mirror of https://gitlab.com/QEF/q-e.git
2917 lines
114 KiB
Plaintext
2917 lines
114 KiB
Plaintext
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Program XSpectra v.5.2.0 (svn rev. 11610M) starts on 23Jul2015 at 19: 8: 1
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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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xe0 [eV]: 11.533500 (energy zero read in input file)
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WARNING: variable ef_r is obsolete
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-------------------------------------------------------------------------
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Reading SCF save directory: Cu.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.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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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 313 121 43 3719 941 181
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Check: negative/imaginary core charge= -0.000110 0.000000
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negative rho (up, down): 1.147E-03 0.000E+00
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the Fermi energy is 11.5335 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 313 121 55 3719 941 259
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bravais-lattice index = 2
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lattice parameter (alat) = 6.8049 a.u.
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unit-cell volume = 78.7769 (a.u.)^3
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number of atoms/cell = 1
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number of atomic types = 1
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number of electrons = 11.00
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number of Kohn-Sham states= 20
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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)= 6.804868 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_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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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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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) = ( -0.3333333 0.3333333 -0.3333333), wk = 0.0740741
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k( 3) = ( -0.6666667 0.6666667 -0.6666667), wk = 0.0740741
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k( 4) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0740741
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k( 5) = ( 0.0000000 0.6666667 0.0000000), wk = 0.0740741
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k( 6) = ( -0.3333333 1.0000000 -0.3333333), wk = 0.0740741
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k( 7) = ( 0.6666667 0.6666667 0.6666667), wk = 0.0740741
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k( 8) = ( 0.3333333 1.0000000 0.3333333), wk = 0.0740741
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k( 9) = ( 0.0000000 1.3333333 0.0000000), wk = 0.0740741
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k( 10) = ( -0.3333333 -0.3333333 0.3333333), wk = 0.0740741
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k( 11) = ( -0.6666667 0.0000000 0.0000000), wk = 0.0740741
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k( 12) = ( -1.0000000 0.3333333 -0.3333333), wk = 0.0740741
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k( 13) = ( 0.0000000 0.0000000 0.6666667), wk = 0.0740741
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k( 14) = ( -0.3333333 0.3333333 0.3333333), wk = 0.0740741
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k( 15) = ( -0.6666667 0.6666667 0.0000000), wk = 0.0740741
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k( 16) = ( 0.3333333 0.3333333 1.0000000), wk = 0.0740741
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k( 17) = ( 0.0000000 0.6666667 0.6666667), wk = 0.0740741
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k( 18) = ( -0.3333333 1.0000000 0.3333333), wk = 0.0740741
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k( 19) = ( -0.6666667 -0.6666667 0.6666667), wk = 0.0740741
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k( 20) = ( -1.0000000 -0.3333333 0.3333333), wk = 0.0740741
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k( 21) = ( -1.3333333 0.0000000 0.0000000), wk = 0.0740741
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k( 22) = ( -0.3333333 -0.3333333 1.0000000), wk = 0.0740741
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k( 23) = ( -0.6666667 0.0000000 0.6666667), wk = 0.0740741
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k( 24) = ( -1.0000000 0.3333333 0.3333333), wk = 0.0740741
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k( 25) = ( 0.0000000 0.0000000 1.3333333), wk = 0.0740741
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k( 26) = ( -0.3333333 0.3333333 1.0000000), wk = 0.0740741
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k( 27) = ( -0.6666667 0.6666667 0.6666667), wk = 0.0740741
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Dense grid: 3719 G-vectors FFT dimensions: ( 24, 24, 24)
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Smooth grid: 941 G-vectors FFT dimensions: ( 15, 15, 15)
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Largest allocated arrays est. size (Mb) dimensions
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Kohn-Sham Wavefunctions 0.04 Mb ( 129, 20)
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NL pseudopotentials 0.04 Mb ( 129, 18)
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Each V/rho on FFT grid 0.21 Mb ( 13824)
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Each G-vector array 0.03 Mb ( 3719)
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G-vector shells 0.00 Mb ( 80)
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Largest temporary arrays est. size (Mb) dimensions
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Auxiliary wavefunctions 0.04 Mb ( 129, 20)
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Each subspace H/S matrix 0.01 Mb ( 20, 20)
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Each <psi_i|beta_j> matrix 0.01 Mb ( 18, 20)
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Check: negative/imaginary core charge= -0.000110 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.save/charge-density.dat
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negative rho (up, down): 1.147E-03 0.000E+00
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Starting wfc are 13 atomic + 7 random wfc
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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)= 3.90 (1.5*r_cut)
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PAW proj 4: r_paw(l= 1)= 3.90 (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 0.99956036
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init_gipaw_1: projectors nearly linearly dependent:
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ntyp = 1, l/n1/n2 = 2 2 1 0.99193902
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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]: 11.5335
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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 NOT be used as energy zero of the spectrum
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(because xe0 read in input file)
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-------------------------------------------------------------------------
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Verification of the PAW relations
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-------------------------------------------------------------------------
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atom type total number of projectors
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1 7
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atom type l number of projectors per ang. mom.
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1 0 2
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1 1 2
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1 2 3
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Overlaps between partial waves and projectors (radial)
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------------------------------------------------------
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< ilde{phi}_{l,n} | ilde{p}_{l,nn} > = delta_{n,nn} ?
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<tilde{phi}_ 1 0 |tilde{p}_ 1 0>= 0.99989593
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<tilde{phi}_ 1 0 |tilde{p}_ 2 0>= 0.00010369
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<tilde{phi}_ 2 0 |tilde{p}_ 1 0>= -0.00008699
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<tilde{phi}_ 2 0 |tilde{p}_ 2 0>= 1.00008669
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<tilde{phi}_ 3 1 |tilde{p}_ 3 1>= 0.99998812
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<tilde{phi}_ 3 1 |tilde{p}_ 4 1>= 0.00001179
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<tilde{phi}_ 4 1 |tilde{p}_ 3 1>= -0.00000091
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<tilde{phi}_ 4 1 |tilde{p}_ 4 1>= 1.00000100
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<tilde{phi}_ 5 2 |tilde{p}_ 5 2>= 0.99459426
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<tilde{phi}_ 5 2 |tilde{p}_ 6 2>= 0.00832889
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<tilde{phi}_ 5 2 |tilde{p}_ 7 2>= -0.00304440
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<tilde{phi}_ 6 2 |tilde{p}_ 5 2>= -0.00251268
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<tilde{phi}_ 6 2 |tilde{p}_ 6 2>= 1.00387220
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<tilde{phi}_ 6 2 |tilde{p}_ 7 2>= -0.00141582
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<tilde{phi}_ 7 2 |tilde{p}_ 5 2>= 0.00250213
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<tilde{phi}_ 7 2 |tilde{p}_ 6 2>= -0.00385313
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<tilde{phi}_ 7 2 |tilde{p}_ 7 2>= 1.00140727
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Checking normalization of pseudo,ae wfc and projectors
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(radial part only, integral up to r_c)
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------------------------------------------------------
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l, n, |proj|^2, |pswf|^2 , |aewf|^2
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0 1 714.55804275 0.94306826 1.48693352
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0 2 727.12731377 0.86700298 1.41895752
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1 3 21.51562387 1.45092372 1.49856126
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1 4 23.53372479 1.12353398 1.19310810
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2 5************** 11.63015129 1.57703762
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2 6************** 10.21617663 1.32607342
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2 785570.14964916 7.59595256 1.07673946
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Checking linear dependence of projectors
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----------------------------------------
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atom type: 1
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number of projectors projector = 2 angular momentum= 0
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1.00000000 0.99956036
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0.99956036 1.00000000
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Eigenvalues S matrix:
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1 0.00043964
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2 1.99956036
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atom type: 1
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number of projectors projector = 2 angular momentum= 1
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1.00000000 0.98581689
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0.98581689 1.00000000
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Eigenvalues S matrix:
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1 0.01418311
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2 1.98581689
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atom type: 1
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number of projectors projector = 3 angular momentum= 2
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1.00000000 0.99193902 0.93819945
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0.99193902 1.00000000 0.97449113
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0.93819945 0.97449113 1.00000000
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Eigenvalues S matrix:
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1 0.00000063
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2 0.06340818
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3 2.93659119
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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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norm of core wfc = 1.00000000
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----------------------------------------------------------------
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l = 2 Radial matrix element proj. ( 1)= 0.40344860
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l = 2 Radial matrix element proj. ( 2)= 0.39450815
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l = 2 Radial matrix element proj. ( 3)= 0.36476012
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l = 0 Radial matrix element proj. ( 1)= 0.01862892
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l = 0 Radial matrix element proj. ( 2)= 0.01834054
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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 1.65 secs
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Hilbert space is saturated
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xniter is set equal to 113
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Hint: Increase Kinetic Energy cutoff in your SCF simulation
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total cpu time spent 1 is 1.65 secs
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total cpu time spent 3 is 1.65 secs
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norm initial vector= 0.045706118627458756
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Starting lanczos
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! XANES not converged after 113 iterations
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! Estimated final error after 113iterations: F
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-----------------------------------------
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k-point number = 1
