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Program PWSCF v.4.3.2 starts on 16Sep2011 at 15:34:11
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.php
Parallel version (MPI), running on 2 processors
R & G space division: proc/pool = 2
EXPERIMENTAL VERSION WITH EXACT EXCHANGE
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
Waiting for input...
Reading input from stdin
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
Found symmetry operation: I + ( -0.5000 -0.5000 0.0000)
This is a supercell, fractional translations are disabled
ATT1.1.6
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 248 248 72 4192 4192 682
Max 249 249 73 4193 4193 683
Sum 497 497 145 8385 8385 1365
bravais-lattice index = 8
lattice parameter (alat) = 10.2600 a.u.
unit-cell volume = 1080.0456 (a.u.)^3
number of atoms/cell = 8
number of atomic types = 1
number of electrons = 32.00
number of Kohn-Sham states= 16
kinetic-energy cutoff = 15.0000 Ry
charge density cutoff = 60.0000 Ry
convergence threshold = 1.0E-10
mixing beta = 0.5000
number of iterations used = 8 plain mixing
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0)
EXX-fraction = 0.00
celldm(1)= 10.260000 celldm(2)= 1.000000 celldm(3)= 1.000000
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 Si read from file:
./Si.pz-vbc.UPF
MD5 check sum: 6dfa03ddd5817404712e03e4d12deb78
Pseudo is Norm-conserving, Zval = 4.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 431 points, 2 beta functions with:
l(1) = 0
l(2) = 1
atomic species valence mass pseudopotential
Si 4.00 1.00000 Si( 1.00)
24 Sym. Ops. (no inversion) found
Cartesian axes
site n. atom positions (alat units)
1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
2 Si tau( 2) = ( 0.5000000 0.5000000 0.0000000 )
3 Si tau( 3) = ( 0.0000000 0.5000000 0.5000000 )
4 Si tau( 4) = ( 0.5000000 0.0000000 0.5000000 )
5 Si tau( 5) = ( 0.2500000 0.2500000 0.2500000 )
6 Si tau( 6) = ( 0.7500000 0.7500000 0.2500000 )
7 Si tau( 7) = ( 0.7500000 0.2500000 0.7500000 )
8 Si tau( 8) = ( 0.2500000 0.7500000 0.7500000 )
number of k points= 4
cart. coord. in units 2pi/alat
k( 1) = ( 0.1250000 0.1250000 0.1250000), wk = 0.2500000
k( 2) = ( 0.1250000 0.1250000 0.3750000), wk = 0.7500000
k( 3) = ( 0.1250000 0.3750000 0.3750000), wk = 0.7500000
k( 4) = ( 0.3750000 0.3750000 0.3750000), wk = 0.2500000
Dense grid: 8385 G-vectors FFT dimensions: ( 25, 25, 25)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.13 Mb ( 534, 16)
NL pseudopotentials 0.26 Mb ( 534, 32)
Each V/rho on FFT grid 0.12 Mb ( 8125)
Each G-vector array 0.03 Mb ( 4192)
G-vector shells 0.00 Mb ( 134)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 0.52 Mb ( 534, 64)
Each subspace H/S matrix 0.06 Mb ( 64, 64)
Each <psi_i|beta_j> matrix 0.01 Mb ( 32, 16)
Arrays for rho mixing 0.99 Mb ( 8125, 8)
Initial potential from superposition of free atoms
starting charge 31.99603, renormalised to 32.00000
Starting wfc are random
total cpu time spent up to now is 0.5 secs
Self-consistent Calculation
iteration # 1 ecut= 15.00 Ry beta=0.50
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 = 7.41E-04, avg # of iterations = 1.8
Exx not active 0.
total cpu time spent up to now is 1.5 secs
total energy = -63.33724468 Ry
Harris-Foulkes estimate = -63.40289217 Ry
estimated scf accuracy < 0.23836628 Ry
iteration # 2 ecut= 15.00 Ry beta=0.50
Davidson diagonalization with overlap
ethr = 7.45E-04, avg # of iterations = 1.0
Exx not active 0.
total cpu time spent up to now is 1.8 secs
total energy = -63.33375275 Ry
Harris-Foulkes estimate = -63.34485875 Ry
estimated scf accuracy < 0.03910822 Ry
iteration # 3 ecut= 15.00 Ry beta=0.50
Davidson diagonalization with overlap
ethr = 1.22E-04, avg # of iterations = 2.0
Exx not active 0.
total cpu time spent up to now is 2.1 secs
total energy = -63.33767848 Ry
Harris-Foulkes estimate = -63.33807270 Ry
estimated scf accuracy < 0.00094620 Ry
iteration # 4 ecut= 15.00 Ry beta=0.50
Davidson diagonalization with overlap
ethr = 2.96E-06, avg # of iterations = 3.0
Exx not active 0.
total cpu time spent up to now is 2.4 secs
total energy = -63.33797841 Ry
Harris-Foulkes estimate = -63.33810520 Ry
estimated scf accuracy < 0.00025887 Ry
iteration # 5 ecut= 15.00 Ry beta=0.50
Davidson diagonalization with overlap
ethr = 8.09E-07, avg # of iterations = 2.0
Exx not active 0.
