mirror of https://gitlab.com/QEF/q-e.git
9587 lines
347 KiB
Plaintext
9587 lines
347 KiB
Plaintext
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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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#+# #+# #+# #+# #+#+# #+#+#
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### ### ######## ### ###
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Koopmans functional implementation based on DFPT; please cite this program as
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N.Colonna, R. De Gennaro, E. Linscott, and N. Marzari, JCTC 18, 5435 (2022)
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If you use the non-collinear mode (with/without spin-orbit coupling) please cite
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A. Marrazzo and N. Colonna, Phys. Rev. Research 6, 033085 (2024)
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=--------------------------------------------------------------------------------=
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Program KCW v.7.3.1 starts on 2Oct2024 at 10:53:26
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Git branch: SAWFinDEV
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Last git commit: 876a087ca20a62c5a97287dd40a506478924b648-dirty
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Last git commit date: Tue Oct 1 17:09:07 2024 +0200
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Last git commit subject: Wrong filename missing _g when reading in g space
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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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"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
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"P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);
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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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MPI processes distributed on 1 nodes
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14720 MiB available memory on the printing compute node when the environment starts
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KCW INPUT SUMMARY
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============================================
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CONTROL
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# title =KCW Silicon screen
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# out_dir =/home/gcistaro/cod
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# prefix = Si
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# calculation = screen
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# kcw_iverbosity = 2
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# kcw_at_ks = F
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# MP grid = 2 2 2
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# spin_component = 1
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# homo_only = F
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# read_unitary_matrix = T
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# check_ks = T
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# l_vcut = F
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# assume_isolated = none
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# io_sp = F
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# io_real_space = F
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# irr_bz = T
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# shift_centers = F
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WANNIER
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# seedname = Si
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# num_wann_occ = 4
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# num_wann_emp = 4
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# have_empty = T
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# has_disentangle = T
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# l_unique_manifold = F
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SCREEN
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# lrpa = F
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# tr2 = 0.1000E-17
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# niter = 33
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# nmix = 4
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# eps_inf = 0.1000E+01
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# check_spread = F
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============================================
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INFO: Reading pwscf data
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Reading xml data from directory:
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/home/gcistaro/codes/q-e-kcw/tempdir/Si.save/
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IMPORTANT: XC functional enforced from input :
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Exchange-correlation= PW
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( 1 4 0 0 0 0 0)
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Any further DFT definition will be discarded
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Please, verify this is what you really want
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G-vector sticks info
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--------------------
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sticks: dense smooth PW G-vecs: dense smooth PW
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Sum 295 295 91 3287 3287 609
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Using Slab Decomposition
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Reading collected, re-writing distributed wavefunctions
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INFO: Buffer for KS wfcs, OPENED
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INFO: Optimal Matrix READ
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INFO: total number of Wannier functions 8
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INFO: Unitary matrix, READ from file
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INFO: Buffer for WF rho, OPENED
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INFO: Coulomb q+G=0 treatment:
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INFO: Divergence none
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INFO: q-grid dimension 2 2 2
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INFO: cell volume 270.256360799503
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INFO: Gamma Extrapolation F
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INFO: extrapolation q->0 term not estimated
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INFO: Bare Coulomb q+G=0 0.00000E+00
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INFO: READING Wannier-orbital Densities ...
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==============================================================================
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iq = 1
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The Wannier density at q = 0.0000000 0.0000000 0.0000000 [Cart ]
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The Wannier density at q = 0.0000000 0.0000000 0.0000000 [Cryst]
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==============================================================================
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==============================================================================
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iq = 2
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The Wannier density at q = -0.5000000 0.5000000 -0.5000000 [Cart ]
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The Wannier density at q = 0.0000000 0.0000000 0.5000000 [Cryst]
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==============================================================================
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==============================================================================
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iq = 3
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The Wannier density at q = 0.5000000 0.5000000 0.5000000 [Cart ]
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The Wannier density at q = 0.0000000 0.5000000 0.0000000 [Cryst]
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==============================================================================
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==============================================================================
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iq = 4
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The Wannier density at q = 0.0000000 1.0000000 0.0000000 [Cart ]
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The Wannier density at q = 0.0000000 0.5000000 0.5000000 [Cryst]
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==============================================================================
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==============================================================================
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iq = 5
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The Wannier density at q = -0.5000000 -0.5000000 0.5000000 [Cart ]
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The Wannier density at q = 0.5000000 0.0000000 0.0000000 [Cryst]
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==============================================================================
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==============================================================================
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iq = 6
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The Wannier density at q = -1.0000000 0.0000000 0.0000000 [Cart ]
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The Wannier density at q = 0.5000000 0.0000000 0.5000000 [Cryst]
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==============================================================================
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==============================================================================
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iq = 7
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The Wannier density at q = 0.0000000 0.0000000 1.0000000 [Cart ]
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The Wannier density at q = 0.5000000 0.5000000 0.0000000 [Cryst]
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==============================================================================
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==============================================================================
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iq = 8
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The Wannier density at q = -0.5000000 0.5000000 0.5000000 [Cart ]
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The Wannier density at q = 0.5000000 0.5000000 0.5000000 [Cryst]
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==============================================================================
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INFO: total number of wannier to compute 8 from 1 to 8
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INFO: PREPARING THE KCW CALCULATION ... DONE
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INFO: LR CALCULATION ...
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INFO: nbnd REDIFINED 20 --> 7
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==============================================================================
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Calculation of q = 0.0000000 0.0000000 0.0000000 [Cart ]
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Calculation of q = 0.0000000 0.0000000 0.0000000 [Cryst]
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==============================================================================
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INFO: prepare_q DONE
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INFO: rhowan_q(r) RETRIEVED
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DEBUG: \int dr [rho - rho_PWSCF] = 0.325624E-12
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Start LR calculation for the wannier # 1 iq = 1 spin = 1
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SYM : number of symmetry for iwann = 1 : 6 (out of 48 )
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SYM : iwann= 1 iq = 1 weight = 0.12500000
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Subspace diagonalization in iterative solution of the eigenvalue problem:
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a serial algorithm will be used
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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 295 295 91 3287 3287 609
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Using Slab Decomposition
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Title:
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KCW Silicon screen
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bravais-lattice index = 2
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lattice parameter (alat) = 10.2631 a.u.
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unit-cell volume = 270.2564 (a.u.)^3
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number of atoms/cell = 2
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number of atomic types = 1
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number of electrons = 8.00 (up: 4.00, down: 4.00)
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number of Kohn-Sham states= 7
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kinetic-energy cutoff = 20.0000 Ry
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charge density cutoff = 80.0000 Ry
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Exchange-correlation= PW
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( 1 4 0 0 0 0 0)
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celldm(1)= 10.263102 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 Si read from file:
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/home/gcistaro/codes/q-e-kcw/pseudo/Si.upf
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MD5 check sum: 9e2d726316af3d4752eea8ab0afbb951
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Pseudo is Norm-conserving + core correction, Zval = 4.0
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Generated using ONCVPSP code by D. R. Hamann
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Using radial grid of 1510 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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atomic species valence mass pseudopotential
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Si 4.00 28.08500 Si( 1.00)
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Starting magnetic structure
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atomic species magnetization
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Si 0.000
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6 Sym. Ops. (no inversion) found
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Cartesian axes
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site n. atom positions (alat units)
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1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
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2 Si tau( 2) = ( -0.2500000 0.2500000 0.2500000 )
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number of k points= 4
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cart. coord. in units 2pi/alat
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k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.1250000
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k( 2) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.3750000
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k( 3) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.3750000
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k( 4) = ( 0.5000000 0.5000000 0.5000000), wk = 0.1250000
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Dense grid: 3287 G-vectors FFT dimensions: ( 24, 24, 24)
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Estimated max dynamical RAM per process > 3.31 MB
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The potential is recalculated from file :
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/home/gcistaro/codes/q-e-kcw/tempdir/kcw/q1/Si.save/charge-density
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Starting wfcs are 8 atomic wfcs
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Band Structure Calculation
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Davidson diagonalization with overlap
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ethr = 1.25E-10, avg # of iterations = 9.8
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total cpu time spent up to now is -1.0 secs
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End of band structure calculation
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------ SPIN UP ------------
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k = 0.0000 0.0000 0.0000 ( 411 PWs) bands (ev):
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-5.7058 6.3432 6.3432 6.3432 8.7374 8.7374 8.7374
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k = 0.5000-0.5000 0.5000 ( 410 PWs) bands (ev):
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-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
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k = 0.0000-1.0000 0.0000 ( 412 PWs) bands (ev):
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-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
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k = 0.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
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-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
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------ SPIN DOWN ----------
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k = 0.0000 0.0000 0.0000 ( 411 PWs) bands (ev):
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-5.7058 6.3432 6.3432 6.3432 8.7374 8.7374 8.7374
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k = 0.5000-0.5000 0.5000 ( 410 PWs) bands (ev):
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-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
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k = 0.0000-1.0000 0.0000 ( 412 PWs) bands (ev):
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-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
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k = 0.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
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-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
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highest occupied, lowest unoccupied level (ev): 6.3432 6.7657
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Writing all to output data dir /home/gcistaro/codes/q-e-kcw/tempdir/kcw/q1/Si.save/ :
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XML data file, pseudopotentials, collected wavefunctions
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INFO: NSCF calculation DONE
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iter # 1 total cpu time : 0.2 secs av.it.: 10.0
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thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.470E-08
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iter # 2 total cpu time : 0.3 secs av.it.: 9.6
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thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.103E-10
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iter # 3 total cpu time : 0.3 secs av.it.: 9.2
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thresh= 1.450E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.227E-12
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iter # 4 total cpu time : 0.4 secs av.it.: 9.2
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thresh= 1.492E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.371E-13
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iter # 5 total cpu time : 0.4 secs av.it.: 9.9
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thresh= 4.869E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.412E-15
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iter # 6 total cpu time : 0.4 secs av.it.: 9.6
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thresh= 3.758E-10 alpha_mix = 0.700 |ddv_scf|^2 = 5.421E-17
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iter # 7 total cpu time : 0.5 secs av.it.: 10.0
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thresh= 7.362E-11 alpha_mix = 0.700 |ddv_scf|^2 = 1.477E-18
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iter # 8 total cpu time : 0.5 secs av.it.: 10.9
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thresh= 1.215E-11 alpha_mix = 0.700 |ddv_scf|^2 = 1.430E-20
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iq = 1 iwann = 1 rPi_q = 0.00413912 -0.00000000 uPi_q = 0.01275977 0.00000000 SH_q = 0.01448078 -0.00000000
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Start LR calculation for the wannier # 2 iq = 1 spin = 1
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SYM : number of symmetry for iwann = 2 : 6 (out of 48 )
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SYM : iwann= 2 iq = 1 weight = 0.12500000
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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 295 295 91 3287 3287 609
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|
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Using Slab Decomposition
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|
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Title:
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KCW Silicon screen
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bravais-lattice index = 2
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lattice parameter (alat) = 10.2631 a.u.
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unit-cell volume = 270.2564 (a.u.)^3
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number of atoms/cell = 2
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number of atomic types = 1
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number of electrons = 8.00 (up: 4.00, down: 4.00)
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number of Kohn-Sham states= 7
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kinetic-energy cutoff = 20.0000 Ry
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charge density cutoff = 80.0000 Ry
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Exchange-correlation= PW
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( 1 4 0 0 0 0 0)
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celldm(1)= 10.263102 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 Si read from file:
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/home/gcistaro/codes/q-e-kcw/pseudo/Si.upf
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MD5 check sum: 9e2d726316af3d4752eea8ab0afbb951
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Pseudo is Norm-conserving + core correction, Zval = 4.0
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Generated using ONCVPSP code by D. R. Hamann
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|
Using radial grid of 1510 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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atomic species valence mass pseudopotential
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Si 4.00 28.08500 Si( 1.00)
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Starting magnetic structure
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atomic species magnetization
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Si 0.000
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6 Sym. Ops. (no inversion) found
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Cartesian axes
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site n. atom positions (alat units)
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1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
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2 Si tau( 2) = ( -0.2500000 0.2500000 0.2500000 )
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number of k points= 4
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cart. coord. in units 2pi/alat
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k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.1250000
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k( 2) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.1250000
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k( 3) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.3750000
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k( 4) = ( -0.5000000 -0.5000000 0.5000000), wk = 0.3750000
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Dense grid: 3287 G-vectors FFT dimensions: ( 24, 24, 24)
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Estimated max dynamical RAM per process > 3.31 MB
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The potential is recalculated from file :
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/home/gcistaro/codes/q-e-kcw/tempdir/kcw/q1/Si.save/charge-density
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|
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Starting wfcs are 8 atomic wfcs
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Band Structure Calculation
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Davidson diagonalization with overlap
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ethr = 1.25E-10, avg # of iterations = 9.8
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total cpu time spent up to now is -1.0 secs
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End of band structure calculation
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------ SPIN UP ------------
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k = 0.0000 0.0000 0.0000 ( 411 PWs) bands (ev):
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-5.7058 6.3432 6.3432 6.3432 8.7374 8.7374 8.7374
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k = 0.5000-0.5000 0.5000 ( 410 PWs) bands (ev):
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-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
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k = 0.0000-1.0000 0.0000 ( 412 PWs) bands (ev):
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-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
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k =-0.5000-0.5000 0.5000 ( 410 PWs) bands (ev):
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-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
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------ SPIN DOWN ----------
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k = 0.0000 0.0000 0.0000 ( 411 PWs) bands (ev):
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-5.7058 6.3432 6.3432 6.3432 8.7374 8.7374 8.7374
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|
|
k = 0.5000-0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 0.0000-1.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k =-0.5000-0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
highest occupied, lowest unoccupied level (ev): 6.3432 6.7657
|
|
|
|
Writing all to output data dir /home/gcistaro/codes/q-e-kcw/tempdir/kcw/q1/Si.save/ :
|
|
XML data file, pseudopotentials, collected wavefunctions
|
|
|
|
INFO: NSCF calculation DONE
|
|
|
|
|
|
iter # 1 total cpu time : 0.7 secs av.it.: 10.0
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.470E-08
|
|
|
|
iter # 2 total cpu time : 0.7 secs av.it.: 9.6
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.103E-10
|
|
|
|
iter # 3 total cpu time : 0.7 secs av.it.: 9.2
|
|
thresh= 1.450E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.227E-12
|
|
|
|
iter # 4 total cpu time : 0.8 secs av.it.: 9.2
|
|
thresh= 1.492E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.371E-13
|
|
|
|
iter # 5 total cpu time : 0.8 secs av.it.: 10.0
|
|
thresh= 4.869E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.412E-15
|
|
|
|
iter # 6 total cpu time : 0.9 secs av.it.: 9.8
|
|
thresh= 3.758E-10 alpha_mix = 0.700 |ddv_scf|^2 = 5.420E-17
|
|
|
|
iter # 7 total cpu time : 0.9 secs av.it.: 10.2
|
|
thresh= 7.362E-11 alpha_mix = 0.700 |ddv_scf|^2 = 1.477E-18
|
|
|
|
iter # 8 total cpu time : 1.0 secs av.it.: 11.0
|
|
thresh= 1.215E-11 alpha_mix = 0.700 |ddv_scf|^2 = 1.433E-20
|
|
|
|
iq = 1 iwann = 2 rPi_q = 0.00413912 -0.00000000 uPi_q = 0.01275977 -0.00000000 SH_q = 0.01448078 0.00000000
|
|
|
|
Start LR calculation for the wannier # 3 iq = 1 spin = 1
|
|
|
|
SYM : number of symmetry for iwann = 3 : 6 (out of 48 )
|
|
SYM : iwann= 3 iq = 1 weight = 0.12500000
|
|
|
|
G-vector sticks info
|
|
--------------------
|
|
sticks: dense smooth PW G-vecs: dense smooth PW
|
|
Sum 295 295 91 3287 3287 609
|
|
|
|
Using Slab Decomposition
|
|
|
|
|
|
Title:
|
|
KCW Silicon screen
|
|
|
|
|
|
bravais-lattice index = 2
|
|
lattice parameter (alat) = 10.2631 a.u.
|
|
unit-cell volume = 270.2564 (a.u.)^3
|
|
number of atoms/cell = 2
|
|
number of atomic types = 1
|
|
number of electrons = 8.00 (up: 4.00, down: 4.00)
|
|
number of Kohn-Sham states= 7
|
|
kinetic-energy cutoff = 20.0000 Ry
|
|
charge density cutoff = 80.0000 Ry
|
|
Exchange-correlation= PW
|
|
( 1 4 0 0 0 0 0)
|
|
|
|
celldm(1)= 10.263102 celldm(2)= 0.000000 celldm(3)= 0.000000
|
|
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
|
|
|
|
crystal axes: (cart. coord. in units of alat)
|
|
a(1) = ( -0.500000 0.000000 0.500000 )
|
|
a(2) = ( 0.000000 0.500000 0.500000 )
|
|
a(3) = ( -0.500000 0.500000 0.000000 )
|
|
|
|
reciprocal axes: (cart. coord. in units 2 pi/alat)
|
|
b(1) = ( -1.000000 -1.000000 1.000000 )
|
|
b(2) = ( 1.000000 1.000000 1.000000 )
|
|
b(3) = ( -1.000000 1.000000 -1.000000 )
|
|
|
|
|
|
PseudoPot. # 1 for Si read from file:
|
|
/home/gcistaro/codes/q-e-kcw/pseudo/Si.upf
|
|
MD5 check sum: 9e2d726316af3d4752eea8ab0afbb951
|
|
Pseudo is Norm-conserving + core correction, Zval = 4.0
|
|
Generated using ONCVPSP code by D. R. Hamann
|
|
Using radial grid of 1510 points, 6 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 0
|
|
l(3) = 1
|
|
l(4) = 1
|
|
l(5) = 2
|
|
l(6) = 2
|
|
|
|
atomic species valence mass pseudopotential
|
|
Si 4.00 28.08500 Si( 1.00)
|
|
|
|
Starting magnetic structure
|
|
atomic species magnetization
|
|
Si 0.000
|
|
|
|
6 Sym. Ops. (no inversion) found
|
|
|
|
|
|
|
|
Cartesian axes
|
|
|
|
site n. atom positions (alat units)
|
|
1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
|
|
2 Si tau( 2) = ( -0.2500000 0.2500000 0.2500000 )
|
|
|
|
number of k points= 4
|
|
cart. coord. in units 2pi/alat
|
|
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.1250000
|
|
k( 2) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.3750000
|
|
k( 3) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.3750000
|
|
k( 4) = ( -0.5000000 -0.5000000 0.5000000), wk = 0.1250000
|
|
|
|
Dense grid: 3287 G-vectors FFT dimensions: ( 24, 24, 24)
|
|
|
|
Estimated max dynamical RAM per process > 3.31 MB
|
|
|
|
The potential is recalculated from file :
|
|
/home/gcistaro/codes/q-e-kcw/tempdir/kcw/q1/Si.save/charge-density
|
|
|
|
Starting wfcs are 8 atomic wfcs
|
|
|
|
Band Structure Calculation
|
|
Davidson diagonalization with overlap
|
|
|
|
ethr = 1.25E-10, avg # of iterations = 9.8
|
|
|
|
total cpu time spent up to now is -1.0 secs
|
|
|
|
End of band structure calculation
|
|
|
|
------ SPIN UP ------------
|
|
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 411 PWs) bands (ev):
|
|
|
|
-5.7058 6.3432 6.3432 6.3432 8.7374 8.7374 8.7374
|
|
|
|
k = 0.5000-0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 0.0000-1.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k =-0.5000-0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
------ SPIN DOWN ----------
|
|
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 411 PWs) bands (ev):
|
|
|
|
-5.7058 6.3432 6.3432 6.3432 8.7374 8.7374 8.7374
|
|
|
|
k = 0.5000-0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 0.0000-1.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k =-0.5000-0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
highest occupied, lowest unoccupied level (ev): 6.3432 6.7657
|
|
|
|
Writing all to output data dir /home/gcistaro/codes/q-e-kcw/tempdir/kcw/q1/Si.save/ :
|
|
XML data file, pseudopotentials, collected wavefunctions
|
|
|
|
INFO: NSCF calculation DONE
|
|
|
|
|
|
iter # 1 total cpu time : 1.1 secs av.it.: 10.0
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.470E-08
|
|
|
|
iter # 2 total cpu time : 1.1 secs av.it.: 9.6
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.103E-10
|
|
|
|
iter # 3 total cpu time : 1.2 secs av.it.: 9.4
|
|
thresh= 1.450E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.227E-12
|
|
|
|
iter # 4 total cpu time : 1.2 secs av.it.: 9.4
|
|
thresh= 1.492E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.371E-13
|
|
|
|
iter # 5 total cpu time : 1.3 secs av.it.: 10.0
|
|
thresh= 4.869E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.412E-15
|
|
|
|
iter # 6 total cpu time : 1.3 secs av.it.: 9.6
|
|
thresh= 3.758E-10 alpha_mix = 0.700 |ddv_scf|^2 = 5.421E-17
|
|
|
|
iter # 7 total cpu time : 1.3 secs av.it.: 10.1
|
|
thresh= 7.362E-11 alpha_mix = 0.700 |ddv_scf|^2 = 1.477E-18
|
|
|
|
iter # 8 total cpu time : 1.4 secs av.it.: 11.0
|
|
thresh= 1.215E-11 alpha_mix = 0.700 |ddv_scf|^2 = 1.431E-20
|
|
|
|
iq = 1 iwann = 3 rPi_q = 0.00413912 -0.00000000 uPi_q = 0.01275977 -0.00000000 SH_q = 0.01448078 0.00000000
|
|
|
|
Start LR calculation for the wannier # 4 iq = 1 spin = 1
|
|
|
|
SYM : number of symmetry for iwann = 4 : 12 (out of 48 )
|
|
SYM : iwann= 4 iq = 1 weight = 0.12500000
|
|
|
|
G-vector sticks info
|
|
--------------------
|
|
sticks: dense smooth PW G-vecs: dense smooth PW
|
|
Sum 295 295 91 3287 3287 609
|
|
|
|
Using Slab Decomposition
|
|
|
|
|
|
Title:
|
|
KCW Silicon screen
|
|
|
|
|
|
bravais-lattice index = 2
|
|
lattice parameter (alat) = 10.2631 a.u.
|
|
unit-cell volume = 270.2564 (a.u.)^3
|
|
number of atoms/cell = 2
|
|
number of atomic types = 1
|
|
number of electrons = 8.00 (up: 4.00, down: 4.00)
|
|
number of Kohn-Sham states= 7
|
|
kinetic-energy cutoff = 20.0000 Ry
|
|
charge density cutoff = 80.0000 Ry
|
|
Exchange-correlation= PW
|
|
( 1 4 0 0 0 0 0)
|
|
|
|
celldm(1)= 10.263102 celldm(2)= 0.000000 celldm(3)= 0.000000
|
|
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
|
|
|
|
crystal axes: (cart. coord. in units of alat)
|
|
a(1) = ( -0.500000 0.000000 0.500000 )
|
|
a(2) = ( 0.000000 0.500000 0.500000 )
|
|
a(3) = ( -0.500000 0.500000 0.000000 )
|
|
|
|
reciprocal axes: (cart. coord. in units 2 pi/alat)
|
|
b(1) = ( -1.000000 -1.000000 1.000000 )
|
|
b(2) = ( 1.000000 1.000000 1.000000 )
|
|
b(3) = ( -1.000000 1.000000 -1.000000 )
|
|
|
|
|
|
PseudoPot. # 1 for Si read from file:
|
|
/home/gcistaro/codes/q-e-kcw/pseudo/Si.upf
|
|
MD5 check sum: 9e2d726316af3d4752eea8ab0afbb951
|
|
Pseudo is Norm-conserving + core correction, Zval = 4.0
|
|
Generated using ONCVPSP code by D. R. Hamann
|
|
Using radial grid of 1510 points, 6 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 0
|
|
l(3) = 1
|
|
l(4) = 1
|
|
l(5) = 2
|
|
l(6) = 2
|
|
|
|
atomic species valence mass pseudopotential
|
|
Si 4.00 28.08500 Si( 1.00)
|
|
|
|
Starting magnetic structure
|
|
atomic species magnetization
|
|
Si 0.000
|
|
|
|
12 Sym. Ops. (no inversion) found
|
|
|
|
|
|
|
|
Cartesian axes
|
|
|
|
site n. atom positions (alat units)
|
|
1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
|
|
2 Si tau( 2) = ( -0.2500000 0.2500000 0.2500000 )
|
|
|
|
number of k points= 4
|
|
cart. coord. in units 2pi/alat
|
|
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.1250000
|
|
k( 2) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.3750000
|
|
k( 3) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.3750000
|
|
k( 4) = ( -0.5000000 0.5000000 0.5000000), wk = 0.1250000
|
|
|
|
Dense grid: 3287 G-vectors FFT dimensions: ( 24, 24, 24)
|
|
|
|
Estimated max dynamical RAM per process > 3.31 MB
|
|
|
|
The potential is recalculated from file :
|
|
/home/gcistaro/codes/q-e-kcw/tempdir/kcw/q1/Si.save/charge-density
|
|
|
|
Starting wfcs are 8 atomic wfcs
|
|
|
|
Band Structure Calculation
|
|
Davidson diagonalization with overlap
|
|
|
|
ethr = 1.25E-10, avg # of iterations = 9.8
|
|
|
|
total cpu time spent up to now is -1.0 secs
|
|
|
|
End of band structure calculation
|
|
|
|
------ SPIN UP ------------
|
|
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 411 PWs) bands (ev):
|
|
|
|
-5.7058 6.3432 6.3432 6.3432 8.7374 8.7374 8.7374
|
|
|
|
k = 0.5000-0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 0.0000-1.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k =-0.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
------ SPIN DOWN ----------
|
|
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 411 PWs) bands (ev):
|
|
|
|
-5.7058 6.3432 6.3432 6.3432 8.7374 8.7374 8.7374
|
|
|
|
k = 0.5000-0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 0.0000-1.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k =-0.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
highest occupied, lowest unoccupied level (ev): 6.3432 6.7657
|
|
|
|
Writing all to output data dir /home/gcistaro/codes/q-e-kcw/tempdir/kcw/q1/Si.save/ :
|
|
XML data file, pseudopotentials, collected wavefunctions
|
|
|
|
INFO: NSCF calculation DONE
|
|
|
|
|
|
iter # 1 total cpu time : 1.5 secs av.it.: 10.0
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.470E-08
|
|
|
|
iter # 2 total cpu time : 1.6 secs av.it.: 9.5
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.103E-10
|
|
|
|
iter # 3 total cpu time : 1.6 secs av.it.: 9.4
|
|
thresh= 1.450E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.227E-12
|
|
|
|
iter # 4 total cpu time : 1.7 secs av.it.: 9.4
|
|
thresh= 1.492E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.371E-13
|
|
|
|
iter # 5 total cpu time : 1.7 secs av.it.: 9.9
|
|
thresh= 4.869E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.412E-15
|
|
|
|
iter # 6 total cpu time : 1.8 secs av.it.: 9.6
|
|
thresh= 3.758E-10 alpha_mix = 0.700 |ddv_scf|^2 = 5.421E-17
|
|
|
|
iter # 7 total cpu time : 1.8 secs av.it.: 9.4
|
|
thresh= 7.362E-11 alpha_mix = 0.700 |ddv_scf|^2 = 1.477E-18
|
|
|
|
iter # 8 total cpu time : 1.8 secs av.it.: 9.6
|
|
thresh= 1.215E-11 alpha_mix = 0.700 |ddv_scf|^2 = 1.429E-20
|
|
|
|
iq = 1 iwann = 4 rPi_q = 0.00413912 -0.00000000 uPi_q = 0.01275977 0.00000000 SH_q = 0.01448077 0.00000000
|
|
|
|
Start LR calculation for the wannier # 5 iq = 1 spin = 1
|
|
|
|
SYM : number of symmetry for iwann = 5 : 2 (out of 48 )
|
|
SYM : iwann= 5 iq = 1 weight = 0.12500000
|
|
|
|
G-vector sticks info
|
|
--------------------
|
|
sticks: dense smooth PW G-vecs: dense smooth PW
|
|
Sum 295 295 91 3287 3287 609
|
|
|
|
Using Slab Decomposition
|
|
|
|
|
|
Title:
|
|
KCW Silicon screen
|
|
|
|
|
|
bravais-lattice index = 2
|
|
lattice parameter (alat) = 10.2631 a.u.
|
|
unit-cell volume = 270.2564 (a.u.)^3
|
|
number of atoms/cell = 2
|
|
number of atomic types = 1
|
|
number of electrons = 8.00 (up: 4.00, down: 4.00)
|
|
number of Kohn-Sham states= 7
|
|
kinetic-energy cutoff = 20.0000 Ry
|
|
charge density cutoff = 80.0000 Ry
|
|
Exchange-correlation= PW
|
|
( 1 4 0 0 0 0 0)
|
|
|
|
celldm(1)= 10.263102 celldm(2)= 0.000000 celldm(3)= 0.000000
|
|
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
|
|
|
|
crystal axes: (cart. coord. in units of alat)
|
|
a(1) = ( -0.500000 0.000000 0.500000 )
|
|
a(2) = ( 0.000000 0.500000 0.500000 )
|
|
a(3) = ( -0.500000 0.500000 0.000000 )
|
|
|
|
reciprocal axes: (cart. coord. in units 2 pi/alat)
|
|
b(1) = ( -1.000000 -1.000000 1.000000 )
|
|
b(2) = ( 1.000000 1.000000 1.000000 )
|
|
b(3) = ( -1.000000 1.000000 -1.000000 )
|
|
|
|
|
|
PseudoPot. # 1 for Si read from file:
|
|
/home/gcistaro/codes/q-e-kcw/pseudo/Si.upf
|
|
MD5 check sum: 9e2d726316af3d4752eea8ab0afbb951
|
|
Pseudo is Norm-conserving + core correction, Zval = 4.0
|
|
Generated using ONCVPSP code by D. R. Hamann
|
|
Using radial grid of 1510 points, 6 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 0
|
|
l(3) = 1
|
|
l(4) = 1
|
|
l(5) = 2
|
|
l(6) = 2
|
|
|
|
atomic species valence mass pseudopotential
|
|
Si 4.00 28.08500 Si( 1.00)
|
|
|
|
Starting magnetic structure
|
|
atomic species magnetization
|
|
Si 0.000
|
|
|
|
2 Sym. Ops. (no inversion) found
|
|
|
|
|
|
|
|
Cartesian axes
|
|
|
|
site n. atom positions (alat units)
|
|
1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
|
|
2 Si tau( 2) = ( -0.2500000 0.2500000 0.2500000 )
|
|
|
|
number of k points= 6
|
|
cart. coord. in units 2pi/alat
|
|
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.1250000
|
|
k( 2) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.2500000
|
|
k( 3) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.2500000
|
|
k( 4) = ( 0.5000000 0.5000000 0.5000000), wk = 0.1250000
|
|
k( 5) = ( -0.5000000 0.5000000 0.5000000), wk = 0.1250000
|
|
k( 6) = ( 1.0000000 0.0000000 0.0000000), wk = 0.1250000
|
|
|
|
Dense grid: 3287 G-vectors FFT dimensions: ( 24, 24, 24)
|
|
|
|
Estimated max dynamical RAM per process > 3.31 MB
|
|
|
|
The potential is recalculated from file :
|
|
/home/gcistaro/codes/q-e-kcw/tempdir/kcw/q1/Si.save/charge-density
|
|
|
|
Starting wfcs are 8 atomic wfcs
|
|
|
|
Band Structure Calculation
|
|
Davidson diagonalization with overlap
|
|
|
|
ethr = 1.25E-10, avg # of iterations = 10.0
|
|
|
|
total cpu time spent up to now is -1.0 secs
|
|
|
|
End of band structure calculation
|
|
|
|
------ SPIN UP ------------
|
|
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 411 PWs) bands (ev):
|
|
|
|
-5.7058 6.3432 6.3432 6.3432 8.7374 8.7374 8.7374
|
|
|
|
k = 0.5000-0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 0.0000-1.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k = 0.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k =-0.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 1.0000 0.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
------ SPIN DOWN ----------
|
|
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 411 PWs) bands (ev):
|
|
|
|
-5.7058 6.3432 6.3432 6.3432 8.7374 8.7374 8.7374
|
|
|
|
k = 0.5000-0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 0.0000-1.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k = 0.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k =-0.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 1.0000 0.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
highest occupied, lowest unoccupied level (ev): 6.3432 6.7657
|
|
|
|
Writing all to output data dir /home/gcistaro/codes/q-e-kcw/tempdir/kcw/q1/Si.save/ :
|
|
XML data file, pseudopotentials, collected wavefunctions
|
|
|
|
INFO: NSCF calculation DONE
|
|
|
|
|
|
iter # 1 total cpu time : 2.0 secs av.it.: 9.2
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.654E-09
|
|
|
|
iter # 2 total cpu time : 2.1 secs av.it.: 9.2
|
|
thresh= 4.067E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.136E-11
|
|
|
|
iter # 3 total cpu time : 2.1 secs av.it.: 9.9
|
|
thresh= 3.371E-08 alpha_mix = 0.700 |ddv_scf|^2 = 9.298E-13
|
|
|
|
iter # 4 total cpu time : 2.2 secs av.it.: 10.9
|
|
thresh= 9.642E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.088E-14
|
|
|
|
iter # 5 total cpu time : 2.3 secs av.it.: 11.4
|
|
thresh= 1.043E-09 alpha_mix = 0.700 |ddv_scf|^2 = 4.646E-16
|
|
|
|
iter # 6 total cpu time : 2.3 secs av.it.: 11.7
|
|
thresh= 2.155E-10 alpha_mix = 0.700 |ddv_scf|^2 = 1.949E-17
|
|
|
|
iter # 7 total cpu time : 2.4 secs av.it.: 11.9
|
|
thresh= 4.414E-11 alpha_mix = 0.700 |ddv_scf|^2 = 2.904E-18
|
|
|
|
iter # 8 total cpu time : 2.5 secs av.it.: 11.3
|
|
thresh= 1.704E-11 alpha_mix = 0.700 |ddv_scf|^2 = 1.687E-19
|
|
|
|
iq = 1 iwann = 5 rPi_q = -0.00629527 0.00000000 uPi_q = -0.00510231 0.00000000 SH_q = 0.00204034 -0.00000000
|
|
|
|
Start LR calculation for the wannier # 6 iq = 1 spin = 1
|
|
|
|
SYM : number of symmetry for iwann = 6 : 12 (out of 48 )
|
|
SYM : iwann= 6 iq = 1 weight = 0.12500000
|
|
|
|
G-vector sticks info
|
|
--------------------
|
|
sticks: dense smooth PW G-vecs: dense smooth PW
|
|
Sum 295 295 91 3287 3287 609
|
|
|
|
Using Slab Decomposition
|
|
|
|
|
|
Title:
|
|
KCW Silicon screen
|
|
|
|
|
|
bravais-lattice index = 2
|
|
lattice parameter (alat) = 10.2631 a.u.
|
|
unit-cell volume = 270.2564 (a.u.)^3
|
|
number of atoms/cell = 2
|
|
number of atomic types = 1
|
|
number of electrons = 8.00 (up: 4.00, down: 4.00)
|
|
number of Kohn-Sham states= 7
|
|
kinetic-energy cutoff = 20.0000 Ry
|
|
charge density cutoff = 80.0000 Ry
|
|
Exchange-correlation= PW
|
|
( 1 4 0 0 0 0 0)
|
|
|
|
celldm(1)= 10.263102 celldm(2)= 0.000000 celldm(3)= 0.000000
|
|
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
|
|
|
|
crystal axes: (cart. coord. in units of alat)
|
|
a(1) = ( -0.500000 0.000000 0.500000 )
|
|
a(2) = ( 0.000000 0.500000 0.500000 )
|
|
a(3) = ( -0.500000 0.500000 0.000000 )
|
|
|
|
reciprocal axes: (cart. coord. in units 2 pi/alat)
|
|
b(1) = ( -1.000000 -1.000000 1.000000 )
|
|
b(2) = ( 1.000000 1.000000 1.000000 )
|
|
b(3) = ( -1.000000 1.000000 -1.000000 )
|
|
|
|
|
|
PseudoPot. # 1 for Si read from file:
|
|
/home/gcistaro/codes/q-e-kcw/pseudo/Si.upf
|
|
MD5 check sum: 9e2d726316af3d4752eea8ab0afbb951
|
|
Pseudo is Norm-conserving + core correction, Zval = 4.0
|
|
Generated using ONCVPSP code by D. R. Hamann
|
|
Using radial grid of 1510 points, 6 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 0
|
|
l(3) = 1
|
|
l(4) = 1
|
|
l(5) = 2
|
|
l(6) = 2
|
|
|
|
atomic species valence mass pseudopotential
|
|
Si 4.00 28.08500 Si( 1.00)
|
|
|
|
Starting magnetic structure
|
|
atomic species magnetization
|
|
Si 0.000
|
|
|
|
12 Sym. Ops. (no inversion) found
|
|
|
|
|
|
|
|
Cartesian axes
|
|
|
|
site n. atom positions (alat units)
|
|
1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
|
|
2 Si tau( 2) = ( -0.2500000 0.2500000 0.2500000 )
|
|
|
|
number of k points= 4
|
|
cart. coord. in units 2pi/alat
|
|
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.1250000
|
|
k( 2) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.3750000
|
|
k( 3) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.3750000
|
|
k( 4) = ( -0.5000000 0.5000000 0.5000000), wk = 0.1250000
|
|
|
|
Dense grid: 3287 G-vectors FFT dimensions: ( 24, 24, 24)
|
|
|
|
Estimated max dynamical RAM per process > 3.31 MB
|
|
|
|
The potential is recalculated from file :
|
|
/home/gcistaro/codes/q-e-kcw/tempdir/kcw/q1/Si.save/charge-density
|
|
|
|
Starting wfcs are 8 atomic wfcs
|
|
|
|
Band Structure Calculation
|
|
Davidson diagonalization with overlap
|
|
|
|
ethr = 1.25E-10, avg # of iterations = 9.8
|
|
|
|
total cpu time spent up to now is -1.0 secs
|
|
|
|
End of band structure calculation
|
|
|
|
------ SPIN UP ------------
|
|
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 411 PWs) bands (ev):
|
|
|
|
-5.7058 6.3432 6.3432 6.3432 8.7374 8.7374 8.7374
|
|
|
|
k = 0.5000-0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 0.0000-1.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k =-0.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
------ SPIN DOWN ----------
|
|
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 411 PWs) bands (ev):
|
|
|
|
-5.7058 6.3432 6.3432 6.3432 8.7374 8.7374 8.7374
|
|
|
|
k = 0.5000-0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 0.0000-1.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k =-0.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
highest occupied, lowest unoccupied level (ev): 6.3432 6.7657
|
|
|
|
Writing all to output data dir /home/gcistaro/codes/q-e-kcw/tempdir/kcw/q1/Si.save/ :
|
|
XML data file, pseudopotentials, collected wavefunctions
|
|
|
|
INFO: NSCF calculation DONE
|
|
|
|
|
|
iter # 1 total cpu time : 2.6 secs av.it.: 9.1
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.654E-09
|
|
|
|
iter # 2 total cpu time : 2.6 secs av.it.: 8.9
|
|
thresh= 4.067E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.136E-11
|
|
|
|
iter # 3 total cpu time : 2.7 secs av.it.: 9.2
|
|
thresh= 3.371E-08 alpha_mix = 0.700 |ddv_scf|^2 = 9.298E-13
|
|
|
|
iter # 4 total cpu time : 2.7 secs av.it.: 9.6
|
|
thresh= 9.642E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.087E-14
|
|
|
|
iter # 5 total cpu time : 2.8 secs av.it.: 10.0
|
|
thresh= 1.043E-09 alpha_mix = 0.700 |ddv_scf|^2 = 4.603E-16
|
|
|
|
iter # 6 total cpu time : 2.8 secs av.it.: 9.8
|
|
thresh= 2.146E-10 alpha_mix = 0.700 |ddv_scf|^2 = 1.614E-17
|
|
|
|
iter # 7 total cpu time : 2.9 secs av.it.: 9.9
|
|
thresh= 4.017E-11 alpha_mix = 0.700 |ddv_scf|^2 = 4.232E-19
|
|
|
|
iq = 1 iwann = 6 rPi_q = -0.00629526 -0.00000000 uPi_q = -0.00510230 0.00000000 SH_q = 0.00204035 0.00000000
|
|
|
|
Start LR calculation for the wannier # 7 iq = 1 spin = 1
|
|
|
|
SYM : number of symmetry for iwann = 7 : 2 (out of 48 )
|
|
SYM : iwann= 7 iq = 1 weight = 0.12500000
|
|
|
|
G-vector sticks info
|
|
--------------------
|
|
sticks: dense smooth PW G-vecs: dense smooth PW
|
|
Sum 295 295 91 3287 3287 609
|
|
|
|
Using Slab Decomposition
|
|
|
|
|
|
Title:
|
|
KCW Silicon screen
|
|
|
|
|
|
bravais-lattice index = 2
|
|
lattice parameter (alat) = 10.2631 a.u.
