mirror of https://gitlab.com/QEF/q-e.git
5237 lines
213 KiB
Plaintext
5237 lines
213 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 Gannaro, E. Linscott, and N. Marzari, arXiv:2202.08155
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=--------------------------------------------------------------------------------=
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Program KCW v.7.1 starts on 2Sep2022 at 13: 1:42
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Git branch: restructure_solvelinter
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Last git commit: aa64910deb7f06913952b1cdf4e50c542c61c4d2-dirty
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Last git commit date: Fri Sep 2 11:16:23 2022 +0200
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Last git commit subject: Update input_summary KCW
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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 4 processors
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MPI processes distributed on 1 nodes
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R & G space division: proc/nbgrp/npool/nimage = 4
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1500 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/nicola/Scriv
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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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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/nicola/Scrivania/CODES/git/q-e-kcw/tempdir/Si.save/
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IMPORTANT: XC functional enforced from input :
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Exchange-correlation= PBE
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( 1 4 3 4 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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Parallelization info
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--------------------
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sticks: dense smooth PW G-vecs: dense smooth PW
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Min 73 73 22 821 821 152
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Max 74 74 23 823 823 153
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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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==============================================================================
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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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INFO: kcw_q initialization DONE
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DEBUG: \int dr [rho - rho_PWSCF] = 0.237431E-13
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weight = 1 0.12500000
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Start linear response calculation for the wannier # 1 spin = 1
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iter # 1 total cpu time : 0.2 secs av.it.: 10.2
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thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.191E-08
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iter # 2 total cpu time : 0.3 secs av.it.: 9.4
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thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.614E-10
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iter # 3 total cpu time : 0.4 secs av.it.: 9.2
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thresh= 1.271E-07 alpha_mix = 0.700 |ddv_scf|^2 = 9.084E-12
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iter # 4 total cpu time : 0.5 secs av.it.: 9.6
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thresh= 3.014E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.026E-12
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iter # 5 total cpu time : 0.5 secs av.it.: 9.8
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thresh= 1.013E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.912E-14
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iter # 6 total cpu time : 0.6 secs av.it.: 9.6
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thresh= 1.978E-09 alpha_mix = 0.700 |ddv_scf|^2 = 3.202E-16
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iter # 7 total cpu time : 0.7 secs av.it.: 10.1
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thresh= 1.789E-10 alpha_mix = 0.700 |ddv_scf|^2 = 5.400E-17
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iter # 8 total cpu time : 0.8 secs av.it.: 10.5
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thresh= 7.348E-11 alpha_mix = 0.700 |ddv_scf|^2 = 4.413E-19
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iq = 1 iwann = 1 rPi_q = 0.00352543 -0.00000000 uPi_q = 0.01204619 0.00000000 SH_q = 0.01460260 -0.00000000
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Start linear response calculation for the wannier # 2 spin = 1
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iter # 1 total cpu time : 0.9 secs av.it.: 10.2
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thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.191E-08
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iter # 2 total cpu time : 1.0 secs av.it.: 9.4
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thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.614E-10
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iter # 3 total cpu time : 1.1 secs av.it.: 9.2
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thresh= 1.271E-07 alpha_mix = 0.700 |ddv_scf|^2 = 9.084E-12
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iter # 4 total cpu time : 1.2 secs av.it.: 9.6
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thresh= 3.014E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.026E-12
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iter # 5 total cpu time : 1.3 secs av.it.: 9.8
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thresh= 1.013E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.912E-14
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iter # 6 total cpu time : 1.4 secs av.it.: 9.6
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thresh= 1.978E-09 alpha_mix = 0.700 |ddv_scf|^2 = 3.202E-16
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iter # 7 total cpu time : 1.5 secs av.it.: 10.3
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thresh= 1.790E-10 alpha_mix = 0.700 |ddv_scf|^2 = 5.400E-17
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iter # 8 total cpu time : 1.6 secs av.it.: 10.6
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thresh= 7.349E-11 alpha_mix = 0.700 |ddv_scf|^2 = 4.404E-19
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iq = 1 iwann = 2 rPi_q = 0.00352543 0.00000000 uPi_q = 0.01204619 0.00000000 SH_q = 0.01460260 0.00000000
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Start linear response calculation for the wannier # 3 spin = 1
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iter # 1 total cpu time : 1.7 secs av.it.: 10.2
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thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.191E-08
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iter # 2 total cpu time : 1.8 secs av.it.: 9.4
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thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.614E-10
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iter # 3 total cpu time : 1.8 secs av.it.: 9.2
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thresh= 1.271E-07 alpha_mix = 0.700 |ddv_scf|^2 = 9.084E-12
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iter # 4 total cpu time : 1.9 secs av.it.: 9.4
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thresh= 3.014E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.026E-12
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iter # 5 total cpu time : 2.0 secs av.it.: 9.9
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thresh= 1.013E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.912E-14
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iter # 6 total cpu time : 2.1 secs av.it.: 9.7
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thresh= 1.978E-09 alpha_mix = 0.700 |ddv_scf|^2 = 3.202E-16
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iter # 7 total cpu time : 2.2 secs av.it.: 10.2
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thresh= 1.789E-10 alpha_mix = 0.700 |ddv_scf|^2 = 5.400E-17
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iter # 8 total cpu time : 2.3 secs av.it.: 10.5
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thresh= 7.348E-11 alpha_mix = 0.700 |ddv_scf|^2 = 4.419E-19
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iq = 1 iwann = 3 rPi_q = 0.00352543 0.00000000 uPi_q = 0.01204619 -0.00000000 SH_q = 0.01460260 0.00000000
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Start linear response calculation for the wannier # 4 spin = 1
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iter # 1 total cpu time : 2.4 secs av.it.: 10.2
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thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.191E-08
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iter # 2 total cpu time : 2.5 secs av.it.: 9.5
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thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.614E-10
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iter # 3 total cpu time : 2.6 secs av.it.: 9.2
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thresh= 1.271E-07 alpha_mix = 0.700 |ddv_scf|^2 = 9.084E-12
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iter # 4 total cpu time : 2.7 secs av.it.: 9.4
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thresh= 3.014E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.026E-12
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iter # 5 total cpu time : 2.8 secs av.it.: 9.9
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thresh= 1.013E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.912E-14
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iter # 6 total cpu time : 3.0 secs av.it.: 9.7
