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Program XSpectra v.5.2.0 (svn rev. 11610M) starts on 20Aug2015 at 16:31:53
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 1 processors
-------------------------------------------------------------------------
__ ____ _
\ \/ / _\_ __ ___ ___| |_ _ __ __ _
\ /\ \| '_ \ / _ \/ __| __| '__/ _` |
/ \_\ \ |_) | __/ (__| |_| | | (_| |
/_/\_\__/ .__/ \___|\___|\__|_| \__,_|
|_|
In publications arising from the use of XSpectra, please cite:
- O. Bunau and M. Calandra,
Phys. Rev. B 87, 205105 (2013)
- Ch. Gougoussis, M. Calandra, A. P. Seitsonen, F. Mauri,
Phys. Rev. B 80, 075102 (2009)
- M. Taillefumier, D. Cabaret, A. M. Flank, and F. Mauri,
Phys. Rev. B 66, 195107 (2002)
-------------------------------------------------------------------------
Reading input_file
-------------------------------------------------------------------------
xepsilon [crystallographic coordinates]: 1.000000 0.000000 0.000000
xonly_plot: FALSE
=> complete calculation: Lanczos + spectrum plot
filecore (core-wavefunction file): C.wfc
main plot parameters:
cut_occ_states: FALSE
gamma_mode: constant
-> using xgamma [eV]: 0.10
xemin [eV]: 0.00
xemax [eV]: 10.00
xnepoint: 100
energy zero automatically set to the Fermi level
Fermi level determined from SCF save directory (diamond.save)
NB: For an insulator (SCF calculated with occupations="fixed")
the Fermi level will be placed at the position of HOMO.
WARNING: variable ef_r is obsolete
-------------------------------------------------------------------------
Reading SCF save directory: diamond.save
-------------------------------------------------------------------------
Reading data from directory:
/Users/calandra/Pw/SVN_9_7_2015/espresso/XSpectra/examples/results/tmp/diamond.save
Info: using nr1, nr2, nr3 values from input
Info: using nr1, nr2, nr3 values from input
IMPORTANT: XC functional enforced from input :
Exchange-correlation = SLA PW PBX PBC ( 1 4 3 4 0 0)
Any further DFT definition will be discarded
Please, verify this is what you really want
G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 577 577 185 10443 10443 1863
highest occupied level (ev): 13.3353
-------------------------------------------------------------------------
Getting the Fermi energy
-------------------------------------------------------------------------
From SCF save directory:
ehomo [eV]: 13.3353 (highest occupied level)
No LUMO value in SCF calculation
ef [eV]: 13.3353
-> ef (in eV) will be written in x_save_file
-------------------------------------------------------------------------
Energy zero of the spectrum
-------------------------------------------------------------------------
-> ef will be used as energy zero of the spectrum
G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 577 577 213 10443 10443 2205
bravais-lattice index = 1
lattice parameter (alat) = 6.7403 a.u.
