mirror of https://gitlab.com/QEF/q-e.git
356 lines
15 KiB
Plaintext
356 lines
15 KiB
Plaintext
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Program XSpectra v.5.2.0 (svn rev. 11610M) starts on 23Jul2015 at 19:13:34
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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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calculation: xanes_dipole
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xepsilon [crystallographic coordinates]: 1.000000 1.000000 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): Cu.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]: 0.50
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xemin [eV]: -10.00
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xemax [eV]: 80.00
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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 (Cu_halfh.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: Cu_halfh.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/Cu_halfh.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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WARNING: atomic wfc # 6 for atom type 1 has zero norm
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WARNING: atomic wfc # 7 for atom type 1 has zero norm
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WARNING: atomic wfc # 6 for atom type 2 has zero norm
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WARNING: atomic wfc # 7 for atom type 2 has zero norm
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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 2869 1159 295 101549 25821 3215
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Check: negative/imaginary core charge= -0.000111 0.000000
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negative rho (up, down): 3.315E-02 0.000E+00
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the Fermi energy is 11.5554 ev
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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 2869 1159 295 101549 25821 3215
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bravais-lattice index = 2
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lattice parameter (alat) = 20.4146 a.u.
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unit-cell volume = 2126.9774 (a.u.)^3
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number of atoms/cell = 27
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number of atomic types = 2
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number of electrons = 297.00
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number of Kohn-Sham states= 179
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kinetic-energy cutoff = 20.0000 Ry
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charge density cutoff = 200.0000 Ry
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Exchange-correlation = SLA PW PBX PBC ( 1 4 3 4 0 0)
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celldm(1)= 20.414604 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) = ( -0.500000 0.000000 0.500000 )
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a(2) = ( 0.000000 0.500000 0.500000 )
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a(3) = ( -0.500000 0.500000 0.000000 )
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reciprocal axes: (cart. coord. in units 2 pi/alat)
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b(1) = ( -1.000000 -1.000000 1.000000 )
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b(2) = ( 1.000000 1.000000 1.000000 )
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b(3) = ( -1.000000 1.000000 -1.000000 )
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PseudoPot. # 1 for Cu read from file:
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/Users/calandra/Pw/SVN_9_7_2015/espresso/XSpectra/examples/pseudo/Cu_halfh_US_PBE_3pj.UPF
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MD5 check sum: 8d1ade244524d2e9e9002c5f39bae375
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Pseudo is Ultrasoft + core correction, Zval = 11.5
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Generated by new atomic code, or converted to UPF format
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Using radial grid of 1199 points, 6 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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l(5) = 2
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l(6) = 2
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Q(r) pseudized with 0 coefficients
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PseudoPot. # 2 for Cu read from file:
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/Users/calandra/Pw/SVN_9_7_2015/espresso/XSpectra/examples/pseudo/Cu_US_PBE_3pj_lowE.UPF
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MD5 check sum: 12d8352882989a2866661a2a32bec440
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Pseudo is Ultrasoft + core correction, Zval = 11.0
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Generated by new atomic code, or converted to UPF format
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Using radial grid of 1199 points, 6 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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l(5) = 2
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l(6) = 2
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Q(r) pseudized with 0 coefficients
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atomic species valence mass pseudopotential
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Cuh 11.50 1.00000 Cu( 1.00)
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Cu 11.00 1.00000 Cu( 1.00)
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48 Sym. Ops., with inversion, found
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Cartesian axes
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site n. atom positions (alat units)
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1 Cu tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
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2 Cuh tau( 2) = ( -0.1666667 0.0000000 0.1666667 )
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3 Cu tau( 3) = ( -0.1666667 0.1666667 0.0000000 )
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4 Cu tau( 4) = ( 0.0000000 0.1666667 0.1666667 )
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5 Cu tau( 5) = ( -0.3333333 0.1666667 0.1666667 )
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6 Cu tau( 6) = ( -0.1666667 0.3333333 0.1666667 )
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7 Cu tau( 7) = ( -0.1666667 0.1666667 0.3333333 )
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8 Cu tau( 8) = ( -0.3333333 0.0000000 0.3333333 )
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9 Cu tau( 9) = ( 0.0000000 0.3333333 0.3333333 )
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10 Cu tau( 10) = ( -0.3333333 0.3333333 0.0000000 )
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11 Cu tau( 11) = ( -0.6666667 0.6666667 0.6666667 )
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12 Cu tau( 12) = ( -0.5000000 0.5000000 0.6666667 )
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13 Cu tau( 13) = ( -0.6666667 0.5000000 0.5000000 )
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14 Cu tau( 14) = ( -0.5000000 0.6666667 0.5000000 )
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15 Cu tau( 15) = ( -0.3333333 0.6666667 0.3333333 )
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16 Cu tau( 16) = ( -0.3333333 0.5000000 0.5000000 )
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17 Cu tau( 17) = ( -0.3333333 0.3333333 0.6666667 )
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18 Cu tau( 18) = ( -0.5000000 0.3333333 0.5000000 )
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19 Cu tau( 19) = ( -0.6666667 0.3333333 0.3333333 )
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20 Cu tau( 20) = ( -0.5000000 0.5000000 0.3333333 )
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21 Cu tau( 21) = ( -0.1666667 0.3333333 0.5000000 )
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22 Cu tau( 22) = ( -0.3333333 0.1666667 0.5000000 )
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23 Cu tau( 23) = ( -0.5000000 0.1666667 0.3333333 )
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24 Cu tau( 24) = ( -0.5000000 0.3333333 0.1666667 )
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25 Cu tau( 25) = ( -0.3333333 0.5000000 0.1666667 )
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26 Cu tau( 26) = ( -0.1666667 0.5000000 0.3333333 )
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27 Cu tau( 27) = ( -0.3333333 0.3333333 0.3333333 )
