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Program PWSCF v.6.1 (svn rev. 13591M) starts on 12Jul2017 at 10: 2:37
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 atom-sigmapbe.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.pbe-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-08
mixing beta = 0.2500
number of iterations used = 8 plain mixing
Exchange-correlation = SLA PW PBE PBE ( 1 4 3 4 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.pbe-rrkjus.UPF
MD5 check sum: 390ba29e75625707450f3bd3f0eb6be9
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)
Starting magnetic structure
atomic species magnetization
O 0.000
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 = 1.0000000
Dense grid: 23917 G-vectors FFT dimensions: ( 45, 45, 45)
Smooth grid: 8440 G-vectors FFT dimensions: ( 32, 32, 32)
Occupations read from input
Spin-up
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
Spin-down
1.0000 0.3333 0.3333 0.3333 0.0000 0.0000
Estimated max dynamical RAM per process > 44.22 MB
Generating pointlists ...
new r_m : 0.4125 (alat units) 4.1250 (a.u.) for type 1
Initial potential from superposition of free atoms
starting charge 6.00000, renormalised to 6.00000
negative rho (up, down): 3.791E-06 3.791E-06
Starting wfc are 4 randomized atomic wfcs + 2 random wfc
total cpu time spent up to now is 0.8 secs
per-process dynamical memory: 20.9 Mb
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta= 0.25
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 6.5
negative rho (up, down): 3.603E-06 2.558E-06
total cpu time spent up to now is 1.2 secs
total energy = -31.42251810 Ry
Harris-Foulkes estimate = -31.37474755 Ry
estimated scf accuracy < 0.07309321 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.00 Bohr mag/cell
iteration # 2 ecut= 25.00 Ry beta= 0.25
Davidson diagonalization with overlap
ethr = 1.22E-03, avg # of iterations = 1.0
negative rho (up, down): 4.974E-03 7.832E-03
total cpu time spent up to now is 1.6 secs
total energy = -31.48681741 Ry
Harris-Foulkes estimate = -31.42285488 Ry
estimated scf accuracy < 0.04338136 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.00 Bohr mag/cell
iteration # 3 ecut= 25.00 Ry beta= 0.25
Davidson diagonalization with overlap
ethr = 7.23E-04, avg # of iterations = 1.5
negative rho (up, down): 3.739E-03 5.476E-03
total cpu time spent up to now is 1.9 secs
total energy = -31.49066311 Ry
Harris-Foulkes estimate = -31.49011057 Ry
estimated scf accuracy < 0.00031457 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.00 Bohr mag/cell
iteration # 4 ecut= 25.00 Ry beta= 0.25
Davidson diagonalization with overlap
ethr = 5.24E-06, avg # of iterations = 7.0
negative rho (up, down): 2.880E-03 3.630E-03
total cpu time spent up to now is 2.2 secs
total energy = -31.49117513 Ry
Harris-Foulkes estimate = -31.49077228 Ry
estimated scf accuracy < 0.00004008 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.00 Bohr mag/cell
iteration # 5 ecut= 25.00 Ry beta= 0.25
Davidson diagonalization with overlap
ethr = 6.68E-07, avg # of iterations = 2.0
negative rho (up, down): 2.078E-03 2.335E-03
total cpu time spent up to now is 2.6 secs
total energy = -31.49104247 Ry
Harris-Foulkes estimate = -31.49119795 Ry
estimated scf accuracy < 0.00001202 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.00 Bohr mag/cell
iteration # 6 ecut= 25.00 Ry beta= 0.25
Davidson diagonalization with overlap
ethr = 2.00E-07, avg # of iterations = 2.0
negative rho (up, down): 1.387E-03 1.571E-03
total cpu time spent up to now is 2.9 secs
total energy = -31.49103512 Ry
Harris-Foulkes estimate = -31.49104740 Ry
estimated scf accuracy < 0.00000077 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.00 Bohr mag/cell
iteration # 7 ecut= 25.00 Ry beta= 0.25
Davidson diagonalization with overlap
ethr = 1.28E-08, avg # of iterations = 2.0
negative rho (up, down): 9.256E-04 1.044E-03
total cpu time spent up to now is 3.3 secs
total energy = -31.49108228 Ry
Harris-Foulkes estimate = -31.49103601 Ry