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k-point coordinate, isk 0.000000 0.000000 0.000000 1
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Norm of the initial vector = 0.045706119 for state = 1
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Number of iterations = 113 for state = 1
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-----------------------------------------
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total cpu time spent 4 is 1.67 secs
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Starting k-point : 2
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total cpu time spent up to now is 1.67 secs
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total cpu time spent 1 is 1.67 secs
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total cpu time spent 3 is 1.67 secs
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norm initial vector= 0.046751910311038605
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Starting lanczos
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! XANES not converged after 113 iterations
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! Estimated final error after 113iterations: F
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-----------------------------------------
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k-point number = 2
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k-point coordinate, isk -0.333333 0.333333 -0.333333 1
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Norm of the initial vector = 0.046751910 for state = 1
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Number of iterations = 113 for state = 1
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-----------------------------------------
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total cpu time spent 4 is 1.69 secs
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Starting k-point : 3
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total cpu time spent up to now is 1.69 secs
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total cpu time spent 1 is 1.69 secs
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total cpu time spent 3 is 1.69 secs
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norm initial vector= 0.04675191031103927
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Starting lanczos
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! XANES not converged after 113 iterations
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! Estimated final error after 113iterations: F
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-----------------------------------------
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k-point number = 3
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k-point coordinate, isk -0.666667 0.666667 -0.666667 1
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Norm of the initial vector = 0.046751910 for state = 1
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Number of iterations = 113 for state = 1
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-----------------------------------------
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total cpu time spent 4 is 1.71 secs
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Starting k-point : 4
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total cpu time spent up to now is 1.71 secs
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total cpu time spent 1 is 1.71 secs
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total cpu time spent 3 is 1.71 secs
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norm initial vector= 0.047863833601025876
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Starting lanczos
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! XANES not converged after 113 iterations
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! Estimated final error after 113iterations: F
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-----------------------------------------
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k-point number = 4
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k-point coordinate, isk 0.333333 0.333333 0.333333 1
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Norm of the initial vector = 0.047863834 for state = 1
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Number of iterations = 113 for state = 1
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-----------------------------------------
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total cpu time spent 4 is 1.72 secs
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Starting k-point : 5
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total cpu time spent up to now is 1.72 secs
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total cpu time spent 1 is 1.72 secs
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total cpu time spent 3 is 1.72 secs
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norm initial vector= 0.05171473584727278
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Starting lanczos
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! XANES not converged after 113 iterations
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! Estimated final error after 113iterations: F
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-----------------------------------------
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k-point number = 5
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k-point coordinate, isk 0.000000 0.666667 0.000000 1
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Norm of the initial vector = 0.051714736 for state = 1
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Number of iterations = 113 for state = 1
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-----------------------------------------
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total cpu time spent 4 is 1.74 secs
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Starting k-point : 6
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total cpu time spent up to now is 1.74 secs
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total cpu time spent 1 is 1.74 secs
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total cpu time spent 3 is 1.74 secs
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norm initial vector= 0.046634252550350974
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Starting lanczos
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! XANES not converged after 113 iterations
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! Estimated final error after 113iterations: F
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-----------------------------------------
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k-point number = 6
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k-point coordinate, isk -0.333333 1.000000 -0.333333 1
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Norm of the initial vector = 0.046634253 for state = 1
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Number of iterations = 113 for state = 1
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-----------------------------------------
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total cpu time spent 4 is 1.76 secs
|
|
|
|
Starting k-point : 7
|
|
total cpu time spent up to now is 1.76 secs
|
|
total cpu time spent 1 is 1.76 secs
|
|
total cpu time spent 3 is 1.76 secs
|
|
norm initial vector= 0.04786383360102623
|
|
Starting lanczos
|
|
! XANES not converged after 113 iterations
|
|
! Estimated final error after 113iterations: F
|
|
-----------------------------------------
|
|
k-point number = 7
|
|
k-point coordinate, isk 0.666667 0.666667 0.666667 1
|
|
Norm of the initial vector = 0.047863834 for state = 1
|
|
Number of iterations = 113 for state = 1
|
|
-----------------------------------------
|
|
total cpu time spent 4 is 1.78 secs
|
|
|
|
Starting k-point : 8
|
|
total cpu time spent up to now is 1.78 secs
|
|
total cpu time spent 1 is 1.78 secs
|
|
total cpu time spent 3 is 1.78 secs
|
|
norm initial vector= 0.04663425255035025
|
|
Starting lanczos
|
|
! XANES not converged after 113 iterations
|
|
! Estimated final error after 113iterations: F
|
|
-----------------------------------------
|
|
k-point number = 8
|
|
k-point coordinate, isk 0.333333 1.000000 0.333333 1
|
|
Norm of the initial vector = 0.046634253 for state = 1
|
|
Number of iterations = 113 for state = 1
|
|
-----------------------------------------
|
|
total cpu time spent 4 is 1.79 secs
|
|
|
|
Starting k-point : 9
|
|
total cpu time spent up to now is 1.79 secs
|
|
total cpu time spent 1 is 1.79 secs
|
|
total cpu time spent 3 is 1.79 secs
|
|
norm initial vector= 0.05171473584727186
|
|
Starting lanczos
|
|
! XANES not converged after 113 iterations
|
|
! Estimated final error after 113iterations: F
|
|
-----------------------------------------
|
|
k-point number = 9
|
|
k-point coordinate, isk 0.000000 1.333333 0.000000 1
|
|
Norm of the initial vector = 0.051714736 for state = 1
|
|
Number of iterations = 113 for state = 1
|
|
-----------------------------------------
|
|
total cpu time spent 4 is 1.81 secs
|
|
|
|
Starting k-point : 10
|
|
total cpu time spent up to now is 1.81 secs
|
|
total cpu time spent 1 is 1.81 secs
|
|
total cpu time spent 3 is 1.81 secs
|
|
norm initial vector= 0.04786383360102497
|
|
Starting lanczos
|
|
! XANES not converged after 113 iterations
|
|
! Estimated final error after 113iterations: F
|
|
-----------------------------------------
|
|
k-point number = 10
|
|
k-point coordinate, isk -0.333333 -0.333333 0.333333 1
|
|
Norm of the initial vector = 0.047863834 for state = 1
|
|
Number of iterations = 113 for state = 1
|
|
-----------------------------------------
|
|
total cpu time spent 4 is 1.83 secs
|
|
|
|
Starting k-point : 11
|
|
total cpu time spent up to now is 1.83 secs
|
|
total cpu time spent 1 is 1.83 secs
|
|
total cpu time spent 3 is 1.83 secs
|
|
norm initial vector= 0.05171473584727382
|
|
Starting lanczos
|
|
! XANES not converged after 113 iterations
|
|
! Estimated final error after 113iterations: F
|
|
-----------------------------------------
|
|
k-point number = 11
|
|
k-point coordinate, isk -0.666667 0.000000 0.000000 1
|
|
Norm of the initial vector = 0.051714736 for state = 1
|
|
Number of iterations = 113 for state = 1
|
|
-----------------------------------------
|
|
total cpu time spent 4 is 1.84 secs
|
|
|
|
Starting k-point : 12
|
|
total cpu time spent up to now is 1.84 secs
|
|
total cpu time spent 1 is 1.84 secs
|
|
total cpu time spent 3 is 1.84 secs
|
|
norm initial vector= 0.04663425255035098
|
|
Starting lanczos
|
|
! XANES not converged after 113 iterations
|
|
! Estimated final error after 113iterations: F
|
|
-----------------------------------------
|
|
k-point number = 12
|
|
k-point coordinate, isk -1.000000 0.333333 -0.333333 1
|
|
Norm of the initial vector = 0.046634253 for state = 1
|
|
Number of iterations = 113 for state = 1
|
|
-----------------------------------------
|
|
total cpu time spent 4 is 1.86 secs
|
|
|
|
Starting k-point : 13
|
|
total cpu time spent up to now is 1.86 secs
|
|
total cpu time spent 1 is 1.86 secs
|
|
total cpu time spent 3 is 1.86 secs
|
|
norm initial vector= 0.05166902257468691
|
|
Starting lanczos
|
|
! XANES not converged after 113 iterations
|
|
! Estimated final error after 113iterations: F
|
|
-----------------------------------------
|
|
k-point number = 13
|
|
k-point coordinate, isk 0.000000 0.000000 0.666667 1
|
|
Norm of the initial vector = 0.051669023 for state = 1
|
|
Number of iterations = 113 for state = 1
|
|
-----------------------------------------
|
|
total cpu time spent 4 is 1.88 secs
|
|
|
|
Starting k-point : 14
|
|
total cpu time spent up to now is 1.88 secs
|
|
total cpu time spent 1 is 1.88 secs
|
|
total cpu time spent 3 is 1.88 secs
|
|
norm initial vector= 0.04744424162039107
|
|
Starting lanczos
|
|
! XANES not converged after 113 iterations
|
|
! Estimated final error after 113iterations: F
|
|
-----------------------------------------
|
|
k-point number = 14
|
|
k-point coordinate, isk -0.333333 0.333333 0.333333 1
|
|
Norm of the initial vector = 0.047444242 for state = 1
|
|
Number of iterations = 113 for state = 1
|
|
-----------------------------------------
|
|
total cpu time spent 4 is 1.90 secs
|
|
|
|
Starting k-point : 15
|
|
total cpu time spent up to now is 1.90 secs
|
|
total cpu time spent 1 is 1.90 secs
|
|
total cpu time spent 3 is 1.90 secs
|
|
norm initial vector= 0.04469675967059132
|
|
Starting lanczos
|
|
! XANES not converged after 113 iterations
|
|
! Estimated final error after 113iterations: F
|
|
-----------------------------------------
|
|
k-point number = 15
|
|
k-point coordinate, isk -0.666667 0.666667 0.000000 1
|
|
Norm of the initial vector = 0.044696760 for state = 1
|
|
Number of iterations = 113 for state = 1
|
|
-----------------------------------------
|
|
total cpu time spent 4 is 1.91 secs
|
|
|
|
Starting k-point : 16
|
|
total cpu time spent up to now is 1.91 secs
|
|
total cpu time spent 1 is 1.91 secs
|
|
total cpu time spent 3 is 1.91 secs
|
|
norm initial vector= 0.04636783009887731
|
|
Starting lanczos
|
|
! XANES not converged after 113 iterations
|
|
! Estimated final error after 113iterations: F
|
|
-----------------------------------------
|
|
k-point number = 16
|
|
k-point coordinate, isk 0.333333 0.333333 1.000000 1
|
|
Norm of the initial vector = 0.046367830 for state = 1
|
|
Number of iterations = 113 for state = 1
|
|
-----------------------------------------
|
|
total cpu time spent 4 is 1.93 secs
|
|
|
|
Starting k-point : 17
|
|
total cpu time spent up to now is 1.93 secs
|
|
total cpu time spent 1 is 1.93 secs
|
|
total cpu time spent 3 is 1.93 secs
|
|
norm initial vector= 0.048281772514454195
|
|
Starting lanczos
|
|
! XANES not converged after 113 iterations
|
|
! Estimated final error after 113iterations: F
|
|
-----------------------------------------
|
|
k-point number = 17
|
|
k-point coordinate, isk 0.000000 0.666667 0.666667 1
|
|
Norm of the initial vector = 0.048281773 for state = 1
|
|
Number of iterations = 113 for state = 1
|
|
-----------------------------------------
|
|
total cpu time spent 4 is 1.95 secs
|
|
|
|
Starting k-point : 18
|
|
total cpu time spent up to now is 1.95 secs
|
|
total cpu time spent 1 is 1.95 secs
|
|
total cpu time spent 3 is 1.95 secs
|
|
norm initial vector= 0.04828177251445309
|
|
Starting lanczos
|
|
! XANES not converged after 113 iterations
|
|
! Estimated final error after 113iterations: F
|
|
-----------------------------------------
|
|
k-point number = 18
|
|
k-point coordinate, isk -0.333333 1.000000 0.333333 1
|
|
Norm of the initial vector = 0.048281773 for state = 1
|
|
Number of iterations = 113 for state = 1
|
|
-----------------------------------------
|
|
total cpu time spent 4 is 1.96 secs
|
|
|
|
Starting k-point : 19
|
|
total cpu time spent up to now is 1.96 secs
|
|
total cpu time spent 1 is 1.96 secs
|
|
total cpu time spent 3 is 1.96 secs
|
|
norm initial vector= 0.04786383360102639
|
|
Starting lanczos
|
|
! XANES not converged after 113 iterations
