mirror of https://gitlab.com/QEF/q-e.git
232 lines
8.5 KiB
Plaintext
232 lines
8.5 KiB
Plaintext
|
|
||
|
|
Program PWSCF v.6.1 (svn rev. 13591M) starts on 12Jul2017 at 10: 7: 7
|
||
|
|
|
||
|
|
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
|
||
|
|
|
||
|
|
Serial version
|
||
|
|
Reading input from eval_infix-2.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 O.pz-rrkjus.UPF: wavefunction(s) 2S renormalized
|
||
|
|
|
||
|
|
gamma-point specific algorithms are used
|
||
|
|
|
||
|
|
G-vector sticks info
|
||
|
|
--------------------
|
||
|
|
sticks: dense smooth PW G-vecs: dense smooth PW
|
||
|
|
Sum 1597 793 193 47833 16879 2103
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
bravais-lattice index = 1
|
||
|
|
lattice parameter (alat) = 10.0000 a.u.
|
||
|
|
unit-cell volume = 1000.0000 (a.u.)^3
|
||
|
|
number of atoms/cell = 1
|
||
|
|
number of atomic types = 1
|
||
|
|
number of electrons = 6.00
|
||
|
|
number of Kohn-Sham states= 6
|
||
|
|
kinetic-energy cutoff = 25.0000 Ry
|
||
|
|
charge density cutoff = 200.0000 Ry
|
||
|
|
convergence threshold = 1.0E-06
|
||
|
|
mixing beta = 0.2500
|
||
|
|
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)= 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 O read from file:
|
||
|
|
/home/giannozz/trunk/espresso/test-suite/..//pseudo/O.pz-rrkjus.UPF
|
||
|
|
MD5 check sum: 24fb942a68ef5d262e498166c462ef4a
|
||
|
|
Pseudo is Ultrasoft, Zval = 6.0
|
||
|
|
Generated by new atomic code, or converted to UPF format
|
||
|
|
Using radial grid of 1269 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
|
||
|
|
O 6.00 15.99994 O ( 1.00)
|
||
|
|
|
||
|
|
48 Sym. Ops., with inversion, found
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
Cartesian axes
|
||
|
|
|
||
|
|
site n. atom positions (alat units)
|
||
|
|
1 O tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
|
||
|
|
|
||
|
|
number of k points= 1
|
||
|
|
cart. coord. in units 2pi/alat
|
||
|
|
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000
|
||
|
|
|
||
|
|
Dense grid: 23917 G-vectors FFT dimensions: ( 45, 45, 45)
|
||
|
|
|
||
|
|
Smooth grid: 8440 G-vectors FFT dimensions: ( 32, 32, 32)
|
||
|
|
|
||
|
|
Occupations read from input
|
||
|
|
|
||
|
|
2.0000 1.3333 1.3333 1.3333 0.0000 0.0000
|
||
|
|
|
||
|
|
Estimated max dynamical RAM per process > 32.88 MB
|
||
|
|
|
||
|
|
Initial potential from superposition of free atoms
|
||
|
|
|
||
|
|
starting charge 6.00000, renormalised to 6.00000
|
||
|
|
|
||
|
|
negative rho (up, down): 1.042E-05 0.000E+00
|
||
|
|
Starting wfc are 4 randomized atomic wfcs + 2 random wfc
|
||
|
|
|
||
|
|
total cpu time spent up to now is 0.6 secs
|
||
|
|
|
||
|
|
per-process dynamical memory: 12.8 Mb
|
||
|
|
|
||
|
|
Self-consistent Calculation
|
||
|
|
|
||
|
|
iteration # 1 ecut= 25.00 Ry beta= 0.25
|
||
|
|
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 = 4.63E-06, avg # of iterations = 8.0
|
||
|
|
|
||
|
|
negative rho (up, down): 8.610E-06 0.000E+00
|
||
|
|
|
||
|
|
total cpu time spent up to now is 0.7 secs
|
||
|
|
|
||
|
|
total energy = -31.29442832 Ry
|
||
|
|
Harris-Foulkes estimate = -31.29443512 Ry
|
||
|
|
estimated scf accuracy < 0.00028054 Ry
|
||
|
|
|
||
|
|
iteration # 2 ecut= 25.00 Ry beta= 0.25
|
||
|
|
Davidson diagonalization with overlap
|
||
|
|
ethr = 4.68E-06, avg # of iterations = 1.0
|
||
|
|
|
||
|
|
negative rho (up, down): 1.189E-04 0.000E+00
|
||
|
|
|
||
|
|
total cpu time spent up to now is 0.8 secs
|
||
|
|
|
||
|
|
total energy = -31.29444080 Ry
|
||
|
|
