E-06
mixing beta = 0.2000
number of iterations used = 8 plain mixing
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
celldm(1)= 7.500000 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:
/qe-6.3/pseudo/H.pz-kjpaw_psl.1.0.0.UPF
MD5 check sum: e55d7dbf3dbca295ac73bb1eaf3feab1
Pseudo is Projector augmented-wave, Zval = 1.0
Generated using "atomic" code by A. Dal Corso v.6.3MaX
Shape of augmentation charge: PSQ
Using radial grid of 929 points, 2 beta functions with:
l(1) = 0
l(2) = 0
Q(r) pseudized with 0 coefficients
atomic species valence mass pseudopotential
H 1.00 1.00000 H ( 1.00)
48 Sym. Ops., with inversion, found
Cartesian axes
site n. atom positions (alat units)
1 H tau( 1) = ( 0.5000000 0.5000000 0.5000000 )
number of k points= 1 Marzari-Vanderbilt smearing, width (Ry)= 0.0500
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000
Dense grid: 28257 G-vectors FFT dimensions: ( 40, 40, 40)
Smooth grid: 20005 G-vectors FFT dimensions: ( 36, 36, 36)
Estimated max dynamical RAM per process > 9.73 MB
Estimated total dynamical RAM > 19.46 MB
Initial potential from superposition of free atoms
starting charge 0.99999, renormalised to 1.00000
Starting wfcs are 1 atomic + 4 random wfcs
Checking if some PAW data can be deallocated...
total cpu time spent up to now is 0.4 secs
Self-consistent Calculation
iteration # 1 ecut= 50.00 Ry beta= 0.20
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 7.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 6.20E-04, avg # of iterations = 1.0
total cpu time spent up to now is 0.5 secs
total energy = -0.95451949 Ry
Harris-Foulkes estimate = -0.95502351 Ry
estimated scf accuracy < 0.00619770 Ry
iteration # 2 ecut= 50.00 Ry beta= 0.20
Davidson diagonalization with overlap
ethr = 6.20E-04, avg # of iterations = 1.0
total cpu time spent up to now is 0.5 secs
total energy = -0.95350766 Ry
Harris-Foulkes estimate = -0.95453792 Ry
estimated scf accuracy < 0.00359518 Ry
iteration # 3 ecut= 50.00 Ry beta= 0.20
Davidson diagonalization with overlap
ethr = 3.60E-04, avg # of iterations = 4.0
total cpu time spent up to now is 0.6 secs
total energy = -0.95374670 Ry
Harris-Foulkes estimate = -0.95374109 Ry
estimated scf accuracy < 0.00001131 Ry
iteration # 4 ecut= 50.00 Ry beta= 0.20
Davidson diagonalization with overlap
ethr = 1.13E-06, avg # of iterations = 2.0
total cpu time spent up to now is 0.6 secs
total energy = -0.95374254 Ry
Harris-Foulkes estimate = -0.95375220 Ry
estimated scf accuracy < 0.00003781 Ry
iteration # 5 ecut= 50.00 Ry beta= 0.20
Davidson diagonalization with overlap
ethr = 1.13E-06, avg # of iterations = 1.0
total cpu time spent up to now is 0.6 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 2517 PWs) bands (ev):
-7.0443 0.6863 5.7449 5.7449 5.7450
the Fermi energy is -6.9495 ev
! total energy = -0.95374481 Ry
Harris-Foulkes estimate = -0.95374481 Ry
estimated scf accuracy < 0.00000003 Ry
total all-electron energy = -0.953742 Ry
The total energy is the sum of the following terms:
one-electron contribution = -0.30707669 Ry
hartree contribution = 0.16830084 Ry
xc contribution = -0.42020949 Ry
ewald contribution = -0.37830633 Ry
one-center paw contrib. = -0.00004399 Ry
smearing contrib. (-TS) = -0.01640914 Ry
convergence has been achieved in 5 iterations
Writing output data file H.save/
init_run : 0.11s CPU 0.14s WALL ( 1 calls)
electrons : 0.18s CPU 0.21s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.00s CPU 0.01s WALL ( 1 calls)
potinit : 0.02s CPU 0.03s WALL ( 1 calls)
hinit0 : 0.04s CPU 0.05s WALL ( 1 calls)
Called by electrons:
c_bands : 0.06s CPU 0.07s WALL ( 6 calls)
sum_band : 0.04s CPU 0.05s WALL ( 6 calls)
v_of_rho : 0.02s CPU 0.02s WALL ( 6 calls)
newd : 0.02s CPU 0.01s WALL ( 6 calls)
PAW_pot : 0.00s CPU 0.00s WALL ( 6 calls)
mix_rho : 0.04s CPU 0.04s WALL ( 6 calls)
Called by c_bands:
init_us_2 : 0.00s CPU 0.00s WALL ( 13 calls)
cegterg : 0.06s CPU 0.07s WALL ( 6 calls)
Called by sum_band:
sum_band:bec : 0.00s CPU 0.00s WALL ( 6 calls)
addusdens : 0.00s CPU 0.00s WALL ( 6 calls)
Called by *egterg:
h_psi : 0.06s CPU 0.06s WALL ( 23 calls)
s_psi : 0.00s CPU 0.00s WALL ( 23 calls)
g_psi : 0.00s CPU 0.00s WALL ( 16 calls)
cdiaghg : 0.00s CPU 0.00s WALL ( 21 calls)
Called by h_psi:
h_psi:pot : 0.06s CPU 0.06s WALL ( 23 calls)
h_psi:calbec : 0.00s CPU 0.00s WALL ( 23 calls)
vloc_psi : 0.06s CPU 0.06s WALL ( 23 calls)
add_vuspsi : 0.00s CPU 0.00s WALL ( 23 calls)
General routines
calbec : 0.00s CPU 0.00s WALL ( 29 calls)
fft : 0.04s CPU 0.05s WALL ( 35 calls)
ffts : 0.02s CPU 0.02s WALL ( 12 calls)
fftw : 0.07s CPU 0.06s WALL ( 204 calls)
interpolate : 0.01s CPU 0.01s WALL ( 6 calls)
Parallel routines
fft_scatt_xy : 0.00s CPU 0.01s WALL ( 251 calls)
fft_scatt_yz : 0.01s CPU 0.01s WALL ( 251 calls)
PWSCF : 0.52s CPU 0.66s WALL
This run was terminated on: 14:32:52 30Aug2019
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=