|
|
unit-cell volume = 270.2564 (a.u.)^3
|
|
number of atoms/cell = 2
|
|
number of atomic types = 1
|
|
number of electrons = 8.00 (up: 4.00, down: 4.00)
|
|
number of Kohn-Sham states= 7
|
|
kinetic-energy cutoff = 20.0000 Ry
|
|
charge density cutoff = 80.0000 Ry
|
|
Exchange-correlation= PW
|
|
( 1 4 0 0 0 0 0)
|
|
|
|
celldm(1)= 10.263102 celldm(2)= 0.000000 celldm(3)= 0.000000
|
|
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
|
|
|
|
crystal axes: (cart. coord. in units of alat)
|
|
a(1) = ( -0.500000 0.000000 0.500000 )
|
|
a(2) = ( 0.000000 0.500000 0.500000 )
|
|
a(3) = ( -0.500000 0.500000 0.000000 )
|
|
|
|
reciprocal axes: (cart. coord. in units 2 pi/alat)
|
|
b(1) = ( -1.000000 -1.000000 1.000000 )
|
|
b(2) = ( 1.000000 1.000000 1.000000 )
|
|
b(3) = ( -1.000000 1.000000 -1.000000 )
|
|
|
|
|
|
PseudoPot. # 1 for Si read from file:
|
|
/home/gcistaro/codes/q-e-kcw/pseudo/Si.upf
|
|
MD5 check sum: 9e2d726316af3d4752eea8ab0afbb951
|
|
Pseudo is Norm-conserving + core correction, Zval = 4.0
|
|
Generated using ONCVPSP code by D. R. Hamann
|
|
Using radial grid of 1510 points, 6 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 0
|
|
l(3) = 1
|
|
l(4) = 1
|
|
l(5) = 2
|
|
l(6) = 2
|
|
|
|
atomic species valence mass pseudopotential
|
|
Si 4.00 28.08500 Si( 1.00)
|
|
|
|
Starting magnetic structure
|
|
atomic species magnetization
|
|
Si 0.000
|
|
|
|
2 Sym. Ops. (no inversion) found
|
|
|
|
|
|
|
|
Cartesian axes
|
|
|
|
site n. atom positions (alat units)
|
|
1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
|
|
2 Si tau( 2) = ( -0.2500000 0.2500000 0.2500000 )
|
|
|
|
number of k points= 6
|
|
cart. coord. in units 2pi/alat
|
|
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.1250000
|
|
k( 2) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.1250000
|
|
k( 3) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.2500000
|
|
k( 4) = ( 0.5000000 0.5000000 0.5000000), wk = 0.2500000
|
|
k( 5) = ( -0.5000000 0.5000000 0.5000000), wk = 0.1250000
|
|
k( 6) = ( 0.0000000 0.0000000 1.0000000), wk = 0.1250000
|
|
|
|
Dense grid: 3287 G-vectors FFT dimensions: ( 24, 24, 24)
|
|
|
|
Estimated max dynamical RAM per process > 3.31 MB
|
|
|
|
The potential is recalculated from file :
|
|
/home/gcistaro/codes/q-e-kcw/tempdir/kcw/q1/Si.save/charge-density
|
|
|
|
Starting wfcs are 8 atomic wfcs
|
|
|
|
Band Structure Calculation
|
|
Davidson diagonalization with overlap
|
|
|
|
ethr = 1.25E-10, avg # of iterations = 10.0
|
|
|
|
total cpu time spent up to now is -1.0 secs
|
|
|
|
End of band structure calculation
|
|
|
|
------ SPIN UP ------------
|
|
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 411 PWs) bands (ev):
|
|
|
|
-5.7058 6.3432 6.3432 6.3432 8.7374 8.7374 8.7374
|
|
|
|
k = 0.5000-0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 0.0000-1.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k = 0.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k =-0.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 0.0000 0.0000 1.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
------ SPIN DOWN ----------
|
|
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 411 PWs) bands (ev):
|
|
|
|
-5.7058 6.3432 6.3432 6.3432 8.7374 8.7374 8.7374
|
|
|
|
k = 0.5000-0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 0.0000-1.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k = 0.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k =-0.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 0.0000 0.0000 1.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
highest occupied, lowest unoccupied level (ev): 6.3432 6.7657
|
|
|
|
Writing all to output data dir /home/gcistaro/codes/q-e-kcw/tempdir/kcw/q1/Si.save/ :
|
|
XML data file, pseudopotentials, collected wavefunctions
|
|
|
|
INFO: NSCF calculation DONE
|
|
|
|
|
|
iter # 1 total cpu time : 3.0 secs av.it.: 9.3
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.654E-09
|
|
|
|
iter # 2 total cpu time : 3.1 secs av.it.: 9.2
|
|
thresh= 4.067E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.136E-11
|
|
|
|
iter # 3 total cpu time : 3.1 secs av.it.: 10.1
|
|
thresh= 3.371E-08 alpha_mix = 0.700 |ddv_scf|^2 = 9.298E-13
|
|
|
|
iter # 4 total cpu time : 3.2 secs av.it.: 10.8
|
|
thresh= 9.642E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.089E-14
|
|
|
|
iter # 5 total cpu time : 3.3 secs av.it.: 11.6
|
|
thresh= 1.043E-09 alpha_mix = 0.700 |ddv_scf|^2 = 4.641E-16
|
|
|
|
iter # 6 total cpu time : 3.3 secs av.it.: 11.6
|
|
thresh= 2.154E-10 alpha_mix = 0.700 |ddv_scf|^2 = 1.905E-17
|
|
|
|
iter # 7 total cpu time : 3.4 secs av.it.: 11.9
|
|
thresh= 4.365E-11 alpha_mix = 0.700 |ddv_scf|^2 = 2.632E-18
|
|
|
|
iter # 8 total cpu time : 3.5 secs av.it.: 11.3
|
|
thresh= 1.622E-11 alpha_mix = 0.700 |ddv_scf|^2 = 1.733E-19
|
|
|
|
iq = 1 iwann = 7 rPi_q = -0.00629521 -0.00000000 uPi_q = -0.00510224 0.00000000 SH_q = 0.00204038 0.00000000
|
|
|
|
Start LR calculation for the wannier # 8 iq = 1 spin = 1
|
|
|
|
SYM : number of symmetry for iwann = 8 : 2 (out of 48 )
|
|
SYM : iwann= 8 iq = 1 weight = 0.12500000
|
|
|
|
G-vector sticks info
|
|
--------------------
|
|
sticks: dense smooth PW G-vecs: dense smooth PW
|
|
Sum 295 295 91 3287 3287 609
|
|
|
|
Using Slab Decomposition
|
|
|
|
|
|
Title:
|
|
KCW Silicon screen
|
|
|
|
|
|
bravais-lattice index = 2
|
|
lattice parameter (alat) = 10.2631 a.u.
|
|
unit-cell volume = 270.2564 (a.u.)^3
|
|
number of atoms/cell = 2
|
|
number of atomic types = 1
|
|
number of electrons = 8.00 (up: 4.00, down: 4.00)
|
|
number of Kohn-Sham states= 7
|
|
kinetic-energy cutoff = 20.0000 Ry
|
|
charge density cutoff = 80.0000 Ry
|
|
Exchange-correlation= PW
|
|
( 1 4 0 0 0 0 0)
|
|
|
|
celldm(1)= 10.263102 celldm(2)= 0.000000 celldm(3)= 0.000000
|
|
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
|
|
|
|
crystal axes: (cart. coord. in units of alat)
|
|
a(1) = ( -0.500000 0.000000 0.500000 )
|
|
a(2) = ( 0.000000 0.500000 0.500000 )
|
|
a(3) = ( -0.500000 0.500000 0.000000 )
|
|
|
|
reciprocal axes: (cart. coord. in units 2 pi/alat)
|
|
b(1) = ( -1.000000 -1.000000 1.000000 )
|
|
b(2) = ( 1.000000 1.000000 1.000000 )
|
|
b(3) = ( -1.000000 1.000000 -1.000000 )
|
|
|
|
|
|
PseudoPot. # 1 for Si read from file:
|
|
/home/gcistaro/codes/q-e-kcw/pseudo/Si.upf
|
|
MD5 check sum: 9e2d726316af3d4752eea8ab0afbb951
|
|
Pseudo is Norm-conserving + core correction, Zval = 4.0
|
|
Generated using ONCVPSP code by D. R. Hamann
|
|
Using radial grid of 1510 points, 6 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 0
|
|
l(3) = 1
|
|
l(4) = 1
|
|
l(5) = 2
|
|
l(6) = 2
|
|
|
|
atomic species valence mass pseudopotential
|
|
Si 4.00 28.08500 Si( 1.00)
|
|
|
|
Starting magnetic structure
|
|
atomic species magnetization
|
|
Si 0.000
|
|
|
|
2 Sym. Ops. (no inversion) found
|
|
|
|
|
|
|
|
Cartesian axes
|
|
|
|
site n. atom positions (alat units)
|
|
1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
|
|
2 Si tau( 2) = ( -0.2500000 0.2500000 0.2500000 )
|
|
|
|
number of k points= 6
|
|
cart. coord. in units 2pi/alat
|
|
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.1250000
|
|
k( 2) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.2500000
|
|
k( 3) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.1250000
|
|
k( 4) = ( -0.5000000 -0.5000000 0.5000000), wk = 0.1250000
|
|
k( 5) = ( -0.5000000 0.5000000 0.5000000), wk = 0.1250000
|
|
k( 6) = ( 0.0000000 0.0000000 1.0000000), wk = 0.2500000
|
|
|
|
Dense grid: 3287 G-vectors FFT dimensions: ( 24, 24, 24)
|
|
|
|
Estimated max dynamical RAM per process > 3.31 MB
|
|
|
|
The potential is recalculated from file :
|
|
/home/gcistaro/codes/q-e-kcw/tempdir/kcw/q1/Si.save/charge-density
|
|
|
|
Starting wfcs are 8 atomic wfcs
|
|
|
|
Band Structure Calculation
|
|
Davidson diagonalization with overlap
|
|
|
|
ethr = 1.25E-10, avg # of iterations = 10.0
|
|
|
|
total cpu time spent up to now is -1.0 secs
|
|
|
|
End of band structure calculation
|
|
|
|
------ SPIN UP ------------
|
|
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 411 PWs) bands (ev):
|
|
|
|
-5.7058 6.3432 6.3432 6.3432 8.7374 8.7374 8.7374
|
|
|
|
k = 0.5000-0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 0.0000-1.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k =-0.5000-0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k =-0.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 0.0000 0.0000 1.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
------ SPIN DOWN ----------
|
|
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 411 PWs) bands (ev):
|
|
|
|
-5.7058 6.3432 6.3432 6.3432 8.7374 8.7374 8.7374
|
|
|
|
k = 0.5000-0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 0.0000-1.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k =-0.5000-0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k =-0.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 0.0000 0.0000 1.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
highest occupied, lowest unoccupied level (ev): 6.3432 6.7657
|
|
|
|
Writing all to output data dir /home/gcistaro/codes/q-e-kcw/tempdir/kcw/q1/Si.save/ :
|
|
XML data file, pseudopotentials, collected wavefunctions
|
|
|
|
INFO: NSCF calculation DONE
|
|
|
|
|
|
iter # 1 total cpu time : 3.6 secs av.it.: 9.3
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.654E-09
|
|
|
|
iter # 2 total cpu time : 3.7 secs av.it.: 9.2
|
|
thresh= 4.067E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.136E-11
|
|
|
|
iter # 3 total cpu time : 3.8 secs av.it.: 10.1
|
|
thresh= 3.371E-08 alpha_mix = 0.700 |ddv_scf|^2 = 9.298E-13
|
|
|
|
iter # 4 total cpu time : 3.8 secs av.it.: 10.8
|
|
thresh= 9.642E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.088E-14
|
|
|
|
iter # 5 total cpu time : 3.9 secs av.it.: 11.6
|
|
thresh= 1.043E-09 alpha_mix = 0.700 |ddv_scf|^2 = 4.640E-16
|
|
|
|
iter # 6 total cpu time : 3.9 secs av.it.: 11.7
|
|
thresh= 2.154E-10 alpha_mix = 0.700 |ddv_scf|^2 = 1.903E-17
|
|
|
|
iter # 7 total cpu time : 4.0 secs av.it.: 11.9
|
|
thresh= 4.362E-11 alpha_mix = 0.700 |ddv_scf|^2 = 2.620E-18
|
|
|
|
iter # 8 total cpu time : 4.1 secs av.it.: 11.3
|
|
thresh= 1.619E-11 alpha_mix = 0.700 |ddv_scf|^2 = 1.734E-19
|
|
|
|
iq = 1 iwann = 8 rPi_q = -0.00629525 -0.00000000 uPi_q = -0.00510228 0.00000000 SH_q = 0.00204035 -0.00000000
|
|
|
|
|
|
==============================================================================
|
|
Calculation of q = -0.5000000 0.5000000 -0.5000000 [Cart ]
|
|
Calculation of q = 0.0000000 0.0000000 0.5000000 [Cryst]
|
|
==============================================================================
|
|
|
|
INFO: prepare_q DONE
|
|
|
|
INFO: rhowan_q(r) RETRIEVED
|
|
|
|
|
|
Start LR calculation for the wannier # 1 iq = 2 spin = 1
|
|
|
|
SYM : number of symmetry for iwann = 1 : 6 (out of 48 )
|
|
SYM : iwann= 1 iq = 2 weight = 0.37500000
|
|
|
|
G-vector sticks info
|
|
--------------------
|
|
sticks: dense smooth PW G-vecs: dense smooth PW
|
|
Sum 295 295 109 3287 3287 749
|
|
|
|
Using Slab Decomposition
|
|
|
|
|
|
Title:
|
|
KCW Silicon screen
|
|
|
|
|
|
bravais-lattice index = 2
|
|
lattice parameter (alat) = 10.2631 a.u.
|
|
unit-cell volume = 270.2564 (a.u.)^3
|
|
number of atoms/cell = 2
|
|
number of atomic types = 1
|
|
number of electrons = 8.00 (up: 4.00, down: 4.00)
|
|
number of Kohn-Sham states= 7
|
|
kinetic-energy cutoff = 20.0000 Ry
|
|
charge density cutoff = 80.0000 Ry
|
|
Exchange-correlation= PW
|
|
( 1 4 0 0 0 0 0)
|
|
|
|
celldm(1)= 10.263102 celldm(2)= 0.000000 celldm(3)= 0.000000
|
|
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
|
|
|
|
crystal axes: (cart. coord. in units of alat)
|
|
a(1) = ( -0.500000 0.000000 0.500000 )
|
|
a(2) = ( 0.000000 0.500000 0.500000 )
|
|
a(3) = ( -0.500000 0.500000 0.000000 )
|
|
|
|
reciprocal axes: (cart. coord. in units 2 pi/alat)
|
|
b(1) = ( -1.000000 -1.000000 1.000000 )
|
|
b(2) = ( 1.000000 1.000000 1.000000 )
|
|
b(3) = ( -1.000000 1.000000 -1.000000 )
|
|
|
|
|
|
PseudoPot. # 1 for Si read from file:
|
|
/home/gcistaro/codes/q-e-kcw/pseudo/Si.upf
|
|
MD5 check sum: 9e2d726316af3d4752eea8ab0afbb951
|
|
Pseudo is Norm-conserving + core correction, Zval = 4.0
|
|
Generated using ONCVPSP code by D. R. Hamann
|
|
Using radial grid of 1510 points, 6 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 0
|
|
l(3) = 1
|
|
l(4) = 1
|
|
l(5) = 2
|
|
l(6) = 2
|
|
|
|
atomic species valence mass pseudopotential
|
|
Si 4.00 28.08500 Si( 1.00)
|
|
|
|
Starting magnetic structure
|
|
atomic species magnetization
|
|
Si 0.000
|
|
|
|
6 Sym. Ops. (no inversion) found
|
|
|
|
|
|
|
|
Cartesian axes
|
|
|
|
site n. atom positions (alat units)
|
|
1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
|
|
2 Si tau( 2) = ( -0.2500000 0.2500000 0.2500000 )
|
|
|
|
number of k points= 12
|
|
cart. coord. in units 2pi/alat
|
|
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.1250000
|
|
k( 2) = ( -0.5000000 0.5000000 -0.5000000), wk = 0.0000000
|
|
k( 3) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.1250000
|
|
k( 4) = ( 0.0000000 -0.0000000 0.0000000), wk = 0.0000000
|
|
k( 5) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.1250000
|
|
k( 6) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0000000
|
|
k( 7) = ( -0.5000000 0.5000000 0.5000000), wk = 0.2500000
|
|
k( 8) = ( -1.0000000 1.0000000 0.0000000), wk = 0.0000000
|
|
k( 9) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.1250000
|
|
k( 10) = ( -1.0000000 -0.0000000 -1.0000000), wk = 0.0000000
|
|
k( 11) = ( -1.0000000 0.0000000 0.0000000), wk = 0.2500000
|
|
k( 12) = ( -1.5000000 0.5000000 -0.5000000), wk = 0.0000000
|
|
|
|
Dense grid: 3287 G-vectors FFT dimensions: ( 24, 24, 24)
|
|
|
|
Estimated max dynamical RAM per process > 3.35 MB
|
|
|
|
The potential is recalculated from file :
|
|
/home/gcistaro/codes/q-e-kcw/tempdir/kcw/q2/Si.save/charge-density
|
|
|
|
Starting wfcs are 8 atomic wfcs
|
|
|
|
Band Structure Calculation
|
|
Davidson diagonalization with overlap
|
|
|
|
ethr = 1.25E-10, avg # of iterations = 10.0
|
|
|
|
total cpu time spent up to now is -1.0 secs
|
|
|
|
End of band structure calculation
|
|
|
|
------ SPIN UP ------------
|
|
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 411 PWs) bands (ev):
|
|
|
|
-5.7058 6.3432 6.3432 6.3432 8.7374 8.7374 8.7374
|
|
|
|
k =-0.5000 0.5000-0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 0.5000-0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 0.0000-0.0000 0.0000 ( 411 PWs) bands (ev):
|
|
|
|
-5.7058 6.3432 6.3432 6.3432 8.7374 8.7374 8.7374
|
|
|
|
k = 0.0000-1.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k =-0.5000-0.5000-0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k =-0.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k =-1.0000 1.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k =-0.5000-0.5000-0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k =-1.0000-0.0000-1.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k =-1.0000 0.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k =-1.5000 0.5000-0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
------ SPIN DOWN ----------
|
|
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 411 PWs) bands (ev):
|
|
|
|
-5.7058 6.3432 6.3432 6.3432 8.7374 8.7374 8.7374
|
|
|
|
k =-0.5000 0.5000-0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 0.5000-0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 0.0000-0.0000 0.0000 ( 411 PWs) bands (ev):
|
|
|
|
-5.7058 6.3432 6.3432 6.3432 8.7374 8.7374 8.7374
|
|
|
|
k = 0.0000-1.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k =-0.5000-0.5000-0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k =-0.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k =-1.0000 1.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k =-0.5000-0.5000-0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k =-1.0000-0.0000-1.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k =-1.0000 0.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k =-1.5000 0.5000-0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
highest occupied, lowest unoccupied level (ev): 6.3432 6.7657
|
|
|
|
Writing all to output data dir /home/gcistaro/codes/q-e-kcw/tempdir/kcw/q2/Si.save/ :
|
|
XML data file, pseudopotentials, collected wavefunctions
|
|
|
|
INFO: NSCF calculation DONE
|
|
|
|
|
|
iter # 1 total cpu time : 4.4 secs av.it.: 11.9
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.907E-06
|
|
|
|
iter # 2 total cpu time : 4.4 secs av.it.: 11.8
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.101E-06
|
|
|
|
iter # 3 total cpu time : 4.5 secs av.it.: 11.8
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.045E-09
|
|
|
|
iter # 4 total cpu time : 4.6 secs av.it.: 10.0
|
|
thresh= 3.233E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.684E-11
|
|
|
|
iter # 5 total cpu time : 4.6 secs av.it.: 10.2
|
|
thresh= 5.181E-08 alpha_mix = 0.700 |ddv_scf|^2 = 8.250E-13
|
|
|
|
iter # 6 total cpu time : 4.7 secs av.it.: 11.5
|
|
thresh= 9.083E-09 alpha_mix = 0.700 |ddv_scf|^2 = 4.986E-14
|
|
|
|
iter # 7 total cpu time : 4.8 secs av.it.: 11.5
|
|
thresh= 2.233E-09 alpha_mix = 0.700 |ddv_scf|^2 = 8.489E-16
|
|
|
|
iter # 8 total cpu time : 4.8 secs av.it.: 11.9
|
|
thresh= 2.914E-10 alpha_mix = 0.700 |ddv_scf|^2 = 1.821E-15
|
|
|
|
iter # 9 total cpu time : 4.9 secs av.it.: 10.6
|
|
thresh= 4.267E-10 alpha_mix = 0.700 |ddv_scf|^2 = 2.283E-16
|
|
|
|
iter # 10 total cpu time : 5.0 secs av.it.: 11.7
|
|
thresh= 1.511E-10 alpha_mix = 0.700 |ddv_scf|^2 = 3.508E-18
|
|
|
|
iter # 11 total cpu time : 5.0 secs av.it.: 11.5
|
|
thresh= 1.873E-11 alpha_mix = 0.700 |ddv_scf|^2 = 2.069E-19
|
|
|
|
iq = 2 iwann = 1 rPi_q = 0.07280191 0.00000000 uPi_q = 0.19447611 0.00000000 SH_q = 0.12108477 0.00000000
|
|
|
|
Start LR calculation for the wannier # 2 iq = 2 spin = 1
|
|
|
|
SYM : number of symmetry for iwann = 2 : 6 (out of 48 )
|
|
SYM : iwann= 2 iq = 2 weight = 0.12500000
|
|
|
|
G-vector sticks info
|
|
--------------------
|
|
sticks: dense smooth PW G-vecs: dense smooth PW
|
|
Sum 295 295 109 3287 3287 725
|
|
|
|
Using Slab Decomposition
|
|
|
|
|
|
Title:
|
|
KCW Silicon screen
|
|
|
|
|
|
bravais-lattice index = 2
|
|
lattice parameter (alat) = 10.2631 a.u.
|
|
unit-cell volume = 270.2564 (a.u.)^3
|
|
number of atoms/cell = 2
|
|
number of atomic types = 1
|
|
number of electrons = 8.00 (up: 4.00, down: 4.00)
|
|
number of Kohn-Sham states= 7
|
|
kinetic-energy cutoff = 20.0000 Ry
|
|
charge density cutoff = 80.0000 Ry
|
|
Exchange-correlation= PW
|
|
( 1 4 0 0 0 0 0)
|
|
|
|
celldm(1)= 10.263102 celldm(2)= 0.000000 celldm(3)= 0.000000
|
|
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
|
|
|
|
crystal axes: (cart. coord. in units of alat)
|
|
a(1) = ( -0.500000 0.000000 0.500000 )
|
|
a(2) = ( 0.000000 0.500000 0.500000 )
|
|
a(3) = ( -0.500000 0.500000 0.000000 )
|
|
|
|
reciprocal axes: (cart. coord. in units 2 pi/alat)
|
|
b(1) = ( -1.000000 -1.000000 1.000000 )
|
|
b(2) = ( 1.000000 1.000000 1.000000 )
|
|
b(3) = ( -1.000000 1.000000 -1.000000 )
|
|
|
|
|
|
PseudoPot. # 1 for Si read from file:
|
|
/home/gcistaro/codes/q-e-kcw/pseudo/Si.upf
|
|
MD5 check sum: 9e2d726316af3d4752eea8ab0afbb951
|
|
Pseudo is Norm-conserving + core correction, Zval = 4.0
|
|
Generated using ONCVPSP code by D. R. Hamann
|
|
Using radial grid of 1510 points, 6 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 0
|
|
l(3) = 1
|
|
l(4) = 1
|
|
l(5) = 2
|
|
l(6) = 2
|
|
|
|
atomic species valence mass pseudopotential
|
|
Si 4.00 28.08500 Si( 1.00)
|
|
|
|
Starting magnetic structure
|
|
atomic species magnetization
|
|
Si 0.000
|
|
|
|
6 Sym. Ops. (no inversion) found
|
|
|
|
|
|
|
|
Cartesian axes
|
|
|
|
site n. atom positions (alat units)
|
|
1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
|
|
2 Si tau( 2) = ( -0.2500000 0.2500000 0.2500000 )
|
|
|
|
number of k points= 8
|
|
cart. coord. in units 2pi/alat
|
|
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.1250000
|
|
k( 2) = ( -0.5000000 0.5000000 -0.5000000), wk = 0.0000000
|
|
k( 3) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.1250000
|
|
k( 4) = ( 0.0000000 -0.0000000 0.0000000), wk = 0.0000000
|
|
k( 5) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.3750000
|
|
k( 6) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0000000
|
|
k( 7) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.3750000
|
|
k( 8) = ( -1.0000000 -0.0000000 -1.0000000), wk = 0.0000000
|
|
|
|
Dense grid: 3287 G-vectors FFT dimensions: ( 24, 24, 24)
|
|
|
|
Estimated max dynamical RAM per process > 3.35 MB
|
|
|
|
The potential is recalculated from file :
|
|
/home/gcistaro/codes/q-e-kcw/tempdir/kcw/q2/Si.save/charge-density
|
|
|
|
Starting wfcs are 8 atomic wfcs
|
|
|
|
Band Structure Calculation
|
|
Davidson diagonalization with overlap
|
|
|
|
ethr = 1.25E-10, avg # of iterations = 9.8
|
|
|
|
total cpu time spent up to now is -1.0 secs
|
|
|
|
End of band structure calculation
|
|
|
|
------ SPIN UP ------------
|
|
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 411 PWs) bands (ev):
|
|
|
|
-5.7058 6.3432 6.3432 6.3432 8.7374 8.7374 8.7374
|
|
|
|
k =-0.5000 0.5000-0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 0.5000-0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 0.0000-0.0000 0.0000 ( 411 PWs) bands (ev):
|
|
|
|
-5.7058 6.3432 6.3432 6.3432 8.7374 8.7374 8.7374
|
|
|
|
k = 0.0000-1.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k =-0.5000-0.5000-0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k =-0.5000-0.5000-0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k =-1.0000-0.0000-1.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
------ SPIN DOWN ----------
|
|
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 411 PWs) bands (ev):
|
|
|
|
-5.7058 6.3432 6.3432 6.3432 8.7374 8.7374 8.7374
|
|
|
|
k =-0.5000 0.5000-0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 0.5000-0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 0.0000-0.0000 0.0000 ( 411 PWs) bands (ev):
|
|
|
|
-5.7058 6.3432 6.3432 6.3432 8.7374 8.7374 8.7374
|
|
|
|
k = 0.0000-1.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k =-0.5000-0.5000-0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k =-0.5000-0.5000-0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k =-1.0000-0.0000-1.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
highest occupied, lowest unoccupied level (ev): 6.3432 6.7657
|
|
|
|
Writing all to output data dir /home/gcistaro/codes/q-e-kcw/tempdir/kcw/q2/Si.save/ :
|
|
XML data file, pseudopotentials, collected wavefunctions
|
|
|
|
INFO: NSCF calculation DONE
|
|
|
|
|
|
iter # 1 total cpu time : 5.2 secs av.it.: 11.8
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.579E-05
|
|
|
|
iter # 2 total cpu time : 5.3 secs av.it.: 12.5
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 8.514E-05
|
|
|
|
iter # 3 total cpu time : 5.3 secs av.it.: 12.2
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.211E-09
|
|
|
|
iter # 4 total cpu time : 5.4 secs av.it.: 10.4
|
|
thresh= 4.702E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.058E-10
|
|
|
|
iter # 5 total cpu time : 5.4 secs av.it.: 10.6
|
|
thresh= 1.434E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.232E-12
|
|
|
|
iter # 6 total cpu time : 5.5 secs av.it.: 11.4
|
|
thresh= 2.287E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.100E-13
|
|
|
|
iter # 7 total cpu time : 5.5 secs av.it.: 10.9
|
|
thresh= 3.317E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.123E-14
|
|
|
|
iter # 8 total cpu time : 5.6 secs av.it.: 11.1
|
|
thresh= 1.060E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.232E-16
|
|
|
|
iter # 9 total cpu time : 5.6 secs av.it.: 11.1
|
|
thresh= 1.494E-10 alpha_mix = 0.700 |ddv_scf|^2 = 2.201E-17
|
|
|
|
iter # 10 total cpu time : 5.7 secs av.it.: 11.5
|
|
thresh= 4.692E-11 alpha_mix = 0.700 |ddv_scf|^2 = 9.335E-19
|
|
|
|
iq = 2 iwann = 2 rPi_q = 0.00998927 0.00000000 uPi_q = 0.05952885 -0.00000000 SH_q = 0.03746805 -0.00000000
|
|
|
|
Start LR calculation for the wannier # 3 iq = 2 spin = 1
|
|
|
|
SYM : number of symmetry for iwann = 3 : 6 (out of 48 )
|
|
SYM : iwann= 3 iq = 2 weight = 0.37500000
|
|
|
|
G-vector sticks info
|
|
--------------------
|
|
sticks: dense smooth PW G-vecs: dense smooth PW
|
|
Sum 295 295 109 3287 3287 749
|
|
|
|
Using Slab Decomposition
|
|
|
|
|
|
Title:
|
|
KCW Silicon screen
|
|
|
|
|
|
bravais-lattice index = 2
|
|
lattice parameter (alat) = 10.2631 a.u.
|
|
unit-cell volume = 270.2564 (a.u.)^3
|
|
number of atoms/cell = 2
|
|
number of atomic types = 1
|
|
number of electrons = 8.00 (up: 4.00, down: 4.00)
|
|
number of Kohn-Sham states= 7
|
|
kinetic-energy cutoff = 20.0000 Ry
|
|
charge density cutoff = 80.0000 Ry
|
|
Exchange-correlation= PW
|
|
( 1 4 0 0 0 0 0)
|
|
|
|
celldm(1)= 10.263102 celldm(2)= 0.000000 celldm(3)= 0.000000
|
|
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
|
|
|
|
crystal axes: (cart. coord. in units of alat)
|
|
a(1) = ( -0.500000 0.000000 0.500000 )
|
|
a(2) = ( 0.000000 0.500000 0.500000 )
|
|
a(3) = ( -0.500000 0.500000 0.000000 )
|
|
|
|
reciprocal axes: (cart. coord. in units 2 pi/alat)
|
|
b(1) = ( -1.000000 -1.000000 1.000000 )
|
|
b(2) = ( 1.000000 1.000000 1.000000 )
|
|
b(3) = ( -1.000000 1.000000 -1.000000 )
|
|
|
|
|
|
PseudoPot. # 1 for Si read from file:
|
|
/home/gcistaro/codes/q-e-kcw/pseudo/Si.upf
|
|
MD5 check sum: 9e2d726316af3d4752eea8ab0afbb951
|
|
Pseudo is Norm-conserving + core correction, Zval = 4.0
|
|
Generated using ONCVPSP code by D. R. Hamann
|
|
Using radial grid of 1510 points, 6 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 0
|
|
l(3) = 1
|
|
l(4) = 1
|
|
l(5) = 2
|
|
l(6) = 2
|
|
|
|
atomic species valence mass pseudopotential
|
|
Si 4.00 28.08500 Si( 1.00)
|
|
|
|
Starting magnetic structure
|
|
atomic species magnetization
|
|
Si 0.000
|
|
|
|
6 Sym. Ops. (no inversion) found
|
|
|
|
|
|
|
|
Cartesian axes
|
|
|
|
site n. atom positions (alat units)
|
|
1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
|
|
2 Si tau( 2) = ( -0.2500000 0.2500000 0.2500000 )
|
|
|
|
number of k points= 12
|
|
cart. coord. in units 2pi/alat
|
|
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.1250000
|
|
k( 2) = ( -0.5000000 0.5000000 -0.5000000), wk = 0.0000000
|
|
k( 3) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.1250000
|
|
k( 4) = ( 0.0000000 -0.0000000 0.0000000), wk = 0.0000000
|
|
k( 5) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.2500000
|
|
k( 6) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0000000
|
|
k( 7) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.2500000
|
|
k( 8) = ( -1.0000000 -0.0000000 -1.0000000), wk = 0.0000000
|
|
k( 9) = ( -0.5000000 -0.5000000 0.5000000), wk = 0.1250000
|
|
k( 10) = ( -1.0000000 -0.0000000 0.0000000), wk = 0.0000000
|
|
k( 11) = ( -1.0000000 0.0000000 0.0000000), wk = 0.1250000
|
|
k( 12) = ( -1.5000000 0.5000000 -0.5000000), wk = 0.0000000
|
|
|
|
Dense grid: 3287 G-vectors FFT dimensions: ( 24, 24, 24)
|
|
|
|
Estimated max dynamical RAM per process > 3.35 MB
|
|
|
|
The potential is recalculated from file :
|
|
/home/gcistaro/codes/q-e-kcw/tempdir/kcw/q2/Si.save/charge-density
|
|
|
|
Starting wfcs are 8 atomic wfcs
|
|
|
|
Band Structure Calculation
|
|
Davidson diagonalization with overlap
|
|
|
|
ethr = 1.25E-10, avg # of iterations = 10.0
|
|
|
|
total cpu time spent up to now is -1.0 secs
|
|
|
|
End of band structure calculation
|
|
|
|
------ SPIN UP ------------
|
|
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 411 PWs) bands (ev):
|
|
|
|
-5.7058 6.3432 6.3432 6.3432 8.7374 8.7374 8.7374
|
|
|
|
k =-0.5000 0.5000-0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 0.5000-0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 0.0000-0.0000 0.0000 ( 411 PWs) bands (ev):
|
|
|
|
-5.7058 6.3432 6.3432 6.3432 8.7374 8.7374 8.7374
|
|
|
|
k = 0.0000-1.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k =-0.5000-0.5000-0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k =-0.5000-0.5000-0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k =-1.0000-0.0000-1.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k =-0.5000-0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k =-1.0000-0.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k =-1.0000 0.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k =-1.5000 0.5000-0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
------ SPIN DOWN ----------
|
|
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 411 PWs) bands (ev):
|
|
|
|
-5.7058 6.3432 6.3432 6.3432 8.7374 8.7374 8.7374
|
|
|
|
k =-0.5000 0.5000-0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 0.5000-0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 0.0000-0.0000 0.0000 ( 411 PWs) bands (ev):
|
|
|
|
-5.7058 6.3432 6.3432 6.3432 8.7374 8.7374 8.7374
|
|
|
|
k = 0.0000-1.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k =-0.5000-0.5000-0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k =-0.5000-0.5000-0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k =-1.0000-0.0000-1.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k =-0.5000-0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k =-1.0000-0.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k =-1.0000 0.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k =-1.5000 0.5000-0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
highest occupied, lowest unoccupied level (ev): 6.3432 6.7657
|
|
|
|
Writing all to output data dir /home/gcistaro/codes/q-e-kcw/tempdir/kcw/q2/Si.save/ :
|
|
XML data file, pseudopotentials, collected wavefunctions
|
|
|
|
INFO: NSCF calculation DONE
|
|
|
|
|
|
iter # 1 total cpu time : 6.0 secs av.it.: 11.9
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.907E-06
|
|
|
|
iter # 2 total cpu time : 6.0 secs av.it.: 11.8
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.101E-06
|
|
|
|
iter # 3 total cpu time : 6.1 secs av.it.: 11.6
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.045E-09
|
|
|
|
iter # 4 total cpu time : 6.2 secs av.it.: 10.2
|
|
thresh= 3.233E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.684E-11
|
|
|
|
iter # 5 total cpu time : 6.2 secs av.it.: 10.2
|
|
thresh= 5.181E-08 alpha_mix = 0.700 |ddv_scf|^2 = 8.250E-13
|
|
|
|
iter # 6 total cpu time : 6.3 secs av.it.: 11.5
|
|
thresh= 9.083E-09 alpha_mix = 0.700 |ddv_scf|^2 = 4.988E-14
|
|
|
|
iter # 7 total cpu time : 6.4 secs av.it.: 11.5
|
|
thresh= 2.233E-09 alpha_mix = 0.700 |ddv_scf|^2 = 9.394E-16
|
|
|
|
iter # 8 total cpu time : 6.4 secs av.it.: 12.0
|
|
thresh= 3.065E-10 alpha_mix = 0.700 |ddv_scf|^2 = 2.514E-15
|
|
|
|
iter # 9 total cpu time : 6.5 secs av.it.: 10.5
|
|
thresh= 5.014E-10 alpha_mix = 0.700 |ddv_scf|^2 = 1.775E-16
|
|
|
|
iter # 10 total cpu time : 6.6 secs av.it.: 11.7
|
|
thresh= 1.332E-10 alpha_mix = 0.700 |ddv_scf|^2 = 4.358E-18
|
|
|
|
iter # 11 total cpu time : 6.6 secs av.it.: 11.4
|
|
thresh= 2.087E-11 alpha_mix = 0.700 |ddv_scf|^2 = 2.564E-19
|
|
|
|
iq = 2 iwann = 3 rPi_q = 0.07280190 0.00000000 uPi_q = 0.19447611 -0.00000000 SH_q = 0.12108477 0.00000000
|
|
|
|
Start LR calculation for the wannier # 4 iq = 2 spin = 1
|
|
|
|
SYM : number of symmetry for iwann = 4 : 12 (out of 48 )
|
|
SYM : iwann= 4 iq = 2 weight = 0.37500000
|
|
|
|
G-vector sticks info
|
|
--------------------
|
|
sticks: dense smooth PW G-vecs: dense smooth PW
|
|
Sum 295 295 109 3287 3287 725
|
|
|
|
Using Slab Decomposition
|
|
|
|
|
|
Title:
|
|
KCW Silicon screen
|
|
|
|
|
|
bravais-lattice index = 2
|
|
lattice parameter (alat) = 10.2631 a.u.
