mirror of https://gitlab.com/QEF/q-e.git
461 lines
22 KiB
Plaintext
461 lines
22 KiB
Plaintext
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Program XSpectra v.5.2.0 (svn rev. 11610M) starts on 20Aug2015 at 16:21:49
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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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calculation: xanes_dipole
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xepsilon [crystallographic coordinates]: 0.000000 0.000000 1.000000
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xonly_plot: FALSE
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=> complete calculation: Lanczos + spectrum plot
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filecore (core-wavefunction file): Si.wfc
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main plot parameters:
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cut_occ_states: TRUE
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gamma_mode: constant
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-> using xgamma [eV]: 0.80
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xemin [eV]: -10.00
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xemax [eV]: 100.00
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xnepoint: 1000
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energy zero automatically set to the Fermi level
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Fermi level determined from SCF save directory (SiO2.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: SiO2.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/SiO2.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 PBE PBE ( 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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WARNING: atomic wfc # 2 for atom type 1 has zero norm
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WARNING: atomic wfc # 2 for atom type 2 has zero norm
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file O_PBE_USPP.UPF: wavefunction(s) 2S renormalized
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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 889 475 151 23595 9203 1559
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the Fermi energy is 6.4758 ev
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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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ef [eV]: 6.4758
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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 889 475 169 23595 9203 2057
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bravais-lattice index = 4
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lattice parameter (alat) = 9.2863 a.u.
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unit-cell volume = 762.9417 (a.u.)^3
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number of atoms/cell = 9
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number of atomic types = 3
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number of electrons = 48.00
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number of Kohn-Sham states= 30
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kinetic-energy cutoff = 20.0000 Ry
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charge density cutoff = 150.0000 Ry
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Exchange-correlation = SLA PW PBE PBE ( 1 4 3 4 0 0)
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celldm(1)= 9.286303 celldm(2)= 0.000000 celldm(3)= 1.100100
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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) = ( -0.500000 0.866025 0.000000 )
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a(3) = ( 0.000000 0.000000 1.100100 )
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reciprocal axes: (cart. coord. in units 2 pi/alat)
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b(1) = ( 1.000000 0.577350 -0.000000 )
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b(2) = ( 0.000000 1.154701 0.000000 )
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b(3) = ( 0.000000 -0.000000 0.909008 )
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PseudoPot. # 1 for Si read from file:
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/Users/calandra/Pw/SVN_9_7_2015/espresso/XSpectra/examples/pseudo/Si_PBE_USPP.UPF
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MD5 check sum: 2fb286e7979bc4fe35b54746d77eb429
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Pseudo is Ultrasoft, 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 1141 points, 4 beta functions with:
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l(1) = 0
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l(2) = 0
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l(3) = 1
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l(4) = 1
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Q(r) pseudized with 0 coefficients
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PseudoPot. # 2 for Si read from file:
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/Users/calandra/Pw/SVN_9_7_2015/espresso/XSpectra/examples/pseudo/Si_PBE_USPP.UPF
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MD5 check sum: 2fb286e7979bc4fe35b54746d77eb429
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Pseudo is Ultrasoft, 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 1141 points, 4 beta functions with:
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l(1) = 0
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l(2) = 0
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l(3) = 1
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l(4) = 1
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Q(r) pseudized with 0 coefficients
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PseudoPot. # 3 for O read from file:
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/Users/calandra/Pw/SVN_9_7_2015/espresso/XSpectra/examples/pseudo/O_PBE_USPP.UPF
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MD5 check sum: 390ba29e75625707450f3bd3f0eb6be9
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Pseudo is Ultrasoft, Zval = 6.0
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Generated by new atomic code, or converted to UPF format
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Using radial grid of 1269 points, 4 beta functions with:
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l(1) = 0
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l(2) = 0
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l(3) = 1
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l(4) = 1
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Q(r) pseudized with 0 coefficients
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atomic species valence mass pseudopotential
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Sih 4.00 28.08600 Si( 1.00)
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Si 4.00 28.08600 Si( 1.00)
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O 6.00 15.99940 O ( 1.00)
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2 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 Sih tau( 1) = ( 0.4700000 0.0000000 0.0000000 )
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2 Si tau( 2) = ( -0.2350000 0.4070319 0.7334000 )
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3 Si tau( 3) = ( -0.2350000 -0.4070319 0.3667000 )
