mirror of https://gitlab.com/QEF/q-e.git
286 lines
14 KiB
Plaintext
286 lines
14 KiB
Plaintext
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Program XSpectra v.5.2.0 (svn rev. 11610M) starts on 20Aug2015 at 16:32:34
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This program is part of the open-source Quantum ESPRESSO suite
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for quantum simulation of materials; please cite
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"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
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URL http://www.quantum-espresso.org",
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in publications or presentations arising from this work. More details at
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http://www.quantum-espresso.org/quote
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Parallel version (MPI), running on 1 processors
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-------------------------------------------------------------------------
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__ ____ _
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\ \/ / _\_ __ ___ ___| |_ _ __ __ _
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\ /\ \| '_ \ / _ \/ __| __| '__/ _` |
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/ \_\ \ |_) | __/ (__| |_| | | (_| |
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/_/\_\__/ .__/ \___|\___|\__|_| \__,_|
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In publications arising from the use of XSpectra, please cite:
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- O. Bunau and M. Calandra,
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Phys. Rev. B 87, 205105 (2013)
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- Ch. Gougoussis, M. Calandra, A. P. Seitsonen, F. Mauri,
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Phys. Rev. B 80, 075102 (2009)
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- M. Taillefumier, D. Cabaret, A. M. Flank, and F. Mauri,
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Phys. Rev. B 66, 195107 (2002)
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-------------------------------------------------------------------------
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Reading input_file
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-------------------------------------------------------------------------
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xepsilon [crystallographic coordinates]: 1.000000 0.000000 0.000000
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xonly_plot: FALSE
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=> complete calculation: Lanczos + spectrum plot
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filecore (core-wavefunction file): C.wfc
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main plot parameters:
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cut_occ_states: FALSE
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gamma_mode: constant
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-> using xgamma [eV]: 0.10
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xemin [eV]: 0.00
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xemax [eV]: 10.00
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xnepoint: 100
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energy zero automatically set to the Fermi level
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Fermi level determined from SCF save directory (diamondh.save)
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NB: For an insulator (SCF calculated with occupations="fixed")
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the Fermi level will be placed at the position of HOMO.
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WARNING: variable ef_r is obsolete
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-------------------------------------------------------------------------
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Reading SCF save directory: diamondh.save
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-------------------------------------------------------------------------
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Reading data from directory:
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/Users/calandra/Pw/SVN_9_7_2015/espresso/XSpectra/examples/results/tmp/diamondh.save
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Info: using nr1, nr2, nr3 values from input
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Info: using nr1, nr2, nr3 values from input
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IMPORTANT: XC functional enforced from input :
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Exchange-correlation = SLA PW PBX PBC ( 1 4 3 4 0 0)
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Any further DFT definition will be discarded
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Please, verify this is what you really want
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G-vector sticks info
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--------------------
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sticks: dense smooth PW G-vecs: dense smooth PW
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Sum 577 577 185 10443 10443 1863
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highest occupied level (ev): 12.7945
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-------------------------------------------------------------------------
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Getting the Fermi energy
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-------------------------------------------------------------------------
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From SCF save directory:
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ehomo [eV]: 12.7945 (highest occupied level)
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No LUMO value in SCF calculation
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ef [eV]: 12.7945
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-> ef (in eV) will be written in x_save_file
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-------------------------------------------------------------------------
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Energy zero of the spectrum
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-------------------------------------------------------------------------
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-> ef will be used as energy zero of the spectrum
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G-vector sticks info
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--------------------
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sticks: dense smooth PW G-vecs: dense smooth PW
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Sum 577 577 213 10443 10443 2205
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bravais-lattice index = 1
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lattice parameter (alat) = 6.7403 a.u.
