quantum-espresso/test-suite/pw_lattice-ibrav/benchmark.out.git.inp=latti...

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Program PWSCF v.6.3 starts on 19Jan2019 at 9:20: 8
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
Reading input from lattice-ibrav13.in
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
gamma-point specific algorithms are used
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 332 332 81 6289 6289 782
Max 333 333 82 6292 6292 784
Sum 1329 1329 327 25161 25161 3133
bravais-lattice index = 13
lattice parameter (alat) = 10.0000 a.u.
unit-cell volume = 1492.4812 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 1
number of electrons = 2.00
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 = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
celldm(1)= 10.000000 celldm(2)= 1.500000 celldm(3)= 2.000000
celldm(4)= 0.100000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of alat)
a(1) = ( 0.500000 0.000000 -1.000000 )
a(2) = ( 0.150000 1.492481 0.000000 )
a(3) = ( 0.500000 0.000000 1.000000 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 -0.100504 -0.500000 )
b(2) = ( 0.000000 0.670025 0.000000 )
b(3) = ( 1.000000 -0.100504 0.500000 )
PseudoPot. # 1 for H read from file:
/home/giannozz/q-e/test-suite/..//pseudo/H.pz-vbc.UPF
MD5 check sum: b4742c37e165d3c4b97552e3cd66ffd5
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:
atomic species valence mass pseudopotential
H 1.00 1.00080 H ( 1.00)
4 Sym. Ops., with inversion, found
Cartesian axes
site n. atom positions (alat units)
1 H tau( 1) = ( 0.0000000 0.0000000 -0.0661404 )
2 H tau( 2) = ( 0.0000000 0.0000000 0.0661404 )
number of k points= 1
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000
Dense grid: 12581 G-vectors FFT dimensions: ( 36, 48, 36)
Estimated max dynamical RAM per process > 2.60 MB
Estimated total dynamical RAM > 10.39 MB
Initial potential from superposition of free atoms
starting charge 1.99995, renormalised to 2.00000
negative rho (up, down): 1.481E-03 0.000E+00
Starting wfcs are 2 randomized atomic wfcs + 2 random wfcs
total cpu time spent up to now is 0.3 secs
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 6.0
negative rho (up, down): 4.156E-04 0.000E+00
total cpu time spent up to now is 0.3 secs
total energy = -2.22085829 Ry
Harris-Foulkes estimate = -2.29007543 Ry
estimated scf accuracy < 0.13155988 Ry
iteration # 2 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.58E-03, avg # of iterations = 1.0
negative rho (up, down): 4.619E-05 0.000E+00
total cpu time spent up to now is 0.4 secs
total energy = -2.23220303 Ry
Harris-Foulkes estimate = -2.23255910 Ry
estimated scf accuracy < 0.00078613 Ry
iteration # 3 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.93E-05, avg # of iterations = 3.0
negative rho (up, down): 3.692E-07 0.000E+00
total cpu time spent up to now is 0.4 secs
total energy = -2.23236234 Ry
Harris-Foulkes estimate = -2.23235761 Ry
estimated scf accuracy < 0.00000763 Ry
iteration # 4 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.81E-07, avg # of iterations = 3.0
total cpu time spent up to now is 0.4 secs
total energy = -2.23236273 Ry
Harris-Foulkes estimate = -2.23236290 Ry
estimated scf accuracy < 0.00000037 Ry
iteration # 5 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.84E-08, avg # of iterations = 1.0
total cpu time spent up to now is 0.4 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 1567 PWs) bands (ev):
-10.2835 -0.3259 1.0887 1.8201
highest occupied, lowest unoccupied level (ev): -10.2835 -0.3259
! total energy = -2.23236277 Ry
Harris-Foulkes estimate = -2.23236277 Ry
estimated scf accuracy < 8.2E-10 Ry
The total energy is the sum of the following terms:
one-electron contribution = -3.19994729 Ry
hartree contribution = 1.69901528 Ry
xc contribution = -1.30950918 Ry
ewald contribution = 0.57807843 Ry
convergence has been achieved in 5 iterations
Writing output data file pwscf.save/
init_run : 0.12s CPU 0.27s WALL ( 1 calls)
electrons : 0.07s CPU 0.14s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.00s CPU 0.01s WALL ( 1 calls)
potinit : 0.01s CPU 0.02s WALL ( 1 calls)
hinit0 : 0.00s CPU 0.01s WALL ( 1 calls)
Called by electrons:
c_bands : 0.02s CPU 0.06s WALL ( 5 calls)
sum_band : 0.01s CPU 0.02s WALL ( 5 calls)
v_of_rho : 0.02s CPU 0.03s WALL ( 6 calls)
mix_rho : 0.02s CPU 0.03s WALL ( 5 calls)
Called by c_bands:
regterg : 0.02s CPU 0.05s WALL ( 5 calls)
Called by sum_band:
Called by *egterg:
h_psi : 0.02s CPU 0.05s WALL ( 20 calls)
g_psi : 0.00s CPU 0.00s WALL ( 14 calls)
rdiaghg : 0.00s CPU 0.00s WALL ( 19 calls)
Called by h_psi:
h_psi:pot : 0.02s CPU 0.05s WALL ( 20 calls)
vloc_psi : 0.02s CPU 0.05s WALL ( 20 calls)
General routines
fft : 0.02s CPU 0.03s WALL ( 17 calls)
ffts : 0.00s CPU 0.01s WALL ( 5 calls)
fftw : 0.02s CPU 0.05s WALL ( 80 calls)
Parallel routines
fft_scatt_xy : 0.00s CPU 0.01s WALL ( 102 calls)
fft_scatt_yz : 0.02s CPU 0.06s WALL ( 102 calls)
PWSCF : 0.21s CPU 0.46s WALL
This run was terminated on: 9:20: 8 19Jan2019
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JOB DONE.
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