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4 O tau( 4) = ( 0.2792500 0.2318350 0.1308019 )
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5 O tau( 5) = ( 0.0611500 0.3577551 0.6025981 )
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6 O tau( 6) = ( -0.3404000 0.1259201 0.8642019 )
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7 O tau( 7) = ( -0.3404000 -0.1259201 0.2358981 )
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8 O tau( 8) = ( 0.0611500 -0.3577551 0.4975019 )
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9 O tau( 9) = ( 0.2792500 -0.2318350 -0.1308019 )
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number of k points= 27 Methfessel-Paxton smearing, width (Ry)= 0.0300
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cart. coord. in units 2pi/alat
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k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0740741
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k( 2) = ( 0.0000000 0.0000000 0.3030028), wk = 0.0740741
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k( 3) = ( 0.0000000 0.0000000 0.6060055), wk = 0.0740741
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k( 4) = ( 0.0000000 0.3849002 0.0000000), wk = 0.0740741
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k( 5) = ( 0.0000000 0.3849002 0.3030028), wk = 0.0740741
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k( 6) = ( 0.0000000 0.3849002 0.6060055), wk = 0.0740741
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k( 7) = ( 0.0000000 0.7698004 0.0000000), wk = 0.0740741
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k( 8) = ( 0.0000000 0.7698004 0.3030028), wk = 0.0740741
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k( 9) = ( 0.0000000 0.7698004 0.6060055), wk = 0.0740741
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k( 10) = ( 0.3333333 0.1924501 0.0000000), wk = 0.0740741
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k( 11) = ( 0.3333333 0.1924501 0.3030028), wk = 0.0740741
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k( 12) = ( 0.3333333 0.1924501 0.6060055), wk = 0.0740741
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k( 13) = ( 0.3333333 0.5773503 0.0000000), wk = 0.0740741
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k( 14) = ( 0.3333333 0.5773503 0.3030028), wk = 0.0740741
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k( 15) = ( 0.3333333 0.5773503 0.6060055), wk = 0.0740741
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k( 16) = ( 0.3333333 0.9622504 0.0000000), wk = 0.0740741
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k( 17) = ( 0.3333333 0.9622504 0.3030028), wk = 0.0740741
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k( 18) = ( 0.3333333 0.9622504 0.6060055), wk = 0.0740741
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k( 19) = ( 0.6666667 0.3849002 0.0000000), wk = 0.0740741
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k( 20) = ( 0.6666667 0.3849002 0.3030028), wk = 0.0740741
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k( 21) = ( 0.6666667 0.3849002 0.6060055), wk = 0.0740741
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k( 22) = ( 0.6666667 0.7698004 0.0000000), wk = 0.0740741
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k( 23) = ( 0.6666667 0.7698004 0.3030028), wk = 0.0740741
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k( 24) = ( 0.6666667 0.7698004 0.6060055), wk = 0.0740741
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k( 25) = ( 0.6666667 1.1547005 0.0000000), wk = 0.0740741
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k( 26) = ( 0.6666667 1.1547005 0.3030028), wk = 0.0740741
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k( 27) = ( 0.6666667 1.1547005 0.6060055), wk = 0.0740741
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Dense grid: 23595 G-vectors FFT dimensions: ( 40, 40, 40)
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Smooth grid: 9203 G-vectors FFT dimensions: ( 27, 27, 30)
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Largest allocated arrays est. size (Mb) dimensions
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Kohn-Sham Wavefunctions 0.54 Mb ( 1184, 30)
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NL pseudopotentials 1.30 Mb ( 1184, 72)
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Each V/rho on FFT grid 0.98 Mb ( 64000)
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Each G-vector array 0.18 Mb ( 23595)
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G-vector shells 0.01 Mb ( 1138)
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Largest temporary arrays est. size (Mb) dimensions
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Auxiliary wavefunctions 0.54 Mb ( 1184, 30)
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Each subspace H/S matrix 0.01 Mb ( 30, 30)
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Each <psi_i|beta_j> matrix 0.03 Mb ( 72, 30)
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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/SiO2.save/charge-density.dat
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Starting wfc are 60 atomic wfcs
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-------------------------------------------------------------------------
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Reading core wavefunction file for the absorbing atom
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-------------------------------------------------------------------------
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Si.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)= 3.60 (1.5*r_cut)
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PAW proj 2: r_paw(l= 0)= 3.60 (1.5*r_cut)
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PAW proj 3: r_paw(l= 1)= 2.40 (from input file))
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PAW proj 4: r_paw(l= 1)= 2.40 (from input file))
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PAW proj 5: r_paw(l= 2)= 3.00 (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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init_gipaw_1: projectors nearly linearly dependent:
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ntyp = 1, l/n1/n2 = 1 2 1 0.99554741
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-------------------------------------------------------------------------
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Starting XANES calculation
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in the electric dipole approximation
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-------------------------------------------------------------------------
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Method of calculation based on the Lanczos recursion algorithm
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--------------------------------------------------------------
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- STEP 1: Construction of a kpoint-dependent Lanczos basis,
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in which the Hamiltonian is tridiagonal (each 'iter'
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corresponds to the calculation of one more Lanczos vector)
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- STEP 2: Calculation of the cross-section as a continued fraction
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averaged over the k-points.