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thresh= 1.978E-09 alpha_mix = 0.700 |ddv_scf|^2 = 3.202E-16
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iter # 7 total cpu time : 3.0 secs av.it.: 10.2
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thresh= 1.789E-10 alpha_mix = 0.700 |ddv_scf|^2 = 5.400E-17
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iter # 8 total cpu time : 3.1 secs av.it.: 10.6
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thresh= 7.348E-11 alpha_mix = 0.700 |ddv_scf|^2 = 4.409E-19
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iq = 1 iwann = 4 rPi_q = 0.00352543 0.00000000 uPi_q = 0.01204619 -0.00000000 SH_q = 0.01460260 0.00000000
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Start linear response calculation for the wannier # 5 spin = 1
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iter # 1 total cpu time : 3.2 secs av.it.: 9.4
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thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.309E-09
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iter # 2 total cpu time : 3.3 secs av.it.: 9.4
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thresh= 3.618E-07 alpha_mix = 0.700 |ddv_scf|^2 = 8.008E-11
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iter # 3 total cpu time : 3.4 secs av.it.: 9.5
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thresh= 8.949E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.103E-11
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iter # 4 total cpu time : 3.5 secs av.it.: 10.1
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thresh= 3.322E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.807E-13
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iter # 5 total cpu time : 3.6 secs av.it.: 10.8
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thresh= 4.251E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.631E-14
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iter # 6 total cpu time : 3.7 secs av.it.: 11.3
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thresh= 1.277E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.538E-16
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iter # 7 total cpu time : 3.8 secs av.it.: 11.2
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thresh= 1.593E-10 alpha_mix = 0.700 |ddv_scf|^2 = 3.292E-17
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iter # 8 total cpu time : 3.9 secs av.it.: 11.2
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thresh= 5.738E-11 alpha_mix = 0.700 |ddv_scf|^2 = 4.487E-18
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iter # 9 total cpu time : 4.0 secs av.it.: 11.1
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thresh= 2.118E-11 alpha_mix = 0.700 |ddv_scf|^2 = 1.343E-19
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iq = 1 iwann = 5 rPi_q = -0.00698850 0.00000000 uPi_q = -0.00577587 -0.00000000 SH_q = 0.00205138 0.00000000
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Start linear response calculation for the wannier # 6 spin = 1
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iter # 1 total cpu time : 4.1 secs av.it.: 9.4
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thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.309E-09
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iter # 2 total cpu time : 4.2 secs av.it.: 9.4
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thresh= 3.618E-07 alpha_mix = 0.700 |ddv_scf|^2 = 8.008E-11
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iter # 3 total cpu time : 4.2 secs av.it.: 9.5
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thresh= 8.949E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.103E-11
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iter # 4 total cpu time : 4.3 secs av.it.: 10.1
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thresh= 3.322E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.807E-13
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iter # 5 total cpu time : 4.5 secs av.it.: 10.8
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thresh= 4.251E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.631E-14
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iter # 6 total cpu time : 4.6 secs av.it.: 11.3
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thresh= 1.277E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.539E-16
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iter # 7 total cpu time : 4.7 secs av.it.: 11.2
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thresh= 1.594E-10 alpha_mix = 0.700 |ddv_scf|^2 = 3.303E-17
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iter # 8 total cpu time : 4.8 secs av.it.: 11.2
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thresh= 5.747E-11 alpha_mix = 0.700 |ddv_scf|^2 = 4.535E-18
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iter # 9 total cpu time : 4.9 secs av.it.: 11.1
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thresh= 2.129E-11 alpha_mix = 0.700 |ddv_scf|^2 = 1.342E-19
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iq = 1 iwann = 6 rPi_q = -0.00698850 -0.00000000 uPi_q = -0.00577588 0.00000000 SH_q = 0.00205137 0.00000000
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Start linear response calculation for the wannier # 7 spin = 1
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iter # 1 total cpu time : 5.0 secs av.it.: 9.4
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thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.309E-09
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iter # 2 total cpu time : 5.1 secs av.it.: 9.4
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thresh= 3.618E-07 alpha_mix = 0.700 |ddv_scf|^2 = 8.008E-11
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iter # 3 total cpu time : 5.2 secs av.it.: 9.5
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thresh= 8.949E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.103E-11
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iter # 4 total cpu time : 5.2 secs av.it.: 10.1
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thresh= 3.322E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.807E-13
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iter # 5 total cpu time : 5.3 secs av.it.: 10.6
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thresh= 4.251E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.631E-14
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iter # 6 total cpu time : 5.4 secs av.it.: 11.1
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thresh= 1.277E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.536E-16
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iter # 7 total cpu time : 5.5 secs av.it.: 11.2
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thresh= 1.592E-10 alpha_mix = 0.700 |ddv_scf|^2 = 3.276E-17
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iter # 8 total cpu time : 5.6 secs av.it.: 11.2
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thresh= 5.724E-11 alpha_mix = 0.700 |ddv_scf|^2 = 4.414E-18
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iter # 9 total cpu time : 5.8 secs av.it.: 11.1
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thresh= 2.101E-11 alpha_mix = 0.700 |ddv_scf|^2 = 1.344E-19
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iq = 1 iwann = 7 rPi_q = -0.00698850 0.00000000 uPi_q = -0.00577587 -0.00000000 SH_q = 0.00205138 0.00000000
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Start linear response calculation for the wannier # 8 spin = 1
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iter # 1 total cpu time : 5.9 secs av.it.: 9.4
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thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.309E-09
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iter # 2 total cpu time : 6.0 secs av.it.: 9.4
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thresh= 3.618E-07 alpha_mix = 0.700 |ddv_scf|^2 = 8.008E-11
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iter # 3 total cpu time : 6.0 secs av.it.: 9.6
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thresh= 8.949E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.103E-11
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iter # 4 total cpu time : 6.1 secs av.it.: 10.1
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thresh= 3.322E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.807E-13
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iter # 5 total cpu time : 6.2 secs av.it.: 10.8
|
|
thresh= 4.251E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.631E-14
|
|
|
|
iter # 6 total cpu time : 6.3 secs av.it.: 11.3
|
|
thresh= 1.277E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.540E-16
|
|
|
|
iter # 7 total cpu time : 6.4 secs av.it.: 11.2
|
|
thresh= 1.594E-10 alpha_mix = 0.700 |ddv_scf|^2 = 3.304E-17
|
|
|
|
iter # 8 total cpu time : 6.6 secs av.it.: 11.2
|
|
thresh= 5.748E-11 alpha_mix = 0.700 |ddv_scf|^2 = 4.539E-18
|
|
|
|
iter # 9 total cpu time : 6.7 secs av.it.: 11.1
|
|
thresh= 2.130E-11 alpha_mix = 0.700 |ddv_scf|^2 = 1.341E-19
|
|
|
|
iq = 1 iwann = 8 rPi_q = -0.00698850 -0.00000000 uPi_q = -0.00577587 -0.00000000 SH_q = 0.00205137 0.00000000
|
|
|
|
INFO: nbnd REDIFINED 20 --> 7
|
|
|
|
|
|
==============================================================================
|
|
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
|
|
|
|
Subspace diagonalization in iterative solution of the eigenvalue problem:
|
|
a serial algorithm will be used
|
|
|
|
|
|
Parallelization info
|
|
--------------------
|
|
sticks: dense smooth PW G-vecs: dense smooth PW
|
|
Min 73 73 27 821 821 186
|
|
Max 74 74 28 823 823 189
|
|
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= PBE
|
|
( 1 4 3 4 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/nicola/Scrivania/CODES/git/q-e-kcw/pseudo/Si_ONCV_PBE-1.0.upf
|
|
MD5 check sum: 2de5a83d12544a9ea852f39b88f19b1f
|
|
Pseudo is Norm-conserving, Zval = 4.0
|
|
Generated using ONCVPSP code by D. R. Hamann
|
|
Using radial grid of 602 points, 4 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 0
|
|
l(3) = 1
|
|
l(4) = 1
|