|
|
! Estimated final error after 113iterations: F
|
|
-----------------------------------------
|
|
k-point number = 19
|
|
k-point coordinate, isk -0.666667 -0.666667 0.666667 1
|
|
Norm of the initial vector = 0.047863834 for state = 1
|
|
Number of iterations = 113 for state = 1
|
|
-----------------------------------------
|
|
total cpu time spent 4 is 1.98 secs
|
|
|
|
Starting k-point : 20
|
|
total cpu time spent up to now is 1.98 secs
|
|
total cpu time spent 1 is 1.98 secs
|
|
total cpu time spent 3 is 1.98 secs
|
|
norm initial vector= 0.046634252550350565
|
|
Starting lanczos
|
|
! XANES not converged after 113 iterations
|
|
! Estimated final error after 113iterations: F
|
|
-----------------------------------------
|
|
k-point number = 20
|
|
k-point coordinate, isk -1.000000 -0.333333 0.333333 1
|
|
Norm of the initial vector = 0.046634253 for state = 1
|
|
Number of iterations = 113 for state = 1
|
|
-----------------------------------------
|
|
total cpu time spent 4 is 2.00 secs
|
|
|
|
Starting k-point : 21
|
|
total cpu time spent up to now is 2.00 secs
|
|
total cpu time spent 1 is 2.00 secs
|
|
total cpu time spent 3 is 2.00 secs
|
|
norm initial vector= 0.05171473584727265
|
|
Starting lanczos
|
|
! XANES not converged after 113 iterations
|
|
! Estimated final error after 113iterations: F
|
|
-----------------------------------------
|
|
k-point number = 21
|
|
k-point coordinate, isk -1.333333 0.000000 0.000000 1
|
|
Norm of the initial vector = 0.051714736 for state = 1
|
|
Number of iterations = 113 for state = 1
|
|
-----------------------------------------
|
|
total cpu time spent 4 is 2.02 secs
|
|
|
|
Starting k-point : 22
|
|
total cpu time spent up to now is 2.02 secs
|
|
total cpu time spent 1 is 2.02 secs
|
|
total cpu time spent 3 is 2.02 secs
|
|
norm initial vector= 0.04636783009887744
|
|
Starting lanczos
|
|
! XANES not converged after 113 iterations
|
|
! Estimated final error after 113iterations: F
|
|
-----------------------------------------
|
|
k-point number = 22
|
|
k-point coordinate, isk -0.333333 -0.333333 1.000000 1
|
|
Norm of the initial vector = 0.046367830 for state = 1
|
|
Number of iterations = 113 for state = 1
|
|
-----------------------------------------
|
|
total cpu time spent 4 is 2.03 secs
|
|
|
|
Starting k-point : 23
|
|
total cpu time spent up to now is 2.03 secs
|
|
total cpu time spent 1 is 2.03 secs
|
|
total cpu time spent 3 is 2.03 secs
|
|
norm initial vector= 0.048281772514454556
|
|
Starting lanczos
|
|
! XANES not converged after 113 iterations
|
|
! Estimated final error after 113iterations: F
|
|
-----------------------------------------
|
|
k-point number = 23
|
|
k-point coordinate, isk -0.666667 0.000000 0.666667 1
|
|
Norm of the initial vector = 0.048281773 for state = 1
|
|
Number of iterations = 113 for state = 1
|
|
-----------------------------------------
|
|
total cpu time spent 4 is 2.05 secs
|
|
|
|
Starting k-point : 24
|
|
total cpu time spent up to now is 2.05 secs
|
|
total cpu time spent 1 is 2.05 secs
|
|
total cpu time spent 3 is 2.05 secs
|
|
norm initial vector= 0.048281772514453064
|
|
Starting lanczos
|
|
! XANES not converged after 113 iterations
|
|
! Estimated final error after 113iterations: F
|
|
-----------------------------------------
|
|
k-point number = 24
|
|
k-point coordinate, isk -1.000000 0.333333 0.333333 1
|
|
Norm of the initial vector = 0.048281773 for state = 1
|
|
Number of iterations = 113 for state = 1
|
|
-----------------------------------------
|
|
total cpu time spent 4 is 2.07 secs
|
|
|
|
Starting k-point : 25
|
|
total cpu time spent up to now is 2.07 secs
|
|
total cpu time spent 1 is 2.07 secs
|
|
total cpu time spent 3 is 2.07 secs
|
|
norm initial vector= 0.051669022574686446
|
|
Starting lanczos
|
|
! XANES not converged after 113 iterations
|
|
! Estimated final error after 113iterations: F
|
|
-----------------------------------------
|
|
k-point number = 25
|
|
k-point coordinate, isk 0.000000 0.000000 1.333333 1
|
|
Norm of the initial vector = 0.051669023 for state = 1
|
|
Number of iterations = 113 for state = 1
|
|
-----------------------------------------
|
|
total cpu time spent 4 is 2.09 secs
|
|
|
|
Starting k-point : 26
|
|
total cpu time spent up to now is 2.09 secs
|
|
total cpu time spent 1 is 2.09 secs
|
|
total cpu time spent 3 is 2.09 secs
|
|
norm initial vector= 0.04469675967059063
|
|
Starting lanczos
|
|
! XANES not converged after 113 iterations
|
|
! Estimated final error after 113iterations: F
|
|
-----------------------------------------
|
|
k-point number = 26
|
|
k-point coordinate, isk -0.333333 0.333333 1.000000 1
|
|
Norm of the initial vector = 0.044696760 for state = 1
|
|
Number of iterations = 113 for state = 1
|
|
-----------------------------------------
|
|
total cpu time spent 4 is 2.10 secs
|
|
|
|
Starting k-point : 27
|
|
total cpu time spent up to now is 2.10 secs
|
|
total cpu time spent 1 is 2.10 secs
|
|
total cpu time spent 3 is 2.10 secs
|
|
norm initial vector= 0.04744424162039206
|
|
Starting lanczos
|
|
! XANES not converged after 113 iterations
|
|
! Estimated final error after 113iterations: F
|
|
-----------------------------------------
|
|
k-point number = 27
|
|
k-point coordinate, isk -0.666667 0.666667 0.666667 1
|
|
Norm of the initial vector = 0.047444242 for state = 1
|
|
Number of iterations = 113 for state = 1
|
|
-----------------------------------------
|
|
total cpu time spent 4 is 2.12 secs
|
|
|
|
Starting k-point : 1
|
|
total cpu time spent up to now is 2.12 secs
|
|
Hilbert space is saturated
|
|
xniter is set equal to 113
|
|
Hint: Increase Kinetic Energy cutoff in your SCF simulation
|
|
total cpu time spent 1 is 2.12 secs
|
|
total cpu time spent 3 is 2.12 secs
|
|
norm initial vector= 0.06463821317342408
|
|
Starting lanczos
|
|
! XANES not converged after 113 iterations
|
|
! Estimated final error after 113iterations: F
|
|
-----------------------------------------
|
|
k-point number = 1
|
|
k-point coordinate, isk 0.000000 0.000000 0.000000 1
|
|
Norm of the initial vector = 0.064638213 for state = 2
|
|
Number of iterations = 113 for state = 2
|
|
-----------------------------------------
|
|
total cpu time spent 4 is 2.14 secs
|
|
|
|
Starting k-point : 2
|
|
total cpu time spent up to now is 2.14 secs
|
|
total cpu time spent 1 is 2.14 secs
|
|
total cpu time spent 3 is 2.14 secs
|
|
norm initial vector= 0.06611718597258795
|
|
Starting lanczos
|
|
! XANES not converged after 113 iterations
|
|
! Estimated final error after 113iterations: F
|
|
-----------------------------------------
|
|
k-point number = 2
|
|
k-point coordinate, isk -0.333333 0.333333 -0.333333 1
|
|
Norm of the initial vector = 0.066117186 for state = 2
|
|
Number of iterations = 113 for state = 2
|
|
-----------------------------------------
|
|
total cpu time spent 4 is 2.15 secs
|
|
|
|
Starting k-point : 3
|
|
total cpu time spent up to now is 2.15 secs
|
|
total cpu time spent 1 is 2.15 secs
|
|
total cpu time spent 3 is 2.15 secs
|
|
norm initial vector= 0.06611718597259106
|
|
Starting lanczos
|
|
! XANES not converged after 113 iterations
|
|
! Estimated final error after 113iterations: F
|
|
-----------------------------------------
|
|
k-point number = 3
|
|
k-point coordinate, isk -0.666667 0.666667 -0.666667 1
|
|
Norm of the initial vector = 0.066117186 for state = 2
|
|
Number of iterations = 113 for state = 2
|
|
-----------------------------------------
|
|
total cpu time spent 4 is 2.17 secs
|
|
|
|
Starting k-point : 4
|
|
total cpu time spent up to now is 2.17 secs
|
|
total cpu time spent 1 is 2.17 secs
|
|
total cpu time spent 3 is 2.17 secs
|
|
norm initial vector= 0.06739363973118717
|
|
Starting lanczos
|
|
! XANES not converged after 113 iterations
|
|
! Estimated final error after 113iterations: F
|
|
-----------------------------------------
|
|
k-point number = 4
|
|
k-point coordinate, isk 0.333333 0.333333 0.333333 1
|
|
Norm of the initial vector = 0.067393640 for state = 2
|
|
Number of iterations = 113 for state = 2
|
|
-----------------------------------------
|
|
total cpu time spent 4 is 2.19 secs
|
|
|
|
Starting k-point : 5
|
|
total cpu time spent up to now is 2.19 secs
|
|
total cpu time spent 1 is 2.19 secs
|
|
total cpu time spent 3 is 2.19 secs
|
|
norm initial vector= 0.07310336413818615
|
|
Starting lanczos
|
|
! XANES not converged after 113 iterations
|
|
! Estimated final error after 113iterations: F
|
|
-----------------------------------------
|
|
k-point number = 5
|
|
k-point coordinate, isk 0.000000 0.666667 0.000000 1
|
|
Norm of the initial vector = 0.073103364 for state = 2
|
|
Number of iterations = 113 for state = 2
|
|
-----------------------------------------
|
|
total cpu time spent 4 is 2.21 secs
|
|
|
|
Starting k-point : 6
|
|
total cpu time spent up to now is 2.21 secs
|
|
total cpu time spent 1 is 2.21 secs
|
|
total cpu time spent 3 is 2.21 secs
|
|
norm initial vector= 0.06459530848010159
|
|
Starting lanczos
|
|
! XANES not converged after 113 iterations
|
|
! Estimated final error after 113iterations: F
|
|
-----------------------------------------
|
|
k-point number = 6
|
|
k-point coordinate, isk -0.333333 1.000000 -0.333333 1
|
|
Norm of the initial vector = 0.064595308 for state = 2
|
|
Number of iterations = 113 for state = 2
|
|
-----------------------------------------
|
|
total cpu time spent 4 is 2.22 secs
|
|
|
|
Starting k-point : 7
|
|
total cpu time spent up to now is 2.22 secs
|
|
total cpu time spent 1 is 2.22 secs
|
|
total cpu time spent 3 is 2.22 secs
|
|
norm initial vector= 0.06739363973118684
|
|
Starting lanczos
|
|
! XANES not converged after 113 iterations
|
|
! Estimated final error after 113iterations: F
|
|
-----------------------------------------
|
|
k-point number = 7
|
|
k-point coordinate, isk 0.666667 0.666667 0.666667 1
|
|
Norm of the initial vector = 0.067393640 for state = 2
|
|
Number of iterations = 113 for state = 2
|
|
-----------------------------------------
|
|
total cpu time spent 4 is 2.24 secs
|
|
|
|
Starting k-point : 8
|
|
total cpu time spent up to now is 2.24 secs
|
|
total cpu time spent 1 is 2.24 secs
|
|
total cpu time spent 3 is 2.24 secs
|
|
norm initial vector= 0.0645953084801016
|
|
Starting lanczos
|
|
! XANES not converged after 113 iterations
|
|
! Estimated final error after 113iterations: F
|
|
-----------------------------------------
|
|
k-point number = 8
|
|
k-point coordinate, isk 0.333333 1.000000 0.333333 1
|
|
Norm of the initial vector = 0.064595308 for state = 2
|
|
Number of iterations = 113 for state = 2
|
|
-----------------------------------------
|
|
total cpu time spent 4 is 2.26 secs
|
|
|
|
Starting k-point : 9
|
|
total cpu time spent up to now is 2.26 secs
|
|
total cpu time spent 1 is 2.26 secs
|
|
total cpu time spent 3 is 2.26 secs
|
|
norm initial vector= 0.0731033641381836
|
|
Starting lanczos
|
|
! XANES not converged after 113 iterations
|
|
! Estimated final error after 113iterations: F
|
|
-----------------------------------------
|
|
k-point number = 9
|
|
k-point coordinate, isk 0.000000 1.333333 0.000000 1
|
|
Norm of the initial vector = 0.073103364 for state = 2
|
|
Number of iterations = 113 for state = 2
|
|
-----------------------------------------
|
|
total cpu time spent 4 is 2.27 secs
|
|
|
|
Starting k-point : 10
|
|
total cpu time spent up to now is 2.27 secs
|
|
total cpu time spent 1 is 2.27 secs
|
|
total cpu time spent 3 is 2.27 secs
|
|
norm initial vector= 0.06739363973118664
|
|
Starting lanczos
|
|
! XANES not converged after 113 iterations
|
|
! Estimated final error after 113iterations: F
|
|
-----------------------------------------
|
|
k-point number = 10
|
|
k-point coordinate, isk -0.333333 -0.333333 0.333333 1
|
|
Norm of the initial vector = 0.067393640 for state = 2
|
|
Number of iterations = 113 for state = 2
|
|
-----------------------------------------
|
|
total cpu time spent 4 is 2.29 secs
|
|
|
|
Starting k-point : 11
|
|
total cpu time spent up to now is 2.29 secs
|
|
total cpu time spent 1 is 2.29 secs
|
|
total cpu time spent 3 is 2.29 secs
|
|
norm initial vector= 0.07310336413818753
|
|
Starting lanczos
|
|
! XANES not converged after 113 iterations
|
|
! Estimated final error after 113iterations: F
|
|
-----------------------------------------
|
|
k-point number = 11
|
|
k-point coordinate, isk -0.666667 0.000000 0.000000 1
|
|
Norm of the initial vector = 0.073103364 for state = 2
|
|
Number of iterations = 113 for state = 2
|
|
-----------------------------------------
|
|
total cpu time spent 4 is 2.31 secs
|
|
|
|
Starting k-point : 12
|
|
total cpu time spent up to now is 2.31 secs
|
|
total cpu time spent 1 is 2.31 secs
|
|
total cpu time spent 3 is 2.31 secs
|
|
norm initial vector= 0.06459530848010243
|
|
Starting lanczos
|
|
! XANES not converged after 113 iterations
|
|
! Estimated final error after 113iterations: F
|
|
-----------------------------------------
|
|
k-point number = 12
|
|
k-point coordinate, isk -1.000000 0.333333 -0.333333 1
|
|
Norm of the initial vector = 0.064595308 for state = 2
|
|
Number of iterations = 113 for state = 2
|
|
-----------------------------------------
|
|
total cpu time spent 4 is 2.33 secs
|
|
|
|
Starting k-point : 13
|
|
total cpu time spent up to now is 2.33 secs
|
|
total cpu time spent 1 is 2.33 secs
|
|
total cpu time spent 3 is 2.33 secs
|
|
norm initial vector= 0.07313568113820221
|
|
Starting lanczos
|
|
! XANES not converged after 113 iterations
|
|
! Estimated final error after 113iterations: F
|
|
-----------------------------------------
|
|
k-point number = 13
|
|
k-point coordinate, isk 0.000000 0.000000 0.666667 1
|
|
Norm of the initial vector = 0.073135681 for state = 2
|
|
Number of iterations = 113 for state = 2
|
|
-----------------------------------------
|
|
total cpu time spent 4 is 2.34 secs
|
|
|
|
Starting k-point : 14
|
|
total cpu time spent up to now is 2.34 secs
|
|
total cpu time spent 1 is 2.34 secs
|
|
total cpu time spent 3 is 2.34 secs
|
|
norm initial vector= 0.06768968297380872
|
|
Starting lanczos
|
|
! XANES not converged after 113 iterations
|
|
! Estimated final error after 113iterations: F
|
|
-----------------------------------------
|
|
k-point number = 14
|
|
k-point coordinate, isk -0.333333 0.333333 0.333333 1
|
|
Norm of the initial vector = 0.067689683 for state = 2
|
|
Number of iterations = 113 for state = 2
|
|
-----------------------------------------
|
|
total cpu time spent 4 is 2.36 secs
|
|
|
|
Starting k-point : 15
|
|
total cpu time spent up to now is 2.36 secs
|
|
total cpu time spent 1 is 2.36 secs
|
|
total cpu time spent 3 is 2.36 secs
|
|
norm initial vector= 0.0659507927885411
|
|
Starting lanczos
|
|
! XANES not converged after 113 iterations
|
|
! Estimated final error after 113iterations: F
|
|
-----------------------------------------
|
|
k-point number = 15
|
|
k-point coordinate, isk -0.666667 0.666667 0.000000 1
|
|
Norm of the initial vector = 0.065950793 for state = 2
|
|
Number of iterations = 113 for state = 2
|
|
-----------------------------------------
|
|
total cpu time spent 4 is 2.38 secs
|
|
|
|
Starting k-point : 16
|
|
total cpu time spent up to now is 2.38 secs