|
|
unit-cell volume = 270.2564 (a.u.)^3
|
|
number of atoms/cell = 2
|
|
number of atomic types = 1
|
|
number of electrons = 8.00 (up: 4.00, down: 4.00)
|
|
number of Kohn-Sham states= 7
|
|
kinetic-energy cutoff = 20.0000 Ry
|
|
charge density cutoff = 80.0000 Ry
|
|
Exchange-correlation= PW
|
|
( 1 4 0 0 0 0 0)
|
|
|
|
celldm(1)= 10.263102 celldm(2)= 0.000000 celldm(3)= 0.000000
|
|
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
|
|
|
|
crystal axes: (cart. coord. in units of alat)
|
|
a(1) = ( -0.500000 0.000000 0.500000 )
|
|
a(2) = ( 0.000000 0.500000 0.500000 )
|
|
a(3) = ( -0.500000 0.500000 0.000000 )
|
|
|
|
reciprocal axes: (cart. coord. in units 2 pi/alat)
|
|
b(1) = ( -1.000000 -1.000000 1.000000 )
|
|
b(2) = ( 1.000000 1.000000 1.000000 )
|
|
b(3) = ( -1.000000 1.000000 -1.000000 )
|
|
|
|
|
|
PseudoPot. # 1 for Si read from file:
|
|
/home/gcistaro/codes/q-e-kcw/pseudo/Si.upf
|
|
MD5 check sum: 9e2d726316af3d4752eea8ab0afbb951
|
|
Pseudo is Norm-conserving + core correction, Zval = 4.0
|
|
Generated using ONCVPSP code by D. R. Hamann
|
|
Using radial grid of 1510 points, 6 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 0
|
|
l(3) = 1
|
|
l(4) = 1
|
|
l(5) = 2
|
|
l(6) = 2
|
|
|
|
atomic species valence mass pseudopotential
|
|
Si 4.00 28.08500 Si( 1.00)
|
|
|
|
Starting magnetic structure
|
|
atomic species magnetization
|
|
Si 0.000
|
|
|
|
12 Sym. Ops. (no inversion) found
|
|
|
|
|
|
|
|
Cartesian axes
|
|
|
|
site n. atom positions (alat units)
|
|
1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
|
|
2 Si tau( 2) = ( -0.2500000 0.2500000 0.2500000 )
|
|
|
|
number of k points= 12
|
|
cart. coord. in units 2pi/alat
|
|
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.1250000
|
|
k( 2) = ( -0.5000000 0.5000000 -0.5000000), wk = 0.0000000
|
|
k( 3) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.1250000
|
|
k( 4) = ( 0.0000000 -0.0000000 0.0000000), wk = 0.0000000
|
|
k( 5) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.2500000
|
|
k( 6) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0000000
|
|
k( 7) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.2500000
|
|
k( 8) = ( -1.0000000 -0.0000000 -1.0000000), wk = 0.0000000
|
|
k( 9) = ( -0.5000000 0.5000000 0.5000000), wk = 0.1250000
|
|
k( 10) = ( -1.0000000 1.0000000 0.0000000), wk = 0.0000000
|
|
k( 11) = ( 0.0000000 0.0000000 1.0000000), wk = 0.1250000
|
|
k( 12) = ( -0.5000000 0.5000000 0.5000000), wk = 0.0000000
|
|
|
|
Dense grid: 3287 G-vectors FFT dimensions: ( 24, 24, 24)
|
|
|
|
Estimated max dynamical RAM per process > 3.35 MB
|
|
|
|
The potential is recalculated from file :
|
|
/home/gcistaro/codes/q-e-kcw/tempdir/kcw/q2/Si.save/charge-density
|
|
|
|
Starting wfcs are 8 atomic wfcs
|
|
|
|
Band Structure Calculation
|
|
Davidson diagonalization with overlap
|
|
|
|
ethr = 1.25E-10, avg # of iterations = 10.0
|
|
|
|
total cpu time spent up to now is -1.0 secs
|
|
|
|
End of band structure calculation
|
|
|
|
------ SPIN UP ------------
|
|
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 411 PWs) bands (ev):
|
|
|
|
-5.7058 6.3432 6.3432 6.3432 8.7374 8.7374 8.7374
|
|
|
|
k =-0.5000 0.5000-0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 0.5000-0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 0.0000-0.0000 0.0000 ( 411 PWs) bands (ev):
|
|
|
|
-5.7058 6.3432 6.3432 6.3432 8.7374 8.7374 8.7374
|
|
|
|
k = 0.0000-1.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k =-0.5000-0.5000-0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k =-0.5000-0.5000-0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k =-1.0000-0.0000-1.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k =-0.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k =-1.0000 1.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k = 0.0000 0.0000 1.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k =-0.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
------ SPIN DOWN ----------
|
|
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 411 PWs) bands (ev):
|
|
|
|
-5.7058 6.3432 6.3432 6.3432 8.7374 8.7374 8.7374
|
|
|
|
k =-0.5000 0.5000-0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 0.5000-0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 0.0000-0.0000 0.0000 ( 411 PWs) bands (ev):
|
|
|
|
-5.7058 6.3432 6.3432 6.3432 8.7374 8.7374 8.7374
|
|
|
|
k = 0.0000-1.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k =-0.5000-0.5000-0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k =-0.5000-0.5000-0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k =-1.0000-0.0000-1.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k =-0.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k =-1.0000 1.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k = 0.0000 0.0000 1.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k =-0.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
highest occupied, lowest unoccupied level (ev): 6.3432 6.7657
|
|
|
|
Writing all to output data dir /home/gcistaro/codes/q-e-kcw/tempdir/kcw/q2/Si.save/ :
|
|
XML data file, pseudopotentials, collected wavefunctions
|
|
|
|
INFO: NSCF calculation DONE
|
|
|
|
|
|
iter # 1 total cpu time : 6.9 secs av.it.: 11.9
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.907E-06
|
|
|
|
iter # 2 total cpu time : 7.0 secs av.it.: 11.8
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.101E-06
|
|
|
|
iter # 3 total cpu time : 7.1 secs av.it.: 11.7
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.045E-09
|
|
|
|
iter # 4 total cpu time : 7.1 secs av.it.: 10.2
|
|
thresh= 3.233E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.684E-11
|
|
|
|
iter # 5 total cpu time : 7.2 secs av.it.: 10.2
|
|
thresh= 5.181E-08 alpha_mix = 0.700 |ddv_scf|^2 = 8.250E-13
|
|
|
|
iter # 6 total cpu time : 7.2 secs av.it.: 11.0
|
|
thresh= 9.083E-09 alpha_mix = 0.700 |ddv_scf|^2 = 4.985E-14
|
|
|
|
iter # 7 total cpu time : 7.3 secs av.it.: 10.6
|
|
thresh= 2.233E-09 alpha_mix = 0.700 |ddv_scf|^2 = 6.976E-16
|
|
|
|
iter # 8 total cpu time : 7.4 secs av.it.: 10.9
|
|
thresh= 2.641E-10 alpha_mix = 0.700 |ddv_scf|^2 = 2.195E-17
|
|
|
|
iter # 9 total cpu time : 7.4 secs av.it.: 10.5
|
|
thresh= 4.685E-11 alpha_mix = 0.700 |ddv_scf|^2 = 3.832E-19
|
|
|
|
iq = 2 iwann = 4 rPi_q = 0.07280194 0.00000000 uPi_q = 0.19447611 0.00000000 SH_q = 0.12108477 0.00000000
|
|
|
|
Start LR calculation for the wannier # 5 iq = 2 spin = 1
|
|
|
|
SYM : number of symmetry for iwann = 5 : 2 (out of 48 )
|
|
SYM : iwann= 5 iq = 2 weight = 0.25000000
|
|
|
|
G-vector sticks info
|
|
--------------------
|
|
sticks: dense smooth PW G-vecs: dense smooth PW
|
|
Sum 295 295 109 3287 3287 749
|
|
|
|
Using Slab Decomposition
|
|
|
|
|
|
Title:
|
|
KCW Silicon screen
|
|
|
|
|
|
bravais-lattice index = 2
|
|
lattice parameter (alat) = 10.2631 a.u.
|
|
unit-cell volume = 270.2564 (a.u.)^3
|
|
number of atoms/cell = 2
|
|
number of atomic types = 1
|
|
number of electrons = 8.00 (up: 4.00, down: 4.00)
|
|
number of Kohn-Sham states= 7
|
|
kinetic-energy cutoff = 20.0000 Ry
|
|
charge density cutoff = 80.0000 Ry
|
|
Exchange-correlation= PW
|
|
( 1 4 0 0 0 0 0)
|
|
|
|
celldm(1)= 10.263102 celldm(2)= 0.000000 celldm(3)= 0.000000
|
|
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
|
|
|
|
crystal axes: (cart. coord. in units of alat)
|
|
a(1) = ( -0.500000 0.000000 0.500000 )
|
|
a(2) = ( 0.000000 0.500000 0.500000 )
|
|
a(3) = ( -0.500000 0.500000 0.000000 )
|
|
|
|
reciprocal axes: (cart. coord. in units 2 pi/alat)
|
|
b(1) = ( -1.000000 -1.000000 1.000000 )
|
|
b(2) = ( 1.000000 1.000000 1.000000 )
|
|
b(3) = ( -1.000000 1.000000 -1.000000 )
|
|
|
|
|
|
PseudoPot. # 1 for Si read from file:
|
|
/home/gcistaro/codes/q-e-kcw/pseudo/Si.upf
|
|
MD5 check sum: 9e2d726316af3d4752eea8ab0afbb951
|
|
Pseudo is Norm-conserving + core correction, Zval = 4.0
|
|
Generated using ONCVPSP code by D. R. Hamann
|
|
Using radial grid of 1510 points, 6 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 0
|
|
l(3) = 1
|
|
l(4) = 1
|
|
l(5) = 2
|
|
l(6) = 2
|
|
|
|
atomic species valence mass pseudopotential
|
|
Si 4.00 28.08500 Si( 1.00)
|
|
|
|
Starting magnetic structure
|
|
atomic species magnetization
|
|
Si 0.000
|
|
|
|
2 Sym. Ops. (no inversion) found
|
|
|
|
|
|
|
|
Cartesian axes
|
|
|
|
site n. atom positions (alat units)
|
|
1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
|
|
2 Si tau( 2) = ( -0.2500000 0.2500000 0.2500000 )
|
|
|
|
number of k points= 16
|
|
cart. coord. in units 2pi/alat
|
|
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.1250000
|
|
k( 2) = ( -0.5000000 0.5000000 -0.5000000), wk = 0.0000000
|
|
k( 3) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.1250000
|
|
k( 4) = ( 0.0000000 -0.0000000 0.0000000), wk = 0.0000000
|
|
k( 5) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.1250000
|
|
k( 6) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0000000
|
|
k( 7) = ( 0.5000000 0.5000000 -0.5000000), wk = 0.1250000
|
|
k( 8) = ( 0.0000000 1.0000000 -1.0000000), wk = 0.0000000
|
|
k( 9) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.1250000
|
|
k( 10) = ( -1.0000000 -0.0000000 -1.0000000), wk = 0.0000000
|
|
k( 11) = ( -0.5000000 0.5000000 0.5000000), wk = 0.1250000
|
|
k( 12) = ( -1.0000000 1.0000000 0.0000000), wk = 0.0000000
|
|
k( 13) = ( 0.0000000 0.0000000 -1.0000000), wk = 0.1250000
|
|
k( 14) = ( -0.5000000 0.5000000 -1.5000000), wk = 0.0000000
|
|
k( 15) = ( -1.0000000 0.0000000 0.0000000), wk = 0.1250000
|
|
k( 16) = ( -1.5000000 0.5000000 -0.5000000), wk = 0.0000000
|
|
|
|
Dense grid: 3287 G-vectors FFT dimensions: ( 24, 24, 24)
|
|
|
|
Estimated max dynamical RAM per process > 3.35 MB
|
|
|
|
The potential is recalculated from file :
|
|
/home/gcistaro/codes/q-e-kcw/tempdir/kcw/q2/Si.save/charge-density
|
|
|
|
Starting wfcs are 8 atomic wfcs
|
|
|
|
Band Structure Calculation
|
|
Davidson diagonalization with overlap
|
|
|
|
ethr = 1.25E-10, avg # of iterations = 10.1
|
|
|
|
total cpu time spent up to now is -1.0 secs
|
|
|
|
End of band structure calculation
|
|
|
|
------ SPIN UP ------------
|
|
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 411 PWs) bands (ev):
|
|
|
|
-5.7058 6.3432 6.3432 6.3432 8.7374 8.7374 8.7374
|
|
|
|
k =-0.5000 0.5000-0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 0.5000-0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 0.0000-0.0000 0.0000 ( 411 PWs) bands (ev):
|
|
|
|
-5.7058 6.3432 6.3432 6.3432 8.7374 8.7374 8.7374
|
|
|
|
k = 0.0000-1.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k =-0.5000-0.5000-0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 0.5000 0.5000-0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 0.0000 1.0000-1.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k =-0.5000-0.5000-0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k =-1.0000-0.0000-1.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k =-0.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k =-1.0000 1.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k = 0.0000 0.0000-1.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k =-0.5000 0.5000-1.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k =-1.0000 0.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k =-1.5000 0.5000-0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
------ SPIN DOWN ----------
|
|
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 411 PWs) bands (ev):
|
|
|
|
-5.7058 6.3432 6.3432 6.3432 8.7374 8.7374 8.7374
|
|
|
|
k =-0.5000 0.5000-0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 0.5000-0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 0.0000-0.0000 0.0000 ( 411 PWs) bands (ev):
|
|
|
|
-5.7058 6.3432 6.3432 6.3432 8.7374 8.7374 8.7374
|
|
|
|
k = 0.0000-1.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k =-0.5000-0.5000-0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 0.5000 0.5000-0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 0.0000 1.0000-1.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k =-0.5000-0.5000-0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k =-1.0000-0.0000-1.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k =-0.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k =-1.0000 1.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k = 0.0000 0.0000-1.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k =-0.5000 0.5000-1.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k =-1.0000 0.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k =-1.5000 0.5000-0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
highest occupied, lowest unoccupied level (ev): 6.3432 6.7657
|
|
|
|
Writing all to output data dir /home/gcistaro/codes/q-e-kcw/tempdir/kcw/q2/Si.save/ :
|
|
XML data file, pseudopotentials, collected wavefunctions
|
|
|
|
INFO: NSCF calculation DONE
|
|
|
|
|
|
iter # 1 total cpu time : 7.8 secs av.it.: 12.3
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.825E-06
|
|
|
|
iter # 2 total cpu time : 7.9 secs av.it.: 12.4
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.355E-06
|
|
|
|
iter # 3 total cpu time : 8.0 secs av.it.: 12.0
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.508E-11
|
|
|
|
iter # 4 total cpu time : 8.1 secs av.it.: 10.9
|
|
thresh= 8.665E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.964E-12
|
|
|
|
iter # 5 total cpu time : 8.2 secs av.it.: 11.8
|
|
thresh= 1.722E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.267E-12
|
|
|
|
iter # 6 total cpu time : 8.3 secs av.it.: 10.8
|
|
thresh= 2.066E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.551E-13
|
|
|
|
iter # 7 total cpu time : 8.4 secs av.it.: 11.4
|
|
thresh= 6.746E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.543E-14
|
|
|
|
iter # 8 total cpu time : 8.4 secs av.it.: 11.2
|
|
thresh= 1.595E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.166E-16
|
|
|
|
iter # 9 total cpu time : 8.5 secs av.it.: 11.4
|
|
thresh= 1.472E-10 alpha_mix = 0.700 |ddv_scf|^2 = 2.927E-17
|
|
|
|
iter # 10 total cpu time : 8.6 secs av.it.: 11.6
|
|
thresh= 5.410E-11 alpha_mix = 0.700 |ddv_scf|^2 = 2.236E-19
|
|
|
|
iq = 2 iwann = 5 rPi_q = 0.02030433 0.00000000 uPi_q = 0.06225731 -0.00000000 SH_q = 0.03910206 -0.00000000
|
|
|
|
Start LR calculation for the wannier # 6 iq = 2 spin = 1
|
|
|
|
SYM : number of symmetry for iwann = 6 : 12 (out of 48 )
|
|
SYM : iwann= 6 iq = 2 weight = 0.37500000
|
|
|
|
G-vector sticks info
|
|
--------------------
|
|
sticks: dense smooth PW G-vecs: dense smooth PW
|
|
Sum 295 295 109 3287 3287 725
|
|
|
|
Using Slab Decomposition
|
|
|
|
|
|
Title:
|
|
KCW Silicon screen
|
|
|
|
|
|
bravais-lattice index = 2
|
|
lattice parameter (alat) = 10.2631 a.u.
|
|
unit-cell volume = 270.2564 (a.u.)^3
|
|
number of atoms/cell = 2
|
|
number of atomic types = 1
|
|
number of electrons = 8.00 (up: 4.00, down: 4.00)
|
|
number of Kohn-Sham states= 7
|
|
kinetic-energy cutoff = 20.0000 Ry
|
|
charge density cutoff = 80.0000 Ry
|
|
Exchange-correlation= PW
|
|
( 1 4 0 0 0 0 0)
|
|
|
|
celldm(1)= 10.263102 celldm(2)= 0.000000 celldm(3)= 0.000000
|
|
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
|
|
|
|
crystal axes: (cart. coord. in units of alat)
|
|
a(1) = ( -0.500000 0.000000 0.500000 )
|
|
a(2) = ( 0.000000 0.500000 0.500000 )
|
|
a(3) = ( -0.500000 0.500000 0.000000 )
|
|
|
|
reciprocal axes: (cart. coord. in units 2 pi/alat)
|
|
b(1) = ( -1.000000 -1.000000 1.000000 )
|
|
b(2) = ( 1.000000 1.000000 1.000000 )
|
|
b(3) = ( -1.000000 1.000000 -1.000000 )
|
|
|
|
|
|
PseudoPot. # 1 for Si read from file:
|
|
/home/gcistaro/codes/q-e-kcw/pseudo/Si.upf
|
|
MD5 check sum: 9e2d726316af3d4752eea8ab0afbb951
|
|
Pseudo is Norm-conserving + core correction, Zval = 4.0
|
|
Generated using ONCVPSP code by D. R. Hamann
|
|
Using radial grid of 1510 points, 6 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 0
|
|
l(3) = 1
|
|
l(4) = 1
|
|
l(5) = 2
|
|
l(6) = 2
|
|
|
|
atomic species valence mass pseudopotential
|
|
Si 4.00 28.08500 Si( 1.00)
|
|
|
|
Starting magnetic structure
|
|
atomic species magnetization
|
|
Si 0.000
|
|
|
|
12 Sym. Ops. (no inversion) found
|
|
|
|
|
|
|
|
Cartesian axes
|
|
|
|
site n. atom positions (alat units)
|
|
1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
|
|
2 Si tau( 2) = ( -0.2500000 0.2500000 0.2500000 )
|
|
|
|
number of k points= 12
|
|
cart. coord. in units 2pi/alat
|
|
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.1250000
|
|
k( 2) = ( -0.5000000 0.5000000 -0.5000000), wk = 0.0000000
|
|
k( 3) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.1250000
|
|
k( 4) = ( 0.0000000 -0.0000000 0.0000000), wk = 0.0000000
|
|
k( 5) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.2500000
|
|
k( 6) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0000000
|
|
k( 7) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.2500000
|
|
k( 8) = ( -1.0000000 -0.0000000 -1.0000000), wk = 0.0000000
|
|
k( 9) = ( -0.5000000 0.5000000 0.5000000), wk = 0.1250000
|
|
k( 10) = ( -1.0000000 1.0000000 0.0000000), wk = 0.0000000
|
|
k( 11) = ( 0.0000000 0.0000000 1.0000000), wk = 0.1250000
|
|
k( 12) = ( -0.5000000 0.5000000 0.5000000), wk = 0.0000000
|
|
|
|
Dense grid: 3287 G-vectors FFT dimensions: ( 24, 24, 24)
|
|
|
|
Estimated max dynamical RAM per process > 3.35 MB
|
|
|
|
The potential is recalculated from file :
|
|
/home/gcistaro/codes/q-e-kcw/tempdir/kcw/q2/Si.save/charge-density
|
|
|
|
Starting wfcs are 8 atomic wfcs
|
|
|
|
Band Structure Calculation
|
|
Davidson diagonalization with overlap
|
|
|
|
ethr = 1.25E-10, avg # of iterations = 10.0
|
|
|
|
total cpu time spent up to now is -1.0 secs
|
|
|
|
End of band structure calculation
|
|
|
|
------ SPIN UP ------------
|
|
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 411 PWs) bands (ev):
|
|
|
|
-5.7058 6.3432 6.3432 6.3432 8.7374 8.7374 8.7374
|
|
|
|
k =-0.5000 0.5000-0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 0.5000-0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 0.0000-0.0000 0.0000 ( 411 PWs) bands (ev):
|
|
|
|
-5.7058 6.3432 6.3432 6.3432 8.7374 8.7374 8.7374
|
|
|
|
k = 0.0000-1.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k =-0.5000-0.5000-0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k =-0.5000-0.5000-0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k =-1.0000-0.0000-1.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k =-0.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k =-1.0000 1.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k = 0.0000 0.0000 1.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k =-0.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
------ SPIN DOWN ----------
|
|
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 411 PWs) bands (ev):
|
|
|
|
-5.7058 6.3432 6.3432 6.3432 8.7374 8.7374 8.7374
|
|
|
|
k =-0.5000 0.5000-0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 0.5000-0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 0.0000-0.0000 0.0000 ( 411 PWs) bands (ev):
|
|
|
|
-5.7058 6.3432 6.3432 6.3432 8.7374 8.7374 8.7374
|
|
|
|
k = 0.0000-1.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k =-0.5000-0.5000-0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k =-0.5000-0.5000-0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k =-1.0000-0.0000-1.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k =-0.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k =-1.0000 1.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k = 0.0000 0.0000 1.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k =-0.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
highest occupied, lowest unoccupied level (ev): 6.3432 6.7657
|
|
|
|
Writing all to output data dir /home/gcistaro/codes/q-e-kcw/tempdir/kcw/q2/Si.save/ :
|
|
XML data file, pseudopotentials, collected wavefunctions
|
|
|
|
INFO: NSCF calculation DONE
|
|
|
|
|
|
iter # 1 total cpu time : 8.9 secs av.it.: 12.2
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.825E-06
|
|
|
|
iter # 2 total cpu time : 9.0 secs av.it.: 11.7
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.355E-06
|
|
|
|
iter # 3 total cpu time : 9.1 secs av.it.: 11.3
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.495E-11
|
|
|
|
iter # 4 total cpu time : 9.1 secs av.it.: 10.1
|
|
thresh= 8.657E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.179E-12
|
|
|
|
iter # 5 total cpu time : 9.2 secs av.it.: 10.8
|
|
thresh= 1.476E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.303E-13
|
|
|
|
iter # 6 total cpu time : 9.3 secs av.it.: 11.0
|
|
thresh= 5.747E-09 alpha_mix = 0.700 |ddv_scf|^2 = 3.329E-14
|
|
|
|
iter # 7 total cpu time : 9.3 secs av.it.: 10.5
|
|
thresh= 1.825E-09 alpha_mix = 0.700 |ddv_scf|^2 = 3.239E-16
|
|
|
|
iter # 8 total cpu time : 9.4 secs av.it.: 11.0
|
|
thresh= 1.800E-10 alpha_mix = 0.700 |ddv_scf|^2 = 4.466E-18
|
|
|
|
iter # 9 total cpu time : 9.4 secs av.it.: 10.4
|
|
thresh= 2.113E-11 alpha_mix = 0.700 |ddv_scf|^2 = 1.511E-19
|
|
|
|
iq = 2 iwann = 6 rPi_q = 0.03045658 0.00000000 uPi_q = 0.09338621 0.00000000 SH_q = 0.05865324 -0.00000000
|
|
|
|
Start LR calculation for the wannier # 7 iq = 2 spin = 1
|
|
|
|
SYM : number of symmetry for iwann = 7 : 2 (out of 48 )
|
|
SYM : iwann= 7 iq = 2 weight = 0.12500000
|
|
|
|
G-vector sticks info
|
|
--------------------
|
|
sticks: dense smooth PW G-vecs: dense smooth PW
|
|
Sum 295 295 109 3287 3287 725
|
|
|
|
Using Slab Decomposition
|
|
|
|
|
|
Title:
|
|
KCW Silicon screen
|
|
|
|
|
|
bravais-lattice index = 2
|
|
lattice parameter (alat) = 10.2631 a.u.
|
|
unit-cell volume = 270.2564 (a.u.)^3
|
|
number of atoms/cell = 2
|
|
number of atomic types = 1
|
|
number of electrons = 8.00 (up: 4.00, down: 4.00)
|
|
number of Kohn-Sham states= 7
|
|
kinetic-energy cutoff = 20.0000 Ry
|
|
charge density cutoff = 80.0000 Ry
|
|
Exchange-correlation= PW
|
|
( 1 4 0 0 0 0 0)
|
|
|
|
celldm(1)= 10.263102 celldm(2)= 0.000000 celldm(3)= 0.000000
|
|
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
|
|
|
|
crystal axes: (cart. coord. in units of alat)
|
|
a(1) = ( -0.500000 0.000000 0.500000 )
|
|
a(2) = ( 0.000000 0.500000 0.500000 )
|
|
a(3) = ( -0.500000 0.500000 0.000000 )
|
|
|
|
reciprocal axes: (cart. coord. in units 2 pi/alat)
|
|
b(1) = ( -1.000000 -1.000000 1.000000 )
|
|
b(2) = ( 1.000000 1.000000 1.000000 )
|
|
b(3) = ( -1.000000 1.000000 -1.000000 )
|
|
|
|
|
|
PseudoPot. # 1 for Si read from file:
|
|
/home/gcistaro/codes/q-e-kcw/pseudo/Si.upf
|
|
MD5 check sum: 9e2d726316af3d4752eea8ab0afbb951
|
|
Pseudo is Norm-conserving + core correction, Zval = 4.0
|
|
Generated using ONCVPSP code by D. R. Hamann
|
|
Using radial grid of 1510 points, 6 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 0
|
|
l(3) = 1
|
|
l(4) = 1
|
|
l(5) = 2
|
|
l(6) = 2
|
|
|
|
atomic species valence mass pseudopotential
|
|
Si 4.00 28.08500 Si( 1.00)
|
|
|
|
Starting magnetic structure
|
|
atomic species magnetization
|
|
Si 0.000
|
|
|
|
2 Sym. Ops. (no inversion) found
|
|
|
|
|
|
|
|
Cartesian axes
|
|
|
|
site n. atom positions (alat units)
|
|
1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
|
|
2 Si tau( 2) = ( -0.2500000 0.2500000 0.2500000 )
|
|
|
|
number of k points= 12
|
|
cart. coord. in units 2pi/alat
|
|
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.1250000
|
|
k( 2) = ( -0.5000000 0.5000000 -0.5000000), wk = 0.0000000
|
|
k( 3) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.1250000
|
|
k( 4) = ( 0.0000000 -0.0000000 0.0000000), wk = 0.0000000
|
|
k( 5) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.2500000
|
|
k( 6) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0000000
|
|
k( 7) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.2500000
|
|
k( 8) = ( -1.0000000 -0.0000000 -1.0000000), wk = 0.0000000
|
|
k( 9) = ( -0.5000000 0.5000000 0.5000000), wk = 0.1250000
|
|
k( 10) = ( -1.0000000 1.0000000 0.0000000), wk = 0.0000000
|
|
k( 11) = ( 0.0000000 0.0000000 1.0000000), wk = 0.1250000
|
|
k( 12) = ( -0.5000000 0.5000000 0.5000000), wk = 0.0000000
|
|
|
|
Dense grid: 3287 G-vectors FFT dimensions: ( 24, 24, 24)
|
|
|
|
Estimated max dynamical RAM per process > 3.35 MB
|
|
|
|
The potential is recalculated from file :
|
|
/home/gcistaro/codes/q-e-kcw/tempdir/kcw/q2/Si.save/charge-density
|
|
|
|
Starting wfcs are 8 atomic wfcs
|
|
|
|
Band Structure Calculation
|
|
Davidson diagonalization with overlap
|
|
|
|
ethr = 1.25E-10, avg # of iterations = 10.0
|
|
|
|
total cpu time spent up to now is -1.0 secs
|
|
|
|
End of band structure calculation
|
|
|
|
------ SPIN UP ------------
|
|
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 411 PWs) bands (ev):
|
|
|
|
-5.7058 6.3432 6.3432 6.3432 8.7374 8.7374 8.7374
|
|
|
|
k =-0.5000 0.5000-0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 0.5000-0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 0.0000-0.0000 0.0000 ( 411 PWs) bands (ev):
|
|
|
|
-5.7058 6.3432 6.3432 6.3432 8.7374 8.7374 8.7374
|
|
|
|
k = 0.0000-1.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k =-0.5000-0.5000-0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k =-0.5000-0.5000-0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k =-1.0000-0.0000-1.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k =-0.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k =-1.0000 1.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k = 0.0000 0.0000 1.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k =-0.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
------ SPIN DOWN ----------
|
|
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 411 PWs) bands (ev):
|
|
|
|
-5.7058 6.3432 6.3432 6.3432 8.7374 8.7374 8.7374
|
|
|
|
k =-0.5000 0.5000-0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 0.5000-0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 0.0000-0.0000 0.0000 ( 411 PWs) bands (ev):
|
|
|
|
-5.7058 6.3432 6.3432 6.3432 8.7374 8.7374 8.7374
|
|
|
|
k = 0.0000-1.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k =-0.5000-0.5000-0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k =-0.5000-0.5000-0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k =-1.0000-0.0000-1.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k =-0.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k =-1.0000 1.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k = 0.0000 0.0000 1.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k =-0.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
highest occupied, lowest unoccupied level (ev): 6.3432 6.7657
|
|
|
|
Writing all to output data dir /home/gcistaro/codes/q-e-kcw/tempdir/kcw/q2/Si.save/ :
|
|
XML data file, pseudopotentials, collected wavefunctions
|
|
|
|
INFO: NSCF calculation DONE
|
|
|
|
|
|
iter # 1 total cpu time : 9.7 secs av.it.: 11.7
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.555E-07
|
|
|
|
iter # 2 total cpu time : 9.8 secs av.it.: 11.9
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.935E-06
|
|
|
|
iter # 3 total cpu time : 9.9 secs av.it.: 11.5
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.222E-09
|
|
|
|
iter # 4 total cpu time : 9.9 secs av.it.: 10.8
|
|
thresh= 5.676E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.000E-11
|
|
|
|
iter # 5 total cpu time : 10.0 secs av.it.: 10.8
|
|
thresh= 4.473E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.111E-12
|
|
|
|
iter # 6 total cpu time : 10.1 secs av.it.: 11.5
|
|
thresh= 1.453E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.054E-14
|
|
|
|
iter # 7 total cpu time : 10.1 secs av.it.: 11.6
|
|
thresh= 2.014E-09 alpha_mix = 0.700 |ddv_scf|^2 = 3.890E-15
|
|
|
|
iter # 8 total cpu time : 10.2 secs av.it.: 11.8
|
|
thresh= 6.237E-10 alpha_mix = 0.700 |ddv_scf|^2 = 1.396E-15
|
|
|
|
iter # 9 total cpu time : 10.3 secs av.it.: 11.6
|
|
thresh= 3.736E-10 alpha_mix = 0.700 |ddv_scf|^2 = 2.612E-16
|
|
|
|
iter # 10 total cpu time : 10.3 secs av.it.: 11.2
|
|
thresh= 1.616E-10 alpha_mix = 0.700 |ddv_scf|^2 = 5.407E-17
|
|
|
|
iter # 11 total cpu time : 10.4 secs av.it.: 10.9
|
|
thresh= 7.354E-11 alpha_mix = 0.700 |ddv_scf|^2 = 3.773E-18
|
|
|
|
iter # 12 total cpu time : 10.5 secs av.it.: 11.5
|
|
thresh= 1.942E-11 alpha_mix = 0.700 |ddv_scf|^2 = 9.774E-19
|
|
|
|
iq = 2 iwann = 7 rPi_q = -0.00000704 0.00000000 uPi_q = 0.00568017 0.00000000 SH_q = 0.00612297 0.00000000
|
|
|
|
Start LR calculation for the wannier # 8 iq = 2 spin = 1
|
|
|
|
SYM : number of symmetry for iwann = 8 : 2 (out of 48 )
|
|
SYM : iwann= 8 iq = 2 weight = 0.25000000
|
|
|
|
G-vector sticks info
|
|
--------------------
|
|
sticks: dense smooth PW G-vecs: dense smooth PW
|
|
Sum 295 295 109 3287 3287 749
|
|
|
|
Using Slab Decomposition
|
|
|
|
|
|
Title:
|
|
KCW Silicon screen
|
|
|
|
|
|
bravais-lattice index = 2
|
|
lattice parameter (alat) = 10.2631 a.u.
|
|
unit-cell volume = 270.2564 (a.u.)^3
|
|
number of atoms/cell = 2
|
|
number of atomic types = 1
|
|
number of electrons = 8.00 (up: 4.00, down: 4.00)
|
|
number of Kohn-Sham states= 7
|
|
kinetic-energy cutoff = 20.0000 Ry
|
|
charge density cutoff = 80.0000 Ry
|
|
Exchange-correlation= PW
|
|
( 1 4 0 0 0 0 0)
|
|
|
|
celldm(1)= 10.263102 celldm(2)= 0.000000 celldm(3)= 0.000000
|
|
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
|
|
|
|
crystal axes: (cart. coord. in units of alat)
|
|
a(1) = ( -0.500000 0.000000 0.500000 )
|
|
a(2) = ( 0.000000 0.500000 0.500000 )
|
|
a(3) = ( -0.500000 0.500000 0.000000 )
|
|
|
|
reciprocal axes: (cart. coord. in units 2 pi/alat)
|
|
b(1) = ( -1.000000 -1.000000 1.000000 )
|
|
b(2) = ( 1.000000 1.000000 1.000000 )
|
|
b(3) = ( -1.000000 1.000000 -1.000000 )
|
|
|
|
|
|
PseudoPot. # 1 for Si read from file:
|
|
/home/gcistaro/codes/q-e-kcw/pseudo/Si.upf
|
|
MD5 check sum: 9e2d726316af3d4752eea8ab0afbb951
|
|
Pseudo is Norm-conserving + core correction, Zval = 4.0
|
|
Generated using ONCVPSP code by D. R. Hamann
|
|
Using radial grid of 1510 points, 6 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 0
|
|
l(3) = 1
|
|
l(4) = 1
|
|
l(5) = 2
|
|
l(6) = 2
|
|
|
|
atomic species valence mass pseudopotential
|
|
Si 4.00 28.08500 Si( 1.00)
|
|
|
|
Starting magnetic structure
|
|
atomic species magnetization
|
|
Si 0.000
|
|
|
|
2 Sym. Ops. (no inversion) found
|
|
|
|
|
|
|
|
Cartesian axes
|
|
|
|
site n. atom positions (alat units)
|
|
1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
|
|
2 Si tau( 2) = ( -0.2500000 0.2500000 0.2500000 )
|
|
|
|
number of k points= 16
|
|
cart. coord. in units 2pi/alat
|
|
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.1250000
|
|
k( 2) = ( -0.5000000 0.5000000 -0.5000000), wk = 0.0000000
|
|
k( 3) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.1250000
|
|
k( 4) = ( 0.0000000 -0.0000000 0.0000000), wk = 0.0000000
|
|
k( 5) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.1250000
|
|
k( 6) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0000000
|
|
k( 7) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.1250000
|
|
k( 8) = ( -1.0000000 -0.0000000 -1.0000000), wk = 0.0000000
|
|
k( 9) = ( -0.5000000 -0.5000000 0.5000000), wk = 0.1250000
|
|
k( 10) = ( -1.0000000 -0.0000000 0.0000000), wk = 0.0000000
|
|
k( 11) = ( -0.5000000 0.5000000 0.5000000), wk = 0.1250000
|
|
k( 12) = ( -1.0000000 1.0000000 0.0000000), wk = 0.0000000
|
|
k( 13) = ( -1.0000000 0.0000000 0.0000000), wk = 0.1250000
|
|
k( 14) = ( -1.5000000 0.5000000 -0.5000000), wk = 0.0000000
|
|
k( 15) = ( 0.0000000 0.0000000 1.0000000), wk = 0.1250000
|
|
k( 16) = ( -0.5000000 0.5000000 0.5000000), wk = 0.0000000
|
|
|
|
Dense grid: 3287 G-vectors FFT dimensions: ( 24, 24, 24)
|
|
|
|
Estimated max dynamical RAM per process > 3.35 MB
|
|
|
|
The potential is recalculated from file :
|
|
/home/gcistaro/codes/q-e-kcw/tempdir/kcw/q2/Si.save/charge-density
|
|
|
|
Starting wfcs are 8 atomic wfcs
|
|
|
|
Band Structure Calculation
|
|
Davidson diagonalization with overlap
|
|
|
|
ethr = 1.25E-10, avg # of iterations = 10.1
|
|
|
|
total cpu time spent up to now is -1.0 secs
|
|
|
|
End of band structure calculation
|
|
|
|
------ SPIN UP ------------
|
|
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 411 PWs) bands (ev):
|
|
|
|
-5.7058 6.3432 6.3432 6.3432 8.7374 8.7374 8.7374
|
|
|
|
k =-0.5000 0.5000-0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 0.5000-0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 0.0000-0.0000 0.0000 ( 411 PWs) bands (ev):
|
|
|
|
-5.7058 6.3432 6.3432 6.3432 8.7374 8.7374 8.7374
|
|
|
|
k = 0.0000-1.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k =-0.5000-0.5000-0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k =-0.5000-0.5000-0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k =-1.0000-0.0000-1.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k =-0.5000-0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k =-1.0000-0.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k =-0.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k =-1.0000 1.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k =-1.0000 0.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k =-1.5000 0.5000-0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 0.0000 0.0000 1.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k =-0.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
------ SPIN DOWN ----------
|
|
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 411 PWs) bands (ev):
|
|
|
|
-5.7058 6.3432 6.3432 6.3432 8.7374 8.7374 8.7374
|
|
|
|
k =-0.5000 0.5000-0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 0.5000-0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 0.0000-0.0000 0.0000 ( 411 PWs) bands (ev):
|
|
|
|
-5.7058 6.3432 6.3432 6.3432 8.7374 8.7374 8.7374
|
|
|
|
k = 0.0000-1.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k =-0.5000-0.5000-0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k =-0.5000-0.5000-0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k =-1.0000-0.0000-1.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k =-0.5000-0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k =-1.0000-0.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k =-0.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k =-1.0000 1.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k =-1.0000 0.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k =-1.5000 0.5000-0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 0.0000 0.0000 1.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k =-0.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
highest occupied, lowest unoccupied level (ev): 6.3432 6.7657
|
|
|
|
Writing all to output data dir /home/gcistaro/codes/q-e-kcw/tempdir/kcw/q2/Si.save/ :
|
|
XML data file, pseudopotentials, collected wavefunctions
|
|
|
|
INFO: NSCF calculation DONE
|
|
|
|
|
|
iter # 1 total cpu time : 10.9 secs av.it.: 12.3
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.825E-06
|
|
|
|
iter # 2 total cpu time : 10.9 secs av.it.: 12.4
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.355E-06
|
|
|
|
iter # 3 total cpu time : 11.0 secs av.it.: 11.9
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.507E-11
|
|
|
|
iter # 4 total cpu time : 11.1 secs av.it.: 10.9
|
|
thresh= 8.664E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.928E-12
|
|
|
|
iter # 5 total cpu time : 11.2 secs av.it.: 11.7
|
|
thresh= 1.711E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.160E-12
|
|
|
|
iter # 6 total cpu time : 11.3 secs av.it.: 10.8
|
|
thresh= 2.040E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.655E-13
|
|
|
|
iter # 7 total cpu time : 11.4 secs av.it.: 11.4
|
|
thresh= 6.823E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.544E-14
|
|
|
|
iter # 8 total cpu time : 11.5 secs av.it.: 11.2
|
|
thresh= 1.595E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.166E-16
|
|
|
|
iter # 9 total cpu time : 11.6 secs av.it.: 11.4
|
|
thresh= 1.472E-10 alpha_mix = 0.700 |ddv_scf|^2 = 2.927E-17
|
|
|
|
iter # 10 total cpu time : 11.6 secs av.it.: 11.6
|
|
thresh= 5.410E-11 alpha_mix = 0.700 |ddv_scf|^2 = 2.239E-19
|
|
|
|
iq = 2 iwann = 8 rPi_q = 0.02030442 0.00000000 uPi_q = 0.06225755 0.00000000 SH_q = 0.03910219 -0.00000000
|
|
|
|
|
|
==============================================================================
|
|
Calculation of q = 0.5000000 0.5000000 0.5000000 [Cart ]
|
|
Calculation of q = 0.0000000 0.5000000 0.0000000 [Cryst]
|
|
==============================================================================
|
|
|
|
INFO: prepare_q DONE
|
|
|
|
INFO: rhowan_q(r) RETRIEVED
|
|
|
|
|
|
Start LR calculation for the wannier # 1 iq = 3 spin = 1
|
|
|
|
SYM : number of symmetry for iwann = 1 : 6 (out of 48 )
|
|
SYM : iwann= 1 iq = 3 weight = 0.12500000
|
|
|
|
G-vector sticks info
|
|
--------------------
|
|
sticks: dense smooth PW G-vecs: dense smooth PW
|
|
Sum 295 295 109 3287 3287 749
|
|
|
|
Using Slab Decomposition
|
|
|
|
|
|
Title:
|
|
KCW Silicon screen
|
|
|
|
|
|
bravais-lattice index = 2
|
|
lattice parameter (alat) = 10.2631 a.u.