estimated scf accuracy < 0.00000003 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.00 Bohr mag/cell
iteration # 8 ecut= 25.00 Ry beta= 0.25
Davidson diagonalization with overlap
ethr = 5.01E-10, avg # of iterations = 3.0
negative rho (up, down): 5.988E-04 6.754E-04
total cpu time spent up to now is 3.7 secs
total energy = -31.49103914 Ry
Harris-Foulkes estimate = -31.49108270 Ry
estimated scf accuracy < 0.00000003 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.00 Bohr mag/cell
iteration # 9 ecut= 25.00 Ry beta= 0.25
Davidson diagonalization with overlap
ethr = 4.37E-10, avg # of iterations = 2.0
negative rho (up, down): 3.796E-04 4.306E-04
total cpu time spent up to now is 4.0 secs
total energy = -31.49101865 Ry
Harris-Foulkes estimate = -31.49103923 Ry
estimated scf accuracy < 0.00000002 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.00 Bohr mag/cell
iteration # 10 ecut= 25.00 Ry beta= 0.25
Davidson diagonalization with overlap
ethr = 2.85E-10, avg # of iterations = 2.5
negative rho (up, down): 2.373E-04 2.731E-04
total cpu time spent up to now is 4.4 secs
total energy = -31.49101318 Ry
Harris-Foulkes estimate = -31.49101874 Ry
estimated scf accuracy < 0.00000002 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.00 Bohr mag/cell
iteration # 11 ecut= 25.00 Ry beta= 0.25
Davidson diagonalization with overlap
ethr = 2.60E-10, avg # of iterations = 2.5
negative rho (up, down): 1.111E-05 2.655E-07
Magnetic moment per site:
atom: 1 charge: 5.9921 magn: 1.9992 constr: 0.0000
total cpu time spent up to now is 4.8 secs
End of self-consistent calculation
------ SPIN UP ------------
k = 0.0000 0.0000 0.0000 ( 1052 PWs) bands (ev):
-24.6105 -9.5351 -9.5351 -9.5351 -0.6504 4.2820
------ SPIN DOWN ----------
k = 0.0000 0.0000 0.0000 ( 1052 PWs) bands (ev):
-21.2305 -6.3592 -6.3592 -6.3592 -0.4257 4.4441
highest occupied, lowest unoccupied level (ev): -6.3592 -0.6504
! total energy = -31.49101926 Ry
Harris-Foulkes estimate = -31.49101322 Ry
estimated scf accuracy < 8.9E-09 Ry
The total energy is the sum of the following terms:
one-electron contribution = -31.96175371 Ry
hartree contribution = 17.29522055 Ry
xc contribution = -6.61021510 Ry
ewald contribution = -10.21427100 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.00 Bohr mag/cell
convergence has been achieved in 11 iterations
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= -14.98
-0.00010182 0.00000000 0.00000000 -14.98 0.00 0.00
0.00000000 -0.00010182 0.00000000 0.00 -14.98 0.00
0.00000000 0.00000000 -0.00010182 0.00 0.00 -14.98
Writing output data file pwscf.save
init_run : 0.76s CPU 0.77s WALL ( 1 calls)
electrons : 3.92s CPU 3.96s WALL ( 1 calls)
stress : 0.29s CPU 0.29s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.01s CPU 0.01s WALL ( 1 calls)
potinit : 0.25s CPU 0.26s WALL ( 1 calls)
Called by electrons:
c_bands : 0.27s CPU 0.26s WALL ( 11 calls)
sum_band : 0.62s CPU 0.65s WALL ( 11 calls)
v_of_rho : 2.69s CPU 2.69s WALL ( 12 calls)
newd : 0.29s CPU 0.30s WALL ( 12 calls)
mix_rho : 0.17s CPU 0.18s WALL ( 11 calls)
Called by c_bands:
init_us_2 : 0.01s CPU 0.01s WALL ( 48 calls)
regterg : 0.26s CPU 0.25s WALL ( 22 calls)
Called by sum_band:
sum_band:bec : 0.00s CPU 0.00s WALL ( 22 calls)
addusdens : 0.35s CPU 0.37s WALL ( 11 calls)
Called by *egterg:
h_psi : 0.23s CPU 0.20s WALL ( 88 calls)
s_psi : 0.00s CPU 0.00s WALL ( 88 calls)
g_psi : 0.00s CPU 0.00s WALL ( 64 calls)
rdiaghg : 0.01s CPU 0.01s WALL ( 86 calls)
Called by h_psi:
h_psi:pot : 0.23s CPU 0.20s WALL ( 88 calls)
h_psi:calbec : 0.01s CPU 0.01s WALL ( 88 calls)
vloc_psi : 0.22s CPU 0.18s WALL ( 88 calls)
add_vuspsi : 0.00s CPU 0.00s WALL ( 88 calls)
General routines
calbec : 0.01s CPU 0.01s WALL ( 112 calls)
fft : 1.10s CPU 1.07s WALL ( 371 calls)
ffts : 0.01s CPU 0.03s WALL ( 46 calls)
fftw : 0.21s CPU 0.18s WALL ( 472 calls)
interpolate : 0.18s CPU 0.18s WALL ( 46 calls)
PWSCF : 5.11s CPU 5.17s WALL
This run was terminated on: 10: 2:42 12Jul2017
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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