|
|
total cpu time spent 1 is 2.38 secs
|
|
total cpu time spent 3 is 2.38 secs
|
|
norm initial vector= 0.06828073785374718
|
|
Starting lanczos
|
|
! XANES not converged after 113 iterations
|
|
! Estimated final error after 113iterations: F
|
|
-----------------------------------------
|
|
k-point number = 16
|
|
k-point coordinate, isk 0.333333 0.333333 1.000000 1
|
|
Norm of the initial vector = 0.068280738 for state = 2
|
|
Number of iterations = 113 for state = 2
|
|
-----------------------------------------
|
|
total cpu time spent 4 is 2.39 secs
|
|
|
|
Starting k-point : 17
|
|
total cpu time spent up to now is 2.39 secs
|
|
total cpu time spent 1 is 2.40 secs
|
|
total cpu time spent 3 is 2.40 secs
|
|
norm initial vector= 0.0669410581841908
|
|
Starting lanczos
|
|
! XANES not converged after 113 iterations
|
|
! Estimated final error after 113iterations: F
|
|
-----------------------------------------
|
|
k-point number = 17
|
|
k-point coordinate, isk 0.000000 0.666667 0.666667 1
|
|
Norm of the initial vector = 0.066941058 for state = 2
|
|
Number of iterations = 113 for state = 2
|
|
-----------------------------------------
|
|
total cpu time spent 4 is 2.41 secs
|
|
|
|
Starting k-point : 18
|
|
total cpu time spent up to now is 2.41 secs
|
|
total cpu time spent 1 is 2.41 secs
|
|
total cpu time spent 3 is 2.41 secs
|
|
norm initial vector= 0.06694105818418945
|
|
Starting lanczos
|
|
! XANES not converged after 113 iterations
|
|
! Estimated final error after 113iterations: F
|
|
-----------------------------------------
|
|
k-point number = 18
|
|
k-point coordinate, isk -0.333333 1.000000 0.333333 1
|
|
Norm of the initial vector = 0.066941058 for state = 2
|
|
Number of iterations = 113 for state = 2
|
|
-----------------------------------------
|
|
total cpu time spent 4 is 2.43 secs
|
|
|
|
Starting k-point : 19
|
|
total cpu time spent up to now is 2.43 secs
|
|
total cpu time spent 1 is 2.43 secs
|
|
total cpu time spent 3 is 2.43 secs
|
|
norm initial vector= 0.06739363973118821
|
|
Starting lanczos
|
|
! XANES not converged after 113 iterations
|
|
! Estimated final error after 113iterations: F
|
|
-----------------------------------------
|
|
k-point number = 19
|
|
k-point coordinate, isk -0.666667 -0.666667 0.666667 1
|
|
Norm of the initial vector = 0.067393640 for state = 2
|
|
Number of iterations = 113 for state = 2
|
|
-----------------------------------------
|
|
total cpu time spent 4 is 2.45 secs
|
|
|
|
Starting k-point : 20
|
|
total cpu time spent up to now is 2.45 secs
|
|
total cpu time spent 1 is 2.45 secs
|
|
total cpu time spent 3 is 2.45 secs
|
|
norm initial vector= 0.06459530848010227
|
|
Starting lanczos
|
|
! XANES not converged after 113 iterations
|
|
! Estimated final error after 113iterations: F
|
|
-----------------------------------------
|
|
k-point number = 20
|
|
k-point coordinate, isk -1.000000 -0.333333 0.333333 1
|
|
Norm of the initial vector = 0.064595308 for state = 2
|
|
Number of iterations = 113 for state = 2
|
|
-----------------------------------------
|
|
total cpu time spent 4 is 2.46 secs
|
|
|
|
Starting k-point : 21
|
|
total cpu time spent up to now is 2.46 secs
|
|
total cpu time spent 1 is 2.46 secs
|
|
total cpu time spent 3 is 2.46 secs
|
|
norm initial vector= 0.07310336413818515
|
|
Starting lanczos
|
|
! XANES not converged after 113 iterations
|
|
! Estimated final error after 113iterations: F
|
|
-----------------------------------------
|
|
k-point number = 21
|
|
k-point coordinate, isk -1.333333 0.000000 0.000000 1
|
|
Norm of the initial vector = 0.073103364 for state = 2
|
|
Number of iterations = 113 for state = 2
|
|
-----------------------------------------
|
|
total cpu time spent 4 is 2.48 secs
|
|
|
|
Starting k-point : 22
|
|
total cpu time spent up to now is 2.48 secs
|
|
total cpu time spent 1 is 2.48 secs
|
|
total cpu time spent 3 is 2.48 secs
|
|
norm initial vector= 0.06828073785374665
|
|
Starting lanczos
|
|
! XANES not converged after 113 iterations
|
|
! Estimated final error after 113iterations: F
|
|
-----------------------------------------
|
|
k-point number = 22
|
|
k-point coordinate, isk -0.333333 -0.333333 1.000000 1
|
|
Norm of the initial vector = 0.068280738 for state = 2
|
|
Number of iterations = 113 for state = 2
|
|
-----------------------------------------
|
|
total cpu time spent 4 is 2.50 secs
|
|
|
|
Starting k-point : 23
|
|
total cpu time spent up to now is 2.50 secs
|
|
total cpu time spent 1 is 2.50 secs
|
|
total cpu time spent 3 is 2.50 secs
|
|
norm initial vector= 0.06694105818419144
|
|
Starting lanczos
|
|
! XANES not converged after 113 iterations
|
|
! Estimated final error after 113iterations: F
|
|
-----------------------------------------
|
|
k-point number = 23
|
|
k-point coordinate, isk -0.666667 0.000000 0.666667 1
|
|
Norm of the initial vector = 0.066941058 for state = 2
|
|
Number of iterations = 113 for state = 2
|
|
-----------------------------------------
|
|
total cpu time spent 4 is 2.51 secs
|
|
|
|
Starting k-point : 24
|
|
total cpu time spent up to now is 2.51 secs
|
|
total cpu time spent 1 is 2.52 secs
|
|
total cpu time spent 3 is 2.52 secs
|
|
norm initial vector= 0.06694105818418955
|
|
Starting lanczos
|
|
! XANES not converged after 113 iterations
|
|
! Estimated final error after 113iterations: F
|
|
-----------------------------------------
|
|
k-point number = 24
|
|
k-point coordinate, isk -1.000000 0.333333 0.333333 1
|
|
Norm of the initial vector = 0.066941058 for state = 2
|
|
Number of iterations = 113 for state = 2
|
|
-----------------------------------------
|
|
total cpu time spent 4 is 2.53 secs
|
|
|
|
Starting k-point : 25
|
|
total cpu time spent up to now is 2.53 secs
|
|
total cpu time spent 1 is 2.53 secs
|
|
total cpu time spent 3 is 2.53 secs
|
|
norm initial vector= 0.07313568113820243
|
|
Starting lanczos
|
|
! XANES not converged after 113 iterations
|
|
! Estimated final error after 113iterations: F
|
|
-----------------------------------------
|
|
k-point number = 25
|
|
k-point coordinate, isk 0.000000 0.000000 1.333333 1
|
|
Norm of the initial vector = 0.073135681 for state = 2
|
|
Number of iterations = 113 for state = 2
|
|
-----------------------------------------
|
|
total cpu time spent 4 is 2.55 secs
|
|
|
|
Starting k-point : 26
|
|
total cpu time spent up to now is 2.55 secs
|
|
total cpu time spent 1 is 2.55 secs
|
|
total cpu time spent 3 is 2.55 secs
|
|
norm initial vector= 0.06595079278854127
|
|
Starting lanczos
|
|
! XANES not converged after 113 iterations
|
|
! Estimated final error after 113iterations: F
|
|
-----------------------------------------
|
|
k-point number = 26
|
|
k-point coordinate, isk -0.333333 0.333333 1.000000 1
|
|
Norm of the initial vector = 0.065950793 for state = 2
|
|
Number of iterations = 113 for state = 2
|
|
-----------------------------------------
|
|
total cpu time spent 4 is 2.57 secs
|
|
|
|
Starting k-point : 27
|
|
total cpu time spent up to now is 2.57 secs
|
|
total cpu time spent 1 is 2.57 secs
|
|
total cpu time spent 3 is 2.57 secs
|
|
norm initial vector= 0.06768968297381035
|
|
Starting lanczos
|
|
! XANES not converged after 113 iterations
|
|
! Estimated final error after 113iterations: F
|
|
-----------------------------------------
|
|
k-point number = 27
|
|
k-point coordinate, isk -0.666667 0.666667 0.666667 1
|
|
Norm of the initial vector = 0.067689683 for state = 2
|
|
Number of iterations = 113 for state = 2
|
|
-----------------------------------------
|
|
total cpu time spent 4 is 2.58 secs
|
|
|
|
Starting k-point : 1
|
|
total cpu time spent up to now is 2.58 secs
|
|
Hilbert space is saturated
|
|
xniter is set equal to 113
|
|
Hint: Increase Kinetic Energy cutoff in your SCF simulation
|
|
total cpu time spent 1 is 2.58 secs
|
|
total cpu time spent 3 is 2.58 secs
|
|
norm initial vector= 0.07916532008006778
|
|
Starting lanczos
|
|
! XANES not converged after 113 iterations
|
|
! Estimated final error after 113iterations: F
|
|
-----------------------------------------
|
|
k-point number = 1
|
|
k-point coordinate, isk 0.000000 0.000000 0.000000 1
|
|
Norm of the initial vector = 0.079165320 for state = 3
|
|
Number of iterations = 113 for state = 3
|
|
-----------------------------------------
|
|
total cpu time spent 4 is 2.60 secs
|
|
|
|
Starting k-point : 2
|
|
total cpu time spent up to now is 2.60 secs
|
|
total cpu time spent 1 is 2.60 secs
|
|
total cpu time spent 3 is 2.60 secs
|
|
norm initial vector= 0.08097668443077069
|
|
Starting lanczos
|
|
! XANES not converged after 113 iterations
|
|
! Estimated final error after 113iterations: F
|
|
-----------------------------------------
|
|
k-point number = 2
|
|
k-point coordinate, isk -0.333333 0.333333 -0.333333 1
|
|
Norm of the initial vector = 0.080976684 for state = 3
|
|
Number of iterations = 113 for state = 3
|
|
-----------------------------------------
|
|
total cpu time spent 4 is 2.62 secs
|
|
|
|
Starting k-point : 3
|
|
total cpu time spent up to now is 2.62 secs
|
|
total cpu time spent 1 is 2.62 secs
|
|
total cpu time spent 3 is 2.62 secs
|
|
norm initial vector= 0.08097668443077367
|
|
Starting lanczos
|
|
! XANES not converged after 113 iterations
|
|
! Estimated final error after 113iterations: F
|
|
-----------------------------------------
|
|
k-point number = 3
|
|
k-point coordinate, isk -0.666667 0.666667 -0.666667 1
|
|
Norm of the initial vector = 0.080976684 for state = 3
|
|
Number of iterations = 113 for state = 3
|
|
-----------------------------------------
|
|
total cpu time spent 4 is 2.64 secs
|
|
|
|
Starting k-point : 4
|
|
total cpu time spent up to now is 2.64 secs
|
|
total cpu time spent 1 is 2.64 secs
|
|
total cpu time spent 3 is 2.64 secs
|
|
norm initial vector= 0.08254001462518348
|
|
Starting lanczos
|
|
! XANES not converged after 113 iterations
|
|
! Estimated final error after 113iterations: F
|
|
-----------------------------------------
|
|
k-point number = 4
|
|
k-point coordinate, isk 0.333333 0.333333 0.333333 1
|
|
Norm of the initial vector = 0.082540015 for state = 3
|
|
Number of iterations = 113 for state = 3
|
|
-----------------------------------------
|
|
total cpu time spent 4 is 2.65 secs
|
|
|
|
Starting k-point : 5
|
|
total cpu time spent up to now is 2.65 secs
|
|
total cpu time spent 1 is 2.65 secs
|
|
total cpu time spent 3 is 2.65 secs
|
|
norm initial vector= 0.08953297030971492
|
|
Starting lanczos
|
|
! XANES not converged after 113 iterations
|
|
! Estimated final error after 113iterations: F
|
|
-----------------------------------------
|
|
k-point number = 5
|
|
k-point coordinate, isk 0.000000 0.666667 0.000000 1
|
|
Norm of the initial vector = 0.089532970 for state = 3
|
|
Number of iterations = 113 for state = 3
|
|
-----------------------------------------
|
|
total cpu time spent 4 is 2.67 secs
|
|
|
|
Starting k-point : 6
|
|
total cpu time spent up to now is 2.67 secs
|
|
total cpu time spent 1 is 2.67 secs
|
|
total cpu time spent 3 is 2.67 secs
|
|
norm initial vector= 0.07911277277696144
|
|
Starting lanczos
|
|
! XANES not converged after 113 iterations
|
|
! Estimated final error after 113iterations: F
|
|
-----------------------------------------
|
|
k-point number = 6
|
|
k-point coordinate, isk -0.333333 1.000000 -0.333333 1
|
|
Norm of the initial vector = 0.079112773 for state = 3
|
|
Number of iterations = 113 for state = 3
|
|
-----------------------------------------
|
|
total cpu time spent 4 is 2.69 secs
|
|
|
|
Starting k-point : 7
|
|
total cpu time spent up to now is 2.69 secs
|
|
total cpu time spent 1 is 2.69 secs
|
|
total cpu time spent 3 is 2.69 secs
|
|
norm initial vector= 0.08254001462518354
|
|
Starting lanczos
|
|
! XANES not converged after 113 iterations
|
|
! Estimated final error after 113iterations: F
|
|
-----------------------------------------
|
|
k-point number = 7
|
|
k-point coordinate, isk 0.666667 0.666667 0.666667 1
|
|
Norm of the initial vector = 0.082540015 for state = 3
|
|
Number of iterations = 113 for state = 3
|
|
-----------------------------------------
|
|
total cpu time spent 4 is 2.70 secs
|
|
|
|
Starting k-point : 8
|
|
total cpu time spent up to now is 2.70 secs
|
|
total cpu time spent 1 is 2.70 secs
|
|
total cpu time spent 3 is 2.70 secs
|
|
norm initial vector= 0.07911277277696153
|
|
Starting lanczos
|
|
! XANES not converged after 113 iterations
|
|
! Estimated final error after 113iterations: F
|
|
-----------------------------------------
|
|
k-point number = 8
|
|
k-point coordinate, isk 0.333333 1.000000 0.333333 1
|
|
Norm of the initial vector = 0.079112773 for state = 3
|
|
Number of iterations = 113 for state = 3
|
|
-----------------------------------------
|
|
total cpu time spent 4 is 2.72 secs
|
|
|
|
Starting k-point : 9
|
|
total cpu time spent up to now is 2.72 secs
|
|
total cpu time spent 1 is 2.72 secs
|
|
total cpu time spent 3 is 2.72 secs
|
|
norm initial vector= 0.08953297030971223
|
|
Starting lanczos
|
|
! XANES not converged after 113 iterations
|
|
! Estimated final error after 113iterations: F
|
|
-----------------------------------------
|
|
k-point number = 9
|
|
k-point coordinate, isk 0.000000 1.333333 0.000000 1
|
|
Norm of the initial vector = 0.089532970 for state = 3
|
|
Number of iterations = 113 for state = 3
|
|
-----------------------------------------
|
|
total cpu time spent 4 is 2.74 secs
|
|
|
|
Starting k-point : 10
|
|
total cpu time spent up to now is 2.74 secs
|
|
total cpu time spent 1 is 2.74 secs
|
|
total cpu time spent 3 is 2.74 secs
|
|
norm initial vector= 0.08254001462518236
|
|
Starting lanczos
|
|
! XANES not converged after 113 iterations
|
|
! Estimated final error after 113iterations: F
|
|
-----------------------------------------
|
|
k-point number = 10
|
|
k-point coordinate, isk -0.333333 -0.333333 0.333333 1
|
|
Norm of the initial vector = 0.082540015 for state = 3
|
|
Number of iterations = 113 for state = 3
|
|
-----------------------------------------
|
|
total cpu time spent 4 is 2.76 secs
|
|
|
|
Starting k-point : 11
|
|
total cpu time spent up to now is 2.76 secs
|
|
total cpu time spent 1 is 2.76 secs
|
|
total cpu time spent 3 is 2.76 secs
|
|
norm initial vector= 0.08953297030971676
|
|
Starting lanczos
|
|
! XANES not converged after 113 iterations
|
|
! Estimated final error after 113iterations: F
|
|
-----------------------------------------
|
|
k-point number = 11
|
|
k-point coordinate, isk -0.666667 0.000000 0.000000 1
|
|
Norm of the initial vector = 0.089532970 for state = 3
|
|
Number of iterations = 113 for state = 3
|
|
-----------------------------------------
|
|
total cpu time spent 4 is 2.77 secs
|
|
|
|
Starting k-point : 12
|
|
total cpu time spent up to now is 2.77 secs
|
|
total cpu time spent 1 is 2.77 secs
|
|
total cpu time spent 3 is 2.77 secs
|
|
norm initial vector= 0.0791127727769627
|
|
Starting lanczos
|
|
! XANES not converged after 113 iterations
|
|
! Estimated final error after 113iterations: F
|
|
-----------------------------------------
|
|
k-point number = 12
|
|
k-point coordinate, isk -1.000000 0.333333 -0.333333 1
|
|
Norm of the initial vector = 0.079112773 for state = 3