|
|
|
atomic species valence mass pseudopotential
|
|
Si 4.00 28.08500 Si( 1.00)
|
|
|
|
Starting magnetic structure
|
|
atomic species magnetization
|
|
Si 0.000
|
|
|
|
48 Sym. Ops., with 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) = ( -1.0000000 1.0000000 -1.0000000), wk = 0.0000000
|
|
k( 5) = ( 0.5000000 0.5000000 0.5000000), wk = 0.1250000
|
|
k( 6) = ( 0.0000000 1.0000000 0.0000000), wk = 0.0000000
|
|
k( 7) = ( 0.0000000 1.0000000 0.0000000), 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) = ( -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
|
|
k( 13) = ( 0.0000000 0.0000000 1.0000000), wk = 0.1250000
|
|
k( 14) = ( -0.5000000 0.5000000 0.5000000), wk = 0.0000000
|
|
k( 15) = ( -0.5000000 0.5000000 0.5000000), 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 > 0.86 MB
|
|
|
|
Estimated total dynamical RAM > 3.45 MB
|
|
|
|
The potential is recalculated from file :
|
|
/home/nicola/Scrivania/CODES/git/q-e-kcw/tempdir/kcw/q2/Si.save/charge-density
|
|
|
|
Starting wfcs are 0 atomic + 7 random wfcs
|
|
|
|
Band Structure Calculation
|
|
Davidson diagonalization with overlap
|
|
|
|
ethr = 1.25E-10, avg # of iterations = 22.5
|
|
|
|
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):
|
|
|
|
-5.4905 6.5463 6.5463 6.5463 8.9866 8.9866 8.9866
|
|
|
|
k =-0.5000 0.5000-0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.1401 -0.5116 5.3079 5.3079 8.0305 9.7641 9.7641
|
|
|
|
k =-0.5000 0.5000-0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.1401 -0.5116 5.3079 5.3079 8.0305 9.7641 9.7641
|
|
|
|
k =-1.0000 1.0000-1.0000 ( 411 PWs) bands (ev):
|
|
|
|
-5.4905 6.5463 6.5463 6.5463 8.9866 8.9866 8.9866
|
|
|
|
k = 0.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.1401 -0.5116 5.3079 5.3079 8.0305 9.7641 9.7641
|
|
|
|
k = 0.0000 1.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.3252 -1.3252 3.6152 3.6152 7.1423 7.1423 16.6030
|
|
|
|
k = 0.0000 1.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.3252 -1.3252 3.6152 3.6152 7.1423 7.1423 16.6030
|
|
|
|
k =-0.5000 1.5000-0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.1401 -0.5116 5.3079 5.3079 8.0305 9.7641 9.7641
|
|
|
|
k =-0.5000-0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.1401 -0.5116 5.3079 5.3079 8.0305 9.7641 9.7641
|
|
|
|
k =-1.0000 0.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.3252 -1.3252 3.6152 3.6152 7.1423 7.1423 16.6030
|
|
|
|
k =-1.0000 0.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.3252 -1.3252 3.6152 3.6152 7.1423 7.1423 16.6030
|
|
|
|
k =-1.5000 0.5000-0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.1401 -0.5116 5.3079 5.3079 8.0305 9.7641 9.7641
|
|
|
|
k = 0.0000 0.0000 1.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.3252 -1.3252 3.6152 3.6152 7.1423 7.1423 16.6030
|
|
|
|
k =-0.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.1401 -0.5116 5.3079 5.3079 8.0305 9.7641 9.7641
|
|
|
|
k =-0.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.1401 -0.5116 5.3079 5.3079 8.0305 9.7641 9.7641
|
|
|
|
k =-1.0000 1.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.3252 -1.3252 3.6152 3.6152 7.1423 7.1423 16.6030
|
|
|
|
------ SPIN DOWN ----------
|
|
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 411 PWs) bands (ev):
|
|
|
|
-5.4905 6.5463 6.5463 6.5463 8.9866 8.9866 8.9866
|
|
|
|
k =-0.5000 0.5000-0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.1401 -0.5116 5.3079 5.3079 8.0305 9.7641 9.7641
|
|
|
|
k =-0.5000 0.5000-0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.1401 -0.5116 5.3079 5.3079 8.0305 9.7641 9.7641
|
|
|
|
k =-1.0000 1.0000-1.0000 ( 411 PWs) bands (ev):
|
|
|
|
-5.4905 6.5463 6.5463 6.5463 8.9866 8.9866 8.9866
|
|
|
|
k = 0.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.1401 -0.5116 5.3079 5.3079 8.0305 9.7641 9.7641
|
|
|
|
k = 0.0000 1.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.3252 -1.3252 3.6152 3.6152 7.1423 7.1423 16.6030
|
|
|
|
k = 0.0000 1.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.3252 -1.3252 3.6152 3.6152 7.1423 7.1423 16.6030
|
|
|
|
k =-0.5000 1.5000-0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.1401 -0.5116 5.3079 5.3079 8.0305 9.7641 9.7641
|
|
|
|
k =-0.5000-0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.1401 -0.5116 5.3079 5.3079 8.0305 9.7641 9.7641
|
|
|
|
k =-1.0000 0.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.3252 -1.3252 3.6152 3.6152 7.1423 7.1423 16.6030
|
|
|
|
k =-1.0000 0.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.3252 -1.3252 3.6152 3.6152 7.1423 7.1423 16.6030
|
|
|
|
k =-1.5000 0.5000-0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.1401 -0.5116 5.3079 5.3079 8.0305 9.7641 9.7641
|
|
|
|
k = 0.0000 0.0000 1.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.3252 -1.3252 3.6152 3.6152 7.1423 7.1423 16.6030
|
|
|
|
k =-0.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.1401 -0.5116 5.3079 5.3079 8.0305 9.7641 9.7641
|
|
|
|
k =-0.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.1401 -0.5116 5.3079 5.3079 8.0305 9.7641 9.7641
|
|
|
|
k =-1.0000 1.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.3252 -1.3252 3.6152 3.6152 7.1423 7.1423 16.6030
|
|
|
|
highest occupied, lowest unoccupied level (ev): 6.5463 7.1423
|
|
|
|
Writing all to output data dir /home/nicola/Scrivania/CODES/git/q-e-kcw/tempdir/kcw/q2/Si.save/
|
|
|
|
INFO: NSCF calculation DONE
|
|
|
|
INFO: kcw_q initialization DONE
|
|
|
|
weight = 2 0.12500000
|
|
|
|
Start linear response calculation for the wannier # 1 spin = 1
|
|
|
|
iter # 1 total cpu time : 7.4 secs av.it.: 12.0
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.695E-06
|
|
|
|
iter # 2 total cpu time : 7.5 secs av.it.: 12.0
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.703E-06
|
|
|
|
iter # 3 total cpu time : 7.6 secs av.it.: 11.6
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.141E-10
|
|
|
|
iter # 4 total cpu time : 7.7 secs av.it.: 10.0
|
|
thresh= 2.672E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.982E-11
|
|
|
|
iter # 5 total cpu time : 7.8 secs av.it.: 10.4
|
|
thresh= 5.460E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.165E-12
|
|
|
|
iter # 6 total cpu time : 8.0 secs av.it.: 11.2
|
|
thresh= 2.041E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.293E-13
|
|
|
|
iter # 7 total cpu time : 8.1 secs av.it.: 10.9
|
|
thresh= 4.789E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.587E-14
|
|
|
|
iter # 8 total cpu time : 8.1 secs av.it.: 11.3
|
|
thresh= 1.260E-09 alpha_mix = 0.700 |ddv_scf|^2 = 3.395E-15
|
|
|
|
iter # 9 total cpu time : 8.2 secs av.it.: 10.8
|
|
thresh= 5.827E-10 alpha_mix = 0.700 |ddv_scf|^2 = 6.211E-15
|
|
|
|
iter # 10 total cpu time : 8.3 secs av.it.: 10.5
|
|
thresh= 7.881E-10 alpha_mix = 0.700 |ddv_scf|^2 = 9.418E-17
|
|
|
|
iter # 11 total cpu time : 8.4 secs av.it.: 11.1
|
|
thresh= 9.704E-11 alpha_mix = 0.700 |ddv_scf|^2 = 1.086E-17
|
|
|
|
iter # 12 total cpu time : 8.5 secs av.it.: 11.1
|
|
thresh= 3.296E-11 alpha_mix = 0.700 |ddv_scf|^2 = 1.273E-18
|
|
|
|
iter # 13 total cpu time : 8.7 secs av.it.: 11.1
|
|
thresh= 1.128E-11 alpha_mix = 0.700 |ddv_scf|^2 = 3.393E-19
|
|
|
|
iq = 2 iwann = 1 rPi_q = 0.02399306 0.00000000 uPi_q = 0.06425904 -0.00000000 SH_q = 0.04055506 0.00000000
|
|
|
|
Start linear response calculation for the wannier # 2 spin = 1
|
|
|
|
iter # 1 total cpu time : 8.8 secs av.it.: 11.8
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.442E-05
|
|
|
|
iter # 2 total cpu time : 8.9 secs av.it.: 12.4
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.029E-05
|
|
|
|
iter # 3 total cpu time : 9.0 secs av.it.: 12.0
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.337E-09
|
|
|
|
iter # 4 total cpu time : 9.1 secs av.it.: 10.3
|
|
thresh= 3.656E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.417E-10
|
|
|
|
iter # 5 total cpu time : 9.2 secs av.it.: 10.3
|
|
thresh= 1.191E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.034E-11
|
|
|
|
iter # 6 total cpu time : 9.3 secs av.it.: 10.9
|
|
thresh= 4.511E-08 alpha_mix = 0.700 |ddv_scf|^2 = 8.079E-13
|
|
|
|
iter # 7 total cpu time : 9.4 secs av.it.: 10.9
|
|
thresh= 8.988E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.003E-13
|
|
|
|
iter # 8 total cpu time : 9.5 secs av.it.: 11.0
|
|
thresh= 3.167E-09 alpha_mix = 0.700 |ddv_scf|^2 = 6.948E-15
|
|
|
|
iter # 9 total cpu time : 9.6 secs av.it.: 10.9
|
|
thresh= 8.336E-10 alpha_mix = 0.700 |ddv_scf|^2 = 3.159E-15
|
|
|
|
iter # 10 total cpu time : 9.7 secs av.it.: 11.0
|
|
thresh= 5.621E-10 alpha_mix = 0.700 |ddv_scf|^2 = 9.337E-16
|
|
|
|
iter # 11 total cpu time : 9.8 secs av.it.: 10.4
|
|
thresh= 3.056E-10 alpha_mix = 0.700 |ddv_scf|^2 = 9.102E-17
|
|
|
|
iter # 12 total cpu time : 9.9 secs av.it.: 10.2
|
|
thresh= 9.540E-11 alpha_mix = 0.700 |ddv_scf|^2 = 5.960E-17
|
|
|
|
iter # 13 total cpu time : 10.0 secs av.it.: 10.1
|
|
thresh= 7.720E-11 alpha_mix = 0.700 |ddv_scf|^2 = 4.370E-18
|
|
|
|
iter # 14 total cpu time : 10.1 secs av.it.: 10.4
|
|
thresh= 2.090E-11 alpha_mix = 0.700 |ddv_scf|^2 = 8.396E-19
|
|
|
|
iq = 2 iwann = 2 rPi_q = 0.00970479 0.00000000 uPi_q = 0.05904519 0.00000000 SH_q = 0.03769501 0.00000000
|
|
|
|
Start linear response calculation for the wannier # 3 spin = 1
|
|
|
|
iter # 1 total cpu time : 10.2 secs av.it.: 12.0
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.695E-06
|
|
|
|
iter # 2 total cpu time : 10.3 secs av.it.: 11.9
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.703E-06
|
|
|
|
iter # 3 total cpu time : 10.4 secs av.it.: 11.7
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.141E-10
|
|
|
|
iter # 4 total cpu time : 10.5 secs av.it.: 10.0
|
|
thresh= 2.672E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.982E-11
|
|
|
|
iter # 5 total cpu time : 10.6 secs av.it.: 10.4
|
|
thresh= 5.460E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.165E-12
|
|
|
|
iter # 6 total cpu time : 10.8 secs av.it.: 11.2
|
|
thresh= 2.041E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.293E-13
|
|
|
|
iter # 7 total cpu time : 10.9 secs av.it.: 10.9
|
|
thresh= 4.789E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.589E-14
|
|
|
|
iter # 8 total cpu time : 11.0 secs av.it.: 11.4
|
|