Harris-Foulkes estimate = -31.29443336 Ry
|
||
|
|
estimated scf accuracy < 0.00012407 Ry
|
||
|
|
|
||
|
|
iteration # 3 ecut= 25.00 Ry beta= 0.25
|
||
|
|
Davidson diagonalization with overlap
|
||
|
|
ethr = 2.07E-06, avg # of iterations = 2.0
|
||
|
|
|
||
|
|
negative rho (up, down): 2.078E-04 0.000E+00
|
||
|
|
|
||
|
|
total cpu time spent up to now is 0.9 secs
|
||
|
|
|
||
|
|
total energy = -31.29445412 Ry
|
||
|
|
Harris-Foulkes estimate = -31.29445131 Ry
|
||
|
|
estimated scf accuracy < 0.00001255 Ry
|
||
|
|
|
||
|
|
iteration # 4 ecut= 25.00 Ry beta= 0.25
|
||
|
|
Davidson diagonalization with overlap
|
||
|
|
ethr = 2.09E-07, avg # of iterations = 2.0
|
||
|
|
|
||
|
|
negative rho (up, down): 7.079E-06 0.000E+00
|
||
|
|
|
||
|
|
total cpu time spent up to now is 1.0 secs
|
||
|
|
|
||
|
|
End of self-consistent calculation
|
||
|
|
|
||
|
|
k = 0.0000 0.0000 0.0000 ( 1052 PWs) bands (ev):
|
||
|
|
|
||
|
|
-23.0773 -8.4543 -8.4543 -8.4542 -0.4304 4.4889
|
||
|
|
|
||
|
|
highest occupied, lowest unoccupied level (ev): -8.4542 -0.4304
|
||
|
|
|
||
|
|
! total energy = -31.29446109 Ry
|
||
|
|
Harris-Foulkes estimate = -31.29445540 Ry
|
||
|
|
estimated scf accuracy < 0.00000027 Ry
|
||
|
|
|
||
|
|
The total energy is the sum of the following terms:
|
||
|
|
|
||
|
|
one-electron contribution = -31.95314397 Ry
|
||
|
|
hartree contribution = 17.14603573 Ry
|
||
|
|
xc contribution = -6.27308185 Ry
|
||
|
|
ewald contribution = -10.21427100 Ry
|
||
|
|
|
||
|
|
convergence has been achieved in 4 iterations
|
||
|
|
|
||
|
|
Writing output data file pwscf.save
|
||
|
|
|
||
|
|
init_run : 0.50s CPU 0.52s WALL ( 1 calls)
|
||
|
|
electrons : 0.39s CPU 0.41s WALL ( 1 calls)
|
||
|
|
|
||
|
|
Called by init_run:
|
||
|
|
wfcinit : 0.00s CPU 0.00s WALL ( 1 calls)
|
||
|
|
potinit : 0.04s CPU 0.04s WALL ( 1 calls)
|
||
|
|
|
||
|
|
Called by electrons:
|
||
|
|
c_bands : 0.06s CPU 0.06s WALL ( 5 calls)
|
||
|
|
sum_band : 0.16s CPU 0.16s WALL ( 5 calls)
|
||
|
|
v_of_rho : 0.08s CPU 0.08s WALL ( 5 calls)
|
||
|
|
newd : 0.10s CPU 0.10s WALL ( 5 calls)
|
||
|
|
mix_rho : 0.02s CPU 0.02s WALL ( 5 calls)
|
||
|
|
|
||
|
|
Called by c_bands:
|
||
|
|
init_us_2 : 0.00s CPU 0.00s WALL ( 11 calls)
|
||
|
|
regterg : 0.06s CPU 0.06s WALL ( 5 calls)
|
||
|
|
|
||
|
|
Called by sum_band:
|
||
|
|
sum_band:bec : 0.00s CPU 0.00s WALL ( 5 calls)
|
||
|
|
addusdens : 0.09s CPU 0.10s WALL ( 5 calls)
|
||
|
|
|
||
|
|
Called by *egterg:
|
||
|
|
h_psi : 0.04s CPU 0.05s WALL ( 26 calls)
|
||
|
|
s_psi : 0.00s CPU 0.00s WALL ( 26 calls)
|
||
|
|
g_psi : 0.00s CPU 0.00s WALL ( 20 calls)
|
||
|
|
rdiaghg : 0.00s CPU 0.00s WALL ( 24 calls)
|
||
|
|
|
||
|
|
Called by h_psi:
|
||
|
|
h_psi:pot : 0.04s CPU 0.05s WALL ( 26 calls)
|
||
|
|
h_psi:calbec : 0.00s CPU 0.00s WALL ( 26 calls)
|
||
|
|
vloc_psi : 0.04s CPU 0.04s WALL ( 26 calls)
|
||
|
|
add_vuspsi : 0.00s CPU 0.00s WALL ( 26 calls)
|
||
|
|
|
||
|
|
General routines
|
||
|
|
calbec : 0.00s CPU 0.00s WALL ( 31 calls)
|
||
|
|
fft : 0.10s CPU 0.12s WALL ( 44 calls)
|
||
|
|
ffts : 0.00s CPU 0.01s WALL ( 10 calls)
|
||
|
|
fftw : 0.03s CPU 0.04s WALL ( 111 calls)
|
||
|
|
interpolate : 0.04s CPU 0.04s WALL ( 10 calls)
|
||
|
|
|
||
|
|
|
||
|
|
PWSCF : 1.04s CPU 1.07s WALL
|
||
|
|
|
||
|
|
|
||
|
|
This run was terminated on: 10: 7: 8 12Jul2017
|
||
|
|
|
||
|
|
=------------------------------------------------------------------------------=
|
||
|
|
JOB DONE.
|
||
|
|
=------------------------------------------------------------------------------=
|