|
|
Number of iterations = 113 for state = 3
|
|
-----------------------------------------
|
|
total cpu time spent 4 is 2.79 secs
|
|
|
|
Starting k-point : 13
|
|
total cpu time spent up to now is 2.79 secs
|
|
total cpu time spent 1 is 2.79 secs
|
|
total cpu time spent 3 is 2.79 secs
|
|
norm initial vector= 0.08957255038974321
|
|
Starting lanczos
|
|
! XANES not converged after 113 iterations
|
|
! Estimated final error after 113iterations: F
|
|
-----------------------------------------
|
|
k-point number = 13
|
|
k-point coordinate, isk 0.000000 0.000000 0.666667 1
|
|
Norm of the initial vector = 0.089572550 for state = 3
|
|
Number of iterations = 113 for state = 3
|
|
-----------------------------------------
|
|
total cpu time spent 4 is 2.81 secs
|
|
|
|
Starting k-point : 14
|
|
total cpu time spent up to now is 2.81 secs
|
|
total cpu time spent 1 is 2.81 secs
|
|
total cpu time spent 3 is 2.81 secs
|
|
norm initial vector= 0.08290259206829438
|
|
Starting lanczos
|
|
! XANES not converged after 113 iterations
|
|
! Estimated final error after 113iterations: F
|
|
-----------------------------------------
|
|
k-point number = 14
|
|
k-point coordinate, isk -0.333333 0.333333 0.333333 1
|
|
Norm of the initial vector = 0.082902592 for state = 3
|
|
Number of iterations = 113 for state = 3
|
|
-----------------------------------------
|
|
total cpu time spent 4 is 2.83 secs
|
|
|
|
Starting k-point : 15
|
|
total cpu time spent up to now is 2.83 secs
|
|
total cpu time spent 1 is 2.83 secs
|
|
total cpu time spent 3 is 2.83 secs
|
|
norm initial vector= 0.08077289523197512
|
|
Starting lanczos
|
|
! XANES not converged after 113 iterations
|
|
! Estimated final error after 113iterations: F
|
|
-----------------------------------------
|
|
k-point number = 15
|
|
k-point coordinate, isk -0.666667 0.666667 0.000000 1
|
|
Norm of the initial vector = 0.080772895 for state = 3
|
|
Number of iterations = 113 for state = 3
|
|
-----------------------------------------
|
|
total cpu time spent 4 is 2.84 secs
|
|
|
|
Starting k-point : 16
|
|
total cpu time spent up to now is 2.84 secs
|
|
total cpu time spent 1 is 2.84 secs
|
|
total cpu time spent 3 is 2.84 secs
|
|
norm initial vector= 0.08362648350121042
|
|
Starting lanczos
|
|
! XANES not converged after 113 iterations
|
|
! Estimated final error after 113iterations: F
|
|
-----------------------------------------
|
|
k-point number = 16
|
|
k-point coordinate, isk 0.333333 0.333333 1.000000 1
|
|
Norm of the initial vector = 0.083626484 for state = 3
|
|
Number of iterations = 113 for state = 3
|
|
-----------------------------------------
|
|
total cpu time spent 4 is 2.86 secs
|
|
|
|
Starting k-point : 17
|
|
total cpu time spent up to now is 2.86 secs
|
|
total cpu time spent 1 is 2.86 secs
|
|
total cpu time spent 3 is 2.86 secs
|
|
norm initial vector= 0.08198571769661343
|
|
Starting lanczos
|
|
! XANES not converged after 113 iterations
|
|
! Estimated final error after 113iterations: F
|
|
-----------------------------------------
|
|
k-point number = 17
|
|
k-point coordinate, isk 0.000000 0.666667 0.666667 1
|
|
Norm of the initial vector = 0.081985718 for state = 3
|
|
Number of iterations = 113 for state = 3
|
|
-----------------------------------------
|
|
total cpu time spent 4 is 2.88 secs
|
|
|
|
Starting k-point : 18
|
|
total cpu time spent up to now is 2.88 secs
|
|
total cpu time spent 1 is 2.88 secs
|
|
total cpu time spent 3 is 2.88 secs
|
|
norm initial vector= 0.08198571769661195
|
|
Starting lanczos
|
|
! XANES not converged after 113 iterations
|
|
! Estimated final error after 113iterations: F
|
|
-----------------------------------------
|
|
k-point number = 18
|
|
k-point coordinate, isk -0.333333 1.000000 0.333333 1
|
|
Norm of the initial vector = 0.081985718 for state = 3
|
|
Number of iterations = 113 for state = 3
|
|
-----------------------------------------
|
|
total cpu time spent 4 is 2.90 secs
|
|
|
|
Starting k-point : 19
|
|
total cpu time spent up to now is 2.90 secs
|
|
total cpu time spent 1 is 2.90 secs
|
|
total cpu time spent 3 is 2.90 secs
|
|
norm initial vector= 0.08254001462518468
|
|
Starting lanczos
|
|
! XANES not converged after 113 iterations
|
|
! Estimated final error after 113iterations: F
|
|
-----------------------------------------
|
|
k-point number = 19
|
|
k-point coordinate, isk -0.666667 -0.666667 0.666667 1
|
|
Norm of the initial vector = 0.082540015 for state = 3
|
|
Number of iterations = 113 for state = 3
|
|
-----------------------------------------
|
|
total cpu time spent 4 is 2.91 secs
|
|
|
|
Starting k-point : 20
|
|
total cpu time spent up to now is 2.91 secs
|
|
total cpu time spent 1 is 2.91 secs
|
|
total cpu time spent 3 is 2.91 secs
|
|
norm initial vector= 0.07911277277696237
|
|
Starting lanczos
|
|
! XANES not converged after 113 iterations
|
|
! Estimated final error after 113iterations: F
|
|
-----------------------------------------
|
|
k-point number = 20
|
|
k-point coordinate, isk -1.000000 -0.333333 0.333333 1
|
|
Norm of the initial vector = 0.079112773 for state = 3
|
|
Number of iterations = 113 for state = 3
|
|
-----------------------------------------
|
|
total cpu time spent 4 is 2.93 secs
|
|
|
|
Starting k-point : 21
|
|
total cpu time spent up to now is 2.93 secs
|
|
total cpu time spent 1 is 2.93 secs
|
|
total cpu time spent 3 is 2.93 secs
|
|
norm initial vector= 0.08953297030971424
|
|
Starting lanczos
|
|
! XANES not converged after 113 iterations
|
|
! Estimated final error after 113iterations: F
|
|
-----------------------------------------
|
|
k-point number = 21
|
|
k-point coordinate, isk -1.333333 0.000000 0.000000 1
|
|
Norm of the initial vector = 0.089532970 for state = 3
|
|
Number of iterations = 113 for state = 3
|
|
-----------------------------------------
|
|
total cpu time spent 4 is 2.95 secs
|
|
|
|
Starting k-point : 22
|
|
total cpu time spent up to now is 2.95 secs
|
|
total cpu time spent 1 is 2.95 secs
|
|
total cpu time spent 3 is 2.95 secs
|
|
norm initial vector= 0.08362648350120981
|
|
Starting lanczos
|
|
! XANES not converged after 113 iterations
|
|
! Estimated final error after 113iterations: F
|
|
-----------------------------------------
|
|
k-point number = 22
|
|
k-point coordinate, isk -0.333333 -0.333333 1.000000 1
|
|
Norm of the initial vector = 0.083626484 for state = 3
|
|
Number of iterations = 113 for state = 3
|
|
-----------------------------------------
|
|
total cpu time spent 4 is 2.97 secs
|
|
|
|
Starting k-point : 23
|
|
total cpu time spent up to now is 2.97 secs
|
|
total cpu time spent 1 is 2.97 secs
|
|
total cpu time spent 3 is 2.97 secs
|
|
norm initial vector= 0.08198571769661452
|
|
Starting lanczos
|
|
! XANES not converged after 113 iterations
|
|
! Estimated final error after 113iterations: F
|
|
-----------------------------------------
|
|
k-point number = 23
|
|
k-point coordinate, isk -0.666667 0.000000 0.666667 1
|
|
Norm of the initial vector = 0.081985718 for state = 3
|
|
Number of iterations = 113 for state = 3
|
|
-----------------------------------------
|
|
total cpu time spent 4 is 2.98 secs
|
|
|
|
Starting k-point : 24
|
|
total cpu time spent up to now is 2.98 secs
|
|
total cpu time spent 1 is 2.98 secs
|
|
total cpu time spent 3 is 2.98 secs
|
|
norm initial vector= 0.08198571769661205
|
|
Starting lanczos
|
|
! XANES not converged after 113 iterations
|
|
! Estimated final error after 113iterations: F
|
|
-----------------------------------------
|
|
k-point number = 24
|
|
k-point coordinate, isk -1.000000 0.333333 0.333333 1
|
|
Norm of the initial vector = 0.081985718 for state = 3
|
|
Number of iterations = 113 for state = 3
|
|
-----------------------------------------
|
|
total cpu time spent 4 is 3.00 secs
|
|
|
|
Starting k-point : 25
|
|
total cpu time spent up to now is 3.00 secs
|
|
total cpu time spent 1 is 3.00 secs
|
|
total cpu time spent 3 is 3.00 secs
|
|
norm initial vector= 0.08957255038974395
|
|
Starting lanczos
|
|
! XANES not converged after 113 iterations
|
|
! Estimated final error after 113iterations: F
|
|
-----------------------------------------
|
|
k-point number = 25
|
|
k-point coordinate, isk 0.000000 0.000000 1.333333 1
|
|
Norm of the initial vector = 0.089572550 for state = 3
|
|
Number of iterations = 113 for state = 3
|
|
-----------------------------------------
|
|
total cpu time spent 4 is 3.02 secs
|
|
|
|
Starting k-point : 26
|
|
total cpu time spent up to now is 3.02 secs
|
|
total cpu time spent 1 is 3.02 secs
|
|
total cpu time spent 3 is 3.02 secs
|
|
norm initial vector= 0.08077289523197548
|
|
Starting lanczos
|
|
! XANES not converged after 113 iterations
|
|
! Estimated final error after 113iterations: F
|
|
-----------------------------------------
|
|
k-point number = 26
|
|
k-point coordinate, isk -0.333333 0.333333 1.000000 1
|
|
Norm of the initial vector = 0.080772895 for state = 3
|
|
Number of iterations = 113 for state = 3
|
|
-----------------------------------------
|
|
total cpu time spent 4 is 3.03 secs
|
|
|
|
Starting k-point : 27
|
|
total cpu time spent up to now is 3.03 secs
|
|
total cpu time spent 1 is 3.03 secs
|
|
total cpu time spent 3 is 3.03 secs
|
|
norm initial vector= 0.08290259206829606
|
|
Starting lanczos
|
|
! XANES not converged after 113 iterations
|
|
! Estimated final error after 113iterations: F
|
|
-----------------------------------------
|
|
k-point number = 27
|
|
k-point coordinate, isk -0.666667 0.666667 0.666667 1
|
|
Norm of the initial vector = 0.082902592 for state = 3
|
|
Number of iterations = 113 for state = 3
|
|
-----------------------------------------
|
|
total cpu time spent 4 is 3.05 secs
|
|
|
|
Starting k-point : 1
|
|
total cpu time spent up to now is 3.05 secs
|
|
Hilbert space is saturated
|
|
xniter is set equal to 113
|
|
Hint: Increase Kinetic Energy cutoff in your SCF simulation
|
|
total cpu time spent 1 is 3.05 secs
|
|
total cpu time spent 3 is 3.05 secs
|
|
norm initial vector= 0.06463821284638628
|
|
Starting lanczos
|
|
! XANES not converged after 113 iterations
|
|
! Estimated final error after 113iterations: F
|
|
-----------------------------------------
|
|
k-point number = 1
|
|
k-point coordinate, isk 0.000000 0.000000 0.000000 1
|
|
Norm of the initial vector = 0.064638213 for state = 4
|
|
Number of iterations = 113 for state = 4
|
|
-----------------------------------------
|
|
total cpu time spent 4 is 3.07 secs
|
|
|
|
Starting k-point : 2
|
|
total cpu time spent up to now is 3.07 secs
|
|
total cpu time spent 1 is 3.07 secs
|
|
total cpu time spent 3 is 3.07 secs
|
|
norm initial vector= 0.06611718562872128
|
|
Starting lanczos
|
|
! XANES not converged after 113 iterations
|
|
! Estimated final error after 113iterations: F
|
|
-----------------------------------------
|
|
k-point number = 2
|
|
k-point coordinate, isk -0.333333 0.333333 -0.333333 1
|
|
Norm of the initial vector = 0.066117186 for state = 4
|
|
Number of iterations = 113 for state = 4
|
|
-----------------------------------------
|
|
total cpu time spent 4 is 3.09 secs
|
|
|
|
Starting k-point : 3
|
|
total cpu time spent up to now is 3.09 secs
|
|
total cpu time spent 1 is 3.09 secs
|
|
total cpu time spent 3 is 3.09 secs
|
|
norm initial vector= 0.06611718562872247
|
|
Starting lanczos
|
|
! XANES not converged after 113 iterations
|
|
! Estimated final error after 113iterations: F
|
|
-----------------------------------------
|
|
k-point number = 3
|
|
k-point coordinate, isk -0.666667 0.666667 -0.666667 1
|
|
Norm of the initial vector = 0.066117186 for state = 4
|
|
Number of iterations = 113 for state = 4
|
|
-----------------------------------------
|
|
total cpu time spent 4 is 3.10 secs
|
|
|
|
Starting k-point : 4
|
|
total cpu time spent up to now is 3.10 secs
|
|
total cpu time spent 1 is 3.10 secs
|
|
total cpu time spent 3 is 3.10 secs
|
|
norm initial vector= 0.06768968262574016
|
|
Starting lanczos
|
|
! XANES not converged after 113 iterations
|
|
! Estimated final error after 113iterations: F
|
|
-----------------------------------------
|
|
k-point number = 4
|
|
k-point coordinate, isk 0.333333 0.333333 0.333333 1
|
|
Norm of the initial vector = 0.067689683 for state = 4
|
|
Number of iterations = 113 for state = 4
|
|
-----------------------------------------
|
|
total cpu time spent 4 is 3.12 secs
|
|
|
|
Starting k-point : 5
|
|
total cpu time spent up to now is 3.12 secs
|
|
total cpu time spent 1 is 3.12 secs
|
|
total cpu time spent 3 is 3.12 secs
|
|
norm initial vector= 0.07313568080975547
|
|
Starting lanczos
|
|
! XANES not converged after 113 iterations
|
|
! Estimated final error after 113iterations: F
|
|
-----------------------------------------
|
|
k-point number = 5
|
|
k-point coordinate, isk 0.000000 0.666667 0.000000 1
|
|
Norm of the initial vector = 0.073135681 for state = 4
|
|
Number of iterations = 113 for state = 4
|
|
-----------------------------------------
|
|
total cpu time spent 4 is 3.14 secs
|
|
|
|
Starting k-point : 6
|
|
total cpu time spent up to now is 3.14 secs
|
|
total cpu time spent 1 is 3.14 secs
|
|
total cpu time spent 3 is 3.14 secs
|
|
norm initial vector= 0.06595079242783887
|
|
Starting lanczos
|
|
! XANES not converged after 113 iterations
|
|
! Estimated final error after 113iterations: F
|
|
-----------------------------------------
|
|
k-point number = 6
|
|
k-point coordinate, isk -0.333333 1.000000 -0.333333 1
|
|
Norm of the initial vector = 0.065950792 for state = 4
|
|
Number of iterations = 113 for state = 4
|
|
-----------------------------------------
|
|
total cpu time spent 4 is 3.15 secs
|
|
|
|
Starting k-point : 7
|
|
total cpu time spent up to now is 3.15 secs
|
|
total cpu time spent 1 is 3.15 secs
|
|
total cpu time spent 3 is 3.15 secs
|
|
norm initial vector= 0.06768968262574038
|
|
Starting lanczos
|
|
! XANES not converged after 113 iterations
|
|
! Estimated final error after 113iterations: F
|
|
-----------------------------------------
|
|
k-point number = 7
|
|
k-point coordinate, isk 0.666667 0.666667 0.666667 1
|
|
Norm of the initial vector = 0.067689683 for state = 4
|
|
Number of iterations = 113 for state = 4
|
|
-----------------------------------------
|
|
total cpu time spent 4 is 3.17 secs
|
|
|
|
Starting k-point : 8
|
|
total cpu time spent up to now is 3.17 secs
|
|
total cpu time spent 1 is 3.17 secs
|
|
total cpu time spent 3 is 3.17 secs
|
|
norm initial vector= 0.06595079242783765
|
|
Starting lanczos
|
|
! XANES not converged after 113 iterations
|
|
! Estimated final error after 113iterations: F
|
|
-----------------------------------------
|
|
k-point number = 8
|
|
k-point coordinate, isk 0.333333 1.000000 0.333333 1
|
|
Norm of the initial vector = 0.065950792 for state = 4
|
|
Number of iterations = 113 for state = 4
|
|
-----------------------------------------
|
|
total cpu time spent 4 is 3.19 secs
|
|
|
|
Starting k-point : 9
|
|
total cpu time spent up to now is 3.19 secs
|
|
total cpu time spent 1 is 3.19 secs
|
|
total cpu time spent 3 is 3.19 secs
|
|
norm initial vector= 0.07313568080975383
|
|
Starting lanczos
|
|
! XANES not converged after 113 iterations
|
|
! Estimated final error after 113iterations: F