thresh= 1.261E-09 alpha_mix = 0.700 |ddv_scf|^2 = 3.734E-15
|
|
|
|
iter # 9 total cpu time : 11.0 secs av.it.: 10.8
|
|
thresh= 6.110E-10 alpha_mix = 0.700 |ddv_scf|^2 = 6.296E-15
|
|
|
|
iter # 10 total cpu time : 11.1 secs av.it.: 10.6
|
|
thresh= 7.934E-10 alpha_mix = 0.700 |ddv_scf|^2 = 9.531E-17
|
|
|
|
iter # 11 total cpu time : 11.2 secs av.it.: 11.3
|
|
thresh= 9.763E-11 alpha_mix = 0.700 |ddv_scf|^2 = 1.210E-17
|
|
|
|
iter # 12 total cpu time : 11.4 secs av.it.: 11.1
|
|
thresh= 3.479E-11 alpha_mix = 0.700 |ddv_scf|^2 = 1.394E-18
|
|
|
|
iter # 13 total cpu time : 11.5 secs av.it.: 11.2
|
|
thresh= 1.181E-11 alpha_mix = 0.700 |ddv_scf|^2 = 4.004E-19
|
|
|
|
iq = 2 iwann = 3 rPi_q = 0.02399306 0.00000000 uPi_q = 0.06425904 -0.00000000 SH_q = 0.04055506 -0.00000000
|
|
|
|
Start linear response calculation for the wannier # 4 spin = 1
|
|
|
|
iter # 1 total cpu time : 11.6 secs av.it.: 12.0
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.695E-06
|
|
|
|
iter # 2 total cpu time : 11.7 secs av.it.: 12.0
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.703E-06
|
|
|
|
iter # 3 total cpu time : 11.8 secs av.it.: 11.6
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.141E-10
|
|
|
|
iter # 4 total cpu time : 11.9 secs av.it.: 9.9
|
|
thresh= 2.672E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.982E-11
|
|
|
|
iter # 5 total cpu time : 12.0 secs av.it.: 10.4
|
|
thresh= 5.460E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.165E-12
|
|
|
|
iter # 6 total cpu time : 12.1 secs av.it.: 11.2
|
|
thresh= 2.041E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.293E-13
|
|
|
|
iter # 7 total cpu time : 12.2 secs av.it.: 10.9
|
|
thresh= 4.789E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.605E-14
|
|
|
|
iter # 8 total cpu time : 12.3 secs av.it.: 11.5
|
|
thresh= 1.267E-09 alpha_mix = 0.700 |ddv_scf|^2 = 6.013E-15
|
|
|
|
iter # 9 total cpu time : 12.4 secs av.it.: 10.6
|
|
thresh= 7.754E-10 alpha_mix = 0.700 |ddv_scf|^2 = 6.188E-15
|
|
|
|
iter # 10 total cpu time : 12.5 secs av.it.: 10.6
|
|
thresh= 7.866E-10 alpha_mix = 0.700 |ddv_scf|^2 = 1.047E-16
|
|
|
|
iter # 11 total cpu time : 12.6 secs av.it.: 11.0
|
|
thresh= 1.023E-10 alpha_mix = 0.700 |ddv_scf|^2 = 1.831E-17
|
|
|
|
iter # 12 total cpu time : 12.7 secs av.it.: 11.2
|
|
thresh= 4.279E-11 alpha_mix = 0.700 |ddv_scf|^2 = 2.093E-18
|
|
|
|
iter # 13 total cpu time : 12.8 secs av.it.: 11.3
|
|
thresh= 1.447E-11 alpha_mix = 0.700 |ddv_scf|^2 = 7.552E-19
|
|
|
|
iq = 2 iwann = 4 rPi_q = 0.02399305 0.00000000 uPi_q = 0.06425904 0.00000000 SH_q = 0.04055506 0.00000000
|
|
|
|
Start linear response calculation for the wannier # 5 spin = 1
|
|
|
|
iter # 1 total cpu time : 13.0 secs av.it.: 12.1
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.673E-06
|
|
|
|
iter # 2 total cpu time : 13.1 secs av.it.: 12.2
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.085E-06
|
|
|
|
iter # 3 total cpu time : 13.2 secs av.it.: 11.4
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.581E-11
|
|
|
|
iter # 4 total cpu time : 13.3 secs av.it.: 11.1
|
|
thresh= 9.788E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.994E-11
|
|
|
|
iter # 5 total cpu time : 13.4 secs av.it.: 11.6
|
|
thresh= 4.465E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.866E-11
|
|
|
|
iter # 6 total cpu time : 13.5 secs av.it.: 10.8
|
|
thresh= 4.320E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.363E-12
|
|
|
|
iter # 7 total cpu time : 13.6 secs av.it.: 10.9
|
|
thresh= 1.537E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.881E-13
|
|
|
|
iter # 8 total cpu time : 13.8 secs av.it.: 11.1
|
|
thresh= 4.337E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.640E-14
|
|
|
|
iter # 9 total cpu time : 13.9 secs av.it.: 11.3
|
|
thresh= 1.625E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.025E-15
|
|
|
|
iter # 10 total cpu time : 14.0 secs av.it.: 11.2
|
|
thresh= 3.201E-10 alpha_mix = 0.700 |ddv_scf|^2 = 1.372E-16
|
|
|
|
iter # 11 total cpu time : 14.1 secs av.it.: 11.2
|
|
thresh= 1.171E-10 alpha_mix = 0.700 |ddv_scf|^2 = 5.706E-17
|
|
|
|
iter # 12 total cpu time : 14.2 secs av.it.: 10.8
|
|
thresh= 7.554E-11 alpha_mix = 0.700 |ddv_scf|^2 = 6.222E-18
|
|
|
|
iter # 13 total cpu time : 14.3 secs av.it.: 11.5
|
|
thresh= 2.494E-11 alpha_mix = 0.700 |ddv_scf|^2 = 2.619E-18
|
|
|
|
iter # 14 total cpu time : 14.4 secs av.it.: 11.2
|
|
thresh= 1.618E-11 alpha_mix = 0.700 |ddv_scf|^2 = 2.568E-18
|
|
|
|
iter # 15 total cpu time : 14.5 secs av.it.: 10.8
|
|
thresh= 1.603E-11 alpha_mix = 0.700 |ddv_scf|^2 = 2.360E-19
|
|
|
|
iq = 2 iwann = 5 rPi_q = 0.00969090 0.00000000 uPi_q = 0.03050936 -0.00000000 SH_q = 0.01956453 0.00000000
|
|
|
|
Start linear response calculation for the wannier # 6 spin = 1
|
|
|
|
iter # 1 total cpu time : 14.6 secs av.it.: 12.1
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.673E-06
|
|
|
|
iter # 2 total cpu time : 14.8 secs av.it.: 12.2
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.085E-06
|
|
|
|
iter # 3 total cpu time : 14.9 secs av.it.: 11.4
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.581E-11
|
|
|
|
iter # 4 total cpu time : 15.0 secs av.it.: 11.1
|
|
thresh= 9.788E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.992E-11
|
|
|
|
iter # 5 total cpu time : 15.1 secs av.it.: 11.6
|
|
thresh= 4.463E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.842E-11
|
|
|
|
iter # 6 total cpu time : 15.2 secs av.it.: 10.8
|
|
thresh= 4.291E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.381E-12
|
|
|
|
iter # 7 total cpu time : 15.4 secs av.it.: 10.9
|
|
thresh= 1.543E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.882E-13
|
|
|
|
iter # 8 total cpu time : 15.5 secs av.it.: 11.1
|
|
thresh= 4.338E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.640E-14
|
|
|
|
iter # 9 total cpu time : 15.6 secs av.it.: 11.3
|
|
thresh= 1.625E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.025E-15
|
|
|
|
iter # 10 total cpu time : 15.7 secs av.it.: 11.2
|
|
thresh= 3.201E-10 alpha_mix = 0.700 |ddv_scf|^2 = 1.372E-16
|
|
|
|
iter # 11 total cpu time : 15.8 secs av.it.: 11.1
|
|
thresh= 1.171E-10 alpha_mix = 0.700 |ddv_scf|^2 = 5.702E-17
|
|
|
|
iter # 12 total cpu time : 15.9 secs av.it.: 10.8
|
|
thresh= 7.551E-11 alpha_mix = 0.700 |ddv_scf|^2 = 6.123E-18
|
|
|
|
iter # 13 total cpu time : 16.0 secs av.it.: 11.5
|
|
thresh= 2.474E-11 alpha_mix = 0.700 |ddv_scf|^2 = 1.746E-18
|
|
|
|
iter # 14 total cpu time : 16.2 secs av.it.: 11.2
|
|
thresh= 1.322E-11 alpha_mix = 0.700 |ddv_scf|^2 = 1.237E-18
|
|
|
|
iter # 15 total cpu time : 16.3 secs av.it.: 10.8
|
|
thresh= 1.112E-11 alpha_mix = 0.700 |ddv_scf|^2 = 4.368E-19
|
|
|
|
iq = 2 iwann = 6 rPi_q = 0.00969090 0.00000000 uPi_q = 0.03050935 -0.00000000 SH_q = 0.01956452 -0.00000000
|
|
|
|
Start linear response calculation for the wannier # 7 spin = 1
|
|
|
|
iter # 1 total cpu time : 16.4 secs av.it.: 11.1
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.787E-07
|
|
|
|
iter # 2 total cpu time : 16.5 secs av.it.: 11.4
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.225E-06
|
|
|
|
iter # 3 total cpu time : 16.6 secs av.it.: 10.9
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.017E-09
|
|
|
|
iter # 4 total cpu time : 16.8 secs av.it.: 10.1
|
|
thresh= 4.492E-07 alpha_mix = 0.700 |ddv_scf|^2 = 7.865E-11
|
|
|
|
iter # 5 total cpu time : 16.9 secs av.it.: 10.9
|
|
thresh= 8.868E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.767E-11
|
|
|
|
iter # 6 total cpu time : 17.0 secs av.it.: 10.9
|
|
thresh= 4.203E-08 alpha_mix = 0.700 |ddv_scf|^2 = 5.561E-13
|
|
|
|
iter # 7 total cpu time : 17.1 secs av.it.: 11.6
|
|
thresh= 7.458E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.557E-14
|
|
|
|
iter # 8 total cpu time : 17.2 secs av.it.: 11.4
|
|
thresh= 1.599E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.294E-14
|
|
|
|
iter # 9 total cpu time : 17.3 secs av.it.: 10.7
|
|
thresh= 1.137E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.060E-15
|
|
|
|
iter # 10 total cpu time : 17.4 secs av.it.: 11.1
|
|
thresh= 4.538E-10 alpha_mix = 0.700 |ddv_scf|^2 = 1.640E-15
|
|
|
|
iter # 11 total cpu time : 17.5 secs av.it.: 10.3
|
|
thresh= 4.050E-10 alpha_mix = 0.700 |ddv_scf|^2 = 6.324E-17
|
|
|
|
iter # 12 total cpu time : 17.6 secs av.it.: 11.4
|
|
thresh= 7.953E-11 alpha_mix = 0.700 |ddv_scf|^2 = 5.259E-18
|
|
|
|
iter # 13 total cpu time : 17.8 secs av.it.: 10.8
|
|
thresh= 2.293E-11 alpha_mix = 0.700 |ddv_scf|^2 = 9.574E-19
|
|
|
|
iq = 2 iwann = 7 rPi_q = -0.00070341 0.00000000 uPi_q = 0.00503938 -0.00000000 SH_q = 0.00609432 0.00000000
|
|
|
|
Start linear response calculation for the wannier # 8 spin = 1
|
|
|
|
iter # 1 total cpu time : 17.9 secs av.it.: 12.1
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.673E-06
|
|
|
|
iter # 2 total cpu time : 18.1 secs av.it.: 12.2
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.085E-06
|
|
|
|
iter # 3 total cpu time : 18.2 secs av.it.: 11.4
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.581E-11
|
|
|
|
iter # 4 total cpu time : 18.3 secs av.it.: 11.0
|
|
thresh= 9.788E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.994E-11
|
|
|
|
iter # 5 total cpu time : 18.4 secs av.it.: 11.6
|
|
thresh= 4.466E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.874E-11
|
|
|
|
iter # 6 total cpu time : 18.5 secs av.it.: 10.7
|
|
thresh= 4.329E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.358E-12
|
|
|
|
iter # 7 total cpu time : 18.6 secs av.it.: 10.9
|
|
thresh= 1.536E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.881E-13
|
|
|
|
iter # 8 total cpu time : 18.8 secs av.it.: 11.0
|
|
thresh= 4.337E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.640E-14
|
|
|
|
iter # 9 total cpu time : 18.9 secs av.it.: 11.2
|
|
thresh= 1.625E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.025E-15
|
|
|
|
iter # 10 total cpu time : 19.0 secs av.it.: 11.1
|
|
thresh= 3.201E-10 alpha_mix = 0.700 |ddv_scf|^2 = 1.372E-16
|
|
|
|
iter # 11 total cpu time : 19.1 secs av.it.: 11.2
|
|
thresh= 1.171E-10 alpha_mix = 0.700 |ddv_scf|^2 = 5.700E-17
|
|
|
|
iter # 12 total cpu time : 19.2 secs av.it.: 10.6
|
|
thresh= 7.550E-11 alpha_mix = 0.700 |ddv_scf|^2 = 6.125E-18
|
|
|
|