|
|
unit-cell volume = 270.2564 (a.u.)^3
|
|
number of atoms/cell = 2
|
|
number of atomic types = 1
|
|
number of electrons = 8.00 (up: 4.00, down: 4.00)
|
|
number of Kohn-Sham states= 7
|
|
kinetic-energy cutoff = 20.0000 Ry
|
|
charge density cutoff = 80.0000 Ry
|
|
Exchange-correlation= PW
|
|
( 1 4 0 0 0 0 0)
|
|
|
|
celldm(1)= 10.263102 celldm(2)= 0.000000 celldm(3)= 0.000000
|
|
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
|
|
|
|
crystal axes: (cart. coord. in units of alat)
|
|
a(1) = ( -0.500000 0.000000 0.500000 )
|
|
a(2) = ( 0.000000 0.500000 0.500000 )
|
|
a(3) = ( -0.500000 0.500000 0.000000 )
|
|
|
|
reciprocal axes: (cart. coord. in units 2 pi/alat)
|
|
b(1) = ( -1.000000 -1.000000 1.000000 )
|
|
b(2) = ( 1.000000 1.000000 1.000000 )
|
|
b(3) = ( -1.000000 1.000000 -1.000000 )
|
|
|
|
|
|
PseudoPot. # 1 for Si read from file:
|
|
/home/gcistaro/codes/q-e-kcw/pseudo/Si.upf
|
|
MD5 check sum: 9e2d726316af3d4752eea8ab0afbb951
|
|
Pseudo is Norm-conserving + core correction, Zval = 4.0
|
|
Generated using ONCVPSP code by D. R. Hamann
|
|
Using radial grid of 1510 points, 6 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 0
|
|
l(3) = 1
|
|
l(4) = 1
|
|
l(5) = 2
|
|
l(6) = 2
|
|
|
|
atomic species valence mass pseudopotential
|
|
Si 4.00 28.08500 Si( 1.00)
|
|
|
|
Starting magnetic structure
|
|
atomic species magnetization
|
|
Si 0.000
|
|
|
|
6 Sym. Ops. (no inversion) found
|
|
|
|
|
|
|
|
Cartesian axes
|
|
|
|
site n. atom positions (alat units)
|
|
1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
|
|
2 Si tau( 2) = ( -0.2500000 0.2500000 0.2500000 )
|
|
|
|
number of k points= 8
|
|
cart. coord. in units 2pi/alat
|
|
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.1250000
|
|
k( 2) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0000000
|
|
k( 3) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.3750000
|
|
k( 4) = ( 1.0000000 -0.0000000 1.0000000), wk = 0.0000000
|
|
k( 5) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.3750000
|
|
k( 6) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0000000
|
|
k( 7) = ( 0.5000000 0.5000000 0.5000000), wk = 0.1250000
|
|
k( 8) = ( 1.0000000 1.0000000 1.0000000), wk = 0.0000000
|
|
|
|
Dense grid: 3287 G-vectors FFT dimensions: ( 24, 24, 24)
|
|
|
|
Estimated max dynamical RAM per process > 3.35 MB
|
|
|
|
The potential is recalculated from file :
|
|
/home/gcistaro/codes/q-e-kcw/tempdir/kcw/q3/Si.save/charge-density
|
|
|
|
Starting wfcs are 8 atomic wfcs
|
|
|
|
Band Structure Calculation
|
|
Davidson diagonalization with overlap
|
|
|
|
ethr = 1.25E-10, avg # of iterations = 9.8
|
|
|
|
total cpu time spent up to now is -1.0 secs
|
|
|
|
End of band structure calculation
|
|
|
|
------ SPIN UP ------------
|
|
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 411 PWs) bands (ev):
|
|
|
|
-5.7058 6.3432 6.3432 6.3432 8.7374 8.7374 8.7374
|
|
|
|
k = 0.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 0.5000-0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 1.0000-0.0000 1.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k = 0.0000-1.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k = 0.5000-0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 0.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 1.0000 1.0000 1.0000 ( 411 PWs) bands (ev):
|
|
|
|
-5.7058 6.3432 6.3432 6.3432 8.7374 8.7374 8.7374
|
|
|
|
------ SPIN DOWN ----------
|
|
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 411 PWs) bands (ev):
|
|
|
|
-5.7058 6.3432 6.3432 6.3432 8.7374 8.7374 8.7374
|
|
|
|
k = 0.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 0.5000-0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 1.0000-0.0000 1.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k = 0.0000-1.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k = 0.5000-0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 0.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 1.0000 1.0000 1.0000 ( 411 PWs) bands (ev):
|
|
|
|
-5.7058 6.3432 6.3432 6.3432 8.7374 8.7374 8.7374
|
|
|
|
highest occupied, lowest unoccupied level (ev): 6.3432 6.7657
|
|
|
|
Writing all to output data dir /home/gcistaro/codes/q-e-kcw/tempdir/kcw/q3/Si.save/ :
|
|
XML data file, pseudopotentials, collected wavefunctions
|
|
|
|
INFO: NSCF calculation DONE
|
|
|
|
|
|
iter # 1 total cpu time : 11.8 secs av.it.: 11.6
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.579E-05
|
|
|
|
iter # 2 total cpu time : 11.9 secs av.it.: 12.5
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 8.514E-05
|
|
|
|
iter # 3 total cpu time : 11.9 secs av.it.: 12.1
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.211E-09
|
|
|
|
iter # 4 total cpu time : 12.0 secs av.it.: 10.4
|
|
thresh= 4.702E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.058E-10
|
|
|
|
iter # 5 total cpu time : 12.0 secs av.it.: 10.6
|
|
thresh= 1.434E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.232E-12
|
|
|
|
iter # 6 total cpu time : 12.1 secs av.it.: 11.4
|
|
thresh= 2.287E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.100E-13
|
|
|
|
iter # 7 total cpu time : 12.1 secs av.it.: 10.9
|
|
thresh= 3.317E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.123E-14
|
|
|
|
iter # 8 total cpu time : 12.2 secs av.it.: 11.1
|
|
thresh= 1.060E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.233E-16
|
|
|
|
iter # 9 total cpu time : 12.2 secs av.it.: 11.5
|
|
thresh= 1.494E-10 alpha_mix = 0.700 |ddv_scf|^2 = 2.225E-17
|
|
|
|
iter # 10 total cpu time : 12.3 secs av.it.: 11.8
|
|
thresh= 4.717E-11 alpha_mix = 0.700 |ddv_scf|^2 = 1.904E-18
|
|
|
|
iter # 11 total cpu time : 12.3 secs av.it.: 11.8
|
|
thresh= 1.380E-11 alpha_mix = 0.700 |ddv_scf|^2 = 2.682E-19
|
|
|
|
iq = 3 iwann = 1 rPi_q = 0.00998932 0.00000000 uPi_q = 0.05952885 -0.00000000 SH_q = 0.03746805 0.00000000
|
|
|
|
Start LR calculation for the wannier # 2 iq = 3 spin = 1
|
|
|
|
SYM : number of symmetry for iwann = 2 : 6 (out of 48 )
|
|
SYM : iwann= 2 iq = 3 weight = 0.37500000
|
|
|
|
G-vector sticks info
|
|
--------------------
|
|
sticks: dense smooth PW G-vecs: dense smooth PW
|
|
Sum 295 295 109 3287 3287 749
|
|
|
|
Using Slab Decomposition
|
|
|
|
|
|
Title:
|
|
KCW Silicon screen
|
|
|
|
|
|
bravais-lattice index = 2
|
|
lattice parameter (alat) = 10.2631 a.u.
|
|
unit-cell volume = 270.2564 (a.u.)^3
|
|
number of atoms/cell = 2
|
|
number of atomic types = 1
|
|
number of electrons = 8.00 (up: 4.00, down: 4.00)
|
|
number of Kohn-Sham states= 7
|
|
kinetic-energy cutoff = 20.0000 Ry
|
|
charge density cutoff = 80.0000 Ry
|
|
Exchange-correlation= PW
|
|
( 1 4 0 0 0 0 0)
|
|
|
|
celldm(1)= 10.263102 celldm(2)= 0.000000 celldm(3)= 0.000000
|
|
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
|
|
|
|
crystal axes: (cart. coord. in units of alat)
|
|
a(1) = ( -0.500000 0.000000 0.500000 )
|
|
a(2) = ( 0.000000 0.500000 0.500000 )
|
|
a(3) = ( -0.500000 0.500000 0.000000 )
|
|
|
|
reciprocal axes: (cart. coord. in units 2 pi/alat)
|
|
b(1) = ( -1.000000 -1.000000 1.000000 )
|
|
b(2) = ( 1.000000 1.000000 1.000000 )
|
|
b(3) = ( -1.000000 1.000000 -1.000000 )
|
|
|
|
|
|
PseudoPot. # 1 for Si read from file:
|
|
/home/gcistaro/codes/q-e-kcw/pseudo/Si.upf
|
|
MD5 check sum: 9e2d726316af3d4752eea8ab0afbb951
|
|
Pseudo is Norm-conserving + core correction, Zval = 4.0
|
|
Generated using ONCVPSP code by D. R. Hamann
|
|
Using radial grid of 1510 points, 6 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 0
|
|
l(3) = 1
|
|
l(4) = 1
|
|
l(5) = 2
|
|
l(6) = 2
|
|
|
|
atomic species valence mass pseudopotential
|
|
Si 4.00 28.08500 Si( 1.00)
|
|
|
|
Starting magnetic structure
|
|
atomic species magnetization
|
|
Si 0.000
|
|
|
|
6 Sym. Ops. (no inversion) found
|
|
|
|
|
|
|
|
Cartesian axes
|
|
|
|
site n. atom positions (alat units)
|
|
1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
|
|
2 Si tau( 2) = ( -0.2500000 0.2500000 0.2500000 )
|
|
|
|
number of k points= 12
|
|
cart. coord. in units 2pi/alat
|
|
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.1250000
|
|
k( 2) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0000000
|
|
k( 3) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.1250000
|
|
k( 4) = ( 1.0000000 -0.0000000 1.0000000), wk = 0.0000000
|
|
k( 5) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.1250000
|
|
k( 6) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0000000
|
|
k( 7) = ( 0.5000000 0.5000000 0.5000000), wk = 0.1250000
|
|
k( 8) = ( 1.0000000 1.0000000 1.0000000), wk = 0.0000000
|
|
k( 9) = ( -0.5000000 -0.5000000 0.5000000), wk = 0.2500000
|
|
k( 10) = ( -0.0000000 -0.0000000 1.0000000), wk = 0.0000000
|
|
k( 11) = ( 0.0000000 0.0000000 1.0000000), wk = 0.2500000
|
|
k( 12) = ( 0.5000000 0.5000000 1.5000000), wk = 0.0000000
|
|
|
|
Dense grid: 3287 G-vectors FFT dimensions: ( 24, 24, 24)
|
|
|
|
Estimated max dynamical RAM per process > 3.35 MB
|
|
|
|
The potential is recalculated from file :
|
|
/home/gcistaro/codes/q-e-kcw/tempdir/kcw/q3/Si.save/charge-density
|
|
|
|
Starting wfcs are 8 atomic wfcs
|
|
|
|
Band Structure Calculation
|
|
Davidson diagonalization with overlap
|
|
|
|
ethr = 1.25E-10, avg # of iterations = 10.0
|
|
|
|
total cpu time spent up to now is -1.0 secs
|
|
|
|
End of band structure calculation
|
|
|
|
------ SPIN UP ------------
|
|
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 411 PWs) bands (ev):
|
|
|
|
-5.7058 6.3432 6.3432 6.3432 8.7374 8.7374 8.7374
|
|
|
|
k = 0.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 0.5000-0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 1.0000-0.0000 1.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k = 0.0000-1.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k = 0.5000-0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 0.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 1.0000 1.0000 1.0000 ( 411 PWs) bands (ev):
|
|
|
|
-5.7058 6.3432 6.3432 6.3432 8.7374 8.7374 8.7374
|
|
|
|
k =-0.5000-0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k =-0.0000-0.0000 1.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k = 0.0000 0.0000 1.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k = 0.5000 0.5000 1.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
------ SPIN DOWN ----------
|
|
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 411 PWs) bands (ev):
|
|
|
|
-5.7058 6.3432 6.3432 6.3432 8.7374 8.7374 8.7374
|
|
|
|
k = 0.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 0.5000-0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 1.0000-0.0000 1.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k = 0.0000-1.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k = 0.5000-0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 0.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 1.0000 1.0000 1.0000 ( 411 PWs) bands (ev):
|
|
|
|
-5.7058 6.3432 6.3432 6.3432 8.7374 8.7374 8.7374
|
|
|
|
k =-0.5000-0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k =-0.0000-0.0000 1.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k = 0.0000 0.0000 1.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k = 0.5000 0.5000 1.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
highest occupied, lowest unoccupied level (ev): 6.3432 6.7657
|
|
|
|
Writing all to output data dir /home/gcistaro/codes/q-e-kcw/tempdir/kcw/q3/Si.save/ :
|
|
XML data file, pseudopotentials, collected wavefunctions
|
|
|
|
INFO: NSCF calculation DONE
|
|
|
|
|
|
iter # 1 total cpu time : 12.6 secs av.it.: 11.9
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.907E-06
|
|
|
|
iter # 2 total cpu time : 12.7 secs av.it.: 11.8
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.101E-06
|
|
|
|
iter # 3 total cpu time : 12.8 secs av.it.: 11.6
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.045E-09
|
|
|
|
iter # 4 total cpu time : 12.8 secs av.it.: 10.2
|
|
thresh= 3.233E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.684E-11
|
|
|
|
iter # 5 total cpu time : 12.9 secs av.it.: 10.2
|
|
thresh= 5.181E-08 alpha_mix = 0.700 |ddv_scf|^2 = 8.250E-13
|
|
|
|
iter # 6 total cpu time : 13.0 secs av.it.: 11.2
|
|
thresh= 9.083E-09 alpha_mix = 0.700 |ddv_scf|^2 = 4.985E-14
|
|
|
|
iter # 7 total cpu time : 13.0 secs av.it.: 11.4
|
|
thresh= 2.233E-09 alpha_mix = 0.700 |ddv_scf|^2 = 7.851E-16
|
|
|
|
iter # 8 total cpu time : 13.1 secs av.it.: 11.8
|
|
thresh= 2.802E-10 alpha_mix = 0.700 |ddv_scf|^2 = 1.180E-15
|
|
|
|
iter # 9 total cpu time : 13.2 secs av.it.: 10.8
|
|
thresh= 3.436E-10 alpha_mix = 0.700 |ddv_scf|^2 = 3.060E-16
|
|
|
|
iter # 10 total cpu time : 13.2 secs av.it.: 11.7
|
|
thresh= 1.749E-10 alpha_mix = 0.700 |ddv_scf|^2 = 2.441E-18
|
|
|
|
iter # 11 total cpu time : 13.3 secs av.it.: 11.4
|
|
thresh= 1.562E-11 alpha_mix = 0.700 |ddv_scf|^2 = 1.513E-19
|
|
|
|
iq = 3 iwann = 2 rPi_q = 0.07280192 0.00000000 uPi_q = 0.19447611 -0.00000000 SH_q = 0.12108477 -0.00000000
|
|
|
|
Start LR calculation for the wannier # 3 iq = 3 spin = 1
|
|
|
|
SYM : iq = 3 NOT DONE for WF = 3 as bz2ibz is -1
|
|
|
|
Start LR calculation for the wannier # 4 iq = 3 spin = 1
|
|
|
|
SYM : iq = 3 NOT DONE for WF = 4 as bz2ibz is -1
|
|
|
|
Start LR calculation for the wannier # 5 iq = 3 spin = 1
|
|
|
|
SYM : number of symmetry for iwann = 5 : 2 (out of 48 )
|
|
SYM : iwann= 5 iq = 3 weight = 0.12500000
|
|
|
|
G-vector sticks info
|
|
--------------------
|
|
sticks: dense smooth PW G-vecs: dense smooth PW
|
|
Sum 295 295 109 3287 3287 749
|
|
|
|
Using Slab Decomposition
|
|
|
|
|
|
Title:
|
|
KCW Silicon screen
|
|
|
|
|
|
bravais-lattice index = 2
|
|
lattice parameter (alat) = 10.2631 a.u.
|
|
unit-cell volume = 270.2564 (a.u.)^3
|
|
number of atoms/cell = 2
|
|
number of atomic types = 1
|
|
number of electrons = 8.00 (up: 4.00, down: 4.00)
|
|
number of Kohn-Sham states= 7
|
|
kinetic-energy cutoff = 20.0000 Ry
|
|
charge density cutoff = 80.0000 Ry
|
|
Exchange-correlation= PW
|
|
( 1 4 0 0 0 0 0)
|
|
|
|
celldm(1)= 10.263102 celldm(2)= 0.000000 celldm(3)= 0.000000
|
|
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
|
|
|
|
crystal axes: (cart. coord. in units of alat)
|
|
a(1) = ( -0.500000 0.000000 0.500000 )
|
|
a(2) = ( 0.000000 0.500000 0.500000 )
|
|
a(3) = ( -0.500000 0.500000 0.000000 )
|
|
|
|
reciprocal axes: (cart. coord. in units 2 pi/alat)
|
|
b(1) = ( -1.000000 -1.000000 1.000000 )
|
|
b(2) = ( 1.000000 1.000000 1.000000 )
|
|
b(3) = ( -1.000000 1.000000 -1.000000 )
|
|
|
|
|
|
PseudoPot. # 1 for Si read from file:
|
|
/home/gcistaro/codes/q-e-kcw/pseudo/Si.upf
|
|
MD5 check sum: 9e2d726316af3d4752eea8ab0afbb951
|
|
Pseudo is Norm-conserving + core correction, Zval = 4.0
|
|
Generated using ONCVPSP code by D. R. Hamann
|
|
Using radial grid of 1510 points, 6 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 0
|
|
l(3) = 1
|
|
l(4) = 1
|
|
l(5) = 2
|
|
l(6) = 2
|
|
|
|
atomic species valence mass pseudopotential
|
|
Si 4.00 28.08500 Si( 1.00)
|
|
|
|
Starting magnetic structure
|
|
atomic species magnetization
|
|
Si 0.000
|
|
|
|
2 Sym. Ops. (no inversion) found
|
|
|
|
|
|
|
|
Cartesian axes
|
|
|
|
site n. atom positions (alat units)
|
|
1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
|
|
2 Si tau( 2) = ( -0.2500000 0.2500000 0.2500000 )
|
|
|
|
number of k points= 12
|
|
cart. coord. in units 2pi/alat
|
|
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.1250000
|
|
k( 2) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0000000
|
|
k( 3) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.2500000
|
|
k( 4) = ( 1.0000000 -0.0000000 1.0000000), wk = 0.0000000
|
|
k( 5) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.2500000
|
|
k( 6) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0000000
|
|
k( 7) = ( 0.5000000 0.5000000 0.5000000), wk = 0.1250000
|
|
k( 8) = ( 1.0000000 1.0000000 1.0000000), wk = 0.0000000
|
|
k( 9) = ( 0.5000000 -0.5000000 -0.5000000), wk = 0.1250000
|
|
k( 10) = ( 1.0000000 -0.0000000 -0.0000000), wk = 0.0000000
|
|
k( 11) = ( 1.0000000 0.0000000 0.0000000), wk = 0.1250000
|
|
k( 12) = ( 1.5000000 0.5000000 0.5000000), wk = 0.0000000
|
|
|
|
Dense grid: 3287 G-vectors FFT dimensions: ( 24, 24, 24)
|
|
|
|
Estimated max dynamical RAM per process > 3.35 MB
|
|
|
|
The potential is recalculated from file :
|
|
/home/gcistaro/codes/q-e-kcw/tempdir/kcw/q3/Si.save/charge-density
|
|
|
|
Starting wfcs are 8 atomic wfcs
|
|
|
|
Band Structure Calculation
|
|
Davidson diagonalization with overlap
|
|
|
|
ethr = 1.25E-10, avg # of iterations = 10.0
|
|
|
|
total cpu time spent up to now is -1.0 secs
|
|
|
|
End of band structure calculation
|
|
|
|
------ SPIN UP ------------
|
|
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 411 PWs) bands (ev):
|
|
|
|
-5.7058 6.3432 6.3432 6.3432 8.7374 8.7374 8.7374
|
|
|
|
k = 0.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 0.5000-0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 1.0000-0.0000 1.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k = 0.0000-1.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k = 0.5000-0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 0.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 1.0000 1.0000 1.0000 ( 411 PWs) bands (ev):
|
|
|
|
-5.7058 6.3432 6.3432 6.3432 8.7374 8.7374 8.7374
|
|
|
|
k = 0.5000-0.5000-0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 1.0000-0.0000-0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k = 1.0000 0.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k = 1.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
------ SPIN DOWN ----------
|
|
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 411 PWs) bands (ev):
|
|
|
|
-5.7058 6.3432 6.3432 6.3432 8.7374 8.7374 8.7374
|
|
|
|
k = 0.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 0.5000-0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 1.0000-0.0000 1.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k = 0.0000-1.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k = 0.5000-0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 0.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 1.0000 1.0000 1.0000 ( 411 PWs) bands (ev):
|
|
|
|
-5.7058 6.3432 6.3432 6.3432 8.7374 8.7374 8.7374
|
|
|
|
k = 0.5000-0.5000-0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 1.0000-0.0000-0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k = 1.0000 0.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k = 1.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
highest occupied, lowest unoccupied level (ev): 6.3432 6.7657
|
|
|
|
Writing all to output data dir /home/gcistaro/codes/q-e-kcw/tempdir/kcw/q3/Si.save/ :
|
|
XML data file, pseudopotentials, collected wavefunctions
|
|
|
|
INFO: NSCF calculation DONE
|
|
|
|
|
|
iter # 1 total cpu time : 13.6 secs av.it.: 11.7
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.554E-07
|
|
|
|
iter # 2 total cpu time : 13.6 secs av.it.: 12.0
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.935E-06
|
|
|
|
iter # 3 total cpu time : 13.7 secs av.it.: 11.5
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.222E-09
|
|
|
|
iter # 4 total cpu time : 13.8 secs av.it.: 10.8
|
|
thresh= 5.676E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.000E-11
|
|
|
|
iter # 5 total cpu time : 13.8 secs av.it.: 10.8
|
|
thresh= 4.473E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.111E-12
|
|
|
|
iter # 6 total cpu time : 13.9 secs av.it.: 11.5
|
|
thresh= 1.453E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.055E-14
|
|
|
|
iter # 7 total cpu time : 14.0 secs av.it.: 11.6
|
|
thresh= 2.014E-09 alpha_mix = 0.700 |ddv_scf|^2 = 3.897E-15
|
|
|
|
iter # 8 total cpu time : 14.0 secs av.it.: 11.7
|
|
thresh= 6.243E-10 alpha_mix = 0.700 |ddv_scf|^2 = 1.401E-15
|
|
|
|
iter # 9 total cpu time : 14.1 secs av.it.: 11.7
|
|
thresh= 3.744E-10 alpha_mix = 0.700 |ddv_scf|^2 = 2.608E-16
|
|
|
|
iter # 10 total cpu time : 14.2 secs av.it.: 11.2
|
|
thresh= 1.615E-10 alpha_mix = 0.700 |ddv_scf|^2 = 5.413E-17
|
|
|
|
iter # 11 total cpu time : 14.2 secs av.it.: 11.0
|
|
thresh= 7.358E-11 alpha_mix = 0.700 |ddv_scf|^2 = 3.773E-18
|
|
|
|
iter # 12 total cpu time : 14.3 secs av.it.: 11.5
|
|
thresh= 1.942E-11 alpha_mix = 0.700 |ddv_scf|^2 = 9.818E-19
|
|
|
|
iq = 3 iwann = 5 rPi_q = -0.00000708 0.00000000 uPi_q = 0.00567999 -0.00000000 SH_q = 0.00612285 -0.00000000
|
|
|
|
Start LR calculation for the wannier # 6 iq = 3 spin = 1
|
|
|
|
SYM : iq = 3 NOT DONE for WF = 6 as bz2ibz is -1
|
|
|
|
Start LR calculation for the wannier # 7 iq = 3 spin = 1
|
|
|
|
SYM : number of symmetry for iwann = 7 : 2 (out of 48 )
|
|
SYM : iwann= 7 iq = 3 weight = 0.25000000
|
|
|
|
G-vector sticks info
|
|
--------------------
|
|
sticks: dense smooth PW G-vecs: dense smooth PW
|
|
Sum 295 295 109 3287 3287 749
|
|
|
|
Using Slab Decomposition
|
|
|
|
|
|
Title:
|
|
KCW Silicon screen
|
|
|
|
|
|
bravais-lattice index = 2
|
|
lattice parameter (alat) = 10.2631 a.u.
|
|
unit-cell volume = 270.2564 (a.u.)^3
|
|
number of atoms/cell = 2
|
|
number of atomic types = 1
|
|
number of electrons = 8.00 (up: 4.00, down: 4.00)
|
|
number of Kohn-Sham states= 7
|
|
kinetic-energy cutoff = 20.0000 Ry
|
|
charge density cutoff = 80.0000 Ry
|
|
Exchange-correlation= PW
|
|
( 1 4 0 0 0 0 0)
|
|
|
|
celldm(1)= 10.263102 celldm(2)= 0.000000 celldm(3)= 0.000000
|
|
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
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|
|
|
crystal axes: (cart. coord. in units of alat)
|
|
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)
|
|
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 Si read from file:
|
|
/home/gcistaro/codes/q-e-kcw/pseudo/Si.upf
|
|
MD5 check sum: 9e2d726316af3d4752eea8ab0afbb951
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|
Pseudo is Norm-conserving + core correction, Zval = 4.0
|
|
Generated using ONCVPSP code by D. R. Hamann
|
|
Using radial grid of 1510 points, 6 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 0
|
|
l(3) = 1
|
|
l(4) = 1
|
|
l(5) = 2
|
|
l(6) = 2
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|
|
|
atomic species valence mass pseudopotential
|
|
Si 4.00 28.08500 Si( 1.00)
|
|
|
|
Starting magnetic structure
|
|
atomic species magnetization
|
|
Si 0.000
|
|
|
|
2 Sym. Ops. (no inversion) found
|
|
|
|
|
|
|
|
Cartesian axes
|
|
|
|
site n. atom positions (alat units)
|
|
1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
|
|
2 Si tau( 2) = ( -0.2500000 0.2500000 0.2500000 )
|
|
|
|
number of k points= 16
|
|
cart. coord. in units 2pi/alat
|
|
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.1250000
|
|
k( 2) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0000000
|
|
k( 3) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.1250000
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|
k( 4) = ( 1.0000000 -0.0000000 1.0000000), wk = 0.0000000
|
|
k( 5) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.1250000
|
|
k( 6) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0000000
|
|
k( 7) = ( 0.5000000 0.5000000 -0.5000000), wk = 0.1250000
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|
k( 8) = ( 1.0000000 1.0000000 -0.0000000), wk = 0.0000000
|
|
k( 9) = ( 0.5000000 0.5000000 0.5000000), wk = 0.1250000
|
|
k( 10) = ( 1.0000000 1.0000000 1.0000000), wk = 0.0000000
|
|
k( 11) = ( 0.5000000 -0.5000000 -0.5000000), wk = 0.1250000
|
|
k( 12) = ( 1.0000000 -0.0000000 -0.0000000), wk = 0.0000000
|
|
k( 13) = ( 1.0000000 0.0000000 0.0000000), wk = 0.1250000
|
|
k( 14) = ( 1.5000000 0.5000000 0.5000000), wk = 0.0000000
|
|
k( 15) = ( 0.0000000 0.0000000 1.0000000), wk = 0.1250000
|
|
k( 16) = ( 0.5000000 0.5000000 1.5000000), wk = 0.0000000
|
|
|
|
Dense grid: 3287 G-vectors FFT dimensions: ( 24, 24, 24)
|
|
|
|
Estimated max dynamical RAM per process > 3.35 MB
|
|
|
|
The potential is recalculated from file :
|
|
/home/gcistaro/codes/q-e-kcw/tempdir/kcw/q3/Si.save/charge-density
|
|
|
|
Starting wfcs are 8 atomic wfcs
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|
|
|
Band Structure Calculation
|
|
Davidson diagonalization with overlap
|
|
|
|
ethr = 1.25E-10, avg # of iterations = 10.1
|
|
|
|
total cpu time spent up to now is -1.0 secs
|
|
|
|
End of band structure calculation
|
|
|
|
------ SPIN UP ------------
|
|
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 411 PWs) bands (ev):
|
|
|
|
-5.7058 6.3432 6.3432 6.3432 8.7374 8.7374 8.7374
|
|
|
|
k = 0.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 0.5000-0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 1.0000-0.0000 1.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k = 0.0000-1.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k = 0.5000-0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 0.5000 0.5000-0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 1.0000 1.0000-0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k = 0.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 1.0000 1.0000 1.0000 ( 411 PWs) bands (ev):
|
|
|
|
-5.7058 6.3432 6.3432 6.3432 8.7374 8.7374 8.7374
|
|
|
|
k = 0.5000-0.5000-0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 1.0000-0.0000-0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k = 1.0000 0.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k = 1.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 0.0000 0.0000 1.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k = 0.5000 0.5000 1.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
------ SPIN DOWN ----------
|
|
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 411 PWs) bands (ev):
|
|
|
|
-5.7058 6.3432 6.3432 6.3432 8.7374 8.7374 8.7374
|
|
|
|
k = 0.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 0.5000-0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 1.0000-0.0000 1.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k = 0.0000-1.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k = 0.5000-0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 0.5000 0.5000-0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 1.0000 1.0000-0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k = 0.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 1.0000 1.0000 1.0000 ( 411 PWs) bands (ev):
|
|
|
|
-5.7058 6.3432 6.3432 6.3432 8.7374 8.7374 8.7374
|
|
|
|
k = 0.5000-0.5000-0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 1.0000-0.0000-0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k = 1.0000 0.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k = 1.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 0.0000 0.0000 1.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k = 0.5000 0.5000 1.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
highest occupied, lowest unoccupied level (ev): 6.3432 6.7657
|
|
|
|
Writing all to output data dir /home/gcistaro/codes/q-e-kcw/tempdir/kcw/q3/Si.save/ :
|
|
XML data file, pseudopotentials, collected wavefunctions
|
|
|
|
INFO: NSCF calculation DONE
|
|
|
|
|
|
iter # 1 total cpu time : 14.7 secs av.it.: 12.2
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.825E-06
|
|
|
|
iter # 2 total cpu time : 14.8 secs av.it.: 12.2
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.355E-06
|
|
|
|
iter # 3 total cpu time : 14.9 secs av.it.: 11.9
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.507E-11
|
|
|
|
iter # 4 total cpu time : 15.0 secs av.it.: 10.9
|
|
thresh= 8.664E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.919E-12
|
|
|
|
iter # 5 total cpu time : 15.1 secs av.it.: 11.7
|
|
thresh= 1.708E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.131E-12
|
|
|
|
iter # 6 total cpu time : 15.1 secs av.it.: 10.8
|
|
thresh= 2.033E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.684E-13
|
|
|
|
iter # 7 total cpu time : 15.2 secs av.it.: 11.5
|
|
thresh= 6.844E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.545E-14
|
|
|
|
iter # 8 total cpu time : 15.3 secs av.it.: 11.2
|
|
thresh= 1.595E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.165E-16
|
|
|
|
iter # 9 total cpu time : 15.4 secs av.it.: 11.4
|
|
thresh= 1.471E-10 alpha_mix = 0.700 |ddv_scf|^2 = 2.927E-17
|
|
|
|
iter # 10 total cpu time : 15.5 secs av.it.: 11.6
|
|
thresh= 5.410E-11 alpha_mix = 0.700 |ddv_scf|^2 = 2.242E-19
|
|
|
|
iq = 3 iwann = 7 rPi_q = 0.02030460 0.00000000 uPi_q = 0.06225802 0.00000000 SH_q = 0.03910244 0.00000000
|
|
|
|
Start LR calculation for the wannier # 8 iq = 3 spin = 1
|
|
|
|
SYM : iq = 3 NOT DONE for WF = 8 as bz2ibz is -1
|
|
|
|
|
|
==============================================================================
|
|
Calculation of q = 0.0000000 1.0000000 0.0000000 [Cart ]
|
|
Calculation of q = 0.0000000 0.5000000 0.5000000 [Cryst]
|
|
==============================================================================
|
|
|
|
INFO: prepare_q DONE
|
|
|
|
INFO: rhowan_q(r) RETRIEVED
|
|
|
|
|
|
Start LR calculation for the wannier # 1 iq = 4 spin = 1
|
|
|
|
SYM : number of symmetry for iwann = 1 : 6 (out of 48 )
|
|
SYM : iwann= 1 iq = 4 weight = 0.37500000
|
|
|
|
G-vector sticks info
|
|
--------------------
|
|
sticks: dense smooth PW G-vecs: dense smooth PW
|
|
Sum 295 295 109 3287 3287 749
|
|
|
|
Using Slab Decomposition
|
|
|
|
|
|
Title:
|
|
KCW Silicon screen
|
|
|
|
|
|
bravais-lattice index = 2
|
|
lattice parameter (alat) = 10.2631 a.u.
|
|
unit-cell volume = 270.2564 (a.u.)^3
|
|
number of atoms/cell = 2
|
|
number of atomic types = 1
|
|
number of electrons = 8.00 (up: 4.00, down: 4.00)
|
|
number of Kohn-Sham states= 7
|
|
kinetic-energy cutoff = 20.0000 Ry
|
|
charge density cutoff = 80.0000 Ry
|
|
Exchange-correlation= PW
|
|
( 1 4 0 0 0 0 0)
|
|
|
|
celldm(1)= 10.263102 celldm(2)= 0.000000 celldm(3)= 0.000000
|
|
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
|
|
|
|
crystal axes: (cart. coord. in units of alat)
|
|
a(1) = ( -0.500000 0.000000 0.500000 )
|
|
a(2) = ( 0.000000 0.500000 0.500000 )
|
|
a(3) = ( -0.500000 0.500000 0.000000 )
|
|
|
|
reciprocal axes: (cart. coord. in units 2 pi/alat)
|
|
b(1) = ( -1.000000 -1.000000 1.000000 )
|
|
b(2) = ( 1.000000 1.000000 1.000000 )
|
|
b(3) = ( -1.000000 1.000000 -1.000000 )
|
|
|
|
|
|
PseudoPot. # 1 for Si read from file:
|
|
/home/gcistaro/codes/q-e-kcw/pseudo/Si.upf
|
|
MD5 check sum: 9e2d726316af3d4752eea8ab0afbb951
|
|
Pseudo is Norm-conserving + core correction, Zval = 4.0
|
|
Generated using ONCVPSP code by D. R. Hamann
|
|
Using radial grid of 1510 points, 6 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 0
|
|
l(3) = 1
|
|
l(4) = 1
|
|
l(5) = 2
|
|
l(6) = 2
|
|
|
|
atomic species valence mass pseudopotential
|
|
Si 4.00 28.08500 Si( 1.00)
|
|
|
|
Starting magnetic structure
|
|
atomic species magnetization
|
|
Si 0.000
|
|
|
|
6 Sym. Ops. (no inversion) found
|
|
|
|
|
|
|
|
Cartesian axes
|
|
|
|
site n. atom positions (alat units)
|
|
1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
|
|
2 Si tau( 2) = ( -0.2500000 0.2500000 0.2500000 )
|
|
|
|
number of k points= 12
|
|
cart. coord. in units 2pi/alat
|
|
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.1250000
|
|
k( 2) = ( 0.0000000 1.0000000 0.0000000), wk = 0.0000000
|
|
k( 3) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.1250000
|
|
k( 4) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0000000
|
|
k( 5) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.1250000
|
|
k( 6) = ( 0.0000000 -0.0000000 0.0000000), wk = 0.0000000
|
|
k( 7) = ( -0.5000000 0.5000000 0.5000000), wk = 0.2500000
|
|
k( 8) = ( -0.5000000 1.5000000 0.5000000), wk = 0.0000000
|
|
k( 9) = ( 0.5000000 0.5000000 0.5000000), wk = 0.1250000
|
|
k( 10) = ( 0.5000000 1.5000000 0.5000000), wk = 0.0000000
|
|
k( 11) = ( -1.0000000 0.0000000 0.0000000), wk = 0.2500000
|
|
k( 12) = ( -1.0000000 1.0000000 0.0000000), wk = 0.0000000
|
|
|
|
Dense grid: 3287 G-vectors FFT dimensions: ( 24, 24, 24)
|
|
|
|
Estimated max dynamical RAM per process > 3.36 MB
|
|
|
|
The potential is recalculated from file :
|
|
/home/gcistaro/codes/q-e-kcw/tempdir/kcw/q4/Si.save/charge-density
|
|
|
|
Starting wfcs are 8 atomic wfcs
|
|
|
|
Band Structure Calculation
|
|
Davidson diagonalization with overlap
|
|
|
|
ethr = 1.25E-10, avg # of iterations = 10.0
|
|
|
|
total cpu time spent up to now is -1.0 secs
|
|
|
|
End of band structure calculation
|
|
|
|
------ SPIN UP ------------
|
|
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 411 PWs) bands (ev):
|
|
|
|
-5.7058 6.3432 6.3432 6.3432 8.7374 8.7374 8.7374
|
|
|
|
k = 0.0000 1.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k = 0.5000-0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 0.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 0.0000-1.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k = 0.0000-0.0000 0.0000 ( 411 PWs) bands (ev):
|
|
|
|
-5.7058 6.3432 6.3432 6.3432 8.7374 8.7374 8.7374
|
|
|
|
k =-0.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k =-0.5000 1.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 0.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 0.5000 1.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k =-1.0000 0.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k =-1.0000 1.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
------ SPIN DOWN ----------
|
|
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 411 PWs) bands (ev):
|
|
|
|
-5.7058 6.3432 6.3432 6.3432 8.7374 8.7374 8.7374
|
|
|
|
k = 0.0000 1.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k = 0.5000-0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 0.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 0.0000-1.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k = 0.0000-0.0000 0.0000 ( 411 PWs) bands (ev):
|
|
|
|
-5.7058 6.3432 6.3432 6.3432 8.7374 8.7374 8.7374
|
|
|
|
k =-0.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k =-0.5000 1.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 0.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 0.5000 1.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k =-1.0000 0.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k =-1.0000 1.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
highest occupied, lowest unoccupied level (ev): 6.3432 6.7657
|
|
|
|
Writing all to output data dir /home/gcistaro/codes/q-e-kcw/tempdir/kcw/q4/Si.save/ :
|
|
XML data file, pseudopotentials, collected wavefunctions
|
|
|
|
INFO: NSCF calculation DONE
|
|
|
|
|
|
iter # 1 total cpu time : 15.8 secs av.it.: 12.0
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.737E-06
|
|
|
|
iter # 2 total cpu time : 15.8 secs av.it.: 12.5
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 8.266E-06
|
|
|
|
iter # 3 total cpu time : 15.9 secs av.it.: 12.1
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.131E-08
|
|
|
|
iter # 4 total cpu time : 16.0 secs av.it.: 10.5
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 8.701E-11
|
|
|
|
iter # 5 total cpu time : 16.0 secs av.it.: 10.2
|
|
thresh= 9.328E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.832E-11
|
|
|
|
iter # 6 total cpu time : 16.1 secs av.it.: 10.4
|
|
thresh= 4.281E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.555E-12
|
|
|
|
iter # 7 total cpu time : 16.2 secs av.it.: 11.3
|
|
thresh= 1.598E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.254E-13
|
|
|
|
iter # 8 total cpu time : 16.2 secs av.it.: 11.2
|
|
thresh= 3.541E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.581E-14
|
|
|
|
iter # 9 total cpu time : 16.3 secs av.it.: 11.8
|
|
thresh= 1.606E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.846E-14
|
|
|
|
iter # 10 total cpu time : 16.4 secs av.it.: 10.8
|
|
thresh= 1.359E-09 alpha_mix = 0.700 |ddv_scf|^2 = 9.866E-16
|
|
|
|
iter # 11 total cpu time : 16.4 secs av.it.: 11.6
|
|
thresh= 3.141E-10 alpha_mix = 0.700 |ddv_scf|^2 = 3.472E-16
|
|
|
|
iter # 12 total cpu time : 16.5 secs av.it.: 11.1
|
|
thresh= 1.863E-10 alpha_mix = 0.700 |ddv_scf|^2 = 3.065E-17
|
|
|
|
iter # 13 total cpu time : 16.6 secs av.it.: 11.8
|
|
thresh= 5.536E-11 alpha_mix = 0.700 |ddv_scf|^2 = 1.414E-17
|
|
|
|
iter # 14 total cpu time : 16.6 secs av.it.: 11.3
|
|
thresh= 3.760E-11 alpha_mix = 0.700 |ddv_scf|^2 = 1.708E-18
|
|
|
|
iter # 15 total cpu time : 16.7 secs av.it.: 11.8
|
|
thresh= 1.307E-11 alpha_mix = 0.700 |ddv_scf|^2 = 8.279E-19
|
|
|
|
iq = 4 iwann = 1 rPi_q = 0.04130347 0.00000000 uPi_q = 0.15278728 0.00000000 SH_q = 0.09984587 -0.00000000
|
|
|
|
Start LR calculation for the wannier # 2 iq = 4 spin = 1
|
|
|
|
SYM : number of symmetry for iwann = 2 : 6 (out of 48 )
|
|
SYM : iwann= 2 iq = 4 weight = 0.37500000
|
|
|
|
G-vector sticks info
|
|
--------------------
|
|
sticks: dense smooth PW G-vecs: dense smooth PW
|
|
Sum 295 295 109 3287 3287 749
|
|
|
|
Using Slab Decomposition
|
|
|
|
|
|
Title:
|
|
KCW Silicon screen
|
|
|
|
|
|
bravais-lattice index = 2
|
|
lattice parameter (alat) = 10.2631 a.u.