total cpu time spent up to now is 2.8 secs
total energy = -63.33801471 Ry
Harris-Foulkes estimate = -63.33801448 Ry
estimated scf accuracy < 0.00000136 Ry
iteration # 6 ecut= 15.00 Ry beta=0.50
Davidson diagonalization with overlap
ethr = 4.26E-09, avg # of iterations = 4.2
Exx not active 0.
total cpu time spent up to now is 3.2 secs
total energy = -63.33801535 Ry
Harris-Foulkes estimate = -63.33801602 Ry
estimated scf accuracy < 0.00000199 Ry
iteration # 7 ecut= 15.00 Ry beta=0.50
Davidson diagonalization with overlap
ethr = 4.26E-09, avg # of iterations = 1.0
Exx not active 0.
total cpu time spent up to now is 3.5 secs
total energy = -63.33801530 Ry
Harris-Foulkes estimate = -63.33801542 Ry
estimated scf accuracy < 0.00000026 Ry
iteration # 8 ecut= 15.00 Ry beta=0.50
Davidson diagonalization with overlap
ethr = 8.15E-10, avg # of iterations = 2.2
Exx not active 0.
total cpu time spent up to now is 3.8 secs
total energy = -63.33801534 Ry
Harris-Foulkes estimate = -63.33801534 Ry
estimated scf accuracy < 4.4E-09 Ry
iteration # 9 ecut= 15.00 Ry beta=0.50
Davidson diagonalization with overlap
ethr = 1.37E-11, avg # of iterations = 3.0
Exx not active 0.
total cpu time spent up to now is 4.1 secs
total energy = -63.33801534 Ry
Harris-Foulkes estimate = -63.33801534 Ry
estimated scf accuracy < 1.6E-09 Ry
iteration # 10 ecut= 15.00 Ry beta=0.50
Davidson diagonalization with overlap
ethr = 5.13E-12, avg # of iterations = 2.0
Exx not active 0.
total cpu time spent up to now is 4.4 secs
End of self-consistent calculation
k = 0.1250 0.1250 0.1250 ( 1060 PWs) bands (ev):
-5.6482 -2.5539 -2.5539 -2.5539 -0.7104 -0.7104 -0.7103 2.6086
2.6086 2.6086 3.3742 3.3742 3.3742 4.4787 5.7832 5.7832
k = 0.1250 0.1250 0.3750 ( 1065 PWs) bands (ev):
-5.1102 -4.0553 -2.3711 -2.3711 -0.8194 -0.8194 1.1657 1.9768
1.9768 2.8614 3.0895 3.0895 3.3850 3.8526 4.7449 4.8250
k = 0.1250 0.3750 0.3750 ( 1058 PWs) bands (ev):
-4.5976 -3.6263 -3.6263 -2.9152 -0.5444 0.2538 0.2538 1.4572
2.0519 2.7308 2.7308 3.7475 4.1305 4.1305 4.1756 5.2937
k = 0.3750 0.3750 0.3750 ( 1046 PWs) bands (ev):
-4.1528 -3.4191 -3.4191 -3.4191 -0.6736 -0.6736 -0.6736 0.1234
3.7875 3.7875 3.7876 4.5018 4.5018 4.5018 4.9800 4.9800
! total energy = -63.33801534 Ry
Harris-Foulkes estimate = -63.33801534 Ry
estimated scf accuracy < 1.1E-11 Ry
The total energy is the sum of the following terms:
one-electron contribution = 18.68312209 Ry
hartree contribution = 4.35517119 Ry
xc contribution = -19.17259032 Ry
ewald contribution = -67.20371830 Ry
- averaged Fock potential = -0.00000000 Ry
+ Fock energy = 0.00000000 Ry
DEXX 0. 1.E-10
convergence has been achieved in 10 iterations
Writing output data file si.save
init_run : 0.17s CPU 0.42s WALL ( 1 calls)
electrons : 3.38s CPU 3.91s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.09s CPU 0.29s WALL ( 1 calls)
potinit : 0.01s CPU 0.01s WALL ( 1 calls)
Called by electrons:
c_bands : 2.84s CPU 3.20s WALL ( 11 calls)
sum_band : 0.45s CPU 0.57s WALL ( 11 calls)
v_of_rho : 0.03s CPU 0.03s WALL ( 11 calls)
mix_rho : 0.03s CPU 0.05s WALL ( 11 calls)
Called by c_bands:
init_us_2 : 0.07s CPU 0.07s WALL ( 92 calls)
cegterg : 2.68s CPU 3.02s WALL ( 44 calls)
Called by *egterg:
h_psi : 2.10s CPU 2.41s WALL ( 165 calls)
g_psi : 0.02s CPU 0.02s WALL ( 117 calls)
cdiaghg : 0.22s CPU 0.40s WALL ( 157 calls)
Called by h_psi:
add_vuspsi : 0.09s CPU 0.10s WALL ( 165 calls)
General routines
calbec : 0.12s CPU 0.17s WALL ( 165 calls)
fft : 0.03s CPU 0.05s WALL ( 45 calls)
fftw : 1.94s CPU 2.29s WALL ( 4926 calls)
davcio : 0.07s CPU 0.11s WALL ( 136 calls)
Parallel routines
fft_scatter : 0.29s CPU 0.57s WALL ( 4971 calls)
EXX routines
PWSCF : 3.61s CPU 4.48s WALL
This run was terminated on: 15:34:16 16Sep2011
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
|