iter # 13 total cpu time : 19.3 secs av.it.: 11.4
|
|
thresh= 2.475E-11 alpha_mix = 0.700 |ddv_scf|^2 = 1.733E-18
|
|
|
|
iter # 14 total cpu time : 19.4 secs av.it.: 11.2
|
|
thresh= 1.317E-11 alpha_mix = 0.700 |ddv_scf|^2 = 1.173E-18
|
|
|
|
iter # 15 total cpu time : 19.5 secs av.it.: 10.8
|
|
thresh= 1.083E-11 alpha_mix = 0.700 |ddv_scf|^2 = 4.523E-19
|
|
|
|
iq = 2 iwann = 8 rPi_q = 0.00969089 0.00000000 uPi_q = 0.03050934 -0.00000000 SH_q = 0.01956452 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
|
|
|
|
|
|
Parallelization info
|
|
--------------------
|
|
sticks: dense smooth PW G-vecs: dense smooth PW
|
|
Min 73 73 27 821 821 186
|
|
Max 74 74 28 823 823 189
|
|
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= PBE
|
|
( 1 4 3 4 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/nicola/Scrivania/CODES/git/q-e-kcw/pseudo/Si_ONCV_PBE-1.0.upf
|
|
MD5 check sum: 2de5a83d12544a9ea852f39b88f19b1f
|
|
Pseudo is Norm-conserving, Zval = 4.0
|
|
Generated using ONCVPSP code by D. R. Hamann
|
|
Using radial grid of 602 points, 4 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 0
|
|
l(3) = 1
|
|
l(4) = 1
|
|
|
|
atomic species valence mass pseudopotential
|
|
Si 4.00 28.08500 Si( 1.00)
|
|
|
|
Starting magnetic structure
|
|
atomic species magnetization
|
|
Si 0.000
|
|
|
|
48 Sym. Ops., with 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 1.0000000 0.0000000), wk = 0.0000000
|
|
k( 5) = ( 0.5000000 0.5000000 0.5000000), wk = 0.1250000
|
|
k( 6) = ( 1.0000000 1.0000000 1.0000000), wk = 0.0000000
|
|
k( 7) = ( 0.0000000 1.0000000 0.0000000), 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) = ( 0.0000000 0.0000000 1.0000000), wk = 0.0000000
|
|
k( 11) = ( -1.0000000 0.0000000 0.0000000), wk = 0.1250000
|
|
k( 12) = ( -0.5000000 0.5000000 0.5000000), 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) = ( -0.5000000 0.5000000 0.5000000), 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 > 0.86 MB
|
|
|
|
Estimated total dynamical RAM > 3.45 MB
|
|
|
|
The potential is recalculated from file :
|
|
/home/nicola/Scrivania/CODES/git/q-e-kcw/tempdir/kcw/q3/Si.save/charge-density
|
|
|
|
Starting wfcs are 0 atomic + 7 random wfcs
|
|
|
|
Band Structure Calculation
|
|
Davidson diagonalization with overlap
|
|
|
|
ethr = 1.25E-10, avg # of iterations = 22.3
|
|
|
|
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):
|
|
|
|
-5.4905 6.5463 6.5463 6.5463 8.9866 8.9866 8.9866
|
|
|
|
k = 0.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.1401 -0.5116 5.3079 5.3079 8.0305 9.7641 9.7641
|
|
|
|
k =-0.5000 0.5000-0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.1401 -0.5116 5.3079 5.3079 8.0305 9.7641 9.7641
|
|
|
|
k = 0.0000 1.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.3252 -1.3252 3.6152 3.6152 7.1423 7.1423 16.6030
|
|
|
|
k = 0.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.1401 -0.5116 5.3079 5.3079 8.0305 9.7641 9.7641
|
|
|
|
k = 1.0000 1.0000 1.0000 ( 411 PWs) bands (ev):
|
|
|
|
-5.4905 6.5463 6.5463 6.5463 8.9866 8.9866 8.9866
|
|
|
|
k = 0.0000 1.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.3252 -1.3252 3.6152 3.6152 7.1423 7.1423 16.6030
|
|
|
|
k = 0.5000 1.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.1401 -0.5116 5.3079 5.3079 8.0305 9.7641 9.7641
|
|
|
|
k =-0.5000-0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.1401 -0.5116 5.3079 5.3079 8.0305 9.7641 9.7641
|
|
|
|
k = 0.0000 0.0000 1.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.3252 -1.3252 3.6152 3.6152 7.1423 7.1423 16.6030
|
|
|
|
k =-1.0000 0.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.3252 -1.3252 3.6152 3.6152 7.1423 7.1423 16.6030
|
|
|
|
k =-0.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.1401 -0.5116 5.3079 5.3079 8.0305 9.7641 9.7641
|
|
|
|
k = 0.0000 0.0000 1.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.3252 -1.3252 3.6152 3.6152 7.1423 7.1423 16.6030
|
|
|
|
k = 0.5000 0.5000 1.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.1401 -0.5116 5.3079 5.3079 8.0305 9.7641 9.7641
|
|
|
|
k =-0.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.1401 -0.5116 5.3079 5.3079 8.0305 9.7641 9.7641
|
|
|
|
k = 0.0000 1.0000 1.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.3252 -1.3252 3.6152 3.6152 7.1423 7.1423 16.6030
|
|
|
|
------ SPIN DOWN ----------
|
|
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 411 PWs) bands (ev):
|
|
|
|
-5.4905 6.5463 6.5463 6.5463 8.9866 8.9866 8.9866
|
|
|
|
k = 0.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.1401 -0.5116 5.3079 5.3079 8.0305 9.7641 9.7641
|
|
|
|
k =-0.5000 0.5000-0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.1401 -0.5116 5.3079 5.3079 8.0305 9.7641 9.7641
|
|
|
|
k = 0.0000 1.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.3252 -1.3252 3.6152 3.6152 7.1423 7.1423 16.6030
|
|
|
|
k = 0.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.1401 -0.5116 5.3079 5.3079 8.0305 9.7641 9.7641
|
|
|
|
k = 1.0000 1.0000 1.0000 ( 411 PWs) bands (ev):
|
|
|
|
-5.4905 6.5463 6.5463 6.5463 8.9866 8.9866 8.9866
|
|
|
|
k = 0.0000 1.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.3252 -1.3252 3.6152 3.6152 7.1423 7.1423 16.6030
|
|
|
|
k = 0.5000 1.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.1401 -0.5116 5.3079 5.3079 8.0305 9.7641 9.7641
|
|
|
|
k =-0.5000-0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.1401 -0.5116 5.3079 5.3079 8.0305 9.7641 9.7641
|
|
|
|
k = 0.0000 0.0000 1.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.3252 -1.3252 3.6152 3.6152 7.1423 7.1423 16.6030
|
|
|
|
k =-1.0000 0.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.3252 -1.3252 3.6152 3.6152 7.1423 7.1423 16.6030
|
|
|
|
k =-0.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.1401 -0.5116 5.3079 5.3079 8.0305 9.7641 9.7641
|
|
|
|
k = 0.0000 0.0000 1.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.3252 -1.3252 3.6152 3.6152 7.1423 7.1423 16.6030
|
|
|
|
k = 0.5000 0.5000 1.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.1401 -0.5116 5.3079 5.3079 8.0305 9.7641 9.7641
|
|
|
|
k =-0.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.1401 -0.5116 5.3079 5.3079 8.0305 9.7641 9.7641
|
|
|
|
k = 0.0000 1.0000 1.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.3252 -1.3252 3.6152 3.6152 7.1423 7.1423 16.6030
|
|
|
|
highest occupied, lowest unoccupied level (ev): 6.5463 7.1423
|
|
|
|
Writing all to output data dir /home/nicola/Scrivania/CODES/git/q-e-kcw/tempdir/kcw/q3/Si.save/
|
|
|
|
INFO: NSCF calculation DONE
|
|
|
|
INFO: kcw_q initialization DONE
|
|
|
|
weight = 3 0.12500000
|
|
|
|
Start linear response calculation for the wannier # 1 spin = 1
|
|
|
|
iter # 1 total cpu time : 20.4 secs av.it.: 11.8
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.442E-05
|
|
|
|
iter # 2 total cpu time : 20.5 secs av.it.: 12.4
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.029E-05
|
|
|
|
iter # 3 total cpu time : 20.6 secs av.it.: 12.0
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.337E-09
|
|
|
|
iter # 4 total cpu time : 20.7 secs av.it.: 10.5
|
|
thresh= 3.656E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.417E-10
|
|
|
|
iter # 5 total cpu time : 20.8 secs av.it.: 10.5
|
|
thresh= 1.191E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.034E-11
|
|
|
|
iter # 6 total cpu time : 21.0 secs av.it.: 11.0
|
|
thresh= 4.510E-08 alpha_mix = 0.700 |ddv_scf|^2 = 8.079E-13
|
|
|
|
iter # 7 total cpu time : 21.2 secs av.it.: 11.0
|
|
thresh= 8.988E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.003E-13
|
|
|
|
iter # 8 total cpu time : 21.3 secs av.it.: 11.0
|
|
thresh= 3.167E-09 alpha_mix = 0.700 |ddv_scf|^2 = 6.949E-15
|
|
|
|
iter # 9 total cpu time : 21.4 secs av.it.: 10.9
|
|
thresh= 8.336E-10 alpha_mix = 0.700 |ddv_scf|^2 = 3.167E-15
|
|
|
|
iter # 10 total cpu time : 21.5 secs av.it.: 10.9
|
|
thresh= 5.627E-10 alpha_mix = 0.700 |ddv_scf|^2 = 9.876E-16
|
|
|
|
iter # 11 total cpu time : 21.6 secs av.it.: 10.2
|
|
thresh= 3.143E-10 alpha_mix = 0.700 |ddv_scf|^2 = 1.765E-16
|
|
|
|
iter # 12 total cpu time : 21.7 secs av.it.: 10.1
|
|
thresh= 1.328E-10 alpha_mix = 0.700 |ddv_scf|^2 = 5.087E-17
|
|
|
|
iter # 13 total cpu time : 21.9 secs av.it.: 10.2
|
|
thresh= 7.132E-11 alpha_mix = 0.700 |ddv_scf|^2 = 3.688E-18
|
|
|
|
iter # 14 total cpu time : 21.9 secs av.it.: 10.6
|
|
thresh= 1.920E-11 alpha_mix = 0.700 |ddv_scf|^2 = 9.042E-19
|
|
|
|
iq = 3 iwann = 1 rPi_q = 0.00970479 -0.00000000 uPi_q = 0.05904519 0.00000000 SH_q = 0.03769501 0.00000000
|
|
|
|
Start linear response calculation for the wannier # 2 spin = 1
|
|
|
|
iter # 1 total cpu time : 22.1 secs av.it.: 12.0
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.695E-06
|
|
|
|
iter # 2 total cpu time : 22.2 secs av.it.: 12.0
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.703E-06
|
|
|
|
iter # 3 total cpu time : 22.3 secs av.it.: 11.6
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.141E-10
|
|
|
|
iter # 4 total cpu time : 22.4 secs av.it.: 10.0
|
|
thresh= 2.672E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.982E-11
|
|
|
|
iter # 5 total cpu time : 22.5 secs av.it.: 10.5
|
|
thresh= 5.460E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.165E-12
|
|
|
|
iter # 6 total cpu time : 22.6 secs av.it.: 11.2
|
|
thresh= 2.041E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.294E-13
|
|
|
|
iter # 7 total cpu time : 22.8 secs av.it.: 11.1
|
|
thresh= 4.789E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.674E-14
|
|
|
|
iter # 8 total cpu time : 22.9 secs av.it.: 11.5
|
|
thresh= 1.294E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.518E-14
|
|
|
|
iter # 9 total cpu time : 23.0 secs av.it.: 10.6
|
|
thresh= 1.232E-09 alpha_mix = 0.700 |ddv_scf|^2 = 4.432E-15
|
|
|
|
iter # 10 total cpu time : 23.2 secs av.it.: 10.8
|
|
thresh= 6.658E-10 alpha_mix = 0.700 |ddv_scf|^2 = 1.410E-16
|
|
|
|
iter # 11 total cpu time : 23.3 secs av.it.: 11.0
|
|
thresh= 1.188E-10 alpha_mix = 0.700 |ddv_scf|^2 = 2.743E-17
|
|
|
|
iter # 12 total cpu time : 23.4 secs av.it.: 11.4
|
|
thresh= 5.237E-11 alpha_mix = 0.700 |ddv_scf|^2 = 3.953E-18
|
|
|
|
iter # 13 total cpu time : 23.5 secs av.it.: 10.9
|
|
thresh= 1.988E-11 alpha_mix = 0.700 |ddv_scf|^2 = 1.332E-18
|
|
|
|