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... Begin STEP 1 ...
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Radial transition matrix element(s) used in the calculation of the
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initial vector of the Lanczos basis (|tilde{phi}_abs> normalized)
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| For PAW proj. (l=1) #1: radial matrix element = 0.026695735
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| For PAW proj. (l=1) #2: radial matrix element = 0.024893931
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|-------------------------------------------------------------
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! k-point # 1: ( 0.0000, 0.0000, 0.0000), 0.0741, 1
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|-------------------------------------------------------------
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| Hilbert space is saturated
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| xniter is set equal to 1155
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| Increase kinetic-energy cutoff in your SCF calculation!
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okvan= T
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| Norm of the initial Lanczos vector: 0.14417308E-01
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| Estimated error at iter 50: 1.00277730
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| Estimated error at iter 100: 0.07651864
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| Estimated error at iter 150: 0.01420994
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| Estimated error at iter 200: 0.00556253
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| Estimated error at iter 250: 0.00125413
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! => CONVERGED at iter 300 with error= 0.00057385
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|-------------------------------------------------------------
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! k-point # 2: ( 0.0000, 0.0000, 0.3030), 0.0741, 1
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|-------------------------------------------------------------
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okvan= T
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| Norm of the initial Lanczos vector: 0.14419098E-01
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| Estimated error at iter 50: 1.00283537
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| Estimated error at iter 100: 0.09044884
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| Estimated error at iter 150: 0.02420809
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| Estimated error at iter 200: 0.01220361
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| Estimated error at iter 250: 0.00312395
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| Estimated error at iter 300: 0.00112913
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! => CONVERGED at iter 350 with error= 0.00023178
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|-------------------------------------------------------------
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! k-point # 3: ( 0.0000, 0.0000, 0.6060), 0.0741, 1
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|-------------------------------------------------------------
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okvan= T
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| Norm of the initial Lanczos vector: 0.14419098E-01
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| Estimated error at iter 50: 1.00283537
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| Estimated error at iter 100: 0.09044884
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| Estimated error at iter 150: 0.02421656
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| Estimated error at iter 200: 0.01237198
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| Estimated error at iter 250: 0.00357142
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| Estimated error at iter 300: 0.00113671
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! => CONVERGED at iter 350 with error= 0.00024485
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|-------------------------------------------------------------
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! k-point # 4: ( 0.0000, 0.3849, 0.0000), 0.0741, 1
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|-------------------------------------------------------------
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| Hilbert space is saturated
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| xniter is set equal to 1150
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| Increase kinetic-energy cutoff in your SCF calculation!
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okvan= T
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| Norm of the initial Lanczos vector: 0.14419678E-01
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| Estimated error at iter 50: 1.00287354
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| Estimated error at iter 100: 0.10922284
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| Estimated error at iter 150: 0.02155831
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| Estimated error at iter 200: 0.00899210
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| Estimated error at iter 250: 0.00314158
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| Estimated error at iter 300: 0.00122132
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! => CONVERGED at iter 350 with error= 0.00056770
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|-------------------------------------------------------------
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! k-point # 5: ( 0.0000, 0.3849, 0.3030), 0.0741, 1
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|-------------------------------------------------------------
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okvan= T
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| Norm of the initial Lanczos vector: 0.14417436E-01
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| Estimated error at iter 50: 1.00285922
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| Estimated error at iter 100: 0.10769202
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| Estimated error at iter 150: 0.02801034
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| Estimated error at iter 200: 0.00771331
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| Estimated error at iter 250: 0.00300996
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| Estimated error at iter 300: 0.00126374
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! => CONVERGED at iter 350 with error= 0.00047347
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|-------------------------------------------------------------
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! k-point # 6: ( 0.0000, 0.3849, 0.6060), 0.0741, 1
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|-------------------------------------------------------------
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okvan= T
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| Norm of the initial Lanczos vector: 0.14417348E-01
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| Estimated error at iter 50: 1.00288690
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| Estimated error at iter 100: 0.12309929
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| Estimated error at iter 150: 0.02677024
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| Estimated error at iter 200: 0.01060518
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| Estimated error at iter 250: 0.00350476
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! => CONVERGED at iter 300 with error= 0.00095008
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|-------------------------------------------------------------
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! k-point # 7: ( 0.0000, 0.7698, 0.0000), 0.0741, 1
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|-------------------------------------------------------------
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| Hilbert space is saturated
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| xniter is set equal to 1150
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| Increase kinetic-energy cutoff in your SCF calculation!