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unit-cell volume = 306.2169 (a.u.)^3
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number of atoms/cell = 8
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number of atomic types = 2
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number of electrons = 32.00
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number of Kohn-Sham states= 16
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kinetic-energy cutoff = 40.0000 Ry
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charge density cutoff = 160.0000 Ry
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Exchange-correlation = SLA PW PBX PBC ( 1 4 3 4 0 0)
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celldm(1)= 6.740256 celldm(2)= 0.000000 celldm(3)= 0.000000
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celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
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crystal axes: (cart. coord. in units of alat)
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a(1) = ( 1.000000 0.000000 0.000000 )
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a(2) = ( 0.000000 1.000000 0.000000 )
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a(3) = ( 0.000000 0.000000 1.000000 )
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reciprocal axes: (cart. coord. in units 2 pi/alat)
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b(1) = ( 1.000000 0.000000 0.000000 )
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b(2) = ( 0.000000 1.000000 0.000000 )
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b(3) = ( 0.000000 0.000000 1.000000 )
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PseudoPot. # 1 for C read from file:
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/Users/calandra/Pw/SVN_9_7_2015/espresso/XSpectra/examples/pseudo/Ch_PBE_TM_2pj.UPF
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MD5 check sum: ef0cb3dee31bd9e4ba2a832a2c716264
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Pseudo is Norm-conserving, Zval = 5.0
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Generated by new atomic code, or converted to UPF format
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Using radial grid of 1073 points, 1 beta functions with:
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l(1) = 0
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PseudoPot. # 2 for C read from file:
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/Users/calandra/Pw/SVN_9_7_2015/espresso/XSpectra/examples/pseudo/C_PBE_TM_2pj.UPF
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MD5 check sum: e8858615eb0a4b79f05373b4879fdf67
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Pseudo is Norm-conserving, Zval = 4.0
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Generated by new atomic code, or converted to UPF format
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Using radial grid of 1073 points, 1 beta functions with:
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l(1) = 0
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atomic species valence mass pseudopotential
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C_h 5.00 12.00000 C ( 1.00)
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C 4.00 12.00000 C ( 1.00)
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24 Sym. Ops. (no inversion) found
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Cartesian axes
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site n. atom positions (alat units)
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1 C_h tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
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2 C tau( 2) = ( 0.0000000 0.5000000 0.5000000 )
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3 C tau( 3) = ( 0.5000000 0.0000000 0.5000000 )
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4 C tau( 4) = ( 0.5000000 0.5000000 0.0000000 )
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5 C tau( 5) = ( 0.7500000 0.7500000 0.2500000 )
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6 C tau( 6) = ( 0.7500000 0.2500000 0.7500000 )
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7 C tau( 7) = ( 0.2500000 0.7500000 0.7500000 )
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8 C tau( 8) = ( 0.2500000 0.2500000 0.2500000 )
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number of k points= 64
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cart. coord. in units 2pi/alat
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k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0312500
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k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500
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k( 3) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0312500
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k( 4) = ( 0.0000000 0.0000000 0.7500000), wk = 0.0312500
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k( 5) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0312500
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k( 6) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0312500
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k( 7) = ( 0.0000000 0.2500000 0.5000000), wk = 0.0312500
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k( 8) = ( 0.0000000 0.2500000 0.7500000), wk = 0.0312500
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k( 9) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0312500
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k( 10) = ( 0.0000000 0.5000000 0.2500000), wk = 0.0312500
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k( 11) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0312500
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k( 12) = ( 0.0000000 0.5000000 0.7500000), wk = 0.0312500
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k( 13) = ( 0.0000000 0.7500000 0.0000000), wk = 0.0312500
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k( 14) = ( 0.0000000 0.7500000 0.2500000), wk = 0.0312500
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k( 15) = ( 0.0000000 0.7500000 0.5000000), wk = 0.0312500
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k( 16) = ( 0.0000000 0.7500000 0.7500000), wk = 0.0312500
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k( 17) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0312500
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k( 18) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0312500
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k( 19) = ( 0.2500000 0.0000000 0.5000000), wk = 0.0312500
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k( 20) = ( 0.2500000 0.0000000 0.7500000), wk = 0.0312500
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k( 21) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0312500
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k( 22) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0312500
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k( 23) = ( 0.2500000 0.2500000 0.5000000), wk = 0.0312500
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k( 24) = ( 0.2500000 0.2500000 0.7500000), wk = 0.0312500
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k( 25) = ( 0.2500000 0.5000000 0.0000000), wk = 0.0312500
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k( 26) = ( 0.2500000 0.5000000 0.2500000), wk = 0.0312500
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k( 27) = ( 0.2500000 0.5000000 0.5000000), wk = 0.0312500
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k( 28) = ( 0.2500000 0.5000000 0.7500000), wk = 0.0312500
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k( 29) = ( 0.2500000 0.7500000 0.0000000), wk = 0.0312500