|
|
-----------------------------------------
|
|
k-point number = 9
|
|
k-point coordinate, isk 0.000000 1.333333 0.000000 1
|
|
Norm of the initial vector = 0.073135681 for state = 4
|
|
Number of iterations = 113 for state = 4
|
|
-----------------------------------------
|
|
total cpu time spent 4 is 3.20 secs
|
|
|
|
Starting k-point : 10
|
|
total cpu time spent up to now is 3.20 secs
|
|
total cpu time spent 1 is 3.20 secs
|
|
total cpu time spent 3 is 3.20 secs
|
|
norm initial vector= 0.06768968262573846
|
|
Starting lanczos
|
|
! XANES not converged after 113 iterations
|
|
! Estimated final error after 113iterations: F
|
|
-----------------------------------------
|
|
k-point number = 10
|
|
k-point coordinate, isk -0.333333 -0.333333 0.333333 1
|
|
Norm of the initial vector = 0.067689683 for state = 4
|
|
Number of iterations = 113 for state = 4
|
|
-----------------------------------------
|
|
total cpu time spent 4 is 3.22 secs
|
|
|
|
Starting k-point : 11
|
|
total cpu time spent up to now is 3.22 secs
|
|
total cpu time spent 1 is 3.22 secs
|
|
total cpu time spent 3 is 3.22 secs
|
|
norm initial vector= 0.07313568080975603
|
|
Starting lanczos
|
|
! XANES not converged after 113 iterations
|
|
! Estimated final error after 113iterations: F
|
|
-----------------------------------------
|
|
k-point number = 11
|
|
k-point coordinate, isk -0.666667 0.000000 0.000000 1
|
|
Norm of the initial vector = 0.073135681 for state = 4
|
|
Number of iterations = 113 for state = 4
|
|
-----------------------------------------
|
|
total cpu time spent 4 is 3.24 secs
|
|
|
|
Starting k-point : 12
|
|
total cpu time spent up to now is 3.24 secs
|
|
total cpu time spent 1 is 3.24 secs
|
|
total cpu time spent 3 is 3.24 secs
|
|
norm initial vector= 0.06595079242783883
|
|
Starting lanczos
|
|
! XANES not converged after 113 iterations
|
|
! Estimated final error after 113iterations: F
|
|
-----------------------------------------
|
|
k-point number = 12
|
|
k-point coordinate, isk -1.000000 0.333333 -0.333333 1
|
|
Norm of the initial vector = 0.065950792 for state = 4
|
|
Number of iterations = 113 for state = 4
|
|
-----------------------------------------
|
|
total cpu time spent 4 is 3.26 secs
|
|
|
|
Starting k-point : 13
|
|
total cpu time spent up to now is 3.26 secs
|
|
total cpu time spent 1 is 3.26 secs
|
|
total cpu time spent 3 is 3.26 secs
|
|
norm initial vector= 0.07307103247968486
|
|
Starting lanczos
|
|
! XANES not converged after 113 iterations
|
|
! Estimated final error after 113iterations: F
|
|
-----------------------------------------
|
|
k-point number = 13
|
|
k-point coordinate, isk 0.000000 0.000000 0.666667 1
|
|
Norm of the initial vector = 0.073071032 for state = 4
|
|
Number of iterations = 113 for state = 4
|
|
-----------------------------------------
|
|
total cpu time spent 4 is 3.27 secs
|
|
|
|
Starting k-point : 14
|
|
total cpu time spent up to now is 3.27 secs
|
|
total cpu time spent 1 is 3.27 secs
|
|
total cpu time spent 3 is 3.27 secs
|
|
norm initial vector= 0.0670962899560631
|
|
Starting lanczos
|
|
! XANES not converged after 113 iterations
|
|
! Estimated final error after 113iterations: F
|
|
-----------------------------------------
|
|
k-point number = 14
|
|
k-point coordinate, isk -0.333333 0.333333 0.333333 1
|
|
Norm of the initial vector = 0.067096290 for state = 4
|
|
Number of iterations = 113 for state = 4
|
|
-----------------------------------------
|
|
total cpu time spent 4 is 3.29 secs
|
|
|
|
Starting k-point : 15
|
|
total cpu time spent up to now is 3.29 secs
|
|
total cpu time spent 1 is 3.29 secs
|
|
total cpu time spent 3 is 3.29 secs
|
|
norm initial vector= 0.0632107637202812
|
|
Starting lanczos
|
|
! XANES not converged after 113 iterations
|
|
! Estimated final error after 113iterations: F
|
|
-----------------------------------------
|
|
k-point number = 15
|
|
k-point coordinate, isk -0.666667 0.666667 0.000000 1
|
|
Norm of the initial vector = 0.063210764 for state = 4
|
|
Number of iterations = 113 for state = 4
|
|
-----------------------------------------
|
|
total cpu time spent 4 is 3.31 secs
|
|
|
|
Starting k-point : 16
|
|
total cpu time spent up to now is 3.31 secs
|
|
total cpu time spent 1 is 3.31 secs
|
|
total cpu time spent 3 is 3.31 secs
|
|
norm initial vector= 0.06557401418364417
|
|
Starting lanczos
|
|
! XANES not converged after 113 iterations
|
|
! Estimated final error after 113iterations: F
|
|
-----------------------------------------
|
|
k-point number = 16
|
|
k-point coordinate, isk 0.333333 0.333333 1.000000 1
|
|
Norm of the initial vector = 0.065574014 for state = 4
|
|
Number of iterations = 113 for state = 4
|
|
-----------------------------------------
|
|
total cpu time spent 4 is 3.32 secs
|
|
|
|
Starting k-point : 17
|
|
total cpu time spent up to now is 3.32 secs
|
|
total cpu time spent 1 is 3.32 secs
|
|
total cpu time spent 3 is 3.32 secs
|
|
norm initial vector= 0.06828073750535359
|
|
Starting lanczos
|
|
! XANES not converged after 113 iterations
|
|
! Estimated final error after 113iterations: F
|
|
-----------------------------------------
|
|
k-point number = 17
|
|
k-point coordinate, isk 0.000000 0.666667 0.666667 1
|
|
Norm of the initial vector = 0.068280738 for state = 4
|
|
Number of iterations = 113 for state = 4
|
|
-----------------------------------------
|
|
total cpu time spent 4 is 3.34 secs
|
|
|
|
Starting k-point : 18
|
|
total cpu time spent up to now is 3.34 secs
|
|
total cpu time spent 1 is 3.34 secs
|
|
total cpu time spent 3 is 3.34 secs
|
|
norm initial vector= 0.06828073750535295
|
|
Starting lanczos
|
|
! XANES not converged after 113 iterations
|
|
! Estimated final error after 113iterations: F
|
|
-----------------------------------------
|
|
k-point number = 18
|
|
k-point coordinate, isk -0.333333 1.000000 0.333333 1
|
|
Norm of the initial vector = 0.068280738 for state = 4
|
|
Number of iterations = 113 for state = 4
|
|
-----------------------------------------
|
|
total cpu time spent 4 is 3.36 secs
|
|
|
|
Starting k-point : 19
|
|
total cpu time spent up to now is 3.36 secs
|
|
total cpu time spent 1 is 3.36 secs
|
|
total cpu time spent 3 is 3.36 secs
|
|
norm initial vector= 0.06768968262574065
|
|
Starting lanczos
|
|
! XANES not converged after 113 iterations
|
|
! Estimated final error after 113iterations: F
|
|
-----------------------------------------
|
|
k-point number = 19
|
|
k-point coordinate, isk -0.666667 -0.666667 0.666667 1
|
|
Norm of the initial vector = 0.067689683 for state = 4
|
|
Number of iterations = 113 for state = 4
|
|
-----------------------------------------
|
|
total cpu time spent 4 is 3.38 secs
|
|
|
|
Starting k-point : 20
|
|
total cpu time spent up to now is 3.38 secs
|
|
total cpu time spent 1 is 3.38 secs
|
|
total cpu time spent 3 is 3.38 secs
|
|
norm initial vector= 0.06595079242783815
|
|
Starting lanczos
|
|
! XANES not converged after 113 iterations
|
|
! Estimated final error after 113iterations: F
|
|
-----------------------------------------
|
|
k-point number = 20
|
|
k-point coordinate, isk -1.000000 -0.333333 0.333333 1
|
|
Norm of the initial vector = 0.065950792 for state = 4
|
|
Number of iterations = 113 for state = 4
|
|
-----------------------------------------
|
|
total cpu time spent 4 is 3.39 secs
|
|
|
|
Starting k-point : 21
|
|
total cpu time spent up to now is 3.39 secs
|
|
total cpu time spent 1 is 3.39 secs
|
|
total cpu time spent 3 is 3.39 secs
|
|
norm initial vector= 0.07313568080975484
|
|
Starting lanczos
|
|
! XANES not converged after 113 iterations
|
|
! Estimated final error after 113iterations: F
|
|
-----------------------------------------
|
|
k-point number = 21
|
|
k-point coordinate, isk -1.333333 0.000000 0.000000 1
|
|
Norm of the initial vector = 0.073135681 for state = 4
|
|
Number of iterations = 113 for state = 4
|
|
-----------------------------------------
|
|
total cpu time spent 4 is 3.41 secs
|
|
|
|
Starting k-point : 22
|
|
total cpu time spent up to now is 3.41 secs
|
|
total cpu time spent 1 is 3.41 secs
|
|
total cpu time spent 3 is 3.41 secs
|
|
norm initial vector= 0.06557401418364452
|
|
Starting lanczos
|
|
! XANES not converged after 113 iterations
|
|
! Estimated final error after 113iterations: F
|
|
-----------------------------------------
|
|
k-point number = 22
|
|
k-point coordinate, isk -0.333333 -0.333333 1.000000 1
|
|
Norm of the initial vector = 0.065574014 for state = 4
|
|
Number of iterations = 113 for state = 4
|
|
-----------------------------------------
|
|
total cpu time spent 4 is 3.43 secs
|
|
|
|
Starting k-point : 23
|
|
total cpu time spent up to now is 3.43 secs
|
|
total cpu time spent 1 is 3.43 secs
|
|
total cpu time spent 3 is 3.43 secs
|
|
norm initial vector= 0.06828073750535435
|
|
Starting lanczos
|
|
! XANES not converged after 113 iterations
|
|
! Estimated final error after 113iterations: F
|
|
-----------------------------------------
|
|
k-point number = 23
|
|
k-point coordinate, isk -0.666667 0.000000 0.666667 1
|
|
Norm of the initial vector = 0.068280738 for state = 4
|
|
Number of iterations = 113 for state = 4
|
|
-----------------------------------------
|
|
total cpu time spent 4 is 3.45 secs
|
|
|
|
Starting k-point : 24
|
|
total cpu time spent up to now is 3.45 secs
|
|
total cpu time spent 1 is 3.45 secs
|
|
total cpu time spent 3 is 3.45 secs
|
|
norm initial vector= 0.06828073750535253
|
|
Starting lanczos
|
|
! XANES not converged after 113 iterations
|
|
! Estimated final error after 113iterations: F
|
|
-----------------------------------------
|
|
k-point number = 24
|
|
k-point coordinate, isk -1.000000 0.333333 0.333333 1
|
|
Norm of the initial vector = 0.068280738 for state = 4
|
|
Number of iterations = 113 for state = 4
|
|
-----------------------------------------
|
|
total cpu time spent 4 is 3.46 secs
|
|
|
|
Starting k-point : 25
|
|
total cpu time spent up to now is 3.46 secs
|
|
total cpu time spent 1 is 3.46 secs
|
|
total cpu time spent 3 is 3.46 secs
|
|
norm initial vector= 0.07307103247968386
|
|
Starting lanczos
|
|
! XANES not converged after 113 iterations
|
|
! Estimated final error after 113iterations: F
|
|
-----------------------------------------
|
|
k-point number = 25
|
|
k-point coordinate, isk 0.000000 0.000000 1.333333 1
|
|
Norm of the initial vector = 0.073071032 for state = 4
|
|
Number of iterations = 113 for state = 4
|
|
-----------------------------------------
|
|
total cpu time spent 4 is 3.48 secs
|
|
|
|
Starting k-point : 26
|
|
total cpu time spent up to now is 3.48 secs
|
|
total cpu time spent 1 is 3.48 secs
|
|
total cpu time spent 3 is 3.48 secs
|
|
norm initial vector= 0.0632107637202804
|
|
Starting lanczos
|
|
! XANES not converged after 113 iterations
|
|
! Estimated final error after 113iterations: F
|
|
-----------------------------------------
|
|
k-point number = 26
|
|
k-point coordinate, isk -0.333333 0.333333 1.000000 1
|
|
Norm of the initial vector = 0.063210764 for state = 4
|
|
Number of iterations = 113 for state = 4
|
|
-----------------------------------------
|
|
total cpu time spent 4 is 3.50 secs
|
|
|
|
Starting k-point : 27
|
|
total cpu time spent up to now is 3.50 secs
|
|
total cpu time spent 1 is 3.50 secs
|
|
total cpu time spent 3 is 3.50 secs
|
|
norm initial vector= 0.06709628995606468
|
|
Starting lanczos
|
|
! XANES not converged after 113 iterations
|
|
! Estimated final error after 113iterations: F
|
|
-----------------------------------------
|
|
k-point number = 27
|
|
k-point coordinate, isk -0.666667 0.666667 0.666667 1
|
|
Norm of the initial vector = 0.067096290 for state = 4
|
|
Number of iterations = 113 for state = 4
|
|
-----------------------------------------
|
|
total cpu time spent 4 is 3.51 secs
|
|
|
|
Starting k-point : 1
|
|
total cpu time spent up to now is 3.52 secs
|
|
Hilbert space is saturated
|
|
xniter is set equal to 113
|
|
Hint: Increase Kinetic Energy cutoff in your SCF simulation
|
|
total cpu time spent 1 is 3.52 secs
|
|
total cpu time spent 3 is 3.52 secs
|
|
norm initial vector= 0.04570611885870955
|
|
Starting lanczos
|
|
! XANES not converged after 113 iterations
|
|
! Estimated final error after 113iterations: F
|
|
-----------------------------------------
|
|
k-point number = 1
|
|
k-point coordinate, isk 0.000000 0.000000 0.000000 1
|
|
Norm of the initial vector = 0.045706119 for state = 5
|
|
Number of iterations = 113 for state = 5
|
|
-----------------------------------------
|
|
total cpu time spent 4 is 3.53 secs
|
|
|
|
Starting k-point : 2
|
|
total cpu time spent up to now is 3.53 secs
|
|
total cpu time spent 1 is 3.53 secs
|
|
total cpu time spent 3 is 3.53 secs
|
|
norm initial vector= 0.04675191055418911
|
|
Starting lanczos
|
|
! XANES not converged after 113 iterations
|
|
! Estimated final error after 113iterations: F
|
|
-----------------------------------------
|
|
k-point number = 2
|
|
k-point coordinate, isk -0.333333 0.333333 -0.333333 1
|
|
Norm of the initial vector = 0.046751911 for state = 5
|
|
Number of iterations = 113 for state = 5
|
|
-----------------------------------------
|
|
total cpu time spent 4 is 3.55 secs
|
|
|
|
Starting k-point : 3
|
|
total cpu time spent up to now is 3.55 secs
|
|
total cpu time spent 1 is 3.55 secs
|
|
total cpu time spent 3 is 3.55 secs
|
|
norm initial vector= 0.046751910554190604
|
|
Starting lanczos
|
|
! XANES not converged after 113 iterations
|
|
! Estimated final error after 113iterations: F
|
|
-----------------------------------------
|
|
k-point number = 3
|
|
k-point coordinate, isk -0.666667 0.666667 -0.666667 1
|
|
Norm of the initial vector = 0.046751911 for state = 5
|
|
Number of iterations = 113 for state = 5
|
|
-----------------------------------------
|
|
total cpu time spent 4 is 3.57 secs
|
|
|
|
Starting k-point : 4
|
|
total cpu time spent up to now is 3.57 secs
|
|
total cpu time spent 1 is 3.57 secs
|
|
total cpu time spent 3 is 3.57 secs
|
|
norm initial vector= 0.04765449966276567
|
|
Starting lanczos
|
|
! XANES not converged after 113 iterations
|
|
! Estimated final error after 113iterations: F
|
|
-----------------------------------------
|
|
k-point number = 4
|
|
k-point coordinate, isk 0.333333 0.333333 0.333333 1
|
|
Norm of the initial vector = 0.047654500 for state = 5
|
|
Number of iterations = 113 for state = 5
|
|
-----------------------------------------
|
|
total cpu time spent 4 is 3.58 secs
|
|
|
|
Starting k-point : 5
|
|
total cpu time spent up to now is 3.58 secs
|
|
total cpu time spent 1 is 3.58 secs
|
|
total cpu time spent 3 is 3.58 secs
|
|
norm initial vector= 0.051691884509661175
|
|
Starting lanczos
|
|
! XANES not converged after 113 iterations
|
|
! Estimated final error after 113iterations: F
|
|
-----------------------------------------
|
|
k-point number = 5
|
|
k-point coordinate, isk 0.000000 0.666667 0.000000 1
|
|
Norm of the initial vector = 0.051691885 for state = 5
|
|
Number of iterations = 113 for state = 5
|
|
-----------------------------------------
|
|
total cpu time spent 4 is 3.60 secs
|
|
|
|
Starting k-point : 6
|
|
total cpu time spent up to now is 3.60 secs
|
|
total cpu time spent 1 is 3.60 secs
