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Program PWSCF v.6.0 (svn rev. 13188M) starts on 7Dec2016 at 16:53:17
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
Parallel version (MPI), running on 4 processors
R & G space division: proc/nbgrp/npool/nimage = 4
Waiting for input...
Reading input from standard input
Warning: card &IONS ignored
Warning: card / ignored
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
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 1249 1249 311 66236 66236 8282
Max 1250 1250 312 66237 66237 8283
Sum 4997 4997 1245 264947 264947 33131
bravais-lattice index = 1
lattice parameter (alat) = 14.0000 a.u.
unit-cell volume = 2744.0000 (a.u.)^3
number of atoms/cell = 3
number of atomic types = 2
number of electrons = 16.00
number of Kohn-Sham states= 8
kinetic-energy cutoff = 80.0000 Ry
charge density cutoff = 320.0000 Ry
convergence threshold = 1.0E-08
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)= 14.000000 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 C read from file:
/home/pietro/espresso-svn/pseudo/C.pbe-hgh.UPF
MD5 check sum: 0e67d267521f6aebc6a2c9accb749a71
Pseudo is Norm-conserving, Zval = 4.0
Generated in analytical, separable form
Using radial grid of 1073 points, 1 beta functions with:
l(1) = 0
PseudoPot. # 2 for O read from file:
/home/pietro/espresso-svn/pseudo/O.pbe-hgh.UPF
MD5 check sum: 631417d4da25374a53828d646ac41374
Pseudo is Norm-conserving, Zval = 6.0
Generated in analytical, separable form
Using radial grid of 1095 points, 1 beta functions with:
l(1) = 0
atomic species valence mass pseudopotential
C 4.00 12.01000 C( 1.00)
O 6.00 15.99900 O( 1.00)
2 Sym. Ops. (no inversion) found
Cartesian axes
site n. atom positions (alat units)
1 C tau( 1) = ( 0.4049470 0.4049470 0.4784535 )
2 O tau( 2) = ( 0.5177052 0.5177052 0.4783309 )
3 O tau( 3) = ( 0.2921718 0.2921718 0.4783276 )
number of k points= 1
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000
Dense grid: 264947 G-vectors FFT dimensions: ( 80, 80, 80)
Estimated max dynamical RAM per process > 41.80Mb
Estimated total allocated dynamical RAM > 167.20Mb
Initial potential from superposition of free atoms
Check: negative starting charge= -0.014798
starting charge 15.99996, renormalised to 16.00000
negative rho (up, down): 1.480E-02 0.000E+00
Starting wfc are 12 randomized atomic wfcs
total cpu time spent up to now is 0.9 secs
per-process dynamical memory: 34.2 Mb
Self-consistent Calculation
iteration # 1 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 2.0
negative rho (up, down): 3.909E-03 0.000E+00
total cpu time spent up to now is 1.5 secs
total energy = -74.76823640 Ry
Harris-Foulkes estimate = -74.91474502 Ry
estimated scf accuracy < 0.24394549 Ry
iteration # 2 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.52E-03, avg # of iterations = 3.0
negative rho (up, down): 2.362E-03 0.000E+00
total cpu time spent up to now is 2.1 secs
total energy = -74.80436829 Ry
Harris-Foulkes estimate = -74.95026672 Ry
estimated scf accuracy < 0.32442820 Ry
iteration # 3 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.52E-03, avg # of iterations = 3.0
negative rho (up, down): 2.766E-04 0.000E+00
total cpu time spent up to now is 2.7 secs
total energy = -74.86657775 Ry
Harris-Foulkes estimate = -74.86756471 Ry
estimated scf accuracy < 0.00371760 Ry