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k( 30) = ( 0.2500000 0.7500000 0.2500000), wk = 0.0312500
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k( 31) = ( 0.2500000 0.7500000 0.5000000), wk = 0.0312500
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k( 32) = ( 0.2500000 0.7500000 0.7500000), wk = 0.0312500
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k( 33) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0312500
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k( 34) = ( 0.5000000 0.0000000 0.2500000), wk = 0.0312500
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k( 35) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0312500
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k( 36) = ( 0.5000000 0.0000000 0.7500000), wk = 0.0312500
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k( 37) = ( 0.5000000 0.2500000 0.0000000), wk = 0.0312500
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k( 38) = ( 0.5000000 0.2500000 0.2500000), wk = 0.0312500
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k( 39) = ( 0.5000000 0.2500000 0.5000000), wk = 0.0312500
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k( 40) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0312500
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k( 41) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0312500
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k( 42) = ( 0.5000000 0.5000000 0.2500000), wk = 0.0312500
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k( 43) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0312500
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k( 44) = ( 0.5000000 0.5000000 0.7500000), wk = 0.0312500
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k( 45) = ( 0.5000000 0.7500000 0.0000000), wk = 0.0312500
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k( 46) = ( 0.5000000 0.7500000 0.2500000), wk = 0.0312500
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k( 47) = ( 0.5000000 0.7500000 0.5000000), wk = 0.0312500
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k( 48) = ( 0.5000000 0.7500000 0.7500000), wk = 0.0312500
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k( 49) = ( 0.7500000 0.0000000 0.0000000), wk = 0.0312500
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k( 50) = ( 0.7500000 0.0000000 0.2500000), wk = 0.0312500
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k( 51) = ( 0.7500000 0.0000000 0.5000000), wk = 0.0312500
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k( 52) = ( 0.7500000 0.0000000 0.7500000), wk = 0.0312500
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k( 53) = ( 0.7500000 0.2500000 0.0000000), wk = 0.0312500
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k( 54) = ( 0.7500000 0.2500000 0.2500000), wk = 0.0312500
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k( 55) = ( 0.7500000 0.2500000 0.5000000), wk = 0.0312500
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k( 56) = ( 0.7500000 0.2500000 0.7500000), wk = 0.0312500
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k( 57) = ( 0.7500000 0.5000000 0.0000000), wk = 0.0312500
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k( 58) = ( 0.7500000 0.5000000 0.2500000), wk = 0.0312500
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k( 59) = ( 0.7500000 0.5000000 0.5000000), wk = 0.0312500
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k( 60) = ( 0.7500000 0.5000000 0.7500000), wk = 0.0312500
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k( 61) = ( 0.7500000 0.7500000 0.0000000), wk = 0.0312500
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k( 62) = ( 0.7500000 0.7500000 0.2500000), wk = 0.0312500
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k( 63) = ( 0.7500000 0.7500000 0.5000000), wk = 0.0312500
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k( 64) = ( 0.7500000 0.7500000 0.7500000), wk = 0.0312500
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Dense grid: 10443 G-vectors FFT dimensions: ( 27, 27, 27)
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Largest allocated arrays est. size (Mb) dimensions
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Kohn-Sham Wavefunctions 0.33 Mb ( 1357, 16)
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NL pseudopotentials 0.17 Mb ( 1357, 8)
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Each V/rho on FFT grid 0.30 Mb ( 19683)
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Each G-vector array 0.08 Mb ( 10443)
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G-vector shells 0.00 Mb ( 156)
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Largest temporary arrays est. size (Mb) dimensions
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Auxiliary wavefunctions 0.33 Mb ( 1357, 16)
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Each subspace H/S matrix 0.00 Mb ( 16, 16)
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Each <psi_i|beta_j> matrix 0.00 Mb ( 8, 16)
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The potential is recalculated from file :
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/Users/calandra/Pw/SVN_9_7_2015/espresso/XSpectra/examples/results/tmp/diamondh.save/charge-density.dat
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Starting wfc are 64 atomic wfcs
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Approx. ram memory needed per proc in MB = 0.065136
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-------------------------------------------------------------------------
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Reading core wavefunction file for the absorbing atom
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-------------------------------------------------------------------------
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C.wfc successfully read
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-------------------------------------------------------------------------
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Attributing the PAW radii
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for the absorbing atom [units: Bohr radius]
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-------------------------------------------------------------------------
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PAW proj 1: r_paw(l= 0)= 2.25 (1.5*r_cut)
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PAW proj 2: r_paw(l= 0)= 2.25 (1.5*r_cut)
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PAW proj 3: r_paw(l= 1)= 2.25 (1.5*r_cut)
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PAW proj 4: r_paw(l= 1)= 2.25 (1.5*r_cut)
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NB: The calculation will not necessary use all these r_paw values.
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- For a edge in the electric-dipole approximation,
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only the r_paw(l=1) values are used.
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- For a K edge in the electric-quadrupole approximation,
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only the r_paw(l=2) values are used.
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- For a L2 or L3 edge in the electric-quadrupole approximation,
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all projectors (s, p and d) are used.
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fermi_level : 0.71s CPU 0.78s WALL ( 1 calls)
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-------------------------------------------------------------------------
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END JOB XSpectra
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