|
|
total cpu time spent 3 is 3.60 secs
|
|
norm initial vector= 0.045675780659116316
|
|
Starting lanczos
|
|
! XANES not converged after 113 iterations
|
|
! Estimated final error after 113iterations: F
|
|
-----------------------------------------
|
|
k-point number = 6
|
|
k-point coordinate, isk -0.333333 1.000000 -0.333333 1
|
|
Norm of the initial vector = 0.045675781 for state = 5
|
|
Number of iterations = 113 for state = 5
|
|
-----------------------------------------
|
|
total cpu time spent 4 is 3.62 secs
|
|
|
|
Starting k-point : 7
|
|
total cpu time spent up to now is 3.62 secs
|
|
total cpu time spent 1 is 3.62 secs
|
|
total cpu time spent 3 is 3.62 secs
|
|
norm initial vector= 0.04765449966276567
|
|
Starting lanczos
|
|
! XANES not converged after 113 iterations
|
|
! Estimated final error after 113iterations: F
|
|
-----------------------------------------
|
|
k-point number = 7
|
|
k-point coordinate, isk 0.666667 0.666667 0.666667 1
|
|
Norm of the initial vector = 0.047654500 for state = 5
|
|
Number of iterations = 113 for state = 5
|
|
-----------------------------------------
|
|
total cpu time spent 4 is 3.64 secs
|
|
|
|
Starting k-point : 8
|
|
total cpu time spent up to now is 3.64 secs
|
|
total cpu time spent 1 is 3.64 secs
|
|
total cpu time spent 3 is 3.64 secs
|
|
norm initial vector= 0.045675780659116406
|
|
Starting lanczos
|
|
! XANES not converged after 113 iterations
|
|
! Estimated final error after 113iterations: F
|
|
-----------------------------------------
|
|
k-point number = 8
|
|
k-point coordinate, isk 0.333333 1.000000 0.333333 1
|
|
Norm of the initial vector = 0.045675781 for state = 5
|
|
Number of iterations = 113 for state = 5
|
|
-----------------------------------------
|
|
total cpu time spent 4 is 3.65 secs
|
|
|
|
Starting k-point : 9
|
|
total cpu time spent up to now is 3.65 secs
|
|
total cpu time spent 1 is 3.65 secs
|
|
total cpu time spent 3 is 3.65 secs
|
|
norm initial vector= 0.05169188450965951
|
|
Starting lanczos
|
|
! XANES not converged after 113 iterations
|
|
! Estimated final error after 113iterations: F
|
|
-----------------------------------------
|
|
k-point number = 9
|
|
k-point coordinate, isk 0.000000 1.333333 0.000000 1
|
|
Norm of the initial vector = 0.051691885 for state = 5
|
|
Number of iterations = 113 for state = 5
|
|
-----------------------------------------
|
|
total cpu time spent 4 is 3.67 secs
|
|
|
|
Starting k-point : 10
|
|
total cpu time spent up to now is 3.67 secs
|
|
total cpu time spent 1 is 3.67 secs
|
|
total cpu time spent 3 is 3.67 secs
|
|
norm initial vector= 0.04765449966276539
|
|
Starting lanczos
|
|
! XANES not converged after 113 iterations
|
|
! Estimated final error after 113iterations: F
|
|
-----------------------------------------
|
|
k-point number = 10
|
|
k-point coordinate, isk -0.333333 -0.333333 0.333333 1
|
|
Norm of the initial vector = 0.047654500 for state = 5
|
|
Number of iterations = 113 for state = 5
|
|
-----------------------------------------
|
|
total cpu time spent 4 is 3.69 secs
|
|
|
|
Starting k-point : 11
|
|
total cpu time spent up to now is 3.69 secs
|
|
total cpu time spent 1 is 3.69 secs
|
|
total cpu time spent 3 is 3.69 secs
|
|
norm initial vector= 0.05169188450966206
|
|
Starting lanczos
|
|
! XANES not converged after 113 iterations
|
|
! Estimated final error after 113iterations: F
|
|
-----------------------------------------
|
|
k-point number = 11
|
|
k-point coordinate, isk -0.666667 0.000000 0.000000 1
|
|
Norm of the initial vector = 0.051691885 for state = 5
|
|
Number of iterations = 113 for state = 5
|
|
-----------------------------------------
|
|
total cpu time spent 4 is 3.71 secs
|
|
|
|
Starting k-point : 12
|
|
total cpu time spent up to now is 3.71 secs
|
|
total cpu time spent 1 is 3.71 secs
|
|
total cpu time spent 3 is 3.71 secs
|
|
norm initial vector= 0.04567578065911706
|
|
Starting lanczos
|
|
! XANES not converged after 113 iterations
|
|
! Estimated final error after 113iterations: F
|
|
-----------------------------------------
|
|
k-point number = 12
|
|
k-point coordinate, isk -1.000000 0.333333 -0.333333 1
|
|
Norm of the initial vector = 0.045675781 for state = 5
|
|
Number of iterations = 113 for state = 5
|
|
-----------------------------------------
|
|
total cpu time spent 4 is 3.72 secs
|
|
|
|
Starting k-point : 13
|
|
total cpu time spent up to now is 3.72 secs
|
|
total cpu time spent 1 is 3.72 secs
|
|
total cpu time spent 3 is 3.72 secs
|
|
norm initial vector= 0.05171473607951966
|
|
Starting lanczos
|
|
! XANES not converged after 113 iterations
|
|
! Estimated final error after 113iterations: F
|
|
-----------------------------------------
|
|
k-point number = 13
|
|
k-point coordinate, isk 0.000000 0.000000 0.666667 1
|
|
Norm of the initial vector = 0.051714736 for state = 5
|
|
Number of iterations = 113 for state = 5
|
|
-----------------------------------------
|
|
total cpu time spent 4 is 3.74 secs
|
|
|
|
Starting k-point : 14
|
|
total cpu time spent up to now is 3.74 secs
|
|
total cpu time spent 1 is 3.74 secs
|
|
total cpu time spent 3 is 3.74 secs
|
|
norm initial vector= 0.04786383384714785
|
|
Starting lanczos
|
|
! XANES not converged after 113 iterations
|
|
! Estimated final error after 113iterations: F
|
|
-----------------------------------------
|
|
k-point number = 14
|
|
k-point coordinate, isk -0.333333 0.333333 0.333333 1
|
|
Norm of the initial vector = 0.047863834 for state = 5
|
|
Number of iterations = 113 for state = 5
|
|
-----------------------------------------
|
|
total cpu time spent 4 is 3.76 secs
|
|
|
|
Starting k-point : 15
|
|
total cpu time spent up to now is 3.76 secs
|
|
total cpu time spent 1 is 3.76 secs
|
|
total cpu time spent 3 is 3.76 secs
|
|
norm initial vector= 0.04663425280540623
|
|
Starting lanczos
|
|
! XANES not converged after 113 iterations
|
|
! Estimated final error after 113iterations: F
|
|
-----------------------------------------
|
|
k-point number = 15
|
|
k-point coordinate, isk -0.666667 0.666667 0.000000 1
|
|
Norm of the initial vector = 0.046634253 for state = 5
|
|
Number of iterations = 113 for state = 5
|
|
-----------------------------------------
|
|
total cpu time spent 4 is 3.78 secs
|
|
|
|
Starting k-point : 16
|
|
total cpu time spent up to now is 3.78 secs
|
|
total cpu time spent 1 is 3.78 secs
|
|
total cpu time spent 3 is 3.78 secs
|
|
norm initial vector= 0.048281772760805634
|
|
Starting lanczos
|
|
! XANES not converged after 113 iterations
|
|
! Estimated final error after 113iterations: F
|
|
-----------------------------------------
|
|
k-point number = 16
|
|
k-point coordinate, isk 0.333333 0.333333 1.000000 1
|
|
Norm of the initial vector = 0.048281773 for state = 5
|
|
Number of iterations = 113 for state = 5
|
|
-----------------------------------------
|
|
total cpu time spent 4 is 3.79 secs
|
|
|
|
Starting k-point : 17
|
|
total cpu time spent up to now is 3.79 secs
|
|
total cpu time spent 1 is 3.79 secs
|
|
total cpu time spent 3 is 3.79 secs
|
|
norm initial vector= 0.04733447618184451
|
|
Starting lanczos
|
|
! XANES not converged after 113 iterations
|
|
! Estimated final error after 113iterations: F
|
|
-----------------------------------------
|
|
k-point number = 17
|
|
k-point coordinate, isk 0.000000 0.666667 0.666667 1
|
|
Norm of the initial vector = 0.047334476 for state = 5
|
|
Number of iterations = 113 for state = 5
|
|
-----------------------------------------
|
|
total cpu time spent 4 is 3.81 secs
|
|
|
|
Starting k-point : 18
|
|
total cpu time spent up to now is 3.81 secs
|
|
total cpu time spent 1 is 3.81 secs
|
|
total cpu time spent 3 is 3.81 secs
|
|
norm initial vector= 0.04733447618184359
|
|
Starting lanczos
|
|
! XANES not converged after 113 iterations
|
|
! Estimated final error after 113iterations: F
|
|
-----------------------------------------
|
|
k-point number = 18
|
|
k-point coordinate, isk -0.333333 1.000000 0.333333 1
|
|
Norm of the initial vector = 0.047334476 for state = 5
|
|
Number of iterations = 113 for state = 5
|
|
-----------------------------------------
|
|
total cpu time spent 4 is 3.83 secs
|
|
|
|
Starting k-point : 19
|
|
total cpu time spent up to now is 3.83 secs
|
|
total cpu time spent 1 is 3.83 secs
|
|
total cpu time spent 3 is 3.83 secs
|
|
norm initial vector= 0.04765449966276625
|
|
Starting lanczos
|
|
! XANES not converged after 113 iterations
|
|
! Estimated final error after 113iterations: F
|
|
-----------------------------------------
|
|
k-point number = 19
|
|
k-point coordinate, isk -0.666667 -0.666667 0.666667 1
|
|
Norm of the initial vector = 0.047654500 for state = 5
|
|
Number of iterations = 113 for state = 5
|
|
-----------------------------------------
|
|
total cpu time spent 4 is 3.85 secs
|
|
|
|
Starting k-point : 20
|
|
total cpu time spent up to now is 3.85 secs
|
|
total cpu time spent 1 is 3.85 secs
|
|
total cpu time spent 3 is 3.85 secs
|
|
norm initial vector= 0.045675780659116996
|
|
Starting lanczos
|
|
! XANES not converged after 113 iterations
|
|
! Estimated final error after 113iterations: F
|
|
-----------------------------------------
|
|
k-point number = 20
|
|
k-point coordinate, isk -1.000000 -0.333333 0.333333 1
|
|
Norm of the initial vector = 0.045675781 for state = 5
|
|
Number of iterations = 113 for state = 5
|
|
-----------------------------------------
|
|
total cpu time spent 4 is 3.86 secs
|
|
|
|
Starting k-point : 21
|
|
total cpu time spent up to now is 3.86 secs
|
|
total cpu time spent 1 is 3.86 secs
|
|
total cpu time spent 3 is 3.86 secs
|
|
norm initial vector= 0.05169188450966087
|
|
Starting lanczos
|
|
! XANES not converged after 113 iterations
|
|
! Estimated final error after 113iterations: F
|
|
-----------------------------------------
|
|
k-point number = 21
|
|
k-point coordinate, isk -1.333333 0.000000 0.000000 1
|
|
Norm of the initial vector = 0.051691885 for state = 5
|
|
Number of iterations = 113 for state = 5
|
|
-----------------------------------------
|
|
total cpu time spent 4 is 3.88 secs
|
|
|
|
Starting k-point : 22
|
|
total cpu time spent up to now is 3.88 secs
|
|
total cpu time spent 1 is 3.88 secs
|
|
total cpu time spent 3 is 3.88 secs
|
|
norm initial vector= 0.048281772760805
|
|
Starting lanczos
|
|
! XANES not converged after 113 iterations
|
|
! Estimated final error after 113iterations: F
|
|
-----------------------------------------
|
|
k-point number = 22
|
|
k-point coordinate, isk -0.333333 -0.333333 1.000000 1
|
|
Norm of the initial vector = 0.048281773 for state = 5
|
|
Number of iterations = 113 for state = 5
|
|
-----------------------------------------
|
|
total cpu time spent 4 is 3.90 secs
|
|
|
|
Starting k-point : 23
|
|
total cpu time spent up to now is 3.90 secs
|
|
total cpu time spent 1 is 3.90 secs
|
|
total cpu time spent 3 is 3.90 secs
|
|
norm initial vector= 0.04733447618184476
|
|
Starting lanczos
|
|
! XANES not converged after 113 iterations
|
|
! Estimated final error after 113iterations: F
|
|
-----------------------------------------
|
|
k-point number = 23
|
|
k-point coordinate, isk -0.666667 0.000000 0.666667 1
|
|
Norm of the initial vector = 0.047334476 for state = 5
|
|
Number of iterations = 113 for state = 5
|
|
-----------------------------------------
|
|
total cpu time spent 4 is 3.92 secs
|
|
|
|
Starting k-point : 24
|
|
total cpu time spent up to now is 3.92 secs
|
|
total cpu time spent 1 is 3.92 secs
|
|
total cpu time spent 3 is 3.92 secs
|
|
norm initial vector= 0.04733447618184357
|
|
Starting lanczos
|
|
! XANES not converged after 113 iterations
|
|
! Estimated final error after 113iterations: F
|
|
-----------------------------------------
|
|
k-point number = 24
|
|
k-point coordinate, isk -1.000000 0.333333 0.333333 1
|
|
Norm of the initial vector = 0.047334476 for state = 5
|
|
Number of iterations = 113 for state = 5
|
|
-----------------------------------------
|
|
total cpu time spent 4 is 3.93 secs
|
|
|
|
Starting k-point : 25
|
|
total cpu time spent up to now is 3.93 secs
|
|
total cpu time spent 1 is 3.93 secs
|
|
total cpu time spent 3 is 3.93 secs
|
|
norm initial vector= 0.0517147360795196
|
|
Starting lanczos
|
|
! XANES not converged after 113 iterations
|
|
! Estimated final error after 113iterations: F
|
|
-----------------------------------------
|
|
k-point number = 25
|
|
k-point coordinate, isk 0.000000 0.000000 1.333333 1
|
|
Norm of the initial vector = 0.051714736 for state = 5
|
|
Number of iterations = 113 for state = 5
|
|
-----------------------------------------
|
|
total cpu time spent 4 is 3.95 secs
|
|
|
|
Starting k-point : 26
|
|
total cpu time spent up to now is 3.95 secs
|
|
total cpu time spent 1 is 3.95 secs
|
|
total cpu time spent 3 is 3.95 secs
|
|
norm initial vector= 0.046634252805406375
|
|
Starting lanczos
|
|
! XANES not converged after 113 iterations
|
|
! Estimated final error after 113iterations: F
|
|
-----------------------------------------
|
|
k-point number = 26
|
|
k-point coordinate, isk -0.333333 0.333333 1.000000 1
|
|
Norm of the initial vector = 0.046634253 for state = 5
|
|
Number of iterations = 113 for state = 5
|
|
-----------------------------------------
|
|
total cpu time spent 4 is 3.97 secs
|
|
|
|
Starting k-point : 27
|
|
total cpu time spent up to now is 3.97 secs
|
|
total cpu time spent 1 is 3.97 secs
|
|
total cpu time spent 3 is 3.97 secs
|
|
norm initial vector= 0.04786383384714867
|
|
Starting lanczos
|
|
! XANES not converged after 113 iterations
|
|
! Estimated final error after 113iterations: F
|
|
-----------------------------------------
|
|
k-point number = 27
|
|
k-point coordinate, isk -0.666667 0.666667 0.666667 1
|
|
Norm of the initial vector = 0.047863834 for state = 5
|
|
Number of iterations = 113 for state = 5
|
|
-----------------------------------------
|
|
total cpu time spent 4 is 3.99 secs
|
|
|
|
Starting k-point : 1
|
|
total cpu time spent up to now is 3.99 secs
|
|
Hilbert space is saturated
|
|
xniter is set equal to 113
|
|
Hint: Increase Kinetic Energy cutoff in your SCF simulation
|
|
total cpu time spent 1 is 3.99 secs
|
|
total cpu time spent 3 is 3.99 secs
|
|
norm initial vector= 0.
|
|
-----------------------------------------
|
|
k-point number = 1
|
|
k-point coordinate, isk 0.000000 0.000000 0.000000 1
|
|
Norm of the initial vector = 0.000000000 for state = 6
|
|
Number of iterations = 0 for state = 6
|
|
-----------------------------------------
|
|
total cpu time spent 4 is 3.99 secs
|
|
|
|
Starting k-point : 2
|
|
total cpu time spent up to now is 3.99 secs
|
|
total cpu time spent 1 is 3.99 secs
|
|
total cpu time spent 3 is 3.99 secs
|
|
norm initial vector= 0.
|
|
-----------------------------------------
|
|
k-point number = 2
|
|
k-point coordinate, isk -0.333333 0.333333 -0.333333 1
|
|
Norm of the initial vector = 0.000000000 for state = 6
|
|
Number of iterations = 0 for state = 6
|
|
-----------------------------------------
|
|
total cpu time spent 4 is 3.99 secs
|
|
|
|
Starting k-point : 3
|
|
total cpu time spent up to now is 3.99 secs
|
|
total cpu time spent 1 is 3.99 secs
|
|
total cpu time spent 3 is 3.99 secs
|
|
norm initial vector= 0.