|
|
unit-cell volume = 270.2564 (a.u.)^3
|
|
number of atoms/cell = 2
|
|
number of atomic types = 1
|
|
number of electrons = 8.00 (up: 4.00, down: 4.00)
|
|
number of Kohn-Sham states= 7
|
|
kinetic-energy cutoff = 20.0000 Ry
|
|
charge density cutoff = 80.0000 Ry
|
|
Exchange-correlation= PW
|
|
( 1 4 0 0 0 0 0)
|
|
|
|
celldm(1)= 10.263102 celldm(2)= 0.000000 celldm(3)= 0.000000
|
|
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
|
|
|
|
crystal axes: (cart. coord. in units of alat)
|
|
a(1) = ( -0.500000 0.000000 0.500000 )
|
|
a(2) = ( 0.000000 0.500000 0.500000 )
|
|
a(3) = ( -0.500000 0.500000 0.000000 )
|
|
|
|
reciprocal axes: (cart. coord. in units 2 pi/alat)
|
|
b(1) = ( -1.000000 -1.000000 1.000000 )
|
|
b(2) = ( 1.000000 1.000000 1.000000 )
|
|
b(3) = ( -1.000000 1.000000 -1.000000 )
|
|
|
|
|
|
PseudoPot. # 1 for Si read from file:
|
|
/home/gcistaro/codes/q-e-kcw/pseudo/Si.upf
|
|
MD5 check sum: 9e2d726316af3d4752eea8ab0afbb951
|
|
Pseudo is Norm-conserving + core correction, Zval = 4.0
|
|
Generated using ONCVPSP code by D. R. Hamann
|
|
Using radial grid of 1510 points, 6 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 0
|
|
l(3) = 1
|
|
l(4) = 1
|
|
l(5) = 2
|
|
l(6) = 2
|
|
|
|
atomic species valence mass pseudopotential
|
|
Si 4.00 28.08500 Si( 1.00)
|
|
|
|
Starting magnetic structure
|
|
atomic species magnetization
|
|
Si 0.000
|
|
|
|
6 Sym. Ops. (no inversion) found
|
|
|
|
|
|
|
|
Cartesian axes
|
|
|
|
site n. atom positions (alat units)
|
|
1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
|
|
2 Si tau( 2) = ( -0.2500000 0.2500000 0.2500000 )
|
|
|
|
number of k points= 12
|
|
cart. coord. in units 2pi/alat
|
|
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.1250000
|
|
k( 2) = ( 0.0000000 1.0000000 0.0000000), wk = 0.0000000
|
|
k( 3) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.1250000
|
|
k( 4) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0000000
|
|
k( 5) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.1250000
|
|
k( 6) = ( 0.0000000 -0.0000000 0.0000000), wk = 0.0000000
|
|
k( 7) = ( 0.5000000 0.5000000 0.5000000), wk = 0.1250000
|
|
k( 8) = ( 0.5000000 1.5000000 0.5000000), wk = 0.0000000
|
|
k( 9) = ( -0.5000000 -0.5000000 0.5000000), wk = 0.2500000
|
|
k( 10) = ( -0.5000000 0.5000000 0.5000000), wk = 0.0000000
|
|
k( 11) = ( 0.0000000 0.0000000 1.0000000), wk = 0.2500000
|
|
k( 12) = ( 0.0000000 1.0000000 1.0000000), wk = 0.0000000
|
|
|
|
Dense grid: 3287 G-vectors FFT dimensions: ( 24, 24, 24)
|
|
|
|
Estimated max dynamical RAM per process > 3.36 MB
|
|
|
|
The potential is recalculated from file :
|
|
/home/gcistaro/codes/q-e-kcw/tempdir/kcw/q4/Si.save/charge-density
|
|
|
|
Starting wfcs are 8 atomic wfcs
|
|
|
|
Band Structure Calculation
|
|
Davidson diagonalization with overlap
|
|
|
|
ethr = 1.25E-10, avg # of iterations = 10.0
|
|
|
|
total cpu time spent up to now is -1.0 secs
|
|
|
|
End of band structure calculation
|
|
|
|
------ SPIN UP ------------
|
|
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 411 PWs) bands (ev):
|
|
|
|
-5.7058 6.3432 6.3432 6.3432 8.7374 8.7374 8.7374
|
|
|
|
k = 0.0000 1.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k = 0.5000-0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 0.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 0.0000-1.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k = 0.0000-0.0000 0.0000 ( 411 PWs) bands (ev):
|
|
|
|
-5.7058 6.3432 6.3432 6.3432 8.7374 8.7374 8.7374
|
|
|
|
k = 0.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 0.5000 1.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k =-0.5000-0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k =-0.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 0.0000 0.0000 1.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k = 0.0000 1.0000 1.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
------ SPIN DOWN ----------
|
|
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 411 PWs) bands (ev):
|
|
|
|
-5.7058 6.3432 6.3432 6.3432 8.7374 8.7374 8.7374
|
|
|
|
k = 0.0000 1.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k = 0.5000-0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 0.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 0.0000-1.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k = 0.0000-0.0000 0.0000 ( 411 PWs) bands (ev):
|
|
|
|
-5.7058 6.3432 6.3432 6.3432 8.7374 8.7374 8.7374
|
|
|
|
k = 0.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 0.5000 1.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k =-0.5000-0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k =-0.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 0.0000 0.0000 1.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k = 0.0000 1.0000 1.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
highest occupied, lowest unoccupied level (ev): 6.3432 6.7657
|
|
|
|
Writing all to output data dir /home/gcistaro/codes/q-e-kcw/tempdir/kcw/q4/Si.save/ :
|
|
XML data file, pseudopotentials, collected wavefunctions
|
|
|
|
INFO: NSCF calculation DONE
|
|
|
|
|
|
iter # 1 total cpu time : 17.0 secs av.it.: 12.0
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.737E-06
|
|
|
|
iter # 2 total cpu time : 17.1 secs av.it.: 12.6
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 8.266E-06
|
|
|
|
iter # 3 total cpu time : 17.2 secs av.it.: 12.1
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.131E-08
|
|
|
|
iter # 4 total cpu time : 17.2 secs av.it.: 10.5
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 8.701E-11
|
|
|
|
iter # 5 total cpu time : 17.3 secs av.it.: 10.2
|
|
thresh= 9.328E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.832E-11
|
|
|
|
iter # 6 total cpu time : 17.3 secs av.it.: 10.5
|
|
thresh= 4.281E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.555E-12
|
|
|
|
iter # 7 total cpu time : 17.4 secs av.it.: 11.2
|
|
thresh= 1.598E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.254E-13
|
|
|
|
iter # 8 total cpu time : 17.5 secs av.it.: 11.1
|
|
thresh= 3.541E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.579E-14
|
|
|
|
iter # 9 total cpu time : 17.5 secs av.it.: 11.2
|
|
thresh= 1.606E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.840E-14
|
|
|
|
iter # 10 total cpu time : 17.6 secs av.it.: 10.7
|
|
thresh= 1.356E-09 alpha_mix = 0.700 |ddv_scf|^2 = 9.852E-16
|
|
|
|
iter # 11 total cpu time : 17.7 secs av.it.: 11.5
|
|
thresh= 3.139E-10 alpha_mix = 0.700 |ddv_scf|^2 = 3.445E-16
|
|
|
|
iter # 12 total cpu time : 17.7 secs av.it.: 10.9
|
|
thresh= 1.856E-10 alpha_mix = 0.700 |ddv_scf|^2 = 2.984E-17
|
|
|
|
iter # 13 total cpu time : 17.8 secs av.it.: 11.7
|
|
thresh= 5.462E-11 alpha_mix = 0.700 |ddv_scf|^2 = 1.214E-17
|
|
|
|
iter # 14 total cpu time : 17.9 secs av.it.: 11.0
|
|
thresh= 3.485E-11 alpha_mix = 0.700 |ddv_scf|^2 = 1.175E-18
|
|
|
|
iter # 15 total cpu time : 17.9 secs av.it.: 11.4
|
|
thresh= 1.084E-11 alpha_mix = 0.700 |ddv_scf|^2 = 3.288E-19
|
|
|
|
iq = 4 iwann = 2 rPi_q = 0.04130342 0.00000000 uPi_q = 0.15278728 0.00000000 SH_q = 0.09984587 0.00000000
|
|
|
|
Start LR calculation for the wannier # 3 iq = 4 spin = 1
|
|
|
|
SYM : number of symmetry for iwann = 3 : 6 (out of 48 )
|
|
SYM : iwann= 3 iq = 4 weight = 0.37500000
|
|
|
|
G-vector sticks info
|
|
--------------------
|
|
sticks: dense smooth PW G-vecs: dense smooth PW
|
|
Sum 295 295 109 3287 3287 749
|
|
|
|
Using Slab Decomposition
|
|
|
|
|
|
Title:
|
|
KCW Silicon screen
|
|
|
|
|
|
bravais-lattice index = 2
|
|
lattice parameter (alat) = 10.2631 a.u.
|
|
unit-cell volume = 270.2564 (a.u.)^3
|
|
number of atoms/cell = 2
|
|
number of atomic types = 1
|
|
number of electrons = 8.00 (up: 4.00, down: 4.00)
|
|
number of Kohn-Sham states= 7
|
|
kinetic-energy cutoff = 20.0000 Ry
|
|
charge density cutoff = 80.0000 Ry
|
|
Exchange-correlation= PW
|
|
( 1 4 0 0 0 0 0)
|
|
|
|
celldm(1)= 10.263102 celldm(2)= 0.000000 celldm(3)= 0.000000
|
|
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
|
|
|
|
crystal axes: (cart. coord. in units of alat)
|
|
a(1) = ( -0.500000 0.000000 0.500000 )
|
|
a(2) = ( 0.000000 0.500000 0.500000 )
|
|
a(3) = ( -0.500000 0.500000 0.000000 )
|
|
|
|
reciprocal axes: (cart. coord. in units 2 pi/alat)
|
|
b(1) = ( -1.000000 -1.000000 1.000000 )
|
|
b(2) = ( 1.000000 1.000000 1.000000 )
|
|
b(3) = ( -1.000000 1.000000 -1.000000 )
|
|
|
|
|
|
PseudoPot. # 1 for Si read from file:
|
|
/home/gcistaro/codes/q-e-kcw/pseudo/Si.upf
|
|
MD5 check sum: 9e2d726316af3d4752eea8ab0afbb951
|
|
Pseudo is Norm-conserving + core correction, Zval = 4.0
|
|
Generated using ONCVPSP code by D. R. Hamann
|
|
Using radial grid of 1510 points, 6 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 0
|
|
l(3) = 1
|
|
l(4) = 1
|
|
l(5) = 2
|
|
l(6) = 2
|
|
|
|
atomic species valence mass pseudopotential
|
|
Si 4.00 28.08500 Si( 1.00)
|
|
|
|
Starting magnetic structure
|
|
atomic species magnetization
|
|
Si 0.000
|
|
|
|
6 Sym. Ops. (no inversion) found
|
|
|
|
|
|
|
|
Cartesian axes
|
|
|
|
site n. atom positions (alat units)
|
|
1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
|
|
2 Si tau( 2) = ( -0.2500000 0.2500000 0.2500000 )
|
|
|
|
number of k points= 12
|
|
cart. coord. in units 2pi/alat
|
|
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.1250000
|
|
k( 2) = ( 0.0000000 1.0000000 0.0000000), wk = 0.0000000
|
|
k( 3) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.2500000
|
|
k( 4) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0000000
|
|
k( 5) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.1250000
|
|
k( 6) = ( 0.0000000 -0.0000000 0.0000000), wk = 0.0000000
|
|
k( 7) = ( -0.5000000 0.5000000 0.5000000), wk = 0.1250000
|
|
k( 8) = ( -0.5000000 1.5000000 0.5000000), wk = 0.0000000
|
|
k( 9) = ( -0.5000000 -0.5000000 0.5000000), wk = 0.1250000
|
|
k( 10) = ( -0.5000000 0.5000000 0.5000000), wk = 0.0000000
|
|
k( 11) = ( 0.0000000 0.0000000 1.0000000), wk = 0.2500000
|
|
k( 12) = ( 0.0000000 1.0000000 1.0000000), wk = 0.0000000
|
|
|
|
Dense grid: 3287 G-vectors FFT dimensions: ( 24, 24, 24)
|
|
|
|
Estimated max dynamical RAM per process > 3.36 MB
|
|
|
|
The potential is recalculated from file :
|
|
/home/gcistaro/codes/q-e-kcw/tempdir/kcw/q4/Si.save/charge-density
|
|
|
|
Starting wfcs are 8 atomic wfcs
|
|
|
|
Band Structure Calculation
|
|
Davidson diagonalization with overlap
|
|
|
|
ethr = 1.25E-10, avg # of iterations = 10.0
|
|
|
|
total cpu time spent up to now is -1.0 secs
|
|
|
|
End of band structure calculation
|
|
|
|
------ SPIN UP ------------
|
|
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 411 PWs) bands (ev):
|
|
|
|
-5.7058 6.3432 6.3432 6.3432 8.7374 8.7374 8.7374
|
|
|
|
k = 0.0000 1.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k = 0.5000-0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 0.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 0.0000-1.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k = 0.0000-0.0000 0.0000 ( 411 PWs) bands (ev):
|
|
|
|
-5.7058 6.3432 6.3432 6.3432 8.7374 8.7374 8.7374
|
|
|
|
k =-0.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k =-0.5000 1.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k =-0.5000-0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k =-0.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 0.0000 0.0000 1.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k = 0.0000 1.0000 1.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
------ SPIN DOWN ----------
|
|
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 411 PWs) bands (ev):
|
|
|
|
-5.7058 6.3432 6.3432 6.3432 8.7374 8.7374 8.7374
|
|
|
|
k = 0.0000 1.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k = 0.5000-0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 0.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 0.0000-1.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k = 0.0000-0.0000 0.0000 ( 411 PWs) bands (ev):
|
|
|
|
-5.7058 6.3432 6.3432 6.3432 8.7374 8.7374 8.7374
|
|
|
|
k =-0.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k =-0.5000 1.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k =-0.5000-0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k =-0.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 0.0000 0.0000 1.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k = 0.0000 1.0000 1.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
highest occupied, lowest unoccupied level (ev): 6.3432 6.7657
|
|
|
|
Writing all to output data dir /home/gcistaro/codes/q-e-kcw/tempdir/kcw/q4/Si.save/ :
|
|
XML data file, pseudopotentials, collected wavefunctions
|
|
|
|
INFO: NSCF calculation DONE
|
|
|
|
|
|
iter # 1 total cpu time : 18.2 secs av.it.: 12.0
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.737E-06
|
|
|
|
iter # 2 total cpu time : 18.3 secs av.it.: 12.7
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 8.266E-06
|
|
|
|
iter # 3 total cpu time : 18.4 secs av.it.: 12.1
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.131E-08
|
|
|
|
iter # 4 total cpu time : 18.4 secs av.it.: 10.5
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 8.701E-11
|
|
|
|
iter # 5 total cpu time : 18.5 secs av.it.: 10.2
|
|
thresh= 9.328E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.832E-11
|
|
|
|
iter # 6 total cpu time : 18.6 secs av.it.: 10.5
|
|
thresh= 4.281E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.555E-12
|
|
|
|
iter # 7 total cpu time : 18.6 secs av.it.: 11.3
|
|
thresh= 1.598E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.254E-13
|
|
|
|
iter # 8 total cpu time : 18.7 secs av.it.: 11.1
|
|
thresh= 3.541E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.577E-14
|
|
|
|
iter # 9 total cpu time : 18.8 secs av.it.: 11.8
|
|
thresh= 1.605E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.832E-14
|
|
|
|
iter # 10 total cpu time : 18.8 secs av.it.: 10.8
|
|
thresh= 1.353E-09 alpha_mix = 0.700 |ddv_scf|^2 = 9.853E-16
|
|
|
|
iter # 11 total cpu time : 18.9 secs av.it.: 11.6
|
|
thresh= 3.139E-10 alpha_mix = 0.700 |ddv_scf|^2 = 3.445E-16
|
|
|
|
iter # 12 total cpu time : 19.0 secs av.it.: 11.0
|
|
thresh= 1.856E-10 alpha_mix = 0.700 |ddv_scf|^2 = 2.993E-17
|
|
|
|
iter # 13 total cpu time : 19.0 secs av.it.: 11.8
|
|
thresh= 5.471E-11 alpha_mix = 0.700 |ddv_scf|^2 = 1.243E-17
|
|
|
|
iter # 14 total cpu time : 19.1 secs av.it.: 11.2
|
|
thresh= 3.525E-11 alpha_mix = 0.700 |ddv_scf|^2 = 1.269E-18
|
|
|
|
iter # 15 total cpu time : 19.2 secs av.it.: 11.7
|
|
thresh= 1.127E-11 alpha_mix = 0.700 |ddv_scf|^2 = 4.392E-19
|
|
|
|
iq = 4 iwann = 3 rPi_q = 0.04130343 0.00000000 uPi_q = 0.15278728 0.00000000 SH_q = 0.09984587 0.00000000
|
|
|
|
Start LR calculation for the wannier # 4 iq = 4 spin = 1
|
|
|
|
SYM : number of symmetry for iwann = 4 : 12 (out of 48 )
|
|
SYM : iwann= 4 iq = 4 weight = 0.37500000
|
|
|
|
G-vector sticks info
|
|
--------------------
|
|
sticks: dense smooth PW G-vecs: dense smooth PW
|
|
Sum 295 295 109 3287 3287 749
|
|
|
|
Using Slab Decomposition
|
|
|
|
|
|
Title:
|
|
KCW Silicon screen
|
|
|
|
|
|
bravais-lattice index = 2
|
|
lattice parameter (alat) = 10.2631 a.u.
|
|
unit-cell volume = 270.2564 (a.u.)^3
|
|
number of atoms/cell = 2
|
|
number of atomic types = 1
|
|
number of electrons = 8.00 (up: 4.00, down: 4.00)
|
|
number of Kohn-Sham states= 7
|
|
kinetic-energy cutoff = 20.0000 Ry
|
|
charge density cutoff = 80.0000 Ry
|
|
Exchange-correlation= PW
|
|
( 1 4 0 0 0 0 0)
|
|
|
|
celldm(1)= 10.263102 celldm(2)= 0.000000 celldm(3)= 0.000000
|
|
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
|
|
|
|
crystal axes: (cart. coord. in units of alat)
|
|
a(1) = ( -0.500000 0.000000 0.500000 )
|
|
a(2) = ( 0.000000 0.500000 0.500000 )
|
|
a(3) = ( -0.500000 0.500000 0.000000 )
|
|
|
|
reciprocal axes: (cart. coord. in units 2 pi/alat)
|
|
b(1) = ( -1.000000 -1.000000 1.000000 )
|
|
b(2) = ( 1.000000 1.000000 1.000000 )
|
|
b(3) = ( -1.000000 1.000000 -1.000000 )
|
|
|
|
|
|
PseudoPot. # 1 for Si read from file:
|
|
/home/gcistaro/codes/q-e-kcw/pseudo/Si.upf
|
|
MD5 check sum: 9e2d726316af3d4752eea8ab0afbb951
|
|
Pseudo is Norm-conserving + core correction, Zval = 4.0
|
|
Generated using ONCVPSP code by D. R. Hamann
|
|
Using radial grid of 1510 points, 6 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 0
|
|
l(3) = 1
|
|
l(4) = 1
|
|
l(5) = 2
|
|
l(6) = 2
|
|
|
|
atomic species valence mass pseudopotential
|
|
Si 4.00 28.08500 Si( 1.00)
|
|
|
|
Starting magnetic structure
|
|
atomic species magnetization
|
|
Si 0.000
|
|
|
|
12 Sym. Ops. (no inversion) found
|
|
|
|
|
|
|
|
Cartesian axes
|
|
|
|
site n. atom positions (alat units)
|
|
1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
|
|
2 Si tau( 2) = ( -0.2500000 0.2500000 0.2500000 )
|
|
|
|
number of k points= 12
|
|
cart. coord. in units 2pi/alat
|
|
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.1250000
|
|
k( 2) = ( 0.0000000 1.0000000 0.0000000), wk = 0.0000000
|
|
k( 3) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.2500000
|
|
k( 4) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0000000
|
|
k( 5) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.1250000
|
|
k( 6) = ( 0.0000000 -0.0000000 0.0000000), wk = 0.0000000
|
|
k( 7) = ( -0.5000000 -0.5000000 0.5000000), wk = 0.1250000
|
|
k( 8) = ( -0.5000000 0.5000000 0.5000000), wk = 0.0000000
|
|
k( 9) = ( -0.5000000 0.5000000 0.5000000), wk = 0.1250000
|
|
k( 10) = ( -0.5000000 1.5000000 0.5000000), wk = 0.0000000
|
|
k( 11) = ( 0.0000000 0.0000000 1.0000000), wk = 0.2500000
|
|
k( 12) = ( 0.0000000 1.0000000 1.0000000), wk = 0.0000000
|
|
|
|
Dense grid: 3287 G-vectors FFT dimensions: ( 24, 24, 24)
|
|
|
|
Estimated max dynamical RAM per process > 3.36 MB
|
|
|
|
The potential is recalculated from file :
|
|
/home/gcistaro/codes/q-e-kcw/tempdir/kcw/q4/Si.save/charge-density
|
|
|
|
Starting wfcs are 8 atomic wfcs
|
|
|
|
Band Structure Calculation
|
|
Davidson diagonalization with overlap
|
|
|
|
ethr = 1.25E-10, avg # of iterations = 10.0
|
|
|
|
total cpu time spent up to now is -1.0 secs
|
|
|
|
End of band structure calculation
|
|
|
|
------ SPIN UP ------------
|
|
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 411 PWs) bands (ev):
|
|
|
|
-5.7058 6.3432 6.3432 6.3432 8.7374 8.7374 8.7374
|
|
|
|
k = 0.0000 1.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k = 0.5000-0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 0.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 0.0000-1.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k = 0.0000-0.0000 0.0000 ( 411 PWs) bands (ev):
|
|
|
|
-5.7058 6.3432 6.3432 6.3432 8.7374 8.7374 8.7374
|
|
|
|
k =-0.5000-0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k =-0.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k =-0.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k =-0.5000 1.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 0.0000 0.0000 1.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k = 0.0000 1.0000 1.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
------ SPIN DOWN ----------
|
|
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 411 PWs) bands (ev):
|
|
|
|
-5.7058 6.3432 6.3432 6.3432 8.7374 8.7374 8.7374
|
|
|
|
k = 0.0000 1.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k = 0.5000-0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 0.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 0.0000-1.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k = 0.0000-0.0000 0.0000 ( 411 PWs) bands (ev):
|
|
|
|
-5.7058 6.3432 6.3432 6.3432 8.7374 8.7374 8.7374
|
|
|
|
k =-0.5000-0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k =-0.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k =-0.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k =-0.5000 1.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 0.0000 0.0000 1.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k = 0.0000 1.0000 1.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
highest occupied, lowest unoccupied level (ev): 6.3432 6.7657
|
|
|
|
Writing all to output data dir /home/gcistaro/codes/q-e-kcw/tempdir/kcw/q4/Si.save/ :
|
|
XML data file, pseudopotentials, collected wavefunctions
|
|
|
|
INFO: NSCF calculation DONE
|
|
|
|
|
|
iter # 1 total cpu time : 19.5 secs av.it.: 12.0
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.737E-06
|
|
|
|
iter # 2 total cpu time : 19.5 secs av.it.: 12.7
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 8.266E-06
|
|
|
|
iter # 3 total cpu time : 19.6 secs av.it.: 12.1
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.131E-08
|
|
|
|
iter # 4 total cpu time : 19.7 secs av.it.: 10.5
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 8.701E-11
|
|
|
|
iter # 5 total cpu time : 19.7 secs av.it.: 10.3
|
|
thresh= 9.328E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.832E-11
|
|
|
|
iter # 6 total cpu time : 19.8 secs av.it.: 10.3
|
|
thresh= 4.281E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.555E-12
|
|
|
|
iter # 7 total cpu time : 19.9 secs av.it.: 11.2
|
|
thresh= 1.598E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.254E-13
|
|
|
|
iter # 8 total cpu time : 19.9 secs av.it.: 11.1
|
|
thresh= 3.541E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.577E-14
|
|
|
|
iter # 9 total cpu time : 20.0 secs av.it.: 11.2
|
|
thresh= 1.605E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.830E-14
|
|
|
|
iter # 10 total cpu time : 20.1 secs av.it.: 10.3
|
|
thresh= 1.353E-09 alpha_mix = 0.700 |ddv_scf|^2 = 9.850E-16
|
|
|
|
iter # 11 total cpu time : 20.1 secs av.it.: 11.1
|
|
thresh= 3.138E-10 alpha_mix = 0.700 |ddv_scf|^2 = 3.440E-16
|
|
|
|
iter # 12 total cpu time : 20.2 secs av.it.: 10.5
|
|
thresh= 1.855E-10 alpha_mix = 0.700 |ddv_scf|^2 = 2.978E-17
|
|
|
|
iter # 13 total cpu time : 20.3 secs av.it.: 11.0
|
|
thresh= 5.457E-11 alpha_mix = 0.700 |ddv_scf|^2 = 1.204E-17
|
|
|
|
iter # 14 total cpu time : 20.3 secs av.it.: 10.4
|
|
thresh= 3.470E-11 alpha_mix = 0.700 |ddv_scf|^2 = 1.140E-18
|
|
|
|
iter # 15 total cpu time : 20.4 secs av.it.: 10.8
|
|
thresh= 1.068E-11 alpha_mix = 0.700 |ddv_scf|^2 = 2.865E-19
|
|
|
|
iq = 4 iwann = 4 rPi_q = 0.04130342 0.00000000 uPi_q = 0.15278728 -0.00000000 SH_q = 0.09984587 0.00000000
|
|
|
|
Start LR calculation for the wannier # 5 iq = 4 spin = 1
|
|
|
|
SYM : number of symmetry for iwann = 5 : 2 (out of 48 )
|
|
SYM : iwann= 5 iq = 4 weight = 0.25000000
|
|
|
|
G-vector sticks info
|
|
--------------------
|
|
sticks: dense smooth PW G-vecs: dense smooth PW
|
|
Sum 295 295 109 3287 3287 749
|
|
|
|
Using Slab Decomposition
|
|
|
|
|
|
Title:
|
|
KCW Silicon screen
|
|
|
|
|
|
bravais-lattice index = 2
|
|
lattice parameter (alat) = 10.2631 a.u.
|
|
unit-cell volume = 270.2564 (a.u.)^3
|
|
number of atoms/cell = 2
|
|
number of atomic types = 1
|
|
number of electrons = 8.00 (up: 4.00, down: 4.00)
|
|
number of Kohn-Sham states= 7
|
|
kinetic-energy cutoff = 20.0000 Ry
|
|
charge density cutoff = 80.0000 Ry
|
|
Exchange-correlation= PW
|
|
( 1 4 0 0 0 0 0)
|
|
|
|
celldm(1)= 10.263102 celldm(2)= 0.000000 celldm(3)= 0.000000
|
|
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
|
|
|
|
crystal axes: (cart. coord. in units of alat)
|
|
a(1) = ( -0.500000 0.000000 0.500000 )
|
|
a(2) = ( 0.000000 0.500000 0.500000 )
|
|
a(3) = ( -0.500000 0.500000 0.000000 )
|
|
|
|
reciprocal axes: (cart. coord. in units 2 pi/alat)
|
|
b(1) = ( -1.000000 -1.000000 1.000000 )
|
|
b(2) = ( 1.000000 1.000000 1.000000 )
|
|
b(3) = ( -1.000000 1.000000 -1.000000 )
|
|
|
|
|
|
PseudoPot. # 1 for Si read from file:
|
|
/home/gcistaro/codes/q-e-kcw/pseudo/Si.upf
|
|
MD5 check sum: 9e2d726316af3d4752eea8ab0afbb951
|
|
Pseudo is Norm-conserving + core correction, Zval = 4.0
|
|
Generated using ONCVPSP code by D. R. Hamann
|
|
Using radial grid of 1510 points, 6 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 0
|
|
l(3) = 1
|
|
l(4) = 1
|
|
l(5) = 2
|
|
l(6) = 2
|
|
|
|
atomic species valence mass pseudopotential
|
|
Si 4.00 28.08500 Si( 1.00)
|
|
|
|
Starting magnetic structure
|
|
atomic species magnetization
|
|
Si 0.000
|
|
|
|
2 Sym. Ops. (no inversion) found
|
|
|
|
|
|
|
|
Cartesian axes
|
|
|
|
site n. atom positions (alat units)
|
|
1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
|
|
2 Si tau( 2) = ( -0.2500000 0.2500000 0.2500000 )
|
|
|
|
number of k points= 16
|
|
cart. coord. in units 2pi/alat
|
|
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.1250000
|
|
k( 2) = ( 0.0000000 1.0000000 0.0000000), wk = 0.0000000
|
|
k( 3) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.1250000
|
|
k( 4) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0000000
|
|
k( 5) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.1250000
|
|
k( 6) = ( 0.0000000 -0.0000000 0.0000000), wk = 0.0000000
|
|
k( 7) = ( 0.5000000 0.5000000 -0.5000000), wk = 0.1250000
|
|
k( 8) = ( 0.5000000 1.5000000 -0.5000000), wk = 0.0000000
|
|
k( 9) = ( 0.5000000 0.5000000 0.5000000), wk = 0.1250000
|
|
k( 10) = ( 0.5000000 1.5000000 0.5000000), wk = 0.0000000
|
|
k( 11) = ( -0.5000000 0.5000000 0.5000000), wk = 0.1250000
|
|
k( 12) = ( -0.5000000 1.5000000 0.5000000), wk = 0.0000000
|
|
k( 13) = ( 0.0000000 0.0000000 -1.0000000), wk = 0.1250000
|
|
k( 14) = ( 0.0000000 1.0000000 -1.0000000), wk = 0.0000000
|
|
k( 15) = ( 1.0000000 0.0000000 0.0000000), wk = 0.1250000
|
|
k( 16) = ( 1.0000000 1.0000000 0.0000000), wk = 0.0000000
|
|
|
|
Dense grid: 3287 G-vectors FFT dimensions: ( 24, 24, 24)
|
|
|
|
Estimated max dynamical RAM per process > 3.36 MB
|
|
|
|
The potential is recalculated from file :
|
|
/home/gcistaro/codes/q-e-kcw/tempdir/kcw/q4/Si.save/charge-density
|
|
|
|
Starting wfcs are 8 atomic wfcs
|
|
|
|
Band Structure Calculation
|
|
Davidson diagonalization with overlap
|
|
|
|
ethr = 1.25E-10, avg # of iterations = 10.1
|
|
|
|
total cpu time spent up to now is -1.0 secs
|
|
|
|
End of band structure calculation
|
|
|
|
------ SPIN UP ------------
|
|
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 411 PWs) bands (ev):
|
|
|
|
-5.7058 6.3432 6.3432 6.3432 8.7374 8.7374 8.7374
|
|
|
|
k = 0.0000 1.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k = 0.5000-0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 0.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 0.0000-1.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k = 0.0000-0.0000 0.0000 ( 411 PWs) bands (ev):
|
|
|
|
-5.7058 6.3432 6.3432 6.3432 8.7374 8.7374 8.7374
|
|
|
|
k = 0.5000 0.5000-0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 0.5000 1.5000-0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 0.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 0.5000 1.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k =-0.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k =-0.5000 1.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 0.0000 0.0000-1.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k = 0.0000 1.0000-1.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k = 1.0000 0.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k = 1.0000 1.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
------ SPIN DOWN ----------
|
|
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 411 PWs) bands (ev):
|
|
|
|
-5.7058 6.3432 6.3432 6.3432 8.7374 8.7374 8.7374
|
|
|
|
k = 0.0000 1.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k = 0.5000-0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 0.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 0.0000-1.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k = 0.0000-0.0000 0.0000 ( 411 PWs) bands (ev):
|
|
|
|
-5.7058 6.3432 6.3432 6.3432 8.7374 8.7374 8.7374
|
|
|
|
k = 0.5000 0.5000-0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 0.5000 1.5000-0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 0.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 0.5000 1.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k =-0.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k =-0.5000 1.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 0.0000 0.0000-1.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k = 0.0000 1.0000-1.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k = 1.0000 0.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k = 1.0000 1.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
highest occupied, lowest unoccupied level (ev): 6.3432 6.7657
|
|
|
|
Writing all to output data dir /home/gcistaro/codes/q-e-kcw/tempdir/kcw/q4/Si.save/ :
|
|
XML data file, pseudopotentials, collected wavefunctions
|
|
|
|
INFO: NSCF calculation DONE
|
|
|
|
|
|
iter # 1 total cpu time : 20.8 secs av.it.: 11.6
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.982E-07
|
|
|
|
iter # 2 total cpu time : 20.9 secs av.it.: 11.9
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.609E-06
|
|
|
|
iter # 3 total cpu time : 20.9 secs av.it.: 11.5
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.431E-09
|
|
|
|
iter # 4 total cpu time : 21.0 secs av.it.: 10.2
|
|
thresh= 8.621E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.819E-11
|
|
|
|
iter # 5 total cpu time : 21.1 secs av.it.: 10.8
|
|
thresh= 4.265E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.872E-12
|
|
|
|
iter # 6 total cpu time : 21.2 secs av.it.: 11.4
|
|
thresh= 1.968E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.105E-12
|
|
|
|
iter # 7 total cpu time : 21.3 secs av.it.: 11.4
|
|
thresh= 1.051E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.096E-13
|
|
|
|
iter # 8 total cpu time : 21.4 secs av.it.: 11.6
|
|
thresh= 3.311E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.136E-14
|
|
|
|
iter # 9 total cpu time : 21.5 secs av.it.: 11.4
|
|
thresh= 1.462E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.772E-14
|
|
|
|
iter # 10 total cpu time : 21.5 secs av.it.: 11.0
|
|
thresh= 1.665E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.870E-16
|
|
|
|
iter # 11 total cpu time : 21.6 secs av.it.: 11.6
|
|
thresh= 1.694E-10 alpha_mix = 0.700 |ddv_scf|^2 = 2.175E-16
|
|
|
|
iter # 12 total cpu time : 21.7 secs av.it.: 11.2
|
|
thresh= 1.475E-10 alpha_mix = 0.700 |ddv_scf|^2 = 2.904E-17
|
|
|
|
iter # 13 total cpu time : 21.8 secs av.it.: 11.2
|
|
thresh= 5.389E-11 alpha_mix = 0.700 |ddv_scf|^2 = 6.612E-18
|
|
|
|
iter # 14 total cpu time : 21.9 secs av.it.: 11.6
|
|
thresh= 2.571E-11 alpha_mix = 0.700 |ddv_scf|^2 = 1.058E-18
|
|
|
|
iter # 15 total cpu time : 22.0 secs av.it.: 11.7
|
|
thresh= 1.029E-11 alpha_mix = 0.700 |ddv_scf|^2 = 4.876E-19
|
|
|
|
iq = 4 iwann = 5 rPi_q = 0.00445216 -0.00000000 uPi_q = 0.02369086 -0.00000000 SH_q = 0.01903266 -0.00000000
|
|
|
|
Start LR calculation for the wannier # 6 iq = 4 spin = 1
|
|
|
|
SYM : number of symmetry for iwann = 6 : 12 (out of 48 )
|
|
SYM : iwann= 6 iq = 4 weight = 0.37500000
|
|
|
|
G-vector sticks info
|
|
--------------------
|
|
sticks: dense smooth PW G-vecs: dense smooth PW
|
|
Sum 295 295 109 3287 3287 749
|
|
|
|
Using Slab Decomposition
|
|
|
|
|
|
Title:
|
|
KCW Silicon screen
|
|
|
|
|
|
bravais-lattice index = 2
|
|
lattice parameter (alat) = 10.2631 a.u.