iter # 14 total cpu time : 23.7 secs av.it.: 11.2
|
|
thresh= 1.154E-11 alpha_mix = 0.700 |ddv_scf|^2 = 3.088E-19
|
|
|
|
iq = 3 iwann = 2 rPi_q = 0.02399307 0.00000000 uPi_q = 0.06425904 -0.00000000 SH_q = 0.04055506 -0.00000000
|
|
|
|
Start linear response calculation for the wannier # 3 spin = 1
|
|
|
|
iter # 1 total cpu time : 23.9 secs av.it.: 12.0
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.695E-06
|
|
|
|
iter # 2 total cpu time : 24.0 secs av.it.: 12.0
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.703E-06
|
|
|
|
iter # 3 total cpu time : 24.1 secs av.it.: 11.5
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.141E-10
|
|
|
|
iter # 4 total cpu time : 24.2 secs av.it.: 9.9
|
|
thresh= 2.672E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.982E-11
|
|
|
|
iter # 5 total cpu time : 24.2 secs av.it.: 10.4
|
|
thresh= 5.460E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.165E-12
|
|
|
|
iter # 6 total cpu time : 24.4 secs av.it.: 11.2
|
|
thresh= 2.041E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.293E-13
|
|
|
|
iter # 7 total cpu time : 24.5 secs av.it.: 10.9
|
|
thresh= 4.789E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.608E-14
|
|
|
|
iter # 8 total cpu time : 24.7 secs av.it.: 11.4
|
|
thresh= 1.268E-09 alpha_mix = 0.700 |ddv_scf|^2 = 6.438E-15
|
|
|
|
iter # 9 total cpu time : 24.8 secs av.it.: 10.6
|
|
thresh= 8.024E-10 alpha_mix = 0.700 |ddv_scf|^2 = 6.109E-15
|
|
|
|
iter # 10 total cpu time : 24.9 secs av.it.: 10.6
|
|
thresh= 7.816E-10 alpha_mix = 0.700 |ddv_scf|^2 = 1.066E-16
|
|
|
|
iter # 11 total cpu time : 25.1 secs av.it.: 11.0
|
|
thresh= 1.032E-10 alpha_mix = 0.700 |ddv_scf|^2 = 1.913E-17
|
|
|
|
iter # 12 total cpu time : 25.2 secs av.it.: 11.3
|
|
thresh= 4.374E-11 alpha_mix = 0.700 |ddv_scf|^2 = 2.200E-18
|
|
|
|
iter # 13 total cpu time : 25.3 secs av.it.: 11.2
|
|
thresh= 1.483E-11 alpha_mix = 0.700 |ddv_scf|^2 = 8.063E-19
|
|
|
|
iq = 3 iwann = 3 rPi_q = 0.02399305 0.00000000 uPi_q = 0.06425904 0.00000000 SH_q = 0.04055506 0.00000000
|
|
|
|
Start linear response calculation for the wannier # 4 spin = 1
|
|
|
|
iter # 1 total cpu time : 25.4 secs av.it.: 12.0
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.695E-06
|
|
|
|
iter # 2 total cpu time : 25.6 secs av.it.: 12.0
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.703E-06
|
|
|
|
iter # 3 total cpu time : 25.7 secs av.it.: 11.7
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.141E-10
|
|
|
|
iter # 4 total cpu time : 25.8 secs av.it.: 9.9
|
|
thresh= 2.672E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.982E-11
|
|
|
|
iter # 5 total cpu time : 26.0 secs av.it.: 10.5
|
|
thresh= 5.460E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.165E-12
|
|
|
|
iter # 6 total cpu time : 26.1 secs av.it.: 11.2
|
|
thresh= 2.041E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.294E-13
|
|
|
|
iter # 7 total cpu time : 26.2 secs av.it.: 11.1
|
|
thresh= 4.790E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.713E-14
|
|
|
|
iter # 8 total cpu time : 26.3 secs av.it.: 11.5
|
|
thresh= 1.309E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.978E-14
|
|
|
|
iter # 9 total cpu time : 26.5 secs av.it.: 10.5
|
|
thresh= 1.406E-09 alpha_mix = 0.700 |ddv_scf|^2 = 3.848E-15
|
|
|
|
iter # 10 total cpu time : 26.6 secs av.it.: 10.8
|
|
thresh= 6.203E-10 alpha_mix = 0.700 |ddv_scf|^2 = 1.541E-16
|
|
|
|
iter # 11 total cpu time : 26.7 secs av.it.: 10.8
|
|
thresh= 1.241E-10 alpha_mix = 0.700 |ddv_scf|^2 = 2.935E-17
|
|
|
|
iter # 12 total cpu time : 26.9 secs av.it.: 11.4
|
|
thresh= 5.417E-11 alpha_mix = 0.700 |ddv_scf|^2 = 4.608E-18
|
|
|
|
iter # 13 total cpu time : 27.0 secs av.it.: 10.9
|
|
thresh= 2.147E-11 alpha_mix = 0.700 |ddv_scf|^2 = 1.426E-18
|
|
|
|
iter # 14 total cpu time : 27.1 secs av.it.: 11.2
|
|
thresh= 1.194E-11 alpha_mix = 0.700 |ddv_scf|^2 = 3.546E-19
|
|
|
|
iq = 3 iwann = 4 rPi_q = 0.02399307 0.00000000 uPi_q = 0.06425904 0.00000000 SH_q = 0.04055506 -0.00000000
|
|
|
|
Start linear response calculation for the wannier # 5 spin = 1
|
|
|
|
iter # 1 total cpu time : 27.2 secs av.it.: 11.2
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.788E-07
|
|
|
|
iter # 2 total cpu time : 27.3 secs av.it.: 11.4
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.225E-06
|
|
|
|
iter # 3 total cpu time : 27.5 secs av.it.: 10.9
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.017E-09
|
|
|
|
iter # 4 total cpu time : 27.6 secs av.it.: 10.2
|
|
thresh= 4.492E-07 alpha_mix = 0.700 |ddv_scf|^2 = 7.865E-11
|
|
|
|
iter # 5 total cpu time : 27.7 secs av.it.: 10.9
|
|
thresh= 8.868E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.767E-11
|
|
|
|
iter # 6 total cpu time : 27.8 secs av.it.: 10.9
|
|
thresh= 4.203E-08 alpha_mix = 0.700 |ddv_scf|^2 = 5.560E-13
|
|
|
|
iter # 7 total cpu time : 28.0 secs av.it.: 11.6
|
|
thresh= 7.457E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.549E-14
|
|
|
|
iter # 8 total cpu time : 28.1 secs av.it.: 11.4
|
|
thresh= 1.597E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.280E-14
|
|
|
|
iter # 9 total cpu time : 28.2 secs av.it.: 10.9
|
|
thresh= 1.131E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.031E-15
|
|
|
|
iter # 10 total cpu time : 28.3 secs av.it.: 11.1
|
|
thresh= 4.507E-10 alpha_mix = 0.700 |ddv_scf|^2 = 1.549E-15
|
|
|
|
iter # 11 total cpu time : 28.5 secs av.it.: 10.4
|
|
thresh= 3.936E-10 alpha_mix = 0.700 |ddv_scf|^2 = 6.487E-17
|
|
|
|
iter # 12 total cpu time : 28.6 secs av.it.: 11.4
|
|
thresh= 8.054E-11 alpha_mix = 0.700 |ddv_scf|^2 = 5.190E-18
|
|
|
|
iter # 13 total cpu time : 28.8 secs av.it.: 10.8
|
|
thresh= 2.278E-11 alpha_mix = 0.700 |ddv_scf|^2 = 1.029E-18
|
|
|
|
iter # 14 total cpu time : 28.9 secs av.it.: 11.3
|
|
thresh= 1.014E-11 alpha_mix = 0.700 |ddv_scf|^2 = 9.853E-19
|
|
|
|
iq = 3 iwann = 5 rPi_q = -0.00070341 0.00000001 uPi_q = 0.00503938 -0.00000000 SH_q = 0.00609432 0.00000000
|
|
|
|
Start linear response calculation for the wannier # 6 spin = 1
|
|
|
|
iter # 1 total cpu time : 29.0 secs av.it.: 12.2
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.673E-06
|
|
|
|
iter # 2 total cpu time : 29.1 secs av.it.: 12.2
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.085E-06
|
|
|
|
iter # 3 total cpu time : 29.2 secs av.it.: 11.4
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.580E-11
|
|
|
|
iter # 4 total cpu time : 29.4 secs av.it.: 11.1
|
|
thresh= 9.788E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.992E-11
|
|
|
|
iter # 5 total cpu time : 29.5 secs av.it.: 11.6
|
|
thresh= 4.464E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.851E-11
|
|
|
|
iter # 6 total cpu time : 29.6 secs av.it.: 10.8
|
|
thresh= 4.303E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.374E-12
|
|
|
|
iter # 7 total cpu time : 29.7 secs av.it.: 10.9
|
|
thresh= 1.541E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.882E-13
|
|
|
|
iter # 8 total cpu time : 29.9 secs av.it.: 11.1
|
|
thresh= 4.338E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.640E-14
|
|
|
|
iter # 9 total cpu time : 30.0 secs av.it.: 11.1
|
|
thresh= 1.625E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.025E-15
|
|
|
|
iter # 10 total cpu time : 30.1 secs av.it.: 11.2
|
|
thresh= 3.201E-10 alpha_mix = 0.700 |ddv_scf|^2 = 1.371E-16
|
|
|
|
iter # 11 total cpu time : 30.3 secs av.it.: 11.1
|
|
thresh= 1.171E-10 alpha_mix = 0.700 |ddv_scf|^2 = 5.707E-17
|
|
|
|
iter # 12 total cpu time : 30.4 secs av.it.: 10.9
|
|
thresh= 7.555E-11 alpha_mix = 0.700 |ddv_scf|^2 = 6.289E-18
|
|
|
|
iter # 13 total cpu time : 30.5 secs av.it.: 11.5
|
|
thresh= 2.508E-11 alpha_mix = 0.700 |ddv_scf|^2 = 3.198E-18
|
|
|
|
iter # 14 total cpu time : 30.7 secs av.it.: 11.2
|
|
thresh= 1.788E-11 alpha_mix = 0.700 |ddv_scf|^2 = 2.623E-18
|
|
|
|
iter # 15 total cpu time : 30.8 secs av.it.: 10.8
|
|
thresh= 1.620E-11 alpha_mix = 0.700 |ddv_scf|^2 = 2.139E-19
|
|
|
|
iq = 3 iwann = 6 rPi_q = 0.00969089 0.00000000 uPi_q = 0.03050933 -0.00000000 SH_q = 0.01956451 0.00000000
|
|
|
|
Start linear response calculation for the wannier # 7 spin = 1
|
|
|
|
iter # 1 total cpu time : 30.9 secs av.it.: 12.2
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.673E-06
|
|
|
|
iter # 2 total cpu time : 31.1 secs av.it.: 12.2
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.085E-06
|
|
|
|
iter # 3 total cpu time : 31.2 secs av.it.: 11.4
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.580E-11
|
|
|
|
iter # 4 total cpu time : 31.3 secs av.it.: 11.1
|
|
thresh= 9.788E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.991E-11
|
|
|
|
iter # 5 total cpu time : 31.5 secs av.it.: 11.6
|
|
thresh= 4.463E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.841E-11
|
|
|
|
iter # 6 total cpu time : 31.6 secs av.it.: 10.7
|
|
thresh= 4.290E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.381E-12
|
|
|
|
iter # 7 total cpu time : 31.8 secs av.it.: 11.0
|
|
thresh= 1.543E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.882E-13
|
|
|
|
iter # 8 total cpu time : 31.9 secs av.it.: 11.1
|
|
thresh= 4.338E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.640E-14
|
|
|
|
iter # 9 total cpu time : 32.0 secs av.it.: 11.2
|
|
thresh= 1.625E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.024E-15
|
|
|
|
iter # 10 total cpu time : 32.0 secs av.it.: 11.1
|
|
thresh= 3.200E-10 alpha_mix = 0.700 |ddv_scf|^2 = 1.371E-16
|
|
|
|
iter # 11 total cpu time : 32.1 secs av.it.: 11.2
|
|
thresh= 1.171E-10 alpha_mix = 0.700 |ddv_scf|^2 = 5.713E-17
|
|
|
|
iter # 12 total cpu time : 32.2 secs av.it.: 11.1
|
|
thresh= 7.559E-11 alpha_mix = 0.700 |ddv_scf|^2 = 6.432E-18
|
|
|
|
iter # 13 total cpu time : 32.4 secs av.it.: 11.6
|
|
thresh= 2.536E-11 alpha_mix = 0.700 |ddv_scf|^2 = 4.326E-18
|
|
|
|
iter # 14 total cpu time : 32.5 secs av.it.: 11.1
|
|
thresh= 2.080E-11 alpha_mix = 0.700 |ddv_scf|^2 = 2.426E-18
|
|
|
|
iter # 15 total cpu time : 32.7 secs av.it.: 11.1
|
|
thresh= 1.557E-11 alpha_mix = 0.700 |ddv_scf|^2 = 1.966E-19
|
|
|
|
iq = 3 iwann = 7 rPi_q = 0.00969090 0.00000000 uPi_q = 0.03050937 -0.00000000 SH_q = 0.01956453 -0.00000000
|
|
|
|
Start linear response calculation for the wannier # 8 spin = 1
|
|
|
|
iter # 1 total cpu time : 32.8 secs av.it.: 12.2