|
|
-----------------------------------------
|
|
k-point number = 3
|
|
k-point coordinate, isk -0.666667 0.666667 -0.666667 1
|
|
Norm of the initial vector = 0.000000000 for state = 6
|
|
Number of iterations = 0 for state = 6
|
|
-----------------------------------------
|
|
total cpu time spent 4 is 3.99 secs
|
|
|
|
Starting k-point : 4
|
|
total cpu time spent up to now is 3.99 secs
|
|
total cpu time spent 1 is 3.99 secs
|
|
total cpu time spent 3 is 3.99 secs
|
|
norm initial vector= 0.
|
|
-----------------------------------------
|
|
k-point number = 4
|
|
k-point coordinate, isk 0.333333 0.333333 0.333333 1
|
|
Norm of the initial vector = 0.000000000 for state = 6
|
|
Number of iterations = 0 for state = 6
|
|
-----------------------------------------
|
|
total cpu time spent 4 is 3.99 secs
|
|
|
|
Starting k-point : 5
|
|
total cpu time spent up to now is 3.99 secs
|
|
total cpu time spent 1 is 3.99 secs
|
|
total cpu time spent 3 is 3.99 secs
|
|
norm initial vector= 0.
|
|
-----------------------------------------
|
|
k-point number = 5
|
|
k-point coordinate, isk 0.000000 0.666667 0.000000 1
|
|
Norm of the initial vector = 0.000000000 for state = 6
|
|
Number of iterations = 0 for state = 6
|
|
-----------------------------------------
|
|
total cpu time spent 4 is 3.99 secs
|
|
|
|
Starting k-point : 6
|
|
total cpu time spent up to now is 3.99 secs
|
|
total cpu time spent 1 is 3.99 secs
|
|
total cpu time spent 3 is 3.99 secs
|
|
norm initial vector= 0.
|
|
-----------------------------------------
|
|
k-point number = 6
|
|
k-point coordinate, isk -0.333333 1.000000 -0.333333 1
|
|
Norm of the initial vector = 0.000000000 for state = 6
|
|
Number of iterations = 0 for state = 6
|
|
-----------------------------------------
|
|
total cpu time spent 4 is 3.99 secs
|
|
|
|
Starting k-point : 7
|
|
total cpu time spent up to now is 3.99 secs
|
|
total cpu time spent 1 is 3.99 secs
|
|
total cpu time spent 3 is 3.99 secs
|
|
norm initial vector= 0.
|
|
-----------------------------------------
|
|
k-point number = 7
|
|
k-point coordinate, isk 0.666667 0.666667 0.666667 1
|
|
Norm of the initial vector = 0.000000000 for state = 6
|
|
Number of iterations = 0 for state = 6
|
|
-----------------------------------------
|
|
total cpu time spent 4 is 3.99 secs
|
|
|
|
Starting k-point : 8
|
|
total cpu time spent up to now is 3.99 secs
|
|
total cpu time spent 1 is 3.99 secs
|
|
total cpu time spent 3 is 3.99 secs
|
|
norm initial vector= 0.
|
|
-----------------------------------------
|
|
k-point number = 8
|
|
k-point coordinate, isk 0.333333 1.000000 0.333333 1
|
|
Norm of the initial vector = 0.000000000 for state = 6
|
|
Number of iterations = 0 for state = 6
|
|
-----------------------------------------
|
|
total cpu time spent 4 is 3.99 secs
|
|
|
|
Starting k-point : 9
|
|
total cpu time spent up to now is 3.99 secs
|
|
total cpu time spent 1 is 3.99 secs
|
|
total cpu time spent 3 is 3.99 secs
|
|
norm initial vector= 0.
|
|
-----------------------------------------
|
|
k-point number = 9
|
|
k-point coordinate, isk 0.000000 1.333333 0.000000 1
|
|
Norm of the initial vector = 0.000000000 for state = 6
|
|
Number of iterations = 0 for state = 6
|
|
-----------------------------------------
|
|
total cpu time spent 4 is 3.99 secs
|
|
|
|
Starting k-point : 10
|
|
total cpu time spent up to now is 3.99 secs
|
|
total cpu time spent 1 is 3.99 secs
|
|
total cpu time spent 3 is 3.99 secs
|
|
norm initial vector= 0.
|
|
-----------------------------------------
|
|
k-point number = 10
|
|
k-point coordinate, isk -0.333333 -0.333333 0.333333 1
|
|
Norm of the initial vector = 0.000000000 for state = 6
|
|
Number of iterations = 0 for state = 6
|
|
-----------------------------------------
|
|
total cpu time spent 4 is 3.99 secs
|
|
|
|
Starting k-point : 11
|
|
total cpu time spent up to now is 3.99 secs
|
|
total cpu time spent 1 is 3.99 secs
|
|
total cpu time spent 3 is 3.99 secs
|
|
norm initial vector= 0.
|
|
-----------------------------------------
|
|
k-point number = 11
|
|
k-point coordinate, isk -0.666667 0.000000 0.000000 1
|
|
Norm of the initial vector = 0.000000000 for state = 6
|
|
Number of iterations = 0 for state = 6
|
|
-----------------------------------------
|
|
total cpu time spent 4 is 3.99 secs
|
|
|
|
Starting k-point : 12
|
|
total cpu time spent up to now is 3.99 secs
|
|
total cpu time spent 1 is 3.99 secs
|
|
total cpu time spent 3 is 3.99 secs
|
|
norm initial vector= 0.
|
|
-----------------------------------------
|
|
k-point number = 12
|
|
k-point coordinate, isk -1.000000 0.333333 -0.333333 1
|
|
Norm of the initial vector = 0.000000000 for state = 6
|
|
Number of iterations = 0 for state = 6
|
|
-----------------------------------------
|
|
total cpu time spent 4 is 3.99 secs
|
|
|
|
Starting k-point : 13
|
|
total cpu time spent up to now is 3.99 secs
|
|
total cpu time spent 1 is 3.99 secs
|
|
total cpu time spent 3 is 3.99 secs
|
|
norm initial vector= 0.
|
|
-----------------------------------------
|
|
k-point number = 13
|
|
k-point coordinate, isk 0.000000 0.000000 0.666667 1
|
|
Norm of the initial vector = 0.000000000 for state = 6
|
|
Number of iterations = 0 for state = 6
|
|
-----------------------------------------
|
|
total cpu time spent 4 is 3.99 secs
|
|
|
|
Starting k-point : 14
|
|
total cpu time spent up to now is 3.99 secs
|
|
total cpu time spent 1 is 3.99 secs
|
|
total cpu time spent 3 is 3.99 secs
|
|
norm initial vector= 0.
|
|
-----------------------------------------
|
|
k-point number = 14
|
|
k-point coordinate, isk -0.333333 0.333333 0.333333 1
|
|
Norm of the initial vector = 0.000000000 for state = 6
|
|
Number of iterations = 0 for state = 6
|
|
-----------------------------------------
|
|
total cpu time spent 4 is 3.99 secs
|
|
|
|
Starting k-point : 15
|
|
total cpu time spent up to now is 3.99 secs
|
|
total cpu time spent 1 is 3.99 secs
|
|
total cpu time spent 3 is 3.99 secs
|
|
norm initial vector= 0.
|
|
-----------------------------------------
|
|
k-point number = 15
|
|
k-point coordinate, isk -0.666667 0.666667 0.000000 1
|
|
Norm of the initial vector = 0.000000000 for state = 6
|
|
Number of iterations = 0 for state = 6
|
|
-----------------------------------------
|
|
total cpu time spent 4 is 3.99 secs
|
|
|
|
Starting k-point : 16
|
|
total cpu time spent up to now is 3.99 secs
|
|
total cpu time spent 1 is 3.99 secs
|
|
total cpu time spent 3 is 3.99 secs
|
|
norm initial vector= 0.
|
|
-----------------------------------------
|
|
k-point number = 16
|
|
k-point coordinate, isk 0.333333 0.333333 1.000000 1
|
|
Norm of the initial vector = 0.000000000 for state = 6
|
|
Number of iterations = 0 for state = 6
|
|
-----------------------------------------
|
|
total cpu time spent 4 is 3.99 secs
|
|
|
|
Starting k-point : 17
|
|
total cpu time spent up to now is 3.99 secs
|
|
total cpu time spent 1 is 3.99 secs
|
|
total cpu time spent 3 is 3.99 secs
|
|
norm initial vector= 0.
|
|
-----------------------------------------
|
|
k-point number = 17
|
|
k-point coordinate, isk 0.000000 0.666667 0.666667 1
|
|
Norm of the initial vector = 0.000000000 for state = 6
|
|
Number of iterations = 0 for state = 6
|
|
-----------------------------------------
|
|
total cpu time spent 4 is 3.99 secs
|
|
|
|
Starting k-point : 18
|
|
total cpu time spent up to now is 3.99 secs
|
|
total cpu time spent 1 is 3.99 secs
|
|
total cpu time spent 3 is 3.99 secs
|
|
norm initial vector= 0.
|
|
-----------------------------------------
|
|
k-point number = 18
|
|
k-point coordinate, isk -0.333333 1.000000 0.333333 1
|
|
Norm of the initial vector = 0.000000000 for state = 6
|
|
Number of iterations = 0 for state = 6
|
|
-----------------------------------------
|
|
total cpu time spent 4 is 3.99 secs
|
|
|
|
Starting k-point : 19
|
|
total cpu time spent up to now is 3.99 secs
|
|
total cpu time spent 1 is 3.99 secs
|
|
total cpu time spent 3 is 3.99 secs
|
|
norm initial vector= 0.
|
|
-----------------------------------------
|
|
k-point number = 19
|
|
k-point coordinate, isk -0.666667 -0.666667 0.666667 1
|
|
Norm of the initial vector = 0.000000000 for state = 6
|
|
Number of iterations = 0 for state = 6
|
|
-----------------------------------------
|
|
total cpu time spent 4 is 3.99 secs
|
|
|
|
Starting k-point : 20
|
|
total cpu time spent up to now is 3.99 secs
|
|
total cpu time spent 1 is 3.99 secs
|
|
total cpu time spent 3 is 3.99 secs
|
|
norm initial vector= 0.
|
|
-----------------------------------------
|
|
k-point number = 20
|
|
k-point coordinate, isk -1.000000 -0.333333 0.333333 1
|
|
Norm of the initial vector = 0.000000000 for state = 6
|
|
Number of iterations = 0 for state = 6
|
|
-----------------------------------------
|
|
total cpu time spent 4 is 3.99 secs
|
|
|
|
Starting k-point : 21
|
|
total cpu time spent up to now is 3.99 secs
|
|
total cpu time spent 1 is 3.99 secs
|
|
total cpu time spent 3 is 3.99 secs
|
|
norm initial vector= 0.
|
|
-----------------------------------------
|
|
k-point number = 21
|
|
k-point coordinate, isk -1.333333 0.000000 0.000000 1
|
|
Norm of the initial vector = 0.000000000 for state = 6
|
|
Number of iterations = 0 for state = 6
|
|
-----------------------------------------
|
|
total cpu time spent 4 is 3.99 secs
|
|
|
|
Starting k-point : 22
|
|
total cpu time spent up to now is 3.99 secs
|
|
total cpu time spent 1 is 3.99 secs
|
|
total cpu time spent 3 is 3.99 secs
|
|
norm initial vector= 0.
|
|
-----------------------------------------
|
|
k-point number = 22
|
|
k-point coordinate, isk -0.333333 -0.333333 1.000000 1
|
|
Norm of the initial vector = 0.000000000 for state = 6
|
|
Number of iterations = 0 for state = 6
|
|
-----------------------------------------
|
|
total cpu time spent 4 is 3.99 secs
|
|
|
|
Starting k-point : 23
|
|
total cpu time spent up to now is 3.99 secs
|
|
total cpu time spent 1 is 3.99 secs
|
|
total cpu time spent 3 is 3.99 secs
|
|
norm initial vector= 0.
|
|
-----------------------------------------
|
|
k-point number = 23
|
|
k-point coordinate, isk -0.666667 0.000000 0.666667 1
|
|
Norm of the initial vector = 0.000000000 for state = 6
|
|
Number of iterations = 0 for state = 6
|
|
-----------------------------------------
|
|
total cpu time spent 4 is 4.00 secs
|
|
|
|
Starting k-point : 24
|
|
total cpu time spent up to now is 4.00 secs
|
|
total cpu time spent 1 is 4.00 secs
|
|
total cpu time spent 3 is 4.00 secs
|
|
norm initial vector= 0.
|
|
-----------------------------------------
|
|
k-point number = 24
|
|
k-point coordinate, isk -1.000000 0.333333 0.333333 1
|
|
Norm of the initial vector = 0.000000000 for state = 6
|
|
Number of iterations = 0 for state = 6
|
|
-----------------------------------------
|
|
total cpu time spent 4 is 4.00 secs
|
|
|
|
Starting k-point : 25
|
|
total cpu time spent up to now is 4.00 secs
|
|
total cpu time spent 1 is 4.00 secs
|
|
total cpu time spent 3 is 4.00 secs
|
|
norm initial vector= 0.
|
|
-----------------------------------------
|
|
k-point number = 25
|
|
k-point coordinate, isk 0.000000 0.000000 1.333333 1
|
|
Norm of the initial vector = 0.000000000 for state = 6
|
|
Number of iterations = 0 for state = 6
|
|
-----------------------------------------
|
|
total cpu time spent 4 is 4.00 secs
|
|
|
|
Starting k-point : 26
|
|
total cpu time spent up to now is 4.00 secs
|
|
total cpu time spent 1 is 4.00 secs
|
|
total cpu time spent 3 is 4.00 secs
|
|
norm initial vector= 0.
|
|
-----------------------------------------
|
|
k-point number = 26
|
|
k-point coordinate, isk -0.333333 0.333333 1.000000 1
|
|
Norm of the initial vector = 0.000000000 for state = 6
|
|
Number of iterations = 0 for state = 6
|
|
-----------------------------------------
|
|
total cpu time spent 4 is 4.00 secs
|
|
|
|
Starting k-point : 27
|
|
total cpu time spent up to now is 4.00 secs
|
|
total cpu time spent 1 is 4.00 secs
|
|
total cpu time spent 3 is 4.00 secs
|
|
norm initial vector= 0.
|
|
-----------------------------------------
|
|
k-point number = 27
|
|
k-point coordinate, isk -0.666667 0.666667 0.666667 1
|
|
Norm of the initial vector = 0.000000000 for state = 6
|
|
Number of iterations = 0 for state = 6
|
|
-----------------------------------------
|
|
total cpu time spent 4 is 4.00 secs
|
|
|
|
Results of STEP 1 successfully written in x_save_file
|
|
x_save_file name:
|
|
-> xanes.sav
|
|
x_save_file version: 2
|
|
|
|
... End STEP 1 ...
|
|
|
|
... Begin STEP 2 ...
|
|
|
|
The spectrum is calculated using the following parameters:
|
|
xe0 [eV]: 11.5335
|
|
the occupied states are cut
|
|
xemin [eV]: -10.00
|
|
xemax [eV]: 80.00
|
|
xnepoint: 1000
|
|
constant broadening parameter [eV]: 0.500
|
|
Core level energy [eV]: -952.3
|
|
(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 : 247.45s CPU 247.83s WALL ( 1 calls)
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-------------------------------------------------------------------------
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END JOB XSpectra
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-------------------------------------------------------------------------
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