iteration # 4 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.32E-05, avg # of iterations = 2.0
negative rho (up, down): 2.023E-05 0.000E+00
total cpu time spent up to now is 3.2 secs
total energy = -74.86714657 Ry
Harris-Foulkes estimate = -74.86725036 Ry
estimated scf accuracy < 0.00030460 Ry
iteration # 5 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.90E-06, avg # of iterations = 3.0
negative rho (up, down): 1.116E-06 0.000E+00
total cpu time spent up to now is 3.7 secs
total energy = -74.86721608 Ry
Harris-Foulkes estimate = -74.86721822 Ry
estimated scf accuracy < 0.00000477 Ry
iteration # 6 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.98E-08, avg # of iterations = 4.0
negative rho (up, down): 5.636E-08 0.000E+00
total cpu time spent up to now is 4.4 secs
total energy = -74.86721660 Ry
Harris-Foulkes estimate = -74.86722164 Ry
estimated scf accuracy < 0.00001351 Ry
iteration # 7 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.98E-08, avg # of iterations = 3.0
total cpu time spent up to now is 4.9 secs
total energy = -74.86721900 Ry
Harris-Foulkes estimate = -74.86721905 Ry
estimated scf accuracy < 0.00000020 Ry
iteration # 8 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.25E-09, avg # of iterations = 2.0
total cpu time spent up to now is 5.5 secs
total energy = -74.86721904 Ry
Harris-Foulkes estimate = -74.86721905 Ry
estimated scf accuracy < 0.00000002 Ry
iteration # 9 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.39E-11, avg # of iterations = 4.0
total cpu time spent up to now is 6.1 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 33131 PWs) bands (ev):
-28.4041 -27.4295 -13.1821 -11.9401 -11.7966 -11.7929 -8.2373 -8.2344
highest occupied level (ev): -8.2344
! total energy = -74.86721904 Ry
Harris-Foulkes estimate = -74.86721905 Ry
estimated scf accuracy < 5.7E-09 Ry
The total energy is the sum of the following terms:
one-electron contribution = -137.19555697 Ry
hartree contribution = 70.85191547 Ry
xc contribution = -17.17574066 Ry
ewald contribution = 8.65216311 Ry
convergence has been achieved in 9 iterations
Writing output data file CO2.save
init_run : 0.74s CPU 0.81s WALL ( 1 calls)
electrons : 4.62s CPU 5.21s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.14s CPU 0.15s WALL ( 1 calls)
potinit : 0.27s CPU 0.29s WALL ( 1 calls)
Called by electrons:
c_bands : 2.40s CPU 2.65s WALL ( 9 calls)
sum_band : 0.64s CPU 0.71s WALL ( 9 calls)
v_of_rho : 1.41s CPU 1.64s WALL ( 10 calls)
mix_rho : 0.28s CPU 0.31s WALL ( 9 calls)
Called by c_bands:
init_us_2 : 0.01s CPU 0.02s WALL ( 19 calls)
cegterg : 2.40s CPU 2.63s WALL ( 9 calls)
Called by sum_band:
Called by *egterg:
h_psi : 2.05s CPU 2.27s WALL ( 36 calls)
g_psi : 0.00s CPU 0.01s WALL ( 26 calls)
cdiaghg : 0.01s CPU 0.01s WALL ( 35 calls)
Called by h_psi:
h_psi:pot : 2.03s CPU 2.25s WALL ( 36 calls)
h_psi:calbec : 0.04s CPU 0.03s WALL ( 36 calls)
vloc_psi : 1.98s CPU 2.20s WALL ( 36 calls)
add_vuspsi : 0.01s CPU 0.02s WALL ( 36 calls)
General routines
calbec : 0.04s CPU 0.03s WALL ( 36 calls)
fft : 0.84s CPU 1.09s WALL ( 109 calls)
fftw : 2.00s CPU 2.25s WALL ( 544 calls)
davcio : 0.00s CPU 0.00s WALL ( 1 calls)
Parallel routines
fft_scatter : 0.96s CPU 1.29s WALL ( 653 calls)
PWSCF : 5.53s CPU 6.20s WALL
This run was terminated on: 16:53:24 7Dec2016
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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