|
|
unit-cell volume = 270.2564 (a.u.)^3
|
|
number of atoms/cell = 2
|
|
number of atomic types = 1
|
|
number of electrons = 8.00 (up: 4.00, down: 4.00)
|
|
number of Kohn-Sham states= 7
|
|
kinetic-energy cutoff = 20.0000 Ry
|
|
charge density cutoff = 80.0000 Ry
|
|
Exchange-correlation= PW
|
|
( 1 4 0 0 0 0 0)
|
|
|
|
celldm(1)= 10.263102 celldm(2)= 0.000000 celldm(3)= 0.000000
|
|
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
|
|
|
|
crystal axes: (cart. coord. in units of alat)
|
|
a(1) = ( -0.500000 0.000000 0.500000 )
|
|
a(2) = ( 0.000000 0.500000 0.500000 )
|
|
a(3) = ( -0.500000 0.500000 0.000000 )
|
|
|
|
reciprocal axes: (cart. coord. in units 2 pi/alat)
|
|
b(1) = ( -1.000000 -1.000000 1.000000 )
|
|
b(2) = ( 1.000000 1.000000 1.000000 )
|
|
b(3) = ( -1.000000 1.000000 -1.000000 )
|
|
|
|
|
|
PseudoPot. # 1 for Si read from file:
|
|
/home/gcistaro/codes/q-e-kcw/pseudo/Si.upf
|
|
MD5 check sum: 9e2d726316af3d4752eea8ab0afbb951
|
|
Pseudo is Norm-conserving + core correction, Zval = 4.0
|
|
Generated using ONCVPSP code by D. R. Hamann
|
|
Using radial grid of 1510 points, 6 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 0
|
|
l(3) = 1
|
|
l(4) = 1
|
|
l(5) = 2
|
|
l(6) = 2
|
|
|
|
atomic species valence mass pseudopotential
|
|
Si 4.00 28.08500 Si( 1.00)
|
|
|
|
Starting magnetic structure
|
|
atomic species magnetization
|
|
Si 0.000
|
|
|
|
12 Sym. Ops. (no inversion) found
|
|
|
|
|
|
|
|
Cartesian axes
|
|
|
|
site n. atom positions (alat units)
|
|
1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
|
|
2 Si tau( 2) = ( -0.2500000 0.2500000 0.2500000 )
|
|
|
|
number of k points= 12
|
|
cart. coord. in units 2pi/alat
|
|
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.1250000
|
|
k( 2) = ( 0.0000000 1.0000000 0.0000000), wk = 0.0000000
|
|
k( 3) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.2500000
|
|
k( 4) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0000000
|
|
k( 5) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.1250000
|
|
k( 6) = ( 0.0000000 -0.0000000 0.0000000), wk = 0.0000000
|
|
k( 7) = ( -0.5000000 -0.5000000 0.5000000), wk = 0.1250000
|
|
k( 8) = ( -0.5000000 0.5000000 0.5000000), wk = 0.0000000
|
|
k( 9) = ( -0.5000000 0.5000000 0.5000000), wk = 0.1250000
|
|
k( 10) = ( -0.5000000 1.5000000 0.5000000), wk = 0.0000000
|
|
k( 11) = ( 0.0000000 0.0000000 1.0000000), wk = 0.2500000
|
|
k( 12) = ( 0.0000000 1.0000000 1.0000000), wk = 0.0000000
|
|
|
|
Dense grid: 3287 G-vectors FFT dimensions: ( 24, 24, 24)
|
|
|
|
Estimated max dynamical RAM per process > 3.36 MB
|
|
|
|
The potential is recalculated from file :
|
|
/home/gcistaro/codes/q-e-kcw/tempdir/kcw/q4/Si.save/charge-density
|
|
|
|
Starting wfcs are 8 atomic wfcs
|
|
|
|
Band Structure Calculation
|
|
Davidson diagonalization with overlap
|
|
|
|
ethr = 1.25E-10, avg # of iterations = 10.0
|
|
|
|
total cpu time spent up to now is -1.0 secs
|
|
|
|
End of band structure calculation
|
|
|
|
------ SPIN UP ------------
|
|
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 411 PWs) bands (ev):
|
|
|
|
-5.7058 6.3432 6.3432 6.3432 8.7374 8.7374 8.7374
|
|
|
|
k = 0.0000 1.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k = 0.5000-0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 0.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 0.0000-1.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k = 0.0000-0.0000 0.0000 ( 411 PWs) bands (ev):
|
|
|
|
-5.7058 6.3432 6.3432 6.3432 8.7374 8.7374 8.7374
|
|
|
|
k =-0.5000-0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k =-0.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k =-0.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k =-0.5000 1.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 0.0000 0.0000 1.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k = 0.0000 1.0000 1.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
------ SPIN DOWN ----------
|
|
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 411 PWs) bands (ev):
|
|
|
|
-5.7058 6.3432 6.3432 6.3432 8.7374 8.7374 8.7374
|
|
|
|
k = 0.0000 1.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k = 0.5000-0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 0.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 0.0000-1.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k = 0.0000-0.0000 0.0000 ( 411 PWs) bands (ev):
|
|
|
|
-5.7058 6.3432 6.3432 6.3432 8.7374 8.7374 8.7374
|
|
|
|
k =-0.5000-0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k =-0.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k =-0.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k =-0.5000 1.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 0.0000 0.0000 1.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k = 0.0000 1.0000 1.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
highest occupied, lowest unoccupied level (ev): 6.3432 6.7657
|
|
|
|
Writing all to output data dir /home/gcistaro/codes/q-e-kcw/tempdir/kcw/q4/Si.save/ :
|
|
XML data file, pseudopotentials, collected wavefunctions
|
|
|
|
INFO: NSCF calculation DONE
|
|
|
|
|
|
iter # 1 total cpu time : 22.3 secs av.it.: 11.8
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.982E-07
|
|
|
|
iter # 2 total cpu time : 22.4 secs av.it.: 11.7
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.609E-06
|
|
|
|
iter # 3 total cpu time : 22.4 secs av.it.: 11.7
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.431E-09
|
|
|
|
iter # 4 total cpu time : 22.5 secs av.it.: 10.2
|
|
thresh= 8.621E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.819E-11
|
|
|
|
iter # 5 total cpu time : 22.5 secs av.it.: 10.8
|
|
thresh= 4.265E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.872E-12
|
|
|
|
iter # 6 total cpu time : 22.6 secs av.it.: 11.2
|
|
thresh= 1.968E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.105E-12
|
|
|
|
iter # 7 total cpu time : 22.7 secs av.it.: 10.8
|
|
thresh= 1.051E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.095E-13
|
|
|
|
iter # 8 total cpu time : 22.8 secs av.it.: 11.1
|
|
thresh= 3.310E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.083E-14
|
|
|
|
iter # 9 total cpu time : 22.8 secs av.it.: 10.7
|
|
thresh= 1.443E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.672E-14
|
|
|
|
iter # 10 total cpu time : 22.9 secs av.it.: 10.2
|
|
thresh= 1.635E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.383E-16
|
|
|
|
iter # 11 total cpu time : 22.9 secs av.it.: 10.9
|
|
thresh= 1.544E-10 alpha_mix = 0.700 |ddv_scf|^2 = 9.934E-17
|
|
|
|
iter # 12 total cpu time : 23.0 secs av.it.: 10.4
|
|
thresh= 9.967E-11 alpha_mix = 0.700 |ddv_scf|^2 = 1.024E-17
|
|
|
|
iter # 13 total cpu time : 23.1 secs av.it.: 10.5
|
|
thresh= 3.201E-11 alpha_mix = 0.700 |ddv_scf|^2 = 4.431E-18
|
|
|
|
iter # 14 total cpu time : 23.1 secs av.it.: 10.6
|
|
thresh= 2.105E-11 alpha_mix = 0.700 |ddv_scf|^2 = 4.493E-19
|
|
|
|
iq = 4 iwann = 6 rPi_q = 0.00667828 0.00000000 uPi_q = 0.03553630 0.00000000 SH_q = 0.02854901 0.00000000
|
|
|
|
Start LR calculation for the wannier # 7 iq = 4 spin = 1
|
|
|
|
SYM : number of symmetry for iwann = 7 : 2 (out of 48 )
|
|
SYM : iwann= 7 iq = 4 weight = 0.25000000
|
|
|
|
G-vector sticks info
|
|
--------------------
|
|
sticks: dense smooth PW G-vecs: dense smooth PW
|
|
Sum 295 295 109 3287 3287 749
|
|
|
|
Using Slab Decomposition
|
|
|
|
|
|
Title:
|
|
KCW Silicon screen
|
|
|
|
|
|
bravais-lattice index = 2
|
|
lattice parameter (alat) = 10.2631 a.u.
|
|
unit-cell volume = 270.2564 (a.u.)^3
|
|
number of atoms/cell = 2
|
|
number of atomic types = 1
|
|
number of electrons = 8.00 (up: 4.00, down: 4.00)
|
|
number of Kohn-Sham states= 7
|
|
kinetic-energy cutoff = 20.0000 Ry
|
|
charge density cutoff = 80.0000 Ry
|
|
Exchange-correlation= PW
|
|
( 1 4 0 0 0 0 0)
|
|
|
|
celldm(1)= 10.263102 celldm(2)= 0.000000 celldm(3)= 0.000000
|
|
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
|
|
|
|
crystal axes: (cart. coord. in units of alat)
|
|
a(1) = ( -0.500000 0.000000 0.500000 )
|
|
a(2) = ( 0.000000 0.500000 0.500000 )
|
|
a(3) = ( -0.500000 0.500000 0.000000 )
|
|
|
|
reciprocal axes: (cart. coord. in units 2 pi/alat)
|
|
b(1) = ( -1.000000 -1.000000 1.000000 )
|
|
b(2) = ( 1.000000 1.000000 1.000000 )
|
|
b(3) = ( -1.000000 1.000000 -1.000000 )
|
|
|
|
|
|
PseudoPot. # 1 for Si read from file:
|
|
/home/gcistaro/codes/q-e-kcw/pseudo/Si.upf
|
|
MD5 check sum: 9e2d726316af3d4752eea8ab0afbb951
|
|
Pseudo is Norm-conserving + core correction, Zval = 4.0
|
|
Generated using ONCVPSP code by D. R. Hamann
|
|
Using radial grid of 1510 points, 6 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 0
|
|
l(3) = 1
|
|
l(4) = 1
|
|
l(5) = 2
|
|
l(6) = 2
|
|
|
|
atomic species valence mass pseudopotential
|
|
Si 4.00 28.08500 Si( 1.00)
|
|
|
|
Starting magnetic structure
|
|
atomic species magnetization
|
|
Si 0.000
|
|
|
|
2 Sym. Ops. (no inversion) found
|
|
|
|
|
|
|
|
Cartesian axes
|
|
|
|
site n. atom positions (alat units)
|
|
1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
|
|
2 Si tau( 2) = ( -0.2500000 0.2500000 0.2500000 )
|
|
|
|
number of k points= 16
|
|
cart. coord. in units 2pi/alat
|
|
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.1250000
|
|
k( 2) = ( 0.0000000 1.0000000 0.0000000), wk = 0.0000000
|
|
k( 3) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.1250000
|
|
k( 4) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0000000
|
|
k( 5) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.1250000
|
|
k( 6) = ( 0.0000000 -0.0000000 0.0000000), wk = 0.0000000
|
|
k( 7) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.1250000
|
|
k( 8) = ( -0.5000000 0.5000000 -0.5000000), wk = 0.0000000
|
|
k( 9) = ( -0.5000000 -0.5000000 0.5000000), wk = 0.1250000
|
|
k( 10) = ( -0.5000000 0.5000000 0.5000000), wk = 0.0000000
|
|
k( 11) = ( -0.5000000 0.5000000 0.5000000), wk = 0.1250000
|
|
k( 12) = ( -0.5000000 1.5000000 0.5000000), wk = 0.0000000
|
|
k( 13) = ( 1.0000000 0.0000000 0.0000000), wk = 0.1250000
|
|
k( 14) = ( 1.0000000 1.0000000 0.0000000), wk = 0.0000000
|
|
k( 15) = ( 0.0000000 0.0000000 1.0000000), wk = 0.1250000
|
|
k( 16) = ( 0.0000000 1.0000000 1.0000000), wk = 0.0000000
|
|
|
|
Dense grid: 3287 G-vectors FFT dimensions: ( 24, 24, 24)
|
|
|
|
Estimated max dynamical RAM per process > 3.36 MB
|
|
|
|
The potential is recalculated from file :
|
|
/home/gcistaro/codes/q-e-kcw/tempdir/kcw/q4/Si.save/charge-density
|
|
|
|
Starting wfcs are 8 atomic wfcs
|
|
|
|
Band Structure Calculation
|
|
Davidson diagonalization with overlap
|
|
|
|
ethr = 1.25E-10, avg # of iterations = 10.1
|
|
|
|
total cpu time spent up to now is -1.0 secs
|
|
|
|
End of band structure calculation
|
|
|
|
------ SPIN UP ------------
|
|
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 411 PWs) bands (ev):
|
|
|
|
-5.7058 6.3432 6.3432 6.3432 8.7374 8.7374 8.7374
|
|
|
|
k = 0.0000 1.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k = 0.5000-0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 0.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 0.0000-1.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k = 0.0000-0.0000 0.0000 ( 411 PWs) bands (ev):
|
|
|
|
-5.7058 6.3432 6.3432 6.3432 8.7374 8.7374 8.7374
|
|
|
|
k =-0.5000-0.5000-0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k =-0.5000 0.5000-0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k =-0.5000-0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k =-0.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k =-0.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k =-0.5000 1.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 1.0000 0.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k = 1.0000 1.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k = 0.0000 0.0000 1.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k = 0.0000 1.0000 1.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
------ SPIN DOWN ----------
|
|
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 411 PWs) bands (ev):
|
|
|
|
-5.7058 6.3432 6.3432 6.3432 8.7374 8.7374 8.7374
|
|
|
|
k = 0.0000 1.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k = 0.5000-0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 0.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 0.0000-1.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k = 0.0000-0.0000 0.0000 ( 411 PWs) bands (ev):
|
|
|
|
-5.7058 6.3432 6.3432 6.3432 8.7374 8.7374 8.7374
|
|
|
|
k =-0.5000-0.5000-0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k =-0.5000 0.5000-0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k =-0.5000-0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k =-0.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k =-0.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k =-0.5000 1.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 1.0000 0.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k = 1.0000 1.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k = 0.0000 0.0000 1.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k = 0.0000 1.0000 1.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
highest occupied, lowest unoccupied level (ev): 6.3432 6.7657
|
|
|
|
Writing all to output data dir /home/gcistaro/codes/q-e-kcw/tempdir/kcw/q4/Si.save/ :
|
|
XML data file, pseudopotentials, collected wavefunctions
|
|
|
|
INFO: NSCF calculation DONE
|
|
|
|
|
|
iter # 1 total cpu time : 23.5 secs av.it.: 11.6
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.983E-07
|
|
|
|
iter # 2 total cpu time : 23.6 secs av.it.: 12.0
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.609E-06
|
|
|
|
iter # 3 total cpu time : 23.7 secs av.it.: 11.6
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.431E-09
|
|
|
|
iter # 4 total cpu time : 23.8 secs av.it.: 10.2
|
|
thresh= 8.621E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.819E-11
|
|
|
|
iter # 5 total cpu time : 23.9 secs av.it.: 10.8
|
|
thresh= 4.265E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.872E-12
|
|
|
|
iter # 6 total cpu time : 24.0 secs av.it.: 11.4
|
|
thresh= 1.968E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.105E-12
|
|
|
|
iter # 7 total cpu time : 24.0 secs av.it.: 11.4
|
|
thresh= 1.051E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.096E-13
|
|
|
|
iter # 8 total cpu time : 24.1 secs av.it.: 11.7
|
|
thresh= 3.311E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.126E-14
|
|
|
|
iter # 9 total cpu time : 24.2 secs av.it.: 11.4
|
|
thresh= 1.458E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.754E-14
|
|
|
|
iter # 10 total cpu time : 24.3 secs av.it.: 10.9
|
|
thresh= 1.660E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.803E-16
|
|
|
|
iter # 11 total cpu time : 24.4 secs av.it.: 11.6
|
|
thresh= 1.674E-10 alpha_mix = 0.700 |ddv_scf|^2 = 2.023E-16
|
|
|
|
iter # 12 total cpu time : 24.5 secs av.it.: 11.2
|
|
thresh= 1.422E-10 alpha_mix = 0.700 |ddv_scf|^2 = 2.907E-17
|
|
|
|
iter # 13 total cpu time : 24.6 secs av.it.: 11.2
|
|
thresh= 5.392E-11 alpha_mix = 0.700 |ddv_scf|^2 = 6.756E-18
|
|
|
|
iter # 14 total cpu time : 24.7 secs av.it.: 11.4
|
|
thresh= 2.599E-11 alpha_mix = 0.700 |ddv_scf|^2 = 1.036E-18
|
|
|
|
iter # 15 total cpu time : 24.7 secs av.it.: 11.7
|
|
thresh= 1.018E-11 alpha_mix = 0.700 |ddv_scf|^2 = 4.945E-19
|
|
|
|
iq = 4 iwann = 7 rPi_q = 0.00445228 -0.00000000 uPi_q = 0.02369123 -0.00000000 SH_q = 0.01903288 -0.00000000
|
|
|
|
Start LR calculation for the wannier # 8 iq = 4 spin = 1
|
|
|
|
SYM : number of symmetry for iwann = 8 : 2 (out of 48 )
|
|
SYM : iwann= 8 iq = 4 weight = 0.12500000
|
|
|
|
G-vector sticks info
|
|
--------------------
|
|
sticks: dense smooth PW G-vecs: dense smooth PW
|
|
Sum 295 295 109 3287 3287 749
|
|
|
|
Using Slab Decomposition
|
|
|
|
|
|
Title:
|
|
KCW Silicon screen
|
|
|
|
|
|
bravais-lattice index = 2
|
|
lattice parameter (alat) = 10.2631 a.u.
|
|
unit-cell volume = 270.2564 (a.u.)^3
|
|
number of atoms/cell = 2
|
|
number of atomic types = 1
|
|
number of electrons = 8.00 (up: 4.00, down: 4.00)
|
|
number of Kohn-Sham states= 7
|
|
kinetic-energy cutoff = 20.0000 Ry
|
|
charge density cutoff = 80.0000 Ry
|
|
Exchange-correlation= PW
|
|
( 1 4 0 0 0 0 0)
|
|
|
|
celldm(1)= 10.263102 celldm(2)= 0.000000 celldm(3)= 0.000000
|
|
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
|
|
|
|
crystal axes: (cart. coord. in units of alat)
|
|
a(1) = ( -0.500000 0.000000 0.500000 )
|
|
a(2) = ( 0.000000 0.500000 0.500000 )
|
|
a(3) = ( -0.500000 0.500000 0.000000 )
|
|
|
|
reciprocal axes: (cart. coord. in units 2 pi/alat)
|
|
b(1) = ( -1.000000 -1.000000 1.000000 )
|
|
b(2) = ( 1.000000 1.000000 1.000000 )
|
|
b(3) = ( -1.000000 1.000000 -1.000000 )
|
|
|
|
|
|
PseudoPot. # 1 for Si read from file:
|
|
/home/gcistaro/codes/q-e-kcw/pseudo/Si.upf
|
|
MD5 check sum: 9e2d726316af3d4752eea8ab0afbb951
|
|
Pseudo is Norm-conserving + core correction, Zval = 4.0
|
|
Generated using ONCVPSP code by D. R. Hamann
|
|
Using radial grid of 1510 points, 6 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 0
|
|
l(3) = 1
|
|
l(4) = 1
|
|
l(5) = 2
|
|
l(6) = 2
|
|
|
|
atomic species valence mass pseudopotential
|
|
Si 4.00 28.08500 Si( 1.00)
|
|
|
|
Starting magnetic structure
|
|
atomic species magnetization
|
|
Si 0.000
|
|
|
|
2 Sym. Ops. (no inversion) found
|
|
|
|
|
|
|
|
Cartesian axes
|
|
|
|
site n. atom positions (alat units)
|
|
1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
|
|
2 Si tau( 2) = ( -0.2500000 0.2500000 0.2500000 )
|
|
|
|
number of k points= 12
|
|
cart. coord. in units 2pi/alat
|
|
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.1250000
|
|
k( 2) = ( 0.0000000 1.0000000 0.0000000), wk = 0.0000000
|
|
k( 3) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.2500000
|
|
k( 4) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0000000
|
|
k( 5) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.1250000
|
|
k( 6) = ( 0.0000000 -0.0000000 0.0000000), wk = 0.0000000
|
|
k( 7) = ( -0.5000000 -0.5000000 0.5000000), wk = 0.1250000
|
|
k( 8) = ( -0.5000000 0.5000000 0.5000000), wk = 0.0000000
|
|
k( 9) = ( -0.5000000 0.5000000 0.5000000), wk = 0.1250000
|
|
k( 10) = ( -0.5000000 1.5000000 0.5000000), wk = 0.0000000
|
|
k( 11) = ( 1.0000000 0.0000000 0.0000000), wk = 0.2500000
|
|
k( 12) = ( 1.0000000 1.0000000 0.0000000), wk = 0.0000000
|
|
|
|
Dense grid: 3287 G-vectors FFT dimensions: ( 24, 24, 24)
|
|
|
|
Estimated max dynamical RAM per process > 3.36 MB
|
|
|
|
The potential is recalculated from file :
|
|
/home/gcistaro/codes/q-e-kcw/tempdir/kcw/q4/Si.save/charge-density
|
|
|
|
Starting wfcs are 8 atomic wfcs
|
|
|
|
Band Structure Calculation
|
|
Davidson diagonalization with overlap
|
|
|
|
ethr = 1.25E-10, avg # of iterations = 10.0
|
|
|
|
total cpu time spent up to now is -1.0 secs
|
|
|
|
End of band structure calculation
|
|
|
|
------ SPIN UP ------------
|
|
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 411 PWs) bands (ev):
|
|
|
|
-5.7058 6.3432 6.3432 6.3432 8.7374 8.7374 8.7374
|
|
|
|
k = 0.0000 1.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k = 0.5000-0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 0.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 0.0000-1.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k = 0.0000-0.0000 0.0000 ( 411 PWs) bands (ev):
|
|
|
|
-5.7058 6.3432 6.3432 6.3432 8.7374 8.7374 8.7374
|
|
|
|
k =-0.5000-0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k =-0.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k =-0.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k =-0.5000 1.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 1.0000 0.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k = 1.0000 1.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
------ SPIN DOWN ----------
|
|
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 411 PWs) bands (ev):
|
|
|
|
-5.7058 6.3432 6.3432 6.3432 8.7374 8.7374 8.7374
|
|
|
|
k = 0.0000 1.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k = 0.5000-0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 0.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 0.0000-1.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k = 0.0000-0.0000 0.0000 ( 411 PWs) bands (ev):
|
|
|
|
-5.7058 6.3432 6.3432 6.3432 8.7374 8.7374 8.7374
|
|
|
|
k =-0.5000-0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k =-0.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k =-0.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k =-0.5000 1.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 1.0000 0.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k = 1.0000 1.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
highest occupied, lowest unoccupied level (ev): 6.3432 6.7657
|
|
|
|
Writing all to output data dir /home/gcistaro/codes/q-e-kcw/tempdir/kcw/q4/Si.save/ :
|
|
XML data file, pseudopotentials, collected wavefunctions
|
|
|
|
INFO: NSCF calculation DONE
|
|
|
|
|
|
iter # 1 total cpu time : 25.0 secs av.it.: 11.8
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.982E-07
|
|
|
|
iter # 2 total cpu time : 25.1 secs av.it.: 12.1
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.609E-06
|
|
|
|
iter # 3 total cpu time : 25.2 secs av.it.: 11.8
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.431E-09
|
|
|
|
iter # 4 total cpu time : 25.2 secs av.it.: 10.5
|
|
thresh= 8.621E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.819E-11
|
|
|
|
iter # 5 total cpu time : 25.3 secs av.it.: 10.8
|
|
thresh= 4.265E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.872E-12
|
|
|
|
iter # 6 total cpu time : 25.4 secs av.it.: 11.5
|
|
thresh= 1.968E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.105E-12
|
|
|
|
iter # 7 total cpu time : 25.4 secs av.it.: 11.3
|
|
thresh= 1.051E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.096E-13
|
|
|
|
iter # 8 total cpu time : 25.5 secs av.it.: 11.6
|
|
thresh= 3.311E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.120E-14
|
|
|
|
iter # 9 total cpu time : 25.6 secs av.it.: 11.4
|
|
thresh= 1.456E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.745E-14
|
|
|
|
iter # 10 total cpu time : 25.6 secs av.it.: 10.8
|
|
thresh= 1.657E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.776E-16
|
|
|
|
iter # 11 total cpu time : 25.7 secs av.it.: 11.8
|
|
thresh= 1.666E-10 alpha_mix = 0.700 |ddv_scf|^2 = 1.956E-16
|
|
|
|
iter # 12 total cpu time : 25.8 secs av.it.: 11.3
|
|
thresh= 1.398E-10 alpha_mix = 0.700 |ddv_scf|^2 = 2.905E-17
|
|
|
|
iter # 13 total cpu time : 25.8 secs av.it.: 11.3
|
|
thresh= 5.389E-11 alpha_mix = 0.700 |ddv_scf|^2 = 6.839E-18
|
|
|
|
iter # 14 total cpu time : 25.9 secs av.it.: 11.6
|
|
thresh= 2.615E-11 alpha_mix = 0.700 |ddv_scf|^2 = 1.026E-18
|
|
|
|
iter # 15 total cpu time : 26.0 secs av.it.: 11.8
|
|
thresh= 1.013E-11 alpha_mix = 0.700 |ddv_scf|^2 = 4.982E-19
|
|
|
|
iq = 4 iwann = 8 rPi_q = 0.00222610 0.00000000 uPi_q = 0.01184549 -0.00000000 SH_q = 0.00951637 0.00000000
|
|
|
|
|
|
==============================================================================
|
|
Calculation of q = -0.5000000 -0.5000000 0.5000000 [Cart ]
|
|
Calculation of q = 0.5000000 0.0000000 0.0000000 [Cryst]
|
|
==============================================================================
|
|
|
|
INFO: prepare_q DONE
|
|
|
|
INFO: rhowan_q(r) RETRIEVED
|
|
|
|
|
|
Start LR calculation for the wannier # 1 iq = 5 spin = 1
|
|
|
|
SYM : iq = 5 NOT DONE for WF = 1 as bz2ibz is -1
|
|
|
|
Start LR calculation for the wannier # 2 iq = 5 spin = 1
|
|
|
|
SYM : iq = 5 NOT DONE for WF = 2 as bz2ibz is -1
|
|
|
|
Start LR calculation for the wannier # 3 iq = 5 spin = 1
|
|
|
|
SYM : number of symmetry for iwann = 3 : 6 (out of 48 )
|
|
SYM : iwann= 3 iq = 5 weight = 0.12500000
|
|
|
|
G-vector sticks info
|
|
--------------------
|
|
sticks: dense smooth PW G-vecs: dense smooth PW
|
|
Sum 295 295 109 3287 3287 749
|
|
|
|
Using Slab Decomposition
|
|
|
|
|
|
Title:
|
|
KCW Silicon screen
|
|
|
|
|
|
bravais-lattice index = 2
|
|
lattice parameter (alat) = 10.2631 a.u.
|
|
unit-cell volume = 270.2564 (a.u.)^3
|
|
number of atoms/cell = 2
|
|
number of atomic types = 1
|
|
number of electrons = 8.00 (up: 4.00, down: 4.00)
|
|
number of Kohn-Sham states= 7
|
|
kinetic-energy cutoff = 20.0000 Ry
|
|
charge density cutoff = 80.0000 Ry
|
|
Exchange-correlation= PW
|
|
( 1 4 0 0 0 0 0)
|
|
|
|
celldm(1)= 10.263102 celldm(2)= 0.000000 celldm(3)= 0.000000
|
|
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
|
|
|
|
crystal axes: (cart. coord. in units of alat)
|
|
a(1) = ( -0.500000 0.000000 0.500000 )
|
|
a(2) = ( 0.000000 0.500000 0.500000 )
|
|
a(3) = ( -0.500000 0.500000 0.000000 )
|
|
|
|
reciprocal axes: (cart. coord. in units 2 pi/alat)
|
|
b(1) = ( -1.000000 -1.000000 1.000000 )
|
|
b(2) = ( 1.000000 1.000000 1.000000 )
|
|
b(3) = ( -1.000000 1.000000 -1.000000 )
|
|
|
|
|
|
PseudoPot. # 1 for Si read from file:
|
|
/home/gcistaro/codes/q-e-kcw/pseudo/Si.upf
|
|
MD5 check sum: 9e2d726316af3d4752eea8ab0afbb951
|
|
Pseudo is Norm-conserving + core correction, Zval = 4.0
|
|
Generated using ONCVPSP code by D. R. Hamann
|
|
Using radial grid of 1510 points, 6 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 0
|
|
l(3) = 1
|
|
l(4) = 1
|
|
l(5) = 2
|
|
l(6) = 2
|
|
|
|
atomic species valence mass pseudopotential
|
|
Si 4.00 28.08500 Si( 1.00)
|
|
|
|
Starting magnetic structure
|
|
atomic species magnetization
|
|
Si 0.000
|
|
|
|
6 Sym. Ops. (no inversion) found
|
|
|
|
|
|
|
|
Cartesian axes
|
|
|
|
site n. atom positions (alat units)
|
|
1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
|
|
2 Si tau( 2) = ( -0.2500000 0.2500000 0.2500000 )
|
|
|
|
number of k points= 8
|
|
cart. coord. in units 2pi/alat
|
|
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.1250000
|
|
k( 2) = ( -0.5000000 -0.5000000 0.5000000), wk = 0.0000000
|
|
k( 3) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.3750000
|
|
k( 4) = ( 0.0000000 -1.0000000 1.0000000), wk = 0.0000000
|
|
k( 5) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.3750000
|
|
k( 6) = ( -0.5000000 -1.5000000 0.5000000), wk = 0.0000000
|
|
k( 7) = ( 0.5000000 0.5000000 -0.5000000), wk = 0.1250000
|
|
k( 8) = ( 0.0000000 0.0000000 -0.0000000), wk = 0.0000000
|
|
|
|
Dense grid: 3287 G-vectors FFT dimensions: ( 24, 24, 24)
|
|
|
|
Estimated max dynamical RAM per process > 3.35 MB
|
|
|
|
The potential is recalculated from file :
|
|
/home/gcistaro/codes/q-e-kcw/tempdir/kcw/q5/Si.save/charge-density
|
|
|
|
Starting wfcs are 8 atomic wfcs
|
|
|
|
Band Structure Calculation
|
|
Davidson diagonalization with overlap
|
|
|
|
ethr = 1.25E-10, avg # of iterations = 9.8
|
|
|
|
total cpu time spent up to now is -1.0 secs
|
|
|
|
End of band structure calculation
|
|
|
|
------ SPIN UP ------------
|
|
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 411 PWs) bands (ev):
|
|
|
|
-5.7058 6.3432 6.3432 6.3432 8.7374 8.7374 8.7374
|
|
|
|
k =-0.5000-0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 0.5000-0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 0.0000-1.0000 1.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k = 0.0000-1.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k =-0.5000-1.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 0.5000 0.5000-0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 0.0000 0.0000-0.0000 ( 411 PWs) bands (ev):
|
|
|
|
-5.7058 6.3432 6.3432 6.3432 8.7374 8.7374 8.7374
|
|
|
|
------ SPIN DOWN ----------
|
|
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 411 PWs) bands (ev):
|
|
|
|
-5.7058 6.3432 6.3432 6.3432 8.7374 8.7374 8.7374
|
|
|
|
k =-0.5000-0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 0.5000-0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 0.0000-1.0000 1.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k = 0.0000-1.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k =-0.5000-1.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 0.5000 0.5000-0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 0.0000 0.0000-0.0000 ( 411 PWs) bands (ev):
|
|
|
|
-5.7058 6.3432 6.3432 6.3432 8.7374 8.7374 8.7374
|
|
|
|
highest occupied, lowest unoccupied level (ev): 6.3432 6.7657
|
|
|
|
Writing all to output data dir /home/gcistaro/codes/q-e-kcw/tempdir/kcw/q5/Si.save/ :
|
|
XML data file, pseudopotentials, collected wavefunctions
|
|
|
|
INFO: NSCF calculation DONE
|
|
|
|
|
|
iter # 1 total cpu time : 26.2 secs av.it.: 11.6
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.579E-05
|
|
|
|
iter # 2 total cpu time : 26.2 secs av.it.: 12.5
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 8.514E-05
|
|
|
|
iter # 3 total cpu time : 26.3 secs av.it.: 12.2
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.211E-09
|
|
|
|
iter # 4 total cpu time : 26.3 secs av.it.: 10.5
|
|
thresh= 4.702E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.058E-10
|
|
|
|
iter # 5 total cpu time : 26.4 secs av.it.: 10.6
|
|
thresh= 1.434E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.232E-12
|
|
|
|
iter # 6 total cpu time : 26.4 secs av.it.: 11.0
|
|
thresh= 2.287E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.100E-13
|
|
|
|
iter # 7 total cpu time : 26.5 secs av.it.: 11.0
|
|
thresh= 3.317E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.123E-14
|
|
|
|
iter # 8 total cpu time : 26.5 secs av.it.: 11.2
|
|
thresh= 1.060E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.236E-16
|
|
|
|
iter # 9 total cpu time : 26.6 secs av.it.: 11.5
|
|
thresh= 1.495E-10 alpha_mix = 0.700 |ddv_scf|^2 = 2.234E-17
|
|
|
|
iter # 10 total cpu time : 26.6 secs av.it.: 11.8
|
|
thresh= 4.727E-11 alpha_mix = 0.700 |ddv_scf|^2 = 2.229E-18
|
|
|
|
iter # 11 total cpu time : 26.7 secs av.it.: 11.9
|
|
thresh= 1.493E-11 alpha_mix = 0.700 |ddv_scf|^2 = 2.650E-19
|
|
|
|
iq = 5 iwann = 3 rPi_q = 0.00998931 0.00000000 uPi_q = 0.05952885 0.00000000 SH_q = 0.03746805 0.00000000
|
|
|
|
Start LR calculation for the wannier # 4 iq = 5 spin = 1
|
|
|
|
SYM : iq = 5 NOT DONE for WF = 4 as bz2ibz is -1
|
|
|
|
Start LR calculation for the wannier # 5 iq = 5 spin = 1
|
|
|
|
SYM : iq = 5 NOT DONE for WF = 5 as bz2ibz is -1
|
|
|
|
Start LR calculation for the wannier # 6 iq = 5 spin = 1
|
|
|
|
SYM : iq = 5 NOT DONE for WF = 6 as bz2ibz is -1
|
|
|
|
Start LR calculation for the wannier # 7 iq = 5 spin = 1
|
|
|
|
SYM : iq = 5 NOT DONE for WF = 7 as bz2ibz is -1
|
|
|
|
Start LR calculation for the wannier # 8 iq = 5 spin = 1
|
|
|
|
SYM : number of symmetry for iwann = 8 : 2 (out of 48 )
|
|
SYM : iwann= 8 iq = 5 weight = 0.12500000
|
|
|
|
G-vector sticks info
|
|
--------------------
|
|
sticks: dense smooth PW G-vecs: dense smooth PW
|
|
Sum 295 295 109 3287 3287 749
|
|
|
|
Using Slab Decomposition
|
|
|
|
|
|
Title:
|
|
KCW Silicon screen
|
|
|
|
|
|
bravais-lattice index = 2
|
|
lattice parameter (alat) = 10.2631 a.u.
|
|
unit-cell volume = 270.2564 (a.u.)^3
|
|
number of atoms/cell = 2
|
|
number of atomic types = 1
|
|
number of electrons = 8.00 (up: 4.00, down: 4.00)
|
|
number of Kohn-Sham states= 7
|
|
kinetic-energy cutoff = 20.0000 Ry
|
|
charge density cutoff = 80.0000 Ry
|
|
Exchange-correlation= PW
|
|
( 1 4 0 0 0 0 0)
|
|
|
|
celldm(1)= 10.263102 celldm(2)= 0.000000 celldm(3)= 0.000000
|
|
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
|
|
|
|
crystal axes: (cart. coord. in units of alat)
|
|
a(1) = ( -0.500000 0.000000 0.500000 )
|
|
a(2) = ( 0.000000 0.500000 0.500000 )
|
|
a(3) = ( -0.500000 0.500000 0.000000 )
|
|
|
|
reciprocal axes: (cart. coord. in units 2 pi/alat)
|
|
b(1) = ( -1.000000 -1.000000 1.000000 )
|
|
b(2) = ( 1.000000 1.000000 1.000000 )
|
|
b(3) = ( -1.000000 1.000000 -1.000000 )
|
|
|
|
|
|
PseudoPot. # 1 for Si read from file:
|
|
/home/gcistaro/codes/q-e-kcw/pseudo/Si.upf
|
|
MD5 check sum: 9e2d726316af3d4752eea8ab0afbb951
|
|
Pseudo is Norm-conserving + core correction, Zval = 4.0
|
|
Generated using ONCVPSP code by D. R. Hamann
|
|
Using radial grid of 1510 points, 6 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 0
|
|
l(3) = 1
|
|
l(4) = 1
|
|
l(5) = 2
|
|
l(6) = 2
|
|
|
|
atomic species valence mass pseudopotential
|
|
Si 4.00 28.08500 Si( 1.00)
|
|
|
|
Starting magnetic structure
|
|
atomic species magnetization
|
|
Si 0.000
|
|
|
|
2 Sym. Ops. (no inversion) found
|
|
|
|
|
|
|
|
Cartesian axes
|
|
|
|
site n. atom positions (alat units)
|
|
1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
|
|
2 Si tau( 2) = ( -0.2500000 0.2500000 0.2500000 )
|
|
|
|
number of k points= 12
|
|
cart. coord. in units 2pi/alat
|
|
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.1250000
|
|
k( 2) = ( -0.5000000 -0.5000000 0.5000000), wk = 0.0000000
|
|
k( 3) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.2500000
|
|
k( 4) = ( 0.0000000 -1.0000000 1.0000000), wk = 0.0000000
|
|
k( 5) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.1250000
|
|
k( 6) = ( -0.5000000 -1.5000000 0.5000000), wk = 0.0000000
|
|
k( 7) = ( -0.5000000 0.5000000 0.5000000), wk = 0.1250000
|
|
k( 8) = ( -1.0000000 0.0000000 1.0000000), wk = 0.0000000
|
|
k( 9) = ( 0.5000000 0.5000000 -0.5000000), wk = 0.1250000
|
|
k( 10) = ( 0.0000000 0.0000000 -0.0000000), wk = 0.0000000
|
|
k( 11) = ( -1.0000000 0.0000000 0.0000000), wk = 0.2500000
|
|
k( 12) = ( -1.5000000 -0.5000000 0.5000000), wk = 0.0000000
|
|
|
|
Dense grid: 3287 G-vectors FFT dimensions: ( 24, 24, 24)
|
|
|
|
Estimated max dynamical RAM per process > 3.35 MB
|
|
|
|
The potential is recalculated from file :
|
|
/home/gcistaro/codes/q-e-kcw/tempdir/kcw/q5/Si.save/charge-density
|
|
|
|
Starting wfcs are 8 atomic wfcs
|
|
|
|
Band Structure Calculation
|
|
Davidson diagonalization with overlap
|
|
|
|
ethr = 1.25E-10, avg # of iterations = 10.0
|
|
|
|
total cpu time spent up to now is -1.0 secs
|
|
|
|
End of band structure calculation
|
|
|
|
------ SPIN UP ------------
|
|
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 411 PWs) bands (ev):
|
|
|
|
-5.7058 6.3432 6.3432 6.3432 8.7374 8.7374 8.7374
|
|
|
|
k =-0.5000-0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 0.5000-0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 0.0000-1.0000 1.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k = 0.0000-1.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k =-0.5000-1.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k =-0.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k =-1.0000 0.0000 1.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k = 0.5000 0.5000-0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 0.0000 0.0000-0.0000 ( 411 PWs) bands (ev):
|
|
|
|
-5.7058 6.3432 6.3432 6.3432 8.7374 8.7374 8.7374
|
|
|
|
k =-1.0000 0.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k =-1.5000-0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
------ SPIN DOWN ----------
|
|
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 411 PWs) bands (ev):
|
|
|
|
-5.7058 6.3432 6.3432 6.3432 8.7374 8.7374 8.7374
|
|
|
|
k =-0.5000-0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 0.5000-0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 0.0000-1.0000 1.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k = 0.0000-1.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k =-0.5000-1.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k =-0.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k =-1.0000 0.0000 1.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k = 0.5000 0.5000-0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 0.0000 0.0000-0.0000 ( 411 PWs) bands (ev):
|
|
|
|
-5.7058 6.3432 6.3432 6.3432 8.7374 8.7374 8.7374
|
|
|
|
k =-1.0000 0.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k =-1.5000-0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
highest occupied, lowest unoccupied level (ev): 6.3432 6.7657
|
|
|
|
Writing all to output data dir /home/gcistaro/codes/q-e-kcw/tempdir/kcw/q5/Si.save/ :
|
|
XML data file, pseudopotentials, collected wavefunctions
|
|
|
|
INFO: NSCF calculation DONE
|
|
|
|
|
|
iter # 1 total cpu time : 27.0 secs av.it.: 11.7
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.554E-07
|
|
|
|
iter # 2 total cpu time : 27.1 secs av.it.: 11.9
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.935E-06
|
|
|
|
iter # 3 total cpu time : 27.1 secs av.it.: 11.5
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.222E-09
|
|
|
|
iter # 4 total cpu time : 27.2 secs av.it.: 10.8
|
|
thresh= 5.676E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.000E-11
|
|
|
|
iter # 5 total cpu time : 27.2 secs av.it.: 10.8
|
|
thresh= 4.473E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.111E-12
|
|
|
|
iter # 6 total cpu time : 27.3 secs av.it.: 11.5
|
|
thresh= 1.453E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.054E-14
|
|
|
|
iter # 7 total cpu time : 27.4 secs av.it.: 11.6
|
|
thresh= 2.013E-09 alpha_mix = 0.700 |ddv_scf|^2 = 3.902E-15
|
|
|
|
iter # 8 total cpu time : 27.4 secs av.it.: 11.7
|
|
thresh= 6.247E-10 alpha_mix = 0.700 |ddv_scf|^2 = 1.407E-15
|
|
|
|
iter # 9 total cpu time : 27.5 secs av.it.: 11.7
|
|
thresh= 3.751E-10 alpha_mix = 0.700 |ddv_scf|^2 = 2.599E-16
|
|
|
|
iter # 10 total cpu time : 27.6 secs av.it.: 11.1
|
|
thresh= 1.612E-10 alpha_mix = 0.700 |ddv_scf|^2 = 5.420E-17
|
|
|
|
iter # 11 total cpu time : 27.6 secs av.it.: 11.0
|
|
thresh= 7.362E-11 alpha_mix = 0.700 |ddv_scf|^2 = 3.770E-18
|
|
|
|
iter # 12 total cpu time : 27.7 secs av.it.: 11.5
|
|
thresh= 1.942E-11 alpha_mix = 0.700 |ddv_scf|^2 = 9.880E-19
|
|
|
|
iq = 5 iwann = 8 rPi_q = -0.00000706 0.00000000 uPi_q = 0.00568005 -0.00000000 SH_q = 0.00612289 -0.00000000
|
|
|
|
|
|
==============================================================================
|
|
Calculation of q = -1.0000000 0.0000000 0.0000000 [Cart ]
|
|
Calculation of q = 0.5000000 0.0000000 0.5000000 [Cryst]
|
|
==============================================================================
|
|
|
|
INFO: prepare_q DONE
|
|
|
|
INFO: rhowan_q(r) RETRIEVED
|
|
|
|
|
|
Start LR calculation for the wannier # 1 iq = 6 spin = 1
|
|
|
|
SYM : iq = 6 NOT DONE for WF = 1 as bz2ibz is -1
|
|
|
|
Start LR calculation for the wannier # 2 iq = 6 spin = 1
|
|
|
|
SYM : iq = 6 NOT DONE for WF = 2 as bz2ibz is -1
|
|
|
|
Start LR calculation for the wannier # 3 iq = 6 spin = 1
|
|
|
|
SYM : iq = 6 NOT DONE for WF = 3 as bz2ibz is -1
|
|
|
|
Start LR calculation for the wannier # 4 iq = 6 spin = 1
|
|
|
|
SYM : iq = 6 NOT DONE for WF = 4 as bz2ibz is -1
|
|
|
|
Start LR calculation for the wannier # 5 iq = 6 spin = 1
|
|
|
|
SYM : number of symmetry for iwann = 5 : 2 (out of 48 )
|
|
SYM : iwann= 5 iq = 6 weight = 0.12500000
|
|
|
|
G-vector sticks info
|
|
--------------------
|
|
sticks: dense smooth PW G-vecs: dense smooth PW
|
|
Sum 295 295 121 3287 3287 869
|
|
|
|
Using Slab Decomposition
|
|
|
|
|
|
Title:
|
|
KCW Silicon screen
|
|
|
|
|
|
bravais-lattice index = 2
|
|
lattice parameter (alat) = 10.2631 a.u.