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.673E-06
|
|
|
|
iter # 2 total cpu time : 32.9 secs av.it.: 12.2
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.085E-06
|
|
|
|
iter # 3 total cpu time : 33.1 secs av.it.: 11.4
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.580E-11
|
|
|
|
iter # 4 total cpu time : 33.2 secs av.it.: 11.1
|
|
thresh= 9.788E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.995E-11
|
|
|
|
iter # 5 total cpu time : 33.4 secs av.it.: 11.6
|
|
thresh= 4.466E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.883E-11
|
|
|
|
iter # 6 total cpu time : 33.5 secs av.it.: 10.7
|
|
thresh= 4.339E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.352E-12
|
|
|
|
iter # 7 total cpu time : 33.6 secs av.it.: 10.9
|
|
thresh= 1.533E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.880E-13
|
|
|
|
iter # 8 total cpu time : 33.7 secs av.it.: 11.1
|
|
thresh= 4.336E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.640E-14
|
|
|
|
iter # 9 total cpu time : 33.9 secs av.it.: 11.1
|
|
thresh= 1.625E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.025E-15
|
|
|
|
iter # 10 total cpu time : 34.0 secs av.it.: 11.1
|
|
thresh= 3.201E-10 alpha_mix = 0.700 |ddv_scf|^2 = 1.372E-16
|
|
|
|
iter # 11 total cpu time : 34.1 secs av.it.: 11.1
|
|
thresh= 1.171E-10 alpha_mix = 0.700 |ddv_scf|^2 = 5.702E-17
|
|
|
|
iter # 12 total cpu time : 34.2 secs av.it.: 10.9
|
|
thresh= 7.551E-11 alpha_mix = 0.700 |ddv_scf|^2 = 6.191E-18
|
|
|
|
iter # 13 total cpu time : 34.3 secs av.it.: 11.5
|
|
thresh= 2.488E-11 alpha_mix = 0.700 |ddv_scf|^2 = 2.332E-18
|
|
|
|
iter # 14 total cpu time : 34.4 secs av.it.: 11.2
|
|
thresh= 1.527E-11 alpha_mix = 0.700 |ddv_scf|^2 = 2.401E-18
|
|
|
|
iter # 15 total cpu time : 34.6 secs av.it.: 10.8
|
|
thresh= 1.550E-11 alpha_mix = 0.700 |ddv_scf|^2 = 2.587E-19
|
|
|
|
iq = 3 iwann = 8 rPi_q = 0.00969089 0.00000000 uPi_q = 0.03050935 -0.00000000 SH_q = 0.01956452 0.00000000
|
|
|
|
|
|
==============================================================================
|
|
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
|
|
|
|
|
|
Parallelization info
|
|
--------------------
|
|
sticks: dense smooth PW G-vecs: dense smooth PW
|
|
Min 73 73 30 821 821 216
|
|
Max 74 74 31 823 823 218
|
|
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= PBE
|
|
( 1 4 3 4 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/nicola/Scrivania/CODES/git/q-e-kcw/pseudo/Si_ONCV_PBE-1.0.upf
|
|
MD5 check sum: 2de5a83d12544a9ea852f39b88f19b1f
|
|
Pseudo is Norm-conserving, Zval = 4.0
|
|
Generated using ONCVPSP code by D. R. Hamann
|
|
Using radial grid of 602 points, 4 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 0
|
|
l(3) = 1
|
|
l(4) = 1
|
|
|
|
atomic species valence mass pseudopotential
|
|
Si 4.00 28.08500 Si( 1.00)
|
|
|
|
Starting magnetic structure
|
|
atomic species magnetization
|
|
Si 0.000
|
|
|
|
48 Sym. Ops., with 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 1.5000000 -0.5000000), wk = 0.0000000
|
|
k( 5) = ( 0.5000000 0.5000000 0.5000000), wk = 0.1250000
|
|
k( 6) = ( 0.5000000 1.5000000 0.5000000), wk = 0.0000000
|
|
k( 7) = ( 0.0000000 1.0000000 0.0000000), wk = 0.1250000
|
|
k( 8) = ( 0.0000000 2.0000000 0.0000000), 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) = ( -1.0000000 0.0000000 0.0000000), 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) = ( 0.0000000 1.0000000 1.0000000), wk = 0.0000000
|
|
k( 15) = ( -0.5000000 0.5000000 0.5000000), wk = 0.1250000
|
|
k( 16) = ( -0.5000000 1.5000000 0.5000000), wk = 0.0000000
|
|
|
|
Dense grid: 3287 G-vectors FFT dimensions: ( 24, 24, 24)
|
|
|
|
Estimated max dynamical RAM per process > 0.86 MB
|
|
|
|
Estimated total dynamical RAM > 3.45 MB
|
|
|
|
The potential is recalculated from file :
|
|
/home/nicola/Scrivania/CODES/git/q-e-kcw/tempdir/kcw/q4/Si.save/charge-density
|
|
|
|
Starting wfcs are 0 atomic + 7 random wfcs
|
|
|
|
Band Structure Calculation
|
|
Davidson diagonalization with overlap
|
|
|
|
ethr = 1.25E-10, avg # of iterations = 22.2
|
|
|
|
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):
|
|
|
|
-5.4905 6.5463 6.5463 6.5463 8.9866 8.9866 8.9866
|
|
|
|
k = 0.0000 1.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.3252 -1.3252 3.6152 3.6152 7.1423 7.1423 16.6030
|
|
|
|
k =-0.5000 0.5000-0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.1401 -0.5116 5.3079 5.3079 8.0305 9.7641 9.7641
|
|
|
|
k =-0.5000 1.5000-0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.1401 -0.5116 5.3079 5.3079 8.0305 9.7641 9.7641
|
|
|
|
k = 0.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.1401 -0.5116 5.3079 5.3079 8.0305 9.7641 9.7641
|
|
|
|
k = 0.5000 1.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.1401 -0.5116 5.3079 5.3079 8.0305 9.7641 9.7641
|
|
|
|
k = 0.0000 1.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.3252 -1.3252 3.6152 3.6152 7.1423 7.1423 16.6030
|
|
|
|
k = 0.0000 2.0000 0.0000 ( 411 PWs) bands (ev):
|
|
|
|
-5.4905 6.5463 6.5463 6.5463 8.9866 8.9866 8.9866
|
|
|
|
k =-0.5000-0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.1401 -0.5116 5.3079 5.3079 8.0305 9.7641 9.7641
|
|
|
|
k =-0.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.1401 -0.5116 5.3079 5.3079 8.0305 9.7641 9.7641
|
|
|
|
k =-1.0000 0.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.3252 -1.3252 3.6152 3.6152 7.1423 7.1423 16.6030
|
|
|
|
k =-1.0000 1.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.3252 -1.3252 3.6152 3.6152 7.1423 7.1423 16.6030
|
|
|
|
k = 0.0000 0.0000 1.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.3252 -1.3252 3.6152 3.6152 7.1423 7.1423 16.6030
|
|
|
|
k = 0.0000 1.0000 1.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.3252 -1.3252 3.6152 3.6152 7.1423 7.1423 16.6030
|
|
|
|
k =-0.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.1401 -0.5116 5.3079 5.3079 8.0305 9.7641 9.7641
|
|
|
|
k =-0.5000 1.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.1401 -0.5116 5.3079 5.3079 8.0305 9.7641 9.7641
|
|
|
|
------ SPIN DOWN ----------
|
|
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 411 PWs) bands (ev):
|
|
|
|
-5.4905 6.5463 6.5463 6.5463 8.9866 8.9866 8.9866
|
|
|
|
k = 0.0000 1.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.3252 -1.3252 3.6152 3.6152 7.1423 7.1423 16.6030
|
|
|
|
k =-0.5000 0.5000-0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.1401 -0.5116 5.3079 5.3079 8.0305 9.7641 9.7641
|
|
|
|
k =-0.5000 1.5000-0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.1401 -0.5116 5.3079 5.3079 8.0305 9.7641 9.7641
|
|
|
|
k = 0.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.1401 -0.5116 5.3079 5.3079 8.0305 9.7641 9.7641
|
|
|
|
k = 0.5000 1.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.1401 -0.5116 5.3079 5.3079 8.0305 9.7641 9.7641
|
|
|
|
k = 0.0000 1.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.3252 -1.3252 3.6152 3.6152 7.1423 7.1423 16.6030
|
|
|
|
k = 0.0000 2.0000 0.0000 ( 411 PWs) bands (ev):
|
|
|
|
-5.4905 6.5463 6.5463 6.5463 8.9866 8.9866 8.9866
|
|
|
|
k =-0.5000-0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.1401 -0.5116 5.3079 5.3079 8.0305 9.7641 9.7641
|
|
|
|
k =-0.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.1401 -0.5116 5.3079 5.3079 8.0305 9.7641 9.7641
|
|
|
|
k =-1.0000 0.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.3252 -1.3252 3.6152 3.6152 7.1423 7.1423 16.6030
|
|
|
|
k =-1.0000 1.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.3252 -1.3252 3.6152 3.6152 7.1423 7.1423 16.6030
|
|
|
|
k = 0.0000 0.0000 1.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.3252 -1.3252 3.6152 3.6152 7.1423 7.1423 16.6030
|
|
|
|
k = 0.0000 1.0000 1.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.3252 -1.3252 3.6152 3.6152 7.1423 7.1423 16.6030
|
|
|
|
k =-0.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.1401 -0.5116 5.3079 5.3079 8.0305 9.7641 9.7641
|
|
|
|
k =-0.5000 1.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.1401 -0.5116 5.3079 5.3079 8.0305 9.7641 9.7641
|
|
|
|
highest occupied, lowest unoccupied level (ev): 6.5463 7.1423
|
|
|
|
Writing all to output data dir /home/nicola/Scrivania/CODES/git/q-e-kcw/tempdir/kcw/q4/Si.save/
|
|
|
|
INFO: NSCF calculation DONE
|
|
|
|
INFO: kcw_q initialization DONE
|
|
|
|
weight = 4 0.12500000
|
|
|
|
Start linear response calculation for the wannier # 1 spin = 1
|
|
|
|
iter # 1 total cpu time : 35.5 secs av.it.: 11.7
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.249E-06
|
|
|
|
iter # 2 total cpu time : 35.7 secs av.it.: 11.9
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.836E-06
|
|
|
|
iter # 3 total cpu time : 35.8 secs av.it.: 11.9
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.043E-08
|
|
|
|
iter # 4 total cpu time : 36.0 secs av.it.: 9.9
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.122E-10
|
|
|
|
iter # 5 total cpu time : 36.1 secs av.it.: 10.1
|
|
thresh= 1.059E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.279E-11
|
|
|
|
iter # 6 total cpu time : 36.2 secs av.it.: 10.2
|
|
thresh= 5.726E-08 alpha_mix = 0.700 |ddv_scf|^2 = 8.943E-12
|
|
|
|
iter # 7 total cpu time : 36.3 secs av.it.: 10.8
|
|
thresh= 2.990E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.018E-12
|
|
|
|
iter # 8 total cpu time : 36.5 secs av.it.: 10.9
|
|
thresh= 1.009E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.666E-13
|
|
|
|
iter # 9 total cpu time : 36.6 secs av.it.: 11.3
|
|
thresh= 6.055E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.916E-13
|
|
|
|
iter # 10 total cpu time : 36.7 secs av.it.: 10.5
|
|
thresh= 5.400E-09 alpha_mix = 0.700 |ddv_scf|^2 = 3.100E-14
|
|
|
|
iter # 11 total cpu time : 36.9 secs av.it.: 11.2
|
|
thresh= 1.761E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.478E-15
|
|
|
|
iter # 12 total cpu time : 37.0 secs av.it.: 11.1
|
|
thresh= 3.845E-10 alpha_mix = 0.700 |ddv_scf|^2 = 4.253E-16
|
|
|
|
iter # 13 total cpu time : 37.1 secs av.it.: 11.2
|
|
thresh= 2.062E-10 alpha_mix = 0.700 |ddv_scf|^2 = 4.082E-17
|
|
|
|
iter # 14 total cpu time : 37.2 secs av.it.: 11.2
|
|
thresh= 6.389E-11 alpha_mix = 0.700 |ddv_scf|^2 = 1.566E-17
|
|
|
|
iter # 15 total cpu time : 37.4 secs av.it.: 11.0