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number of k points= 1 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 = 2.0000000
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Dense grid: 101549 G-vectors FFT dimensions: ( 72, 72, 72)
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Smooth grid: 25821 G-vectors FFT dimensions: ( 45, 45, 45)
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Largest allocated arrays est. size (Mb) dimensions
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Kohn-Sham Wavefunctions 8.78 Mb ( 3215, 179)
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NL pseudopotentials 23.84 Mb ( 3215, 486)
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Each V/rho on FFT grid 5.70 Mb ( 373248)
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Each G-vector array 0.77 Mb ( 101549)
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G-vector shells 0.01 Mb ( 705)
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Largest temporary arrays est. size (Mb) dimensions
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Auxiliary wavefunctions 8.78 Mb ( 3215, 179)
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Each subspace H/S matrix 0.49 Mb ( 179, 179)
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Each <psi_i|beta_j> matrix 1.33 Mb ( 486, 179)
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Check: negative/imaginary core charge= -0.000111 0.000000
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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/Cu_halfh.save/charge-density.dat
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negative rho (up, down): 3.315E-02 0.000E+00
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Starting wfc are 351 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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Cu.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)= 2.00 (from input file))
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PAW proj 2: r_paw(l= 0)= 2.00 (from input file))
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PAW proj 3: r_paw(l= 1)= 3.60 (1.5*r_cut)
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PAW proj 4: r_paw(l= 1)= 3.60 (1.5*r_cut)
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PAW proj 5: r_paw(l= 2)= 2.00 (from input file))
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PAW proj 6: r_paw(l= 2)= 2.00 (from input file))
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PAW proj 7: r_paw(l= 2)= 2.00 (from input file))
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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 = 0 2 1 0.99876032
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init_gipaw_1: projectors nearly linearly dependent:
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ntyp = 1, l/n1/n2 = 2 3 2 0.99977665
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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]: 11.5554
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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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-------------------------------------------------------------------------
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Starting XANES calculation
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in the electric dipole approximation
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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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5
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There are 3 projectors/channels
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for angular moment 2 and atom type 1
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There are 2 projectors/channels
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for angular moment 0 and atom type 1
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----------------------------------------------------------------
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l = 2 Radial matrix element proj. ( 1)= 0.37816371
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l = 2 Radial matrix element proj. ( 2)= 0.08314184
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l = 2 Radial matrix element proj. ( 3)= 0.07116135
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l = 0 Radial matrix element proj. ( 1)= 0.01838539
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l = 0 Radial matrix element proj. ( 2)= 0.01802917
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----------------------------------------------------------------
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The value of the radial integrals for different l cannot be compared.
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Remember the AE wfc do not have the same norm !
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Starting k-point : 1
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total cpu time spent up to now is 10.24 secs
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Hilbert space is saturated
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xniter is set equal to 3215
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Hint: Increase Kinetic Energy cutoff in your SCF simulation
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total cpu time spent 1 is 10.27 secs
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total cpu time spent 3 is 10.28 secs
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norm initial vector= 0.033974487923153635
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Starting lanczos
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| Estimated error at iter 500: 1.00207263
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! => CONVERGED at iter 1000 with error= 0.00000000
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total cpu time spent 4 is 34.15 secs
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Starting k-point : 1
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total cpu time spent up to now is 34.17 secs
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Hilbert space is saturated
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xniter is set equal to 3215
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Hint: Increase Kinetic Energy cutoff in your SCF simulation
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total cpu time spent 1 is 34.19 secs
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total cpu time spent 3 is 34.19 secs
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norm initial vector= 0.04804718183762305
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Starting lanczos
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| Estimated error at iter 500: 1.00207263
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! => CONVERGED at iter 1000 with error= 0.00000000
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total cpu time spent 4 is 58.05 secs
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Results of STEP 1 successfully written in x_save_file
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x_save_file name:
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-> xanes.sav
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x_save_file version: 2
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... End STEP 1 ...
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... Begin STEP 2 ...
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The spectrum is calculated using the following parameters:
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energy-zero of the spectrum [eV]: 11.5554
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the occupied states are cut
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xemin [eV]: -10.00
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xemax [eV]: 80.00
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xnepoint: 1000
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constant broadening parameter [eV]: 0.500
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Core level energy [eV]: -952.3
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(from electron binding energy of neutral atoms in X-ray data booklet)
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Cross-section successfully written in xanes.dat
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... End STEP 2 ...
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xanes : 61.76s CPU 62.48s WALL ( 1 calls)
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-------------------------------------------------------------------------
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END JOB XSpectra
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-------------------------------------------------------------------------
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