|
|
unit-cell volume = 270.2564 (a.u.)^3
|
|
number of atoms/cell = 2
|
|
number of atomic types = 1
|
|
number of electrons = 8.00 (up: 4.00, down: 4.00)
|
|
number of Kohn-Sham states= 7
|
|
kinetic-energy cutoff = 20.0000 Ry
|
|
charge density cutoff = 80.0000 Ry
|
|
Exchange-correlation= PW
|
|
( 1 4 0 0 0 0 0)
|
|
|
|
celldm(1)= 10.263102 celldm(2)= 0.000000 celldm(3)= 0.000000
|
|
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
|
|
|
|
crystal axes: (cart. coord. in units of alat)
|
|
a(1) = ( -0.500000 0.000000 0.500000 )
|
|
a(2) = ( 0.000000 0.500000 0.500000 )
|
|
a(3) = ( -0.500000 0.500000 0.000000 )
|
|
|
|
reciprocal axes: (cart. coord. in units 2 pi/alat)
|
|
b(1) = ( -1.000000 -1.000000 1.000000 )
|
|
b(2) = ( 1.000000 1.000000 1.000000 )
|
|
b(3) = ( -1.000000 1.000000 -1.000000 )
|
|
|
|
|
|
PseudoPot. # 1 for Si read from file:
|
|
/home/gcistaro/codes/q-e-kcw/pseudo/Si.upf
|
|
MD5 check sum: 9e2d726316af3d4752eea8ab0afbb951
|
|
Pseudo is Norm-conserving + core correction, Zval = 4.0
|
|
Generated using ONCVPSP code by D. R. Hamann
|
|
Using radial grid of 1510 points, 6 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 0
|
|
l(3) = 1
|
|
l(4) = 1
|
|
l(5) = 2
|
|
l(6) = 2
|
|
|
|
atomic species valence mass pseudopotential
|
|
Si 4.00 28.08500 Si( 1.00)
|
|
|
|
Starting magnetic structure
|
|
atomic species magnetization
|
|
Si 0.000
|
|
|
|
2 Sym. Ops. (no inversion) found
|
|
|
|
|
|
|
|
Cartesian axes
|
|
|
|
site n. atom positions (alat units)
|
|
1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
|
|
2 Si tau( 2) = ( -0.2500000 0.2500000 0.2500000 )
|
|
|
|
number of k points= 12
|
|
cart. coord. in units 2pi/alat
|
|
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.1250000
|
|
k( 2) = ( -1.0000000 0.0000000 0.0000000), wk = 0.0000000
|
|
k( 3) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.2500000
|
|
k( 4) = ( -0.5000000 -0.5000000 0.5000000), wk = 0.0000000
|
|
k( 5) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.2500000
|
|
k( 6) = ( -1.0000000 -1.0000000 0.0000000), wk = 0.0000000
|
|
k( 7) = ( -0.5000000 0.5000000 0.5000000), wk = 0.1250000
|
|
k( 8) = ( -1.5000000 0.5000000 0.5000000), wk = 0.0000000
|
|
k( 9) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.1250000
|
|
k( 10) = ( -1.5000000 -0.5000000 -0.5000000), wk = 0.0000000
|
|
k( 11) = ( -1.0000000 0.0000000 0.0000000), wk = 0.1250000
|
|
k( 12) = ( -2.0000000 0.0000000 0.0000000), wk = 0.0000000
|
|
|
|
Dense grid: 3287 G-vectors FFT dimensions: ( 24, 24, 24)
|
|
|
|
Estimated max dynamical RAM per process > 3.36 MB
|
|
|
|
The potential is recalculated from file :
|
|
/home/gcistaro/codes/q-e-kcw/tempdir/kcw/q6/Si.save/charge-density
|
|
|
|
Starting wfcs are 8 atomic wfcs
|
|
|
|
Band Structure Calculation
|
|
Davidson diagonalization with overlap
|
|
|
|
ethr = 1.25E-10, avg # of iterations = 10.0
|
|
|
|
total cpu time spent up to now is -1.0 secs
|
|
|
|
End of band structure calculation
|
|
|
|
------ SPIN UP ------------
|
|
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 411 PWs) bands (ev):
|
|
|
|
-5.7058 6.3432 6.3432 6.3432 8.7374 8.7374 8.7374
|
|
|
|
k =-1.0000 0.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k = 0.5000-0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k =-0.5000-0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 0.0000-1.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k =-1.0000-1.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k =-0.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k =-1.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k =-0.5000-0.5000-0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k =-1.5000-0.5000-0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k =-1.0000 0.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k =-2.0000 0.0000 0.0000 ( 411 PWs) bands (ev):
|
|
|
|
-5.7058 6.3432 6.3432 6.3432 8.7374 8.7374 8.7374
|
|
|
|
------ SPIN DOWN ----------
|
|
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 411 PWs) bands (ev):
|
|
|
|
-5.7058 6.3432 6.3432 6.3432 8.7374 8.7374 8.7374
|
|
|
|
k =-1.0000 0.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k = 0.5000-0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k =-0.5000-0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 0.0000-1.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k =-1.0000-1.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k =-0.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k =-1.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k =-0.5000-0.5000-0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k =-1.5000-0.5000-0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k =-1.0000 0.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k =-2.0000 0.0000 0.0000 ( 411 PWs) bands (ev):
|
|
|
|
-5.7058 6.3432 6.3432 6.3432 8.7374 8.7374 8.7374
|
|
|
|
highest occupied, lowest unoccupied level (ev): 6.3432 6.7657
|
|
|
|
Writing all to output data dir /home/gcistaro/codes/q-e-kcw/tempdir/kcw/q6/Si.save/ :
|
|
XML data file, pseudopotentials, collected wavefunctions
|
|
|
|
INFO: NSCF calculation DONE
|
|
|
|
|
|
iter # 1 total cpu time : 28.0 secs av.it.: 11.8
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.982E-07
|
|
|
|
iter # 2 total cpu time : 28.1 secs av.it.: 12.1
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.609E-06
|
|
|
|
iter # 3 total cpu time : 28.1 secs av.it.: 11.7
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.431E-09
|
|
|
|
iter # 4 total cpu time : 28.2 secs av.it.: 10.5
|
|
thresh= 8.621E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.819E-11
|
|
|
|
iter # 5 total cpu time : 28.3 secs av.it.: 10.8
|
|
thresh= 4.265E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.872E-12
|
|
|
|
iter # 6 total cpu time : 28.3 secs av.it.: 11.6
|
|
thresh= 1.968E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.105E-12
|
|
|
|
iter # 7 total cpu time : 28.4 secs av.it.: 11.3
|
|
thresh= 1.051E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.096E-13
|
|
|
|
iter # 8 total cpu time : 28.5 secs av.it.: 11.8
|
|
thresh= 3.311E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.136E-14
|
|
|
|
iter # 9 total cpu time : 28.5 secs av.it.: 11.5
|
|
thresh= 1.462E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.773E-14
|
|
|
|
iter # 10 total cpu time : 28.6 secs av.it.: 10.9
|
|
thresh= 1.665E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.885E-16
|
|
|
|
iter # 11 total cpu time : 28.7 secs av.it.: 11.8
|
|
thresh= 1.699E-10 alpha_mix = 0.700 |ddv_scf|^2 = 2.201E-16
|
|
|
|
iter # 12 total cpu time : 28.7 secs av.it.: 11.3
|
|
thresh= 1.483E-10 alpha_mix = 0.700 |ddv_scf|^2 = 2.905E-17
|
|
|
|
iter # 13 total cpu time : 28.8 secs av.it.: 11.3
|
|
thresh= 5.390E-11 alpha_mix = 0.700 |ddv_scf|^2 = 6.595E-18
|
|
|
|
iter # 14 total cpu time : 28.9 secs av.it.: 11.7
|
|
thresh= 2.568E-11 alpha_mix = 0.700 |ddv_scf|^2 = 1.064E-18
|
|
|
|
iter # 15 total cpu time : 28.9 secs av.it.: 11.8
|
|
thresh= 1.032E-11 alpha_mix = 0.700 |ddv_scf|^2 = 4.878E-19
|
|
|
|
iq = 6 iwann = 5 rPi_q = 0.00222607 0.00000000 uPi_q = 0.01184539 -0.00000000 SH_q = 0.00951631 0.00000000
|
|
|
|
Start LR calculation for the wannier # 6 iq = 6 spin = 1
|
|
|
|
SYM : iq = 6 NOT DONE for WF = 6 as bz2ibz is -1
|
|
|
|
Start LR calculation for the wannier # 7 iq = 6 spin = 1
|
|
|
|
SYM : iq = 6 NOT DONE for WF = 7 as bz2ibz is -1
|
|
|
|
Start LR calculation for the wannier # 8 iq = 6 spin = 1
|
|
|
|
SYM : number of symmetry for iwann = 8 : 2 (out of 48 )
|
|
SYM : iwann= 8 iq = 6 weight = 0.25000000
|
|
|
|
G-vector sticks info
|
|
--------------------
|
|
sticks: dense smooth PW G-vecs: dense smooth PW
|
|
Sum 295 295 121 3287 3287 869
|
|
|
|
Using Slab Decomposition
|
|
|
|
|
|
Title:
|
|
KCW Silicon screen
|
|
|
|
|
|
bravais-lattice index = 2
|
|
lattice parameter (alat) = 10.2631 a.u.
|
|
unit-cell volume = 270.2564 (a.u.)^3
|
|
number of atoms/cell = 2
|
|
number of atomic types = 1
|
|
number of electrons = 8.00 (up: 4.00, down: 4.00)
|
|
number of Kohn-Sham states= 7
|
|
kinetic-energy cutoff = 20.0000 Ry
|
|
charge density cutoff = 80.0000 Ry
|
|
Exchange-correlation= PW
|
|
( 1 4 0 0 0 0 0)
|
|
|
|
celldm(1)= 10.263102 celldm(2)= 0.000000 celldm(3)= 0.000000
|
|
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
|
|
|
|
crystal axes: (cart. coord. in units of alat)
|
|
a(1) = ( -0.500000 0.000000 0.500000 )
|
|
a(2) = ( 0.000000 0.500000 0.500000 )
|
|
a(3) = ( -0.500000 0.500000 0.000000 )
|
|
|
|
reciprocal axes: (cart. coord. in units 2 pi/alat)
|
|
b(1) = ( -1.000000 -1.000000 1.000000 )
|
|
b(2) = ( 1.000000 1.000000 1.000000 )
|
|
b(3) = ( -1.000000 1.000000 -1.000000 )
|
|
|
|
|
|
PseudoPot. # 1 for Si read from file:
|
|
/home/gcistaro/codes/q-e-kcw/pseudo/Si.upf
|
|
MD5 check sum: 9e2d726316af3d4752eea8ab0afbb951
|
|
Pseudo is Norm-conserving + core correction, Zval = 4.0
|
|
Generated using ONCVPSP code by D. R. Hamann
|
|
Using radial grid of 1510 points, 6 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 0
|
|
l(3) = 1
|
|
l(4) = 1
|
|
l(5) = 2
|
|
l(6) = 2
|
|
|
|
atomic species valence mass pseudopotential
|
|
Si 4.00 28.08500 Si( 1.00)
|
|
|
|
Starting magnetic structure
|
|
atomic species magnetization
|
|
Si 0.000
|
|
|
|
2 Sym. Ops. (no inversion) found
|
|
|
|
|
|
|
|
Cartesian axes
|
|
|
|
site n. atom positions (alat units)
|
|
1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
|
|
2 Si tau( 2) = ( -0.2500000 0.2500000 0.2500000 )
|
|
|
|
number of k points= 16
|
|
cart. coord. in units 2pi/alat
|
|
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.1250000
|
|
k( 2) = ( -1.0000000 0.0000000 0.0000000), wk = 0.0000000
|
|
k( 3) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.1250000
|
|
k( 4) = ( -0.5000000 -0.5000000 0.5000000), wk = 0.0000000
|
|
k( 5) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.1250000
|
|
k( 6) = ( -1.0000000 -1.0000000 0.0000000), wk = 0.0000000
|
|
k( 7) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.1250000
|
|
k( 8) = ( -1.5000000 -0.5000000 -0.5000000), wk = 0.0000000
|
|
k( 9) = ( -0.5000000 0.5000000 0.5000000), wk = 0.1250000
|
|
k( 10) = ( -1.5000000 0.5000000 0.5000000), wk = 0.0000000
|
|
k( 11) = ( 0.5000000 0.5000000 -0.5000000), wk = 0.1250000
|
|
k( 12) = ( -0.5000000 0.5000000 -0.5000000), wk = 0.0000000
|
|
k( 13) = ( -1.0000000 0.0000000 0.0000000), wk = 0.1250000
|
|
k( 14) = ( -2.0000000 0.0000000 0.0000000), wk = 0.0000000
|
|
k( 15) = ( 0.0000000 0.0000000 1.0000000), wk = 0.1250000
|
|
k( 16) = ( -1.0000000 0.0000000 1.0000000), wk = 0.0000000
|
|
|
|
Dense grid: 3287 G-vectors FFT dimensions: ( 24, 24, 24)
|
|
|
|
Estimated max dynamical RAM per process > 3.36 MB
|
|
|
|
The potential is recalculated from file :
|
|
/home/gcistaro/codes/q-e-kcw/tempdir/kcw/q6/Si.save/charge-density
|
|
|
|
Starting wfcs are 8 atomic wfcs
|
|
|
|
Band Structure Calculation
|
|
Davidson diagonalization with overlap
|
|
|
|
ethr = 1.25E-10, avg # of iterations = 10.1
|
|
|
|
total cpu time spent up to now is -1.0 secs
|
|
|
|
End of band structure calculation
|
|
|
|
------ SPIN UP ------------
|
|
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 411 PWs) bands (ev):
|
|
|
|
-5.7058 6.3432 6.3432 6.3432 8.7374 8.7374 8.7374
|
|
|
|
k =-1.0000 0.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k = 0.5000-0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k =-0.5000-0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 0.0000-1.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k =-1.0000-1.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k =-0.5000-0.5000-0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k =-1.5000-0.5000-0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k =-0.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k =-1.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 0.5000 0.5000-0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k =-0.5000 0.5000-0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k =-1.0000 0.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k =-2.0000 0.0000 0.0000 ( 411 PWs) bands (ev):
|
|
|
|
-5.7058 6.3432 6.3432 6.3432 8.7374 8.7374 8.7374
|
|
|
|
k = 0.0000 0.0000 1.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k =-1.0000 0.0000 1.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
------ SPIN DOWN ----------
|
|
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 411 PWs) bands (ev):
|
|
|
|
-5.7058 6.3432 6.3432 6.3432 8.7374 8.7374 8.7374
|
|
|
|
k =-1.0000 0.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k = 0.5000-0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k =-0.5000-0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 0.0000-1.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k =-1.0000-1.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k =-0.5000-0.5000-0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k =-1.5000-0.5000-0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k =-0.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k =-1.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 0.5000 0.5000-0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k =-0.5000 0.5000-0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k =-1.0000 0.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k =-2.0000 0.0000 0.0000 ( 411 PWs) bands (ev):
|
|
|
|
-5.7058 6.3432 6.3432 6.3432 8.7374 8.7374 8.7374
|
|
|
|
k = 0.0000 0.0000 1.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k =-1.0000 0.0000 1.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
highest occupied, lowest unoccupied level (ev): 6.3432 6.7657
|
|
|
|
Writing all to output data dir /home/gcistaro/codes/q-e-kcw/tempdir/kcw/q6/Si.save/ :
|
|
XML data file, pseudopotentials, collected wavefunctions
|
|
|
|
INFO: NSCF calculation DONE
|
|
|
|
|
|
iter # 1 total cpu time : 29.3 secs av.it.: 11.8
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.982E-07
|
|
|
|
iter # 2 total cpu time : 29.4 secs av.it.: 12.0
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.609E-06
|
|
|
|
iter # 3 total cpu time : 29.5 secs av.it.: 11.6
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.431E-09
|
|
|
|
iter # 4 total cpu time : 29.6 secs av.it.: 10.2
|
|
thresh= 8.621E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.819E-11
|
|
|
|
iter # 5 total cpu time : 29.7 secs av.it.: 10.7
|
|
thresh= 4.265E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.872E-12
|
|
|
|
iter # 6 total cpu time : 29.8 secs av.it.: 11.6
|
|
thresh= 1.968E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.105E-12
|
|
|
|
iter # 7 total cpu time : 29.9 secs av.it.: 11.4
|
|
thresh= 1.051E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.096E-13
|
|
|
|
iter # 8 total cpu time : 29.9 secs av.it.: 11.7
|
|
thresh= 3.311E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.129E-14
|
|
|
|
iter # 9 total cpu time : 30.0 secs av.it.: 11.4
|
|
thresh= 1.459E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.758E-14
|
|
|
|
iter # 10 total cpu time : 30.1 secs av.it.: 10.9
|
|
thresh= 1.661E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.805E-16
|
|
|
|
iter # 11 total cpu time : 30.2 secs av.it.: 11.6
|
|
thresh= 1.675E-10 alpha_mix = 0.700 |ddv_scf|^2 = 2.035E-16
|
|
|
|
iter # 12 total cpu time : 30.3 secs av.it.: 11.2
|
|
thresh= 1.426E-10 alpha_mix = 0.700 |ddv_scf|^2 = 2.905E-17
|
|
|
|
iter # 13 total cpu time : 30.4 secs av.it.: 11.2
|
|
thresh= 5.390E-11 alpha_mix = 0.700 |ddv_scf|^2 = 6.742E-18
|
|
|
|
iter # 14 total cpu time : 30.5 secs av.it.: 11.6
|
|
thresh= 2.597E-11 alpha_mix = 0.700 |ddv_scf|^2 = 1.035E-18
|
|
|
|
iter # 15 total cpu time : 30.6 secs av.it.: 11.7
|
|
thresh= 1.018E-11 alpha_mix = 0.700 |ddv_scf|^2 = 4.929E-19
|
|
|
|
iq = 6 iwann = 8 rPi_q = 0.00445220 0.00000000 uPi_q = 0.02369100 0.00000000 SH_q = 0.01903274 -0.00000000
|
|
|
|
|
|
==============================================================================
|
|
Calculation of q = 0.0000000 0.0000000 1.0000000 [Cart ]
|
|
Calculation of q = 0.5000000 0.5000000 0.0000000 [Cryst]
|
|
==============================================================================
|
|
|
|
INFO: prepare_q DONE
|
|
|
|
INFO: rhowan_q(r) RETRIEVED
|
|
|
|
|
|
Start LR calculation for the wannier # 1 iq = 7 spin = 1
|
|
|
|
SYM : iq = 7 NOT DONE for WF = 1 as bz2ibz is -1
|
|
|
|
Start LR calculation for the wannier # 2 iq = 7 spin = 1
|
|
|
|
SYM : iq = 7 NOT DONE for WF = 2 as bz2ibz is -1
|
|
|
|
Start LR calculation for the wannier # 3 iq = 7 spin = 1
|
|
|
|
SYM : iq = 7 NOT DONE for WF = 3 as bz2ibz is -1
|
|
|
|
Start LR calculation for the wannier # 4 iq = 7 spin = 1
|
|
|
|
SYM : iq = 7 NOT DONE for WF = 4 as bz2ibz is -1
|
|
|
|
Start LR calculation for the wannier # 5 iq = 7 spin = 1
|
|
|
|
SYM : iq = 7 NOT DONE for WF = 5 as bz2ibz is -1
|
|
|
|
Start LR calculation for the wannier # 6 iq = 7 spin = 1
|
|
|
|
SYM : iq = 7 NOT DONE for WF = 6 as bz2ibz is -1
|
|
|
|
Start LR calculation for the wannier # 7 iq = 7 spin = 1
|
|
|
|
SYM : number of symmetry for iwann = 7 : 2 (out of 48 )
|
|
SYM : iwann= 7 iq = 7 weight = 0.12500000
|
|
|
|
G-vector sticks info
|
|
--------------------
|
|
sticks: dense smooth PW G-vecs: dense smooth PW
|
|
Sum 295 295 121 3287 3287 869
|
|
|
|
Using Slab Decomposition
|
|
|
|
|
|
Title:
|
|
KCW Silicon screen
|
|
|
|
|
|
bravais-lattice index = 2
|
|
lattice parameter (alat) = 10.2631 a.u.
|
|
unit-cell volume = 270.2564 (a.u.)^3
|
|
number of atoms/cell = 2
|
|
number of atomic types = 1
|
|
number of electrons = 8.00 (up: 4.00, down: 4.00)
|
|
number of Kohn-Sham states= 7
|
|
kinetic-energy cutoff = 20.0000 Ry
|
|
charge density cutoff = 80.0000 Ry
|
|
Exchange-correlation= PW
|
|
( 1 4 0 0 0 0 0)
|
|
|
|
celldm(1)= 10.263102 celldm(2)= 0.000000 celldm(3)= 0.000000
|
|
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
|
|
|
|
crystal axes: (cart. coord. in units of alat)
|
|
a(1) = ( -0.500000 0.000000 0.500000 )
|
|
a(2) = ( 0.000000 0.500000 0.500000 )
|
|
a(3) = ( -0.500000 0.500000 0.000000 )
|
|
|
|
reciprocal axes: (cart. coord. in units 2 pi/alat)
|
|
b(1) = ( -1.000000 -1.000000 1.000000 )
|
|
b(2) = ( 1.000000 1.000000 1.000000 )
|
|
b(3) = ( -1.000000 1.000000 -1.000000 )
|
|
|
|
|
|
PseudoPot. # 1 for Si read from file:
|
|
/home/gcistaro/codes/q-e-kcw/pseudo/Si.upf
|
|
MD5 check sum: 9e2d726316af3d4752eea8ab0afbb951
|
|
Pseudo is Norm-conserving + core correction, Zval = 4.0
|
|
Generated using ONCVPSP code by D. R. Hamann
|
|
Using radial grid of 1510 points, 6 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 0
|
|
l(3) = 1
|
|
l(4) = 1
|
|
l(5) = 2
|
|
l(6) = 2
|
|
|
|
atomic species valence mass pseudopotential
|
|
Si 4.00 28.08500 Si( 1.00)
|
|
|
|
Starting magnetic structure
|
|
atomic species magnetization
|
|
Si 0.000
|
|
|
|
2 Sym. Ops. (no inversion) found
|
|
|
|
|
|
|
|
Cartesian axes
|
|
|
|
site n. atom positions (alat units)
|
|
1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
|
|
2 Si tau( 2) = ( -0.2500000 0.2500000 0.2500000 )
|
|
|
|
number of k points= 12
|
|
cart. coord. in units 2pi/alat
|
|
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.1250000
|
|
k( 2) = ( 0.0000000 0.0000000 1.0000000), wk = 0.0000000
|
|
k( 3) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.1250000
|
|
k( 4) = ( 0.5000000 -0.5000000 1.5000000), wk = 0.0000000
|
|
k( 5) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.2500000
|
|
k( 6) = ( 0.0000000 -1.0000000 1.0000000), wk = 0.0000000
|
|
k( 7) = ( -0.5000000 0.5000000 0.5000000), wk = 0.1250000
|
|
k( 8) = ( -0.5000000 0.5000000 1.5000000), wk = 0.0000000
|
|
k( 9) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.2500000
|
|
k( 10) = ( -0.5000000 -0.5000000 0.5000000), wk = 0.0000000
|
|
k( 11) = ( 0.0000000 0.0000000 1.0000000), wk = 0.1250000
|
|
k( 12) = ( 0.0000000 0.0000000 2.0000000), wk = 0.0000000
|
|
|
|
Dense grid: 3287 G-vectors FFT dimensions: ( 24, 24, 24)
|
|
|
|
Estimated max dynamical RAM per process > 3.36 MB
|
|
|
|
The potential is recalculated from file :
|
|
/home/gcistaro/codes/q-e-kcw/tempdir/kcw/q7/Si.save/charge-density
|
|
|
|
Starting wfcs are 8 atomic wfcs
|
|
|
|
Band Structure Calculation
|
|
Davidson diagonalization with overlap
|
|
|
|
ethr = 1.25E-10, avg # of iterations = 10.0
|
|
|
|
total cpu time spent up to now is -1.0 secs
|
|
|
|
End of band structure calculation
|
|
|
|
------ SPIN UP ------------
|
|
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 411 PWs) bands (ev):
|
|
|
|
-5.7058 6.3432 6.3432 6.3432 8.7374 8.7374 8.7374
|
|
|
|
k = 0.0000 0.0000 1.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k = 0.5000-0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 0.5000-0.5000 1.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 0.0000-1.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k = 0.0000-1.0000 1.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k =-0.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k =-0.5000 0.5000 1.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k =-0.5000-0.5000-0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k =-0.5000-0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 0.0000 0.0000 1.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k = 0.0000 0.0000 2.0000 ( 411 PWs) bands (ev):
|
|
|
|
-5.7058 6.3432 6.3432 6.3432 8.7374 8.7374 8.7374
|
|
|
|
------ SPIN DOWN ----------
|
|
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 411 PWs) bands (ev):
|
|
|
|
-5.7058 6.3432 6.3432 6.3432 8.7374 8.7374 8.7374
|
|
|
|
k = 0.0000 0.0000 1.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k = 0.5000-0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 0.5000-0.5000 1.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 0.0000-1.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k = 0.0000-1.0000 1.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k =-0.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k =-0.5000 0.5000 1.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k =-0.5000-0.5000-0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k =-0.5000-0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 0.0000 0.0000 1.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k = 0.0000 0.0000 2.0000 ( 411 PWs) bands (ev):
|
|
|
|
-5.7058 6.3432 6.3432 6.3432 8.7374 8.7374 8.7374
|
|
|
|
highest occupied, lowest unoccupied level (ev): 6.3432 6.7657
|
|
|
|
Writing all to output data dir /home/gcistaro/codes/q-e-kcw/tempdir/kcw/q7/Si.save/ :
|
|
XML data file, pseudopotentials, collected wavefunctions
|
|
|
|
INFO: NSCF calculation DONE
|
|
|
|
|
|
iter # 1 total cpu time : 30.8 secs av.it.: 11.8
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.983E-07
|
|
|
|
iter # 2 total cpu time : 30.9 secs av.it.: 12.0
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.609E-06
|
|
|
|
iter # 3 total cpu time : 31.0 secs av.it.: 11.7
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.431E-09
|
|
|
|
iter # 4 total cpu time : 31.0 secs av.it.: 10.3
|
|
thresh= 8.621E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.819E-11
|
|
|
|
iter # 5 total cpu time : 31.1 secs av.it.: 10.9
|
|
thresh= 4.265E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.872E-12
|
|
|
|
iter # 6 total cpu time : 31.2 secs av.it.: 11.6
|
|
thresh= 1.968E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.105E-12
|
|
|
|
iter # 7 total cpu time : 31.2 secs av.it.: 11.3
|
|
thresh= 1.051E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.096E-13
|
|
|
|
iter # 8 total cpu time : 31.3 secs av.it.: 11.8
|
|
thresh= 3.311E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.136E-14
|
|
|
|
iter # 9 total cpu time : 31.4 secs av.it.: 11.3
|
|
thresh= 1.461E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.772E-14
|
|
|
|
iter # 10 total cpu time : 31.4 secs av.it.: 10.9
|
|
thresh= 1.665E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.874E-16
|
|
|
|
iter # 11 total cpu time : 31.5 secs av.it.: 11.8
|
|
thresh= 1.695E-10 alpha_mix = 0.700 |ddv_scf|^2 = 2.180E-16
|
|
|
|
iter # 12 total cpu time : 31.6 secs av.it.: 11.3
|
|
thresh= 1.476E-10 alpha_mix = 0.700 |ddv_scf|^2 = 2.905E-17
|
|
|
|
iter # 13 total cpu time : 31.7 secs av.it.: 11.3
|
|
thresh= 5.390E-11 alpha_mix = 0.700 |ddv_scf|^2 = 6.610E-18
|
|
|
|
iter # 14 total cpu time : 31.7 secs av.it.: 11.7
|
|
thresh= 2.571E-11 alpha_mix = 0.700 |ddv_scf|^2 = 1.060E-18
|
|
|
|
iter # 15 total cpu time : 31.8 secs av.it.: 11.8
|
|
thresh= 1.030E-11 alpha_mix = 0.700 |ddv_scf|^2 = 4.878E-19
|
|
|
|
iq = 7 iwann = 7 rPi_q = 0.00222616 0.00000000 uPi_q = 0.01184567 -0.00000000 SH_q = 0.00951647 -0.00000000
|
|
|
|
Start LR calculation for the wannier # 8 iq = 7 spin = 1
|
|
|
|
SYM : iq = 7 NOT DONE for WF = 8 as bz2ibz is -1
|
|
|
|
|
|
==============================================================================
|
|
Calculation of q = -0.5000000 0.5000000 0.5000000 [Cart ]
|
|
Calculation of q = 0.5000000 0.5000000 0.5000000 [Cryst]
|
|
==============================================================================
|
|
|
|
INFO: prepare_q DONE
|
|
|
|
INFO: rhowan_q(r) RETRIEVED
|
|
|
|
|
|
Start LR calculation for the wannier # 1 iq = 8 spin = 1
|
|
|
|
SYM : iq = 8 NOT DONE for WF = 1 as bz2ibz is -1
|
|
|
|
Start LR calculation for the wannier # 2 iq = 8 spin = 1
|
|
|
|
SYM : iq = 8 NOT DONE for WF = 2 as bz2ibz is -1
|
|
|
|
Start LR calculation for the wannier # 3 iq = 8 spin = 1
|
|
|
|
SYM : iq = 8 NOT DONE for WF = 3 as bz2ibz is -1
|
|
|
|
Start LR calculation for the wannier # 4 iq = 8 spin = 1
|
|
|
|
SYM : number of symmetry for iwann = 4 : 12 (out of 48 )
|
|
SYM : iwann= 4 iq = 8 weight = 0.12500000
|
|
|
|
G-vector sticks info
|
|
--------------------
|
|
sticks: dense smooth PW G-vecs: dense smooth PW
|
|
Sum 295 295 91 3287 3287 609
|
|
|
|
Using Slab Decomposition
|
|
|
|
|
|
Title:
|
|
KCW Silicon screen
|
|
|
|
|
|
bravais-lattice index = 2
|
|
lattice parameter (alat) = 10.2631 a.u.
|
|
unit-cell volume = 270.2564 (a.u.)^3
|
|
number of atoms/cell = 2
|
|
number of atomic types = 1
|
|
number of electrons = 8.00 (up: 4.00, down: 4.00)
|
|
number of Kohn-Sham states= 7
|
|
kinetic-energy cutoff = 20.0000 Ry
|
|
charge density cutoff = 80.0000 Ry
|
|
Exchange-correlation= PW
|
|
( 1 4 0 0 0 0 0)
|
|
|
|
celldm(1)= 10.263102 celldm(2)= 0.000000 celldm(3)= 0.000000
|
|
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
|
|
|
|
crystal axes: (cart. coord. in units of alat)
|
|
a(1) = ( -0.500000 0.000000 0.500000 )
|
|
a(2) = ( 0.000000 0.500000 0.500000 )
|
|
a(3) = ( -0.500000 0.500000 0.000000 )
|
|
|
|
reciprocal axes: (cart. coord. in units 2 pi/alat)
|
|
b(1) = ( -1.000000 -1.000000 1.000000 )
|
|
b(2) = ( 1.000000 1.000000 1.000000 )
|
|
b(3) = ( -1.000000 1.000000 -1.000000 )
|
|
|
|
|
|
PseudoPot. # 1 for Si read from file:
|
|
/home/gcistaro/codes/q-e-kcw/pseudo/Si.upf
|
|
MD5 check sum: 9e2d726316af3d4752eea8ab0afbb951
|
|
Pseudo is Norm-conserving + core correction, Zval = 4.0
|
|
Generated using ONCVPSP code by D. R. Hamann
|
|
Using radial grid of 1510 points, 6 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 0
|
|
l(3) = 1
|
|
l(4) = 1
|
|
l(5) = 2
|
|
l(6) = 2
|
|
|
|
atomic species valence mass pseudopotential
|
|
Si 4.00 28.08500 Si( 1.00)
|
|
|
|
Starting magnetic structure
|
|
atomic species magnetization
|
|
Si 0.000
|
|
|
|
12 Sym. Ops. (no inversion) found
|
|
|
|
|
|
|
|
Cartesian axes
|
|
|
|
site n. atom positions (alat units)
|
|
1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
|
|
2 Si tau( 2) = ( -0.2500000 0.2500000 0.2500000 )
|
|
|
|
number of k points= 8
|
|
cart. coord. in units 2pi/alat
|
|
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.1250000
|
|
k( 2) = ( -0.5000000 0.5000000 0.5000000), wk = 0.0000000
|
|
k( 3) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.3750000
|
|
k( 4) = ( 0.0000000 -0.0000000 1.0000000), wk = 0.0000000
|
|
k( 5) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.3750000
|
|
k( 6) = ( -0.5000000 -0.5000000 0.5000000), wk = 0.0000000
|
|
k( 7) = ( 0.5000000 -0.5000000 -0.5000000), wk = 0.1250000
|
|
k( 8) = ( 0.0000000 -0.0000000 -0.0000000), wk = 0.0000000
|
|
|
|
Dense grid: 3287 G-vectors FFT dimensions: ( 24, 24, 24)
|
|
|
|
Estimated max dynamical RAM per process > 3.35 MB
|
|
|
|
The potential is recalculated from file :
|
|
/home/gcistaro/codes/q-e-kcw/tempdir/kcw/q8/Si.save/charge-density
|
|
|
|
Starting wfcs are 8 atomic wfcs
|
|
|
|
Band Structure Calculation
|
|
Davidson diagonalization with overlap
|
|
|
|
ethr = 1.25E-10, avg # of iterations = 9.8
|
|
|
|
total cpu time spent up to now is -1.0 secs
|
|
|
|
End of band structure calculation
|
|
|
|
------ SPIN UP ------------
|
|
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 411 PWs) bands (ev):
|
|
|
|
-5.7058 6.3432 6.3432 6.3432 8.7374 8.7374 8.7374
|
|
|
|
k =-0.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 0.5000-0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 0.0000-0.0000 1.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k = 0.0000-1.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k =-0.5000-0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 0.5000-0.5000-0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 0.0000-0.0000-0.0000 ( 411 PWs) bands (ev):
|
|
|
|
-5.7058 6.3432 6.3432 6.3432 8.7374 8.7374 8.7374
|
|
|
|
------ SPIN DOWN ----------
|
|
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 411 PWs) bands (ev):
|
|
|
|
-5.7058 6.3432 6.3432 6.3432 8.7374 8.7374 8.7374
|
|
|
|
k =-0.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 0.5000-0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 0.0000-0.0000 1.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k = 0.0000-1.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k =-0.5000-0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 0.5000-0.5000-0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 0.0000-0.0000-0.0000 ( 411 PWs) bands (ev):
|
|
|
|
-5.7058 6.3432 6.3432 6.3432 8.7374 8.7374 8.7374
|
|
|
|
highest occupied, lowest unoccupied level (ev): 6.3432 6.7657
|
|
|
|
Writing all to output data dir /home/gcistaro/codes/q-e-kcw/tempdir/kcw/q8/Si.save/ :
|
|
XML data file, pseudopotentials, collected wavefunctions
|
|
|
|
INFO: NSCF calculation DONE
|
|
|
|
|
|
iter # 1 total cpu time : 32.0 secs av.it.: 11.8
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.579E-05
|
|
|
|
iter # 2 total cpu time : 32.1 secs av.it.: 12.5
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 8.514E-05
|
|
|
|
iter # 3 total cpu time : 32.1 secs av.it.: 12.4
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.211E-09
|
|
|
|
iter # 4 total cpu time : 32.2 secs av.it.: 10.4
|
|
thresh= 4.702E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.058E-10
|
|
|
|
iter # 5 total cpu time : 32.2 secs av.it.: 10.6
|
|
thresh= 1.434E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.232E-12
|
|
|
|
iter # 6 total cpu time : 32.3 secs av.it.: 11.0
|
|
thresh= 2.287E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.101E-13
|
|
|
|
iter # 7 total cpu time : 32.3 secs av.it.: 10.9
|
|
thresh= 3.318E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.123E-14
|
|
|
|
iter # 8 total cpu time : 32.4 secs av.it.: 11.0
|
|
thresh= 1.060E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.231E-16
|
|
|
|
iter # 9 total cpu time : 32.4 secs av.it.: 10.6
|
|
thresh= 1.493E-10 alpha_mix = 0.700 |ddv_scf|^2 = 2.201E-17
|
|
|
|
iter # 10 total cpu time : 32.5 secs av.it.: 11.1
|
|
thresh= 4.691E-11 alpha_mix = 0.700 |ddv_scf|^2 = 9.116E-19
|
|
|
|
iq = 8 iwann = 4 rPi_q = 0.00998927 0.00000000 uPi_q = 0.05952885 0.00000000 SH_q = 0.03746805 0.00000000
|
|
|
|
Start LR calculation for the wannier # 5 iq = 8 spin = 1
|
|
|
|
SYM : number of symmetry for iwann = 5 : 2 (out of 48 )
|
|
SYM : iwann= 5 iq = 8 weight = 0.12500000
|
|
|
|
G-vector sticks info
|
|
--------------------
|
|
sticks: dense smooth PW G-vecs: dense smooth PW
|
|
Sum 295 295 109 3287 3287 749
|
|
|
|
Using Slab Decomposition
|
|
|
|
|
|
Title:
|
|
KCW Silicon screen
|
|
|
|
|
|
bravais-lattice index = 2
|
|
lattice parameter (alat) = 10.2631 a.u.