unit-cell volume = 306.2169 (a.u.)^3
number of atoms/cell = 8
number of atomic types = 2
number of electrons = 32.00
number of Kohn-Sham states= 16
kinetic-energy cutoff = 40.0000 Ry
charge density cutoff = 160.0000 Ry
Exchange-correlation = SLA PW PBX PBC ( 1 4 3 4 0 0)
celldm(1)= 6.740256 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:
/Users/calandra/Pw/SVN_9_7_2015/espresso/XSpectra/examples/pseudo/C_PBE_TM_2pj.UPF
MD5 check sum: e8858615eb0a4b79f05373b4879fdf67
Pseudo is Norm-conserving, Zval = 4.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 1073 points, 1 beta functions with:
l(1) = 0
PseudoPot. # 2 for C read from file:
/Users/calandra/Pw/SVN_9_7_2015/espresso/XSpectra/examples/pseudo/C_PBE_TM_2pj.UPF
MD5 check sum: e8858615eb0a4b79f05373b4879fdf67
Pseudo is Norm-conserving, Zval = 4.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 1073 points, 1 beta functions with:
l(1) = 0
atomic species valence mass pseudopotential
C_h 4.00 12.00000 C ( 1.00)
C 4.00 12.00000 C ( 1.00)
24 Sym. Ops. (no inversion) found
Cartesian axes
site n. atom positions (alat units)
1 C_h tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
2 C tau( 2) = ( 0.0000000 0.5000000 0.5000000 )
3 C tau( 3) = ( 0.5000000 0.0000000 0.5000000 )
4 C tau( 4) = ( 0.5000000 0.5000000 0.0000000 )
5 C tau( 5) = ( 0.7500000 0.7500000 0.2500000 )
6 C tau( 6) = ( 0.7500000 0.2500000 0.7500000 )
7 C tau( 7) = ( 0.2500000 0.7500000 0.7500000 )
8 C tau( 8) = ( 0.2500000 0.2500000 0.2500000 )
number of k points= 64
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0312500
k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500
k( 3) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0312500
k( 4) = ( 0.0000000 0.0000000 0.7500000), wk = 0.0312500
k( 5) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0312500
k( 6) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0312500
k( 7) = ( 0.0000000 0.2500000 0.5000000), wk = 0.0312500
k( 8) = ( 0.0000000 0.2500000 0.7500000), wk = 0.0312500
k( 9) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0312500
k( 10) = ( 0.0000000 0.5000000 0.2500000), wk = 0.0312500
k( 11) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0312500
k( 12) = ( 0.0000000 0.5000000 0.7500000), wk = 0.0312500
k( 13) = ( 0.0000000 0.7500000 0.0000000), wk = 0.0312500
k( 14) = ( 0.0000000 0.7500000 0.2500000), wk = 0.0312500
k( 15) = ( 0.0000000 0.7500000 0.5000000), wk = 0.0312500
k( 16) = ( 0.0000000 0.7500000 0.7500000), wk = 0.0312500
k( 17) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0312500
k( 18) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0312500
k( 19) = ( 0.2500000 0.0000000 0.5000000), wk = 0.0312500
k( 20) = ( 0.2500000 0.0000000 0.7500000), wk = 0.0312500
k( 21) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0312500
k( 22) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0312500
k( 23) = ( 0.2500000 0.2500000 0.5000000), wk = 0.0312500
k( 24) = ( 0.2500000 0.2500000 0.7500000), wk = 0.0312500
k( 25) = ( 0.2500000 0.5000000 0.0000000), wk = 0.0312500
k( 26) = ( 0.2500000 0.5000000 0.2500000), wk = 0.0312500
k( 27) = ( 0.2500000 0.5000000 0.5000000), wk = 0.0312500
k( 28) = ( 0.2500000 0.5000000 0.7500000), wk = 0.0312500
k( 29) = ( 0.2500000 0.7500000 0.0000000), wk = 0.0312500
k( 30) = ( 0.2500000 0.7500000 0.2500000), wk = 0.0312500
k( 31) = ( 0.2500000 0.7500000 0.5000000), wk = 0.0312500
k( 32) = ( 0.2500000 0.7500000 0.7500000), wk = 0.0312500
k( 33) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0312500
k( 34) = ( 0.5000000 0.0000000 0.2500000), wk = 0.0312500