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okvan= T
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| Norm of the initial Lanczos vector: 0.14419678E-01
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| Estimated error at iter 50: 1.00287354
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| Estimated error at iter 100: 0.10922284
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| Estimated error at iter 150: 0.02156013
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| Estimated error at iter 200: 0.00872405
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| Estimated error at iter 250: 0.00363369
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| Estimated error at iter 300: 0.00116392
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! => CONVERGED at iter 350 with error= 0.00044240
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|-------------------------------------------------------------
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! k-point # 8: ( 0.0000, 0.7698, 0.3030), 0.0741, 1
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|-------------------------------------------------------------
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okvan= T
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| Norm of the initial Lanczos vector: 0.14417348E-01
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| Estimated error at iter 50: 1.00288690
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| Estimated error at iter 100: 0.12309929
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| Estimated error at iter 150: 0.02659503
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| Estimated error at iter 200: 0.00986091
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| Estimated error at iter 250: 0.00345126
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! => CONVERGED at iter 300 with error= 0.00087137
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|-------------------------------------------------------------
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! k-point # 9: ( 0.0000, 0.7698, 0.6060), 0.0741, 1
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|-------------------------------------------------------------
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okvan= T
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| Norm of the initial Lanczos vector: 0.14417436E-01
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| Estimated error at iter 50: 1.00285922
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| Estimated error at iter 100: 0.10769202
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| Estimated error at iter 150: 0.02799464
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| Estimated error at iter 200: 0.00782435
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| Estimated error at iter 250: 0.00291619
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| Estimated error at iter 300: 0.00133196
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! => CONVERGED at iter 350 with error= 0.00056027
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|-------------------------------------------------------------
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! k-point # 10: ( 0.3333, 0.1925, 0.0000), 0.0741, 1
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|-------------------------------------------------------------
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| Hilbert space is saturated
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| xniter is set equal to 1150
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| Increase kinetic-energy cutoff in your SCF calculation!
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okvan= T
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| Norm of the initial Lanczos vector: 0.14419907E-01
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| Estimated error at iter 50: 1.00282646
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| Estimated error at iter 100: 0.07749673
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| Estimated error at iter 150: 0.02524323
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| Estimated error at iter 200: 0.01215333
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| Estimated error at iter 250: 0.00355567
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| Estimated error at iter 300: 0.00130152
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! => CONVERGED at iter 350 with error= 0.00035648
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|-------------------------------------------------------------
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|
! k-point # 11: ( 0.3333, 0.1925, 0.3030), 0.0741, 1
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|
|-------------------------------------------------------------
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|
okvan= T
|
|
| Norm of the initial Lanczos vector: 0.14417335E-01
|
|
| Estimated error at iter 50: 1.00283190
|
|
| Estimated error at iter 100: 0.10635822
|
|
| Estimated error at iter 150: 0.02091974
|
|
| Estimated error at iter 200: 0.00921490
|
|
| Estimated error at iter 250: 0.00325435
|
|
| Estimated error at iter 300: 0.00130754
|
|
! => CONVERGED at iter 350 with error= 0.00043617
|
|
|-------------------------------------------------------------
|
|
! k-point # 12: ( 0.3333, 0.1925, 0.6060), 0.0741, 1
|
|
|-------------------------------------------------------------
|
|
okvan= T
|
|
| Norm of the initial Lanczos vector: 0.14417428E-01
|
|
| Estimated error at iter 50: 1.00285415
|
|
| Estimated error at iter 100: 0.10430261
|
|
| Estimated error at iter 150: 0.02684842
|
|
| Estimated error at iter 200: 0.01211073
|
|
| Estimated error at iter 250: 0.00406251
|
|
| Estimated error at iter 300: 0.00109834
|
|
! => CONVERGED at iter 350 with error= 0.00049478
|
|
|-------------------------------------------------------------
|
|
! k-point # 13: ( 0.3333, 0.5774, 0.0000), 0.0741, 1
|
|
|-------------------------------------------------------------
|
|
Calculation not finished
|
|
|
|
Results of STEP 1 successfully written in x_save_file
|
|
x_save_file name:
|
|
-> SiO2.xspectra_dip_restart_1.sav
|
|
x_save_file version: 2
|
|
|
|
... End STEP 1 ...
|
|
|