|
|
unit-cell volume = 270.2564 (a.u.)^3
|
|
number of atoms/cell = 2
|
|
number of atomic types = 1
|
|
number of electrons = 8.00 (up: 4.00, down: 4.00)
|
|
number of Kohn-Sham states= 7
|
|
kinetic-energy cutoff = 20.0000 Ry
|
|
charge density cutoff = 80.0000 Ry
|
|
Exchange-correlation= PW
|
|
( 1 4 0 0 0 0 0)
|
|
|
|
celldm(1)= 10.263102 celldm(2)= 0.000000 celldm(3)= 0.000000
|
|
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
|
|
|
|
crystal axes: (cart. coord. in units of alat)
|
|
a(1) = ( -0.500000 0.000000 0.500000 )
|
|
a(2) = ( 0.000000 0.500000 0.500000 )
|
|
a(3) = ( -0.500000 0.500000 0.000000 )
|
|
|
|
reciprocal axes: (cart. coord. in units 2 pi/alat)
|
|
b(1) = ( -1.000000 -1.000000 1.000000 )
|
|
b(2) = ( 1.000000 1.000000 1.000000 )
|
|
b(3) = ( -1.000000 1.000000 -1.000000 )
|
|
|
|
|
|
PseudoPot. # 1 for Si read from file:
|
|
/home/gcistaro/codes/q-e-kcw/pseudo/Si.upf
|
|
MD5 check sum: 9e2d726316af3d4752eea8ab0afbb951
|
|
Pseudo is Norm-conserving + core correction, Zval = 4.0
|
|
Generated using ONCVPSP code by D. R. Hamann
|
|
Using radial grid of 1510 points, 6 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 0
|
|
l(3) = 1
|
|
l(4) = 1
|
|
l(5) = 2
|
|
l(6) = 2
|
|
|
|
atomic species valence mass pseudopotential
|
|
Si 4.00 28.08500 Si( 1.00)
|
|
|
|
Starting magnetic structure
|
|
atomic species magnetization
|
|
Si 0.000
|
|
|
|
2 Sym. Ops. (no inversion) found
|
|
|
|
|
|
|
|
Cartesian axes
|
|
|
|
site n. atom positions (alat units)
|
|
1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
|
|
2 Si tau( 2) = ( -0.2500000 0.2500000 0.2500000 )
|
|
|
|
number of k points= 12
|
|
cart. coord. in units 2pi/alat
|
|
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.1250000
|
|
k( 2) = ( -0.5000000 0.5000000 0.5000000), wk = 0.0000000
|
|
k( 3) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.2500000
|
|
k( 4) = ( 0.0000000 -0.0000000 1.0000000), wk = 0.0000000
|
|
k( 5) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.2500000
|
|
k( 6) = ( -0.5000000 -0.5000000 0.5000000), wk = 0.0000000
|
|
k( 7) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.1250000
|
|
k( 8) = ( -1.0000000 -0.0000000 -0.0000000), wk = 0.0000000
|
|
k( 9) = ( 0.5000000 -0.5000000 -0.5000000), wk = 0.1250000
|
|
k( 10) = ( 0.0000000 -0.0000000 -0.0000000), wk = 0.0000000
|
|
k( 11) = ( -1.0000000 0.0000000 0.0000000), wk = 0.1250000
|
|
k( 12) = ( -1.5000000 0.5000000 0.5000000), wk = 0.0000000
|
|
|
|
Dense grid: 3287 G-vectors FFT dimensions: ( 24, 24, 24)
|
|
|
|
Estimated max dynamical RAM per process > 3.35 MB
|
|
|
|
The potential is recalculated from file :
|
|
/home/gcistaro/codes/q-e-kcw/tempdir/kcw/q8/Si.save/charge-density
|
|
|
|
Starting wfcs are 8 atomic wfcs
|
|
|
|
Band Structure Calculation
|
|
Davidson diagonalization with overlap
|
|
|
|
ethr = 1.25E-10, avg # of iterations = 10.0
|
|
|
|
total cpu time spent up to now is -1.0 secs
|
|
|
|
End of band structure calculation
|
|
|
|
------ SPIN UP ------------
|
|
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 411 PWs) bands (ev):
|
|
|
|
-5.7058 6.3432 6.3432 6.3432 8.7374 8.7374 8.7374
|
|
|
|
k =-0.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 0.5000-0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 0.0000-0.0000 1.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k = 0.0000-1.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k =-0.5000-0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k =-0.5000-0.5000-0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k =-1.0000-0.0000-0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k = 0.5000-0.5000-0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 0.0000-0.0000-0.0000 ( 411 PWs) bands (ev):
|
|
|
|
-5.7058 6.3432 6.3432 6.3432 8.7374 8.7374 8.7374
|
|
|
|
k =-1.0000 0.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k =-1.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
------ SPIN DOWN ----------
|
|
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 411 PWs) bands (ev):
|
|
|
|
-5.7058 6.3432 6.3432 6.3432 8.7374 8.7374 8.7374
|
|
|
|
k =-0.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 0.5000-0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 0.0000-0.0000 1.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k = 0.0000-1.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k =-0.5000-0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k =-0.5000-0.5000-0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k =-1.0000-0.0000-0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k = 0.5000-0.5000-0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 0.0000-0.0000-0.0000 ( 411 PWs) bands (ev):
|
|
|
|
-5.7058 6.3432 6.3432 6.3432 8.7374 8.7374 8.7374
|
|
|
|
k =-1.0000 0.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k =-1.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
highest occupied, lowest unoccupied level (ev): 6.3432 6.7657
|
|
|
|
Writing all to output data dir /home/gcistaro/codes/q-e-kcw/tempdir/kcw/q8/Si.save/ :
|
|
XML data file, pseudopotentials, collected wavefunctions
|
|
|
|
INFO: NSCF calculation DONE
|
|
|
|
|
|
iter # 1 total cpu time : 32.8 secs av.it.: 12.2
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.825E-06
|
|
|
|
iter # 2 total cpu time : 32.8 secs av.it.: 12.3
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.355E-06
|
|
|
|
iter # 3 total cpu time : 32.9 secs av.it.: 12.0
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.507E-11
|
|
|
|
iter # 4 total cpu time : 33.0 secs av.it.: 10.8
|
|
thresh= 8.664E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.913E-12
|
|
|
|
iter # 5 total cpu time : 33.0 secs av.it.: 11.8
|
|
thresh= 1.707E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.114E-12
|
|
|
|
iter # 6 total cpu time : 33.1 secs av.it.: 10.9
|
|
thresh= 2.028E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.702E-13
|
|
|
|
iter # 7 total cpu time : 33.2 secs av.it.: 11.5
|
|
thresh= 6.857E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.545E-14
|
|
|
|
iter # 8 total cpu time : 33.2 secs av.it.: 11.2
|
|
thresh= 1.595E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.165E-16
|
|
|
|
iter # 9 total cpu time : 33.3 secs av.it.: 11.3
|
|
thresh= 1.471E-10 alpha_mix = 0.700 |ddv_scf|^2 = 2.927E-17
|
|
|
|
iter # 10 total cpu time : 33.4 secs av.it.: 11.7
|
|
thresh= 5.410E-11 alpha_mix = 0.700 |ddv_scf|^2 = 2.242E-19
|
|
|
|
iq = 8 iwann = 5 rPi_q = 0.01015219 0.00000000 uPi_q = 0.03112873 0.00000000 SH_q = 0.01955107 0.00000000
|
|
|
|
Start LR calculation for the wannier # 6 iq = 8 spin = 1
|
|
|
|
SYM : number of symmetry for iwann = 6 : 12 (out of 48 )
|
|
SYM : iwann= 6 iq = 8 weight = 0.12500000
|
|
|
|
G-vector sticks info
|
|
--------------------
|
|
sticks: dense smooth PW G-vecs: dense smooth PW
|
|
Sum 295 295 91 3287 3287 609
|
|
|
|
Using Slab Decomposition
|
|
|
|
|
|
Title:
|
|
KCW Silicon screen
|
|
|
|
|
|
bravais-lattice index = 2
|
|
lattice parameter (alat) = 10.2631 a.u.
|
|
unit-cell volume = 270.2564 (a.u.)^3
|
|
number of atoms/cell = 2
|
|
number of atomic types = 1
|
|
number of electrons = 8.00 (up: 4.00, down: 4.00)
|
|
number of Kohn-Sham states= 7
|
|
kinetic-energy cutoff = 20.0000 Ry
|
|
charge density cutoff = 80.0000 Ry
|
|
Exchange-correlation= PW
|
|
( 1 4 0 0 0 0 0)
|
|
|
|
celldm(1)= 10.263102 celldm(2)= 0.000000 celldm(3)= 0.000000
|
|
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
|
|
|
|
crystal axes: (cart. coord. in units of alat)
|
|
a(1) = ( -0.500000 0.000000 0.500000 )
|
|
a(2) = ( 0.000000 0.500000 0.500000 )
|
|
a(3) = ( -0.500000 0.500000 0.000000 )
|
|
|
|
reciprocal axes: (cart. coord. in units 2 pi/alat)
|
|
b(1) = ( -1.000000 -1.000000 1.000000 )
|
|
b(2) = ( 1.000000 1.000000 1.000000 )
|
|
b(3) = ( -1.000000 1.000000 -1.000000 )
|
|
|
|
|
|
PseudoPot. # 1 for Si read from file:
|
|
/home/gcistaro/codes/q-e-kcw/pseudo/Si.upf
|
|
MD5 check sum: 9e2d726316af3d4752eea8ab0afbb951
|
|
Pseudo is Norm-conserving + core correction, Zval = 4.0
|
|
Generated using ONCVPSP code by D. R. Hamann
|
|
Using radial grid of 1510 points, 6 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 0
|
|
l(3) = 1
|
|
l(4) = 1
|
|
l(5) = 2
|
|
l(6) = 2
|
|
|
|
atomic species valence mass pseudopotential
|
|
Si 4.00 28.08500 Si( 1.00)
|
|
|
|
Starting magnetic structure
|
|
atomic species magnetization
|
|
Si 0.000
|
|
|
|
12 Sym. Ops. (no inversion) found
|
|
|
|
|
|
|
|
Cartesian axes
|
|
|
|
site n. atom positions (alat units)
|
|
1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
|
|
2 Si tau( 2) = ( -0.2500000 0.2500000 0.2500000 )
|
|
|
|
number of k points= 8
|
|
cart. coord. in units 2pi/alat
|
|
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.1250000
|
|
k( 2) = ( -0.5000000 0.5000000 0.5000000), wk = 0.0000000
|
|
k( 3) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.3750000
|
|
k( 4) = ( 0.0000000 -0.0000000 1.0000000), wk = 0.0000000
|
|
k( 5) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.3750000
|
|
k( 6) = ( -0.5000000 -0.5000000 0.5000000), wk = 0.0000000
|
|
k( 7) = ( 0.5000000 -0.5000000 -0.5000000), wk = 0.1250000
|
|
k( 8) = ( 0.0000000 -0.0000000 -0.0000000), wk = 0.0000000
|
|
|
|
Dense grid: 3287 G-vectors FFT dimensions: ( 24, 24, 24)
|
|
|
|
Estimated max dynamical RAM per process > 3.35 MB
|
|
|
|
The potential is recalculated from file :
|
|
/home/gcistaro/codes/q-e-kcw/tempdir/kcw/q8/Si.save/charge-density
|
|
|
|
Starting wfcs are 8 atomic wfcs
|
|
|
|
Band Structure Calculation
|
|
Davidson diagonalization with overlap
|
|
|
|
ethr = 1.25E-10, avg # of iterations = 9.8
|
|
|
|
total cpu time spent up to now is -1.0 secs
|
|
|
|
End of band structure calculation
|
|
|
|
------ SPIN UP ------------
|
|
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 411 PWs) bands (ev):
|
|
|
|
-5.7058 6.3432 6.3432 6.3432 8.7374 8.7374 8.7374
|
|
|
|
k =-0.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 0.5000-0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 0.0000-0.0000 1.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k = 0.0000-1.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k =-0.5000-0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 0.5000-0.5000-0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 0.0000-0.0000-0.0000 ( 411 PWs) bands (ev):
|
|
|
|
-5.7058 6.3432 6.3432 6.3432 8.7374 8.7374 8.7374
|
|
|
|
------ SPIN DOWN ----------
|
|
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 411 PWs) bands (ev):
|
|
|
|
-5.7058 6.3432 6.3432 6.3432 8.7374 8.7374 8.7374
|
|
|
|
k =-0.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 0.5000-0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 0.0000-0.0000 1.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k = 0.0000-1.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k =-0.5000-0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 0.5000-0.5000-0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 0.0000-0.0000-0.0000 ( 411 PWs) bands (ev):
|
|
|
|
-5.7058 6.3432 6.3432 6.3432 8.7374 8.7374 8.7374
|
|
|
|
highest occupied, lowest unoccupied level (ev): 6.3432 6.7657
|
|
|
|
Writing all to output data dir /home/gcistaro/codes/q-e-kcw/tempdir/kcw/q8/Si.save/ :
|
|
XML data file, pseudopotentials, collected wavefunctions
|
|
|
|
INFO: NSCF calculation DONE
|
|
|
|
|
|
iter # 1 total cpu time : 33.6 secs av.it.: 11.5
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.554E-07
|
|
|
|
iter # 2 total cpu time : 33.6 secs av.it.: 11.8
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.935E-06
|
|
|
|
iter # 3 total cpu time : 33.7 secs av.it.: 11.5
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.222E-09
|
|
|
|
iter # 4 total cpu time : 33.8 secs av.it.: 10.6
|
|
thresh= 5.676E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.000E-11
|
|
|
|
iter # 5 total cpu time : 33.8 secs av.it.: 10.8
|
|
thresh= 4.472E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.111E-12
|
|
|
|
iter # 6 total cpu time : 33.9 secs av.it.: 11.2
|
|
thresh= 1.453E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.013E-14
|
|
|
|
iter # 7 total cpu time : 33.9 secs av.it.: 11.1
|
|
thresh= 2.003E-09 alpha_mix = 0.700 |ddv_scf|^2 = 3.015E-15
|
|
|
|
iter # 8 total cpu time : 34.0 secs av.it.: 10.8
|
|
thresh= 5.491E-10 alpha_mix = 0.700 |ddv_scf|^2 = 6.359E-17
|
|
|
|
iter # 9 total cpu time : 34.0 secs av.it.: 11.1
|
|
thresh= 7.974E-11 alpha_mix = 0.700 |ddv_scf|^2 = 1.789E-17
|
|
|
|
iter # 10 total cpu time : 34.1 secs av.it.: 10.8
|
|
thresh= 4.230E-11 alpha_mix = 0.700 |ddv_scf|^2 = 3.068E-18
|
|
|
|
iter # 11 total cpu time : 34.1 secs av.it.: 10.2
|
|
thresh= 1.751E-11 alpha_mix = 0.700 |ddv_scf|^2 = 3.492E-20
|
|
|
|
iq = 8 iwann = 6 rPi_q = -0.00000707 0.00000000 uPi_q = 0.00568002 0.00000000 SH_q = 0.00612287 0.00000000
|
|
|
|
Start LR calculation for the wannier # 7 iq = 8 spin = 1
|
|
|
|
SYM : number of symmetry for iwann = 7 : 2 (out of 48 )
|
|
SYM : iwann= 7 iq = 8 weight = 0.12500000
|
|
|
|
G-vector sticks info
|
|
--------------------
|
|
sticks: dense smooth PW G-vecs: dense smooth PW
|
|
Sum 295 295 91 3287 3287 609
|
|
|
|
Using Slab Decomposition
|
|
|
|
|
|
Title:
|
|
KCW Silicon screen
|
|
|
|
|
|
bravais-lattice index = 2
|
|
lattice parameter (alat) = 10.2631 a.u.
|
|
unit-cell volume = 270.2564 (a.u.)^3
|
|
number of atoms/cell = 2
|
|
number of atomic types = 1
|
|
number of electrons = 8.00 (up: 4.00, down: 4.00)
|
|
number of Kohn-Sham states= 7
|
|
kinetic-energy cutoff = 20.0000 Ry
|
|
charge density cutoff = 80.0000 Ry
|
|
Exchange-correlation= PW
|
|
( 1 4 0 0 0 0 0)
|
|
|
|
celldm(1)= 10.263102 celldm(2)= 0.000000 celldm(3)= 0.000000
|
|
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
|
|
|
|
crystal axes: (cart. coord. in units of alat)
|
|
a(1) = ( -0.500000 0.000000 0.500000 )
|
|
a(2) = ( 0.000000 0.500000 0.500000 )
|
|
a(3) = ( -0.500000 0.500000 0.000000 )
|
|
|
|
reciprocal axes: (cart. coord. in units 2 pi/alat)
|
|
b(1) = ( -1.000000 -1.000000 1.000000 )
|
|
b(2) = ( 1.000000 1.000000 1.000000 )
|
|
b(3) = ( -1.000000 1.000000 -1.000000 )
|
|
|
|
|
|
PseudoPot. # 1 for Si read from file:
|
|
/home/gcistaro/codes/q-e-kcw/pseudo/Si.upf
|
|
MD5 check sum: 9e2d726316af3d4752eea8ab0afbb951
|
|
Pseudo is Norm-conserving + core correction, Zval = 4.0
|
|
Generated using ONCVPSP code by D. R. Hamann
|
|
Using radial grid of 1510 points, 6 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 0
|
|
l(3) = 1
|
|
l(4) = 1
|
|
l(5) = 2
|
|
l(6) = 2
|
|
|
|
atomic species valence mass pseudopotential
|
|
Si 4.00 28.08500 Si( 1.00)
|
|
|
|
Starting magnetic structure
|
|
atomic species magnetization
|
|
Si 0.000
|
|
|
|
2 Sym. Ops. (no inversion) found
|
|
|
|
|
|
|
|
Cartesian axes
|
|
|
|
site n. atom positions (alat units)
|
|
1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
|
|
2 Si tau( 2) = ( -0.2500000 0.2500000 0.2500000 )
|
|
|
|
number of k points= 12
|
|
cart. coord. in units 2pi/alat
|
|
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.1250000
|
|
k( 2) = ( -0.5000000 0.5000000 0.5000000), wk = 0.0000000
|
|
k( 3) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.1250000
|
|
k( 4) = ( 0.0000000 -0.0000000 1.0000000), wk = 0.0000000
|
|
k( 5) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.2500000
|
|
k( 6) = ( -0.5000000 -0.5000000 0.5000000), wk = 0.0000000
|
|
k( 7) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.2500000
|
|
k( 8) = ( -1.0000000 -0.0000000 -0.0000000), wk = 0.0000000
|
|
k( 9) = ( 0.5000000 -0.5000000 -0.5000000), wk = 0.1250000
|
|
k( 10) = ( 0.0000000 -0.0000000 -0.0000000), wk = 0.0000000
|
|
k( 11) = ( 0.0000000 0.0000000 -1.0000000), wk = 0.1250000
|
|
k( 12) = ( -0.5000000 0.5000000 -0.5000000), wk = 0.0000000
|
|
|
|
Dense grid: 3287 G-vectors FFT dimensions: ( 24, 24, 24)
|
|
|
|
Estimated max dynamical RAM per process > 3.35 MB
|
|
|
|
The potential is recalculated from file :
|
|
/home/gcistaro/codes/q-e-kcw/tempdir/kcw/q8/Si.save/charge-density
|
|
|
|
Starting wfcs are 8 atomic wfcs
|
|
|
|
Band Structure Calculation
|
|
Davidson diagonalization with overlap
|
|
|
|
ethr = 1.25E-10, avg # of iterations = 10.0
|
|
|
|
total cpu time spent up to now is -1.0 secs
|
|
|
|
End of band structure calculation
|
|
|
|
------ SPIN UP ------------
|
|
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 411 PWs) bands (ev):
|
|
|
|
-5.7058 6.3432 6.3432 6.3432 8.7374 8.7374 8.7374
|
|
|
|
k =-0.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 0.5000-0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 0.0000-0.0000 1.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k = 0.0000-1.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k =-0.5000-0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k =-0.5000-0.5000-0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k =-1.0000-0.0000-0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k = 0.5000-0.5000-0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 0.0000-0.0000-0.0000 ( 411 PWs) bands (ev):
|
|
|
|
-5.7058 6.3432 6.3432 6.3432 8.7374 8.7374 8.7374
|
|
|
|
k = 0.0000 0.0000-1.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k =-0.5000 0.5000-0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
------ SPIN DOWN ----------
|
|
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 411 PWs) bands (ev):
|
|
|
|
-5.7058 6.3432 6.3432 6.3432 8.7374 8.7374 8.7374
|
|
|
|
k =-0.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 0.5000-0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 0.0000-0.0000 1.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k = 0.0000-1.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k =-0.5000-0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k =-0.5000-0.5000-0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k =-1.0000-0.0000-0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k = 0.5000-0.5000-0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 0.0000-0.0000-0.0000 ( 411 PWs) bands (ev):
|
|
|
|
-5.7058 6.3432 6.3432 6.3432 8.7374 8.7374 8.7374
|
|
|
|
k = 0.0000 0.0000-1.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k =-0.5000 0.5000-0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
highest occupied, lowest unoccupied level (ev): 6.3432 6.7657
|
|
|
|
Writing all to output data dir /home/gcistaro/codes/q-e-kcw/tempdir/kcw/q8/Si.save/ :
|
|
XML data file, pseudopotentials, collected wavefunctions
|
|
|
|
INFO: NSCF calculation DONE
|
|
|
|
|
|
iter # 1 total cpu time : 34.4 secs av.it.: 12.2
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.825E-06
|
|
|
|
iter # 2 total cpu time : 34.5 secs av.it.: 12.3
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.355E-06
|
|
|
|
iter # 3 total cpu time : 34.6 secs av.it.: 12.1
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.507E-11
|
|
|
|
iter # 4 total cpu time : 34.6 secs av.it.: 10.9
|
|
thresh= 8.664E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.944E-12
|
|
|
|
iter # 5 total cpu time : 34.7 secs av.it.: 11.8
|
|
thresh= 1.716E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.206E-12
|
|
|
|
iter # 6 total cpu time : 34.8 secs av.it.: 10.9
|
|
thresh= 2.051E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.609E-13
|
|
|
|
iter # 7 total cpu time : 34.8 secs av.it.: 11.5
|
|
thresh= 6.789E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.544E-14
|
|
|
|
iter # 8 total cpu time : 34.9 secs av.it.: 11.2
|
|
thresh= 1.595E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.165E-16
|
|
|
|
iter # 9 total cpu time : 35.0 secs av.it.: 11.4
|
|
thresh= 1.472E-10 alpha_mix = 0.700 |ddv_scf|^2 = 2.927E-17
|
|
|
|
iter # 10 total cpu time : 35.0 secs av.it.: 11.7
|
|
thresh= 5.410E-11 alpha_mix = 0.700 |ddv_scf|^2 = 2.241E-19
|
|
|
|
iq = 8 iwann = 7 rPi_q = 0.01015225 0.00000000 uPi_q = 0.03112891 0.00000000 SH_q = 0.01955117 0.00000000
|
|
|
|
Start LR calculation for the wannier # 8 iq = 8 spin = 1
|
|
|
|
SYM : number of symmetry for iwann = 8 : 2 (out of 48 )
|
|
SYM : iwann= 8 iq = 8 weight = 0.12500000
|
|
|
|
G-vector sticks info
|
|
--------------------
|
|
sticks: dense smooth PW G-vecs: dense smooth PW
|
|
Sum 295 295 91 3287 3287 609
|
|
|
|
Using Slab Decomposition
|
|
|
|
|
|
Title:
|
|
KCW Silicon screen
|
|
|
|
|
|
bravais-lattice index = 2
|
|
lattice parameter (alat) = 10.2631 a.u.
|
|
unit-cell volume = 270.2564 (a.u.)^3
|
|
number of atoms/cell = 2
|
|
number of atomic types = 1
|
|
number of electrons = 8.00 (up: 4.00, down: 4.00)
|
|
number of Kohn-Sham states= 7
|
|
kinetic-energy cutoff = 20.0000 Ry
|
|
charge density cutoff = 80.0000 Ry
|
|
Exchange-correlation= PW
|
|
( 1 4 0 0 0 0 0)
|
|
|
|
celldm(1)= 10.263102 celldm(2)= 0.000000 celldm(3)= 0.000000
|
|
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
|
|
|
|
crystal axes: (cart. coord. in units of alat)
|
|
a(1) = ( -0.500000 0.000000 0.500000 )
|
|
a(2) = ( 0.000000 0.500000 0.500000 )
|
|
a(3) = ( -0.500000 0.500000 0.000000 )
|
|
|
|
reciprocal axes: (cart. coord. in units 2 pi/alat)
|
|
b(1) = ( -1.000000 -1.000000 1.000000 )
|
|
b(2) = ( 1.000000 1.000000 1.000000 )
|
|
b(3) = ( -1.000000 1.000000 -1.000000 )
|
|
|
|
|
|
PseudoPot. # 1 for Si read from file:
|
|
/home/gcistaro/codes/q-e-kcw/pseudo/Si.upf
|
|
MD5 check sum: 9e2d726316af3d4752eea8ab0afbb951
|
|
Pseudo is Norm-conserving + core correction, Zval = 4.0
|
|
Generated using ONCVPSP code by D. R. Hamann
|
|
Using radial grid of 1510 points, 6 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 0
|
|
l(3) = 1
|
|
l(4) = 1
|
|
l(5) = 2
|
|
l(6) = 2
|
|
|
|
atomic species valence mass pseudopotential
|
|
Si 4.00 28.08500 Si( 1.00)
|
|
|
|
Starting magnetic structure
|
|
atomic species magnetization
|
|
Si 0.000
|
|
|
|
2 Sym. Ops. (no inversion) found
|
|
|
|
|
|
|
|
Cartesian axes
|
|
|
|
site n. atom positions (alat units)
|
|
1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
|
|
2 Si tau( 2) = ( -0.2500000 0.2500000 0.2500000 )
|
|
|
|
number of k points= 12
|
|
cart. coord. in units 2pi/alat
|
|
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.1250000
|
|
k( 2) = ( -0.5000000 0.5000000 0.5000000), wk = 0.0000000
|
|
k( 3) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.2500000
|
|
k( 4) = ( 0.0000000 -0.0000000 1.0000000), wk = 0.0000000
|
|
k( 5) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.1250000
|
|
k( 6) = ( -0.5000000 -0.5000000 0.5000000), wk = 0.0000000
|
|
k( 7) = ( 0.5000000 0.5000000 -0.5000000), wk = 0.1250000
|
|
k( 8) = ( 0.0000000 1.0000000 -0.0000000), wk = 0.0000000
|
|
k( 9) = ( 0.5000000 -0.5000000 -0.5000000), wk = 0.1250000
|
|
k( 10) = ( 0.0000000 -0.0000000 -0.0000000), wk = 0.0000000
|
|
k( 11) = ( 0.0000000 0.0000000 -1.0000000), wk = 0.2500000
|
|
k( 12) = ( -0.5000000 0.5000000 -0.5000000), wk = 0.0000000
|
|
|
|
Dense grid: 3287 G-vectors FFT dimensions: ( 24, 24, 24)
|
|
|
|
Estimated max dynamical RAM per process > 3.35 MB
|
|
|
|
The potential is recalculated from file :
|
|
/home/gcistaro/codes/q-e-kcw/tempdir/kcw/q8/Si.save/charge-density
|
|
|
|
Starting wfcs are 8 atomic wfcs
|
|
|
|
Band Structure Calculation
|
|
Davidson diagonalization with overlap
|
|
|
|
ethr = 1.25E-10, avg # of iterations = 10.0
|
|
|
|
total cpu time spent up to now is -1.0 secs
|
|
|
|
End of band structure calculation
|
|
|
|
------ SPIN UP ------------
|
|
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 411 PWs) bands (ev):
|
|
|
|
-5.7058 6.3432 6.3432 6.3432 8.7374 8.7374 8.7374
|
|
|
|
k =-0.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 0.5000-0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 0.0000-0.0000 1.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k = 0.0000-1.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k =-0.5000-0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 0.5000 0.5000-0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 0.0000 1.0000-0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k = 0.5000-0.5000-0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 0.0000-0.0000-0.0000 ( 411 PWs) bands (ev):
|
|
|
|
-5.7058 6.3432 6.3432 6.3432 8.7374 8.7374 8.7374
|
|
|
|
k = 0.0000 0.0000-1.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k =-0.5000 0.5000-0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
------ SPIN DOWN ----------
|
|
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 411 PWs) bands (ev):
|
|
|
|
-5.7058 6.3432 6.3432 6.3432 8.7374 8.7374 8.7374
|
|
|
|
k =-0.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 0.5000-0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 0.0000-0.0000 1.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k = 0.0000-1.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k =-0.5000-0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 0.5000 0.5000-0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 0.0000 1.0000-0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k = 0.5000-0.5000-0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 0.0000-0.0000-0.0000 ( 411 PWs) bands (ev):
|
|
|
|
-5.7058 6.3432 6.3432 6.3432 8.7374 8.7374 8.7374
|
|
|
|
k = 0.0000 0.0000-1.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k =-0.5000 0.5000-0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
highest occupied, lowest unoccupied level (ev): 6.3432 6.7657
|
|
|
|
Writing all to output data dir /home/gcistaro/codes/q-e-kcw/tempdir/kcw/q8/Si.save/ :
|
|
XML data file, pseudopotentials, collected wavefunctions
|
|
|
|
INFO: NSCF calculation DONE
|
|
|
|
|
|
iter # 1 total cpu time : 35.3 secs av.it.: 12.2
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.825E-06
|
|
|
|
iter # 2 total cpu time : 35.4 secs av.it.: 12.3
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.355E-06
|
|
|
|
iter # 3 total cpu time : 35.5 secs av.it.: 11.9
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.507E-11
|
|
|
|
iter # 4 total cpu time : 35.5 secs av.it.: 10.8
|
|
thresh= 8.664E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.931E-12
|
|
|
|
iter # 5 total cpu time : 35.6 secs av.it.: 11.8
|
|
thresh= 1.712E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.169E-12
|
|
|
|
iter # 6 total cpu time : 35.7 secs av.it.: 10.9
|
|
thresh= 2.042E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.646E-13
|
|
|
|
iter # 7 total cpu time : 35.7 secs av.it.: 11.5
|
|
thresh= 6.816E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.544E-14
|
|
|
|
iter # 8 total cpu time : 35.8 secs av.it.: 11.2
|
|
thresh= 1.595E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.166E-16
|
|
|
|
iter # 9 total cpu time : 35.9 secs av.it.: 11.4
|
|
thresh= 1.472E-10 alpha_mix = 0.700 |ddv_scf|^2 = 2.927E-17
|
|
|
|
iter # 10 total cpu time : 35.9 secs av.it.: 11.7
|
|
thresh= 5.410E-11 alpha_mix = 0.700 |ddv_scf|^2 = 2.238E-19
|
|
|
|
iq = 8 iwann = 8 rPi_q = 0.01015221 0.00000000 uPi_q = 0.03112878 0.00000000 SH_q = 0.01955110 0.00000000
|
|
|
|
|
|
INFO: LR CALCULATION ... DONE
|
|
|
|
|
|
|
|
|
|
|
|
iwann = 1 relaxed = 0.12823382 unrelaxed = 0.41955201 alpha = 0.30564462 self Hartree = 0.27287946
|
|
|
|
iwann = 2 relaxed = 0.12823374 unrelaxed = 0.41955201 alpha = 0.30564445 self Hartree = 0.27287946
|
|
|
|
iwann = 3 relaxed = 0.12823377 unrelaxed = 0.41955201 alpha = 0.30564452 self Hartree = 0.27287946
|
|
|
|
iwann = 4 relaxed = 0.12823376 unrelaxed = 0.41955201 alpha = 0.30564449 self Hartree = 0.27287946
|
|
|
|
iwann = 5 relaxed = 0.03083241 unrelaxed = 0.12949997 alpha = 0.23808817 self Hartree = 0.09536529
|
|
|
|
iwann = 6 relaxed = 0.03083252 unrelaxed = 0.12950022 alpha = 0.23808858 self Hartree = 0.09536547
|
|
|
|
iwann = 7 relaxed = 0.03083304 unrelaxed = 0.12950177 alpha = 0.23808970 self Hartree = 0.09536632
|
|
|
|
iwann = 8 relaxed = 0.03083263 unrelaxed = 0.12950060 alpha = 0.23808868 self Hartree = 0.09536564
|
|
|
|
|
|
|
|
|
|
|
|
init_run : 0.33s CPU 0.36s WALL ( 38 calls)
|
|
electrons : 6.42s CPU 6.66s WALL ( 38 calls)
|
|
|
|
Called by init_run:
|
|
wfcinit : 0.00s CPU 0.00s WALL ( 38 calls)
|
|
wfcinit:atom : 0.02s CPU 0.03s WALL ( 804 calls)
|
|
wfcinit:wfcr : 0.54s CPU 0.57s WALL ( 804 calls)
|
|
potinit : 0.09s CPU 0.10s WALL ( 38 calls)
|
|
hinit0 : 0.18s CPU 0.19s WALL ( 38 calls)
|
|
|
|
Called by electrons:
|
|
c_bands : 6.42s CPU 6.65s WALL ( 38 calls)
|
|
v_of_rho : 0.09s CPU 0.09s WALL ( 39 calls)
|
|
v_h : 0.00s CPU 0.00s WALL ( 39 calls)
|
|
v_xc : 0.09s CPU 0.09s WALL ( 39 calls)
|
|
|
|
Called by c_bands:
|
|
init_us_2 : 0.43s CPU 0.46s WALL ( 5860 calls)
|
|
cegterg : 5.49s CPU 5.68s WALL ( 804 calls)
|
|
|
|
Called by sum_band:
|
|
|
|
Called by *egterg:
|
|
cdiaghg : 0.67s CPU 0.69s WALL ( 8838 calls)
|
|
cegterg:over : 0.26s CPU 0.27s WALL ( 8034 calls)
|
|
cegterg:upda : 0.13s CPU 0.14s WALL ( 8034 calls)
|
|
cegterg:last : 0.06s CPU 0.07s WALL ( 2814 calls)
|
|
h_psi : 22.66s CPU 24.06s WALL ( 73066 calls)
|
|
g_psi : 0.05s CPU 0.05s WALL ( 8034 calls)
|
|
|
|
Called by h_psi:
|
|
h_psi:calbec : 1.13s CPU 1.20s WALL ( 73066 calls)
|
|
vloc_psi : 20.03s CPU 21.26s WALL ( 73066 calls)
|
|
add_vuspsi : 0.95s CPU 1.01s WALL ( 73066 calls)
|
|
|
|
General routines
|
|
calbec : 0.99s CPU 1.05s WALL ( 73066 calls)
|
|
fft : 0.07s CPU 0.07s WALL ( 2330 calls)
|
|
ffts : 0.01s CPU 0.01s WALL ( 406 calls)
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fftw : 16.06s CPU 17.08s WALL ( 670606 calls)
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|
davcio : 0.63s CPU 0.77s WALL ( 31032 calls)
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Parallel routines
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|
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KCW : 33.60s CPU 35.93s WALL
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INITIALIZATION:
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|
init_vloc : 0.00s CPU 0.01s WALL ( 39 calls)
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|
init_us_1 : 0.00s CPU 0.00s WALL ( 39 calls)
|
|
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|
solve_linter : 26.29s CPU 28.21s WALL ( 38 calls)
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|
kcw_run_nscf : 6.90s CPU 7.24s WALL ( 38 calls)
|
|
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|
solve_linter : 26.29s CPU 28.21s WALL ( 38 calls)
|
|
ortho : 0.06s CPU 0.06s WALL ( 5056 calls)
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|
cgsolve : 20.19s CPU 21.56s WALL ( 5056 calls)
|
|
incdrhoscf : 1.62s CPU 1.71s WALL ( 5056 calls)
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|
0.00s GPU ( 5056 calls)
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|
dv_of_drho : 0.17s CPU 0.17s WALL ( 427 calls)
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|
mix_pot : 0.59s CPU 0.80s WALL ( 427 calls)
|
|
psymdvscf : 1.38s CPU 1.43s WALL ( 427 calls)
|
|
|
|
|
|
cgsolve : 20.19s CPU 21.56s WALL ( 5056 calls)
|
|
ch_psi : 19.74s CPU 21.08s WALL ( 63424 calls)
|
|
|
|
ch_psi : 19.74s CPU 21.08s WALL ( 63424 calls)
|
|
h_psi : 22.66s CPU 24.06s WALL ( 73066 calls)
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|
last : 1.15s CPU 1.23s WALL ( 63424 calls)
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|
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|
h_psi : 22.66s CPU 24.06s WALL ( 73066 calls)
|
|
add_vuspsi : 0.95s CPU 1.01s WALL ( 73066 calls)
|
|
|
|
incdrhoscf : 1.62s CPU 1.71s WALL ( 5056 calls)
|
|
0.00s GPU ( 5056 calls)
|
|
|
|
|
|
General routines
|
|
calbec : 0.99s CPU 1.05s WALL ( 73066 calls)
|
|
fft : 0.07s CPU 0.07s WALL ( 2330 calls)
|
|
ffts : 0.01s CPU 0.01s WALL ( 406 calls)
|
|
fftw : 16.06s CPU 17.08s WALL ( 670606 calls)
|
|
davcio : 0.63s CPU 0.77s WALL ( 31032 calls)
|
|
|
|
|
|
KCW : 33.60s CPU 35.93s WALL
|
|
|
|
|
|
This run was terminated on: 10:54: 2 2Oct2024
|
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=------------------------------------------------------------------------------=
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|
JOB DONE.
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|
=------------------------------------------------------------------------------=
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