k( 35) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0312500
k( 36) = ( 0.5000000 0.0000000 0.7500000), wk = 0.0312500
k( 37) = ( 0.5000000 0.2500000 0.0000000), wk = 0.0312500
k( 38) = ( 0.5000000 0.2500000 0.2500000), wk = 0.0312500
k( 39) = ( 0.5000000 0.2500000 0.5000000), wk = 0.0312500
k( 40) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0312500
k( 41) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0312500
k( 42) = ( 0.5000000 0.5000000 0.2500000), wk = 0.0312500
k( 43) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0312500
k( 44) = ( 0.5000000 0.5000000 0.7500000), wk = 0.0312500
k( 45) = ( 0.5000000 0.7500000 0.0000000), wk = 0.0312500
k( 46) = ( 0.5000000 0.7500000 0.2500000), wk = 0.0312500
k( 47) = ( 0.5000000 0.7500000 0.5000000), wk = 0.0312500
k( 48) = ( 0.5000000 0.7500000 0.7500000), wk = 0.0312500
k( 49) = ( 0.7500000 0.0000000 0.0000000), wk = 0.0312500
k( 50) = ( 0.7500000 0.0000000 0.2500000), wk = 0.0312500
k( 51) = ( 0.7500000 0.0000000 0.5000000), wk = 0.0312500
k( 52) = ( 0.7500000 0.0000000 0.7500000), wk = 0.0312500
k( 53) = ( 0.7500000 0.2500000 0.0000000), wk = 0.0312500
k( 54) = ( 0.7500000 0.2500000 0.2500000), wk = 0.0312500
k( 55) = ( 0.7500000 0.2500000 0.5000000), wk = 0.0312500
k( 56) = ( 0.7500000 0.2500000 0.7500000), wk = 0.0312500
k( 57) = ( 0.7500000 0.5000000 0.0000000), wk = 0.0312500
k( 58) = ( 0.7500000 0.5000000 0.2500000), wk = 0.0312500
k( 59) = ( 0.7500000 0.5000000 0.5000000), wk = 0.0312500
k( 60) = ( 0.7500000 0.5000000 0.7500000), wk = 0.0312500
k( 61) = ( 0.7500000 0.7500000 0.0000000), wk = 0.0312500
k( 62) = ( 0.7500000 0.7500000 0.2500000), wk = 0.0312500
k( 63) = ( 0.7500000 0.7500000 0.5000000), wk = 0.0312500
k( 64) = ( 0.7500000 0.7500000 0.7500000), wk = 0.0312500
Dense grid: 10443 G-vectors FFT dimensions: ( 27, 27, 27)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.33 Mb ( 1357, 16)
NL pseudopotentials 0.17 Mb ( 1357, 8)
Each V/rho on FFT grid 0.30 Mb ( 19683)
Each G-vector array 0.08 Mb ( 10443)
G-vector shells 0.00 Mb ( 156)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 0.33 Mb ( 1357, 16)
Each subspace H/S matrix 0.00 Mb ( 16, 16)
Each <psi_i|beta_j> matrix 0.00 Mb ( 8, 16)
The potential is recalculated from file :
/Users/calandra/Pw/SVN_9_7_2015/espresso/XSpectra/examples/results/tmp/diamond.save/charge-density.dat
Starting wfc are 64 atomic wfcs
Approx. ram memory needed per proc in MB = 0.065136
-------------------------------------------------------------------------
Reading core wavefunction file for the absorbing atom
-------------------------------------------------------------------------
C.wfc successfully read
-------------------------------------------------------------------------
Attributing the PAW radii
for the absorbing atom [units: Bohr radius]
-------------------------------------------------------------------------
PAW proj 1: r_paw(l= 0)= 2.25 (1.5*r_cut)
PAW proj 2: r_paw(l= 0)= 2.25 (1.5*r_cut)
PAW proj 3: r_paw(l= 1)= 2.25 (1.5*r_cut)
PAW proj 4: r_paw(l= 1)= 2.25 (1.5*r_cut)
NB: The calculation will not necessary use all these r_paw values.
- For a edge in the electric-dipole approximation,
only the r_paw(l=1) values are used.
- For a K edge in the electric-quadrupole approximation,
only the r_paw(l=2) values are used.
- For a L2 or L3 edge in the electric-quadrupole approximation,
all projectors (s, p and d) are used.
fermi_level : 0.71s CPU 0.78s WALL ( 1 calls)
-------------------------------------------------------------------------
END JOB XSpectra
-------------------------------------------------------------------------
|