|
|
thresh= 3.957E-11 alpha_mix = 0.700 |ddv_scf|^2 = 3.045E-18
|
|
|
|
iter # 16 total cpu time : 37.5 secs av.it.: 11.1
|
|
thresh= 1.745E-11 alpha_mix = 0.700 |ddv_scf|^2 = 1.046E-18
|
|
|
|
iter # 17 total cpu time : 37.7 secs av.it.: 10.8
|
|
thresh= 1.023E-11 alpha_mix = 0.700 |ddv_scf|^2 = 3.252E-19
|
|
|
|
iq = 4 iwann = 1 rPi_q = 0.01360223 -0.00000000 uPi_q = 0.05039113 -0.00000000 SH_q = 0.03348628 -0.00000000
|
|
|
|
Start linear response calculation for the wannier # 2 spin = 1
|
|
|
|
iter # 1 total cpu time : 37.8 secs av.it.: 11.8
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.249E-06
|
|
|
|
iter # 2 total cpu time : 38.0 secs av.it.: 11.9
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.836E-06
|
|
|
|
iter # 3 total cpu time : 38.1 secs av.it.: 11.9
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.043E-08
|
|
|
|
iter # 4 total cpu time : 38.2 secs av.it.: 9.9
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.122E-10
|
|
|
|
iter # 5 total cpu time : 38.3 secs av.it.: 10.1
|
|
thresh= 1.059E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.279E-11
|
|
|
|
iter # 6 total cpu time : 38.5 secs av.it.: 10.1
|
|
thresh= 5.726E-08 alpha_mix = 0.700 |ddv_scf|^2 = 8.944E-12
|
|
|
|
iter # 7 total cpu time : 38.6 secs av.it.: 10.8
|
|
thresh= 2.991E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.018E-12
|
|
|
|
iter # 8 total cpu time : 38.7 secs av.it.: 10.8
|
|
thresh= 1.009E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.666E-13
|
|
|
|
iter # 9 total cpu time : 38.9 secs av.it.: 11.2
|
|
thresh= 6.054E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.915E-13
|
|
|
|
iter # 10 total cpu time : 39.0 secs av.it.: 10.4
|
|
thresh= 5.399E-09 alpha_mix = 0.700 |ddv_scf|^2 = 3.100E-14
|
|
|
|
iter # 11 total cpu time : 39.1 secs av.it.: 11.2
|
|
thresh= 1.761E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.476E-15
|
|
|
|
iter # 12 total cpu time : 39.2 secs av.it.: 11.1
|
|
thresh= 3.841E-10 alpha_mix = 0.700 |ddv_scf|^2 = 4.213E-16
|
|
|
|
iter # 13 total cpu time : 39.3 secs av.it.: 11.2
|
|
thresh= 2.053E-10 alpha_mix = 0.700 |ddv_scf|^2 = 3.783E-17
|
|
|
|
iter # 14 total cpu time : 39.4 secs av.it.: 11.2
|
|
thresh= 6.150E-11 alpha_mix = 0.700 |ddv_scf|^2 = 8.387E-18
|
|
|
|
iter # 15 total cpu time : 39.6 secs av.it.: 11.1
|
|
thresh= 2.896E-11 alpha_mix = 0.700 |ddv_scf|^2 = 2.817E-18
|
|
|
|
iter # 16 total cpu time : 39.7 secs av.it.: 11.1
|
|
thresh= 1.678E-11 alpha_mix = 0.700 |ddv_scf|^2 = 8.899E-19
|
|
|
|
iq = 4 iwann = 2 rPi_q = 0.01360226 0.00000000 uPi_q = 0.05039113 0.00000000 SH_q = 0.03348628 0.00000000
|
|
|
|
Start linear response calculation for the wannier # 3 spin = 1
|
|
|
|
iter # 1 total cpu time : 39.9 secs av.it.: 11.8
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.249E-06
|
|
|
|
iter # 2 total cpu time : 40.0 secs av.it.: 12.0
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.836E-06
|
|
|
|
iter # 3 total cpu time : 40.2 secs av.it.: 11.8
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.043E-08
|
|
|
|
iter # 4 total cpu time : 40.3 secs av.it.: 9.8
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.122E-10
|
|
|
|
iter # 5 total cpu time : 40.4 secs av.it.: 10.1
|
|
thresh= 1.059E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.279E-11
|
|
|
|
iter # 6 total cpu time : 40.5 secs av.it.: 10.1
|
|
thresh= 5.727E-08 alpha_mix = 0.700 |ddv_scf|^2 = 8.944E-12
|
|
|
|
iter # 7 total cpu time : 40.7 secs av.it.: 10.8
|
|
thresh= 2.991E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.018E-12
|
|
|
|
iter # 8 total cpu time : 40.8 secs av.it.: 10.8
|
|
thresh= 1.009E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.666E-13
|
|
|
|
iter # 9 total cpu time : 40.9 secs av.it.: 11.1
|
|
thresh= 6.055E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.916E-13
|
|
|
|
iter # 10 total cpu time : 41.1 secs av.it.: 10.3
|
|
thresh= 5.400E-09 alpha_mix = 0.700 |ddv_scf|^2 = 3.100E-14
|
|
|
|
iter # 11 total cpu time : 41.2 secs av.it.: 11.2
|
|
thresh= 1.761E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.476E-15
|
|
|
|
iter # 12 total cpu time : 41.3 secs av.it.: 11.1
|
|
thresh= 3.841E-10 alpha_mix = 0.700 |ddv_scf|^2 = 4.211E-16
|
|
|
|
iter # 13 total cpu time : 41.5 secs av.it.: 11.2
|
|
thresh= 2.052E-10 alpha_mix = 0.700 |ddv_scf|^2 = 3.765E-17
|
|
|
|
iter # 14 total cpu time : 41.6 secs av.it.: 11.2
|
|
thresh= 6.136E-11 alpha_mix = 0.700 |ddv_scf|^2 = 7.878E-18
|
|
|
|
iter # 15 total cpu time : 41.8 secs av.it.: 11.1
|
|
thresh= 2.807E-11 alpha_mix = 0.700 |ddv_scf|^2 = 2.723E-18
|
|
|
|
iter # 16 total cpu time : 41.9 secs av.it.: 11.1
|
|
thresh= 1.650E-11 alpha_mix = 0.700 |ddv_scf|^2 = 8.778E-19
|
|
|
|
iq = 4 iwann = 3 rPi_q = 0.01360226 0.00000000 uPi_q = 0.05039113 -0.00000000 SH_q = 0.03348628 -0.00000000
|
|
|
|
Start linear response calculation for the wannier # 4 spin = 1
|
|
|
|
iter # 1 total cpu time : 42.0 secs av.it.: 11.8
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.249E-06
|
|
|
|
iter # 2 total cpu time : 42.1 secs av.it.: 12.0
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.836E-06
|
|
|
|
iter # 3 total cpu time : 42.2 secs av.it.: 11.8
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.043E-08
|
|
|
|
iter # 4 total cpu time : 42.3 secs av.it.: 9.9
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.122E-10
|
|
|
|
iter # 5 total cpu time : 42.4 secs av.it.: 10.1
|
|
thresh= 1.059E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.279E-11
|
|
|
|
iter # 6 total cpu time : 42.6 secs av.it.: 10.2
|
|
thresh= 5.727E-08 alpha_mix = 0.700 |ddv_scf|^2 = 8.944E-12
|
|
|
|
iter # 7 total cpu time : 42.7 secs av.it.: 10.8
|
|
thresh= 2.991E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.018E-12
|
|
|
|
iter # 8 total cpu time : 42.9 secs av.it.: 10.9
|
|
thresh= 1.009E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.666E-13
|
|
|
|
iter # 9 total cpu time : 43.0 secs av.it.: 11.2
|
|
thresh= 6.055E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.915E-13
|
|
|
|
iter # 10 total cpu time : 43.2 secs av.it.: 10.6
|
|
thresh= 5.399E-09 alpha_mix = 0.700 |ddv_scf|^2 = 3.100E-14
|
|
|
|
iter # 11 total cpu time : 43.3 secs av.it.: 11.1
|
|
thresh= 1.761E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.476E-15
|
|
|
|
iter # 12 total cpu time : 43.4 secs av.it.: 11.1
|
|
thresh= 3.842E-10 alpha_mix = 0.700 |ddv_scf|^2 = 4.220E-16
|
|
|
|
iter # 13 total cpu time : 43.6 secs av.it.: 11.2
|
|
thresh= 2.054E-10 alpha_mix = 0.700 |ddv_scf|^2 = 3.842E-17
|
|
|
|
iter # 14 total cpu time : 43.7 secs av.it.: 11.2
|
|
thresh= 6.198E-11 alpha_mix = 0.700 |ddv_scf|^2 = 9.932E-18
|
|
|
|
iter # 15 total cpu time : 43.9 secs av.it.: 11.1
|
|
thresh= 3.151E-11 alpha_mix = 0.700 |ddv_scf|^2 = 2.984E-18
|
|
|
|
iter # 16 total cpu time : 44.0 secs av.it.: 11.1
|
|
thresh= 1.728E-11 alpha_mix = 0.700 |ddv_scf|^2 = 9.242E-19
|
|
|
|
iq = 4 iwann = 4 rPi_q = 0.01360227 0.00000000 uPi_q = 0.05039113 0.00000000 SH_q = 0.03348628 0.00000000
|
|
|
|
Start linear response calculation for the wannier # 5 spin = 1
|
|
|
|
iter # 1 total cpu time : 44.1 secs av.it.: 11.4
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.177E-07
|
|
|
|
iter # 2 total cpu time : 44.2 secs av.it.: 11.8
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.231E-06
|
|
|
|
iter # 3 total cpu time : 44.3 secs av.it.: 11.2
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.951E-09
|
|
|
|
iter # 4 total cpu time : 44.4 secs av.it.: 9.8
|
|
thresh= 5.432E-07 alpha_mix = 0.700 |ddv_scf|^2 = 8.893E-11
|
|
|
|
iter # 5 total cpu time : 44.6 secs av.it.: 10.8
|
|
thresh= 9.431E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.777E-11
|
|
|
|
iter # 6 total cpu time : 44.7 secs av.it.: 11.2
|
|
thresh= 5.269E-08 alpha_mix = 0.700 |ddv_scf|^2 = 7.690E-12
|
|
|
|
iter # 7 total cpu time : 44.8 secs av.it.: 10.9
|
|
thresh= 2.773E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.556E-12
|
|
|
|
iter # 8 total cpu time : 45.0 secs av.it.: 11.6
|
|
thresh= 1.599E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.513E-13
|
|
|
|
iter # 9 total cpu time : 45.1 secs av.it.: 11.0
|
|
thresh= 5.927E-09 alpha_mix = 0.700 |ddv_scf|^2 = 4.770E-13
|
|
|
|
iter # 10 total cpu time : 45.3 secs av.it.: 10.6
|
|
thresh= 6.907E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.333E-14
|
|
|
|
iter # 11 total cpu time : 45.4 secs av.it.: 11.2
|
|
thresh= 1.155E-09 alpha_mix = 0.700 |ddv_scf|^2 = 3.298E-15
|
|
|
|
iter # 12 total cpu time : 45.6 secs av.it.: 11.2
|
|
thresh= 5.743E-10 alpha_mix = 0.700 |ddv_scf|^2 = 6.139E-16
|
|
|
|
iter # 13 total cpu time : 45.7 secs av.it.: 11.2
|
|
thresh= 2.478E-10 alpha_mix = 0.700 |ddv_scf|^2 = 2.357E-16
|
|
|
|
iter # 14 total cpu time : 45.8 secs av.it.: 10.9
|
|
thresh= 1.535E-10 alpha_mix = 0.700 |ddv_scf|^2 = 2.795E-17
|
|
|
|
iter # 15 total cpu time : 46.0 secs av.it.: 11.2
|
|
thresh= 5.286E-11 alpha_mix = 0.700 |ddv_scf|^2 = 1.493E-17
|
|
|
|
iter # 16 total cpu time : 46.1 secs av.it.: 11.2
|
|
thresh= 3.864E-11 alpha_mix = 0.700 |ddv_scf|^2 = 4.454E-18
|
|
|
|
iter # 17 total cpu time : 46.3 secs av.it.: 11.1
|
|
thresh= 2.110E-11 alpha_mix = 0.700 |ddv_scf|^2 = 1.729E-18
|
|
|
|
iter # 18 total cpu time : 46.4 secs av.it.: 11.1
|
|
thresh= 1.315E-11 alpha_mix = 0.700 |ddv_scf|^2 = 4.294E-19
|
|
|
|
iq = 4 iwann = 5 rPi_q = 0.00155987 -0.00000000 uPi_q = 0.01121127 -0.00000000 SH_q = 0.00950652 0.00000000
|
|
|
|
Start linear response calculation for the wannier # 6 spin = 1
|
|
|
|
iter # 1 total cpu time : 46.6 secs av.it.: 11.4
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.177E-07
|
|
|
|
iter # 2 total cpu time : 46.7 secs av.it.: 11.8
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.231E-06
|
|
|
|
iter # 3 total cpu time : 46.8 secs av.it.: 11.2
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.951E-09
|
|
|
|
iter # 4 total cpu time : 46.9 secs av.it.: 9.9
|
|
thresh= 5.432E-07 alpha_mix = 0.700 |ddv_scf|^2 = 8.894E-11
|
|
|
|
iter # 5 total cpu time : 47.0 secs av.it.: 10.8
|
|
thresh= 9.431E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.777E-11
|
|
|
|
iter # 6 total cpu time : 47.1 secs av.it.: 11.3
|
|
thresh= 5.269E-08 alpha_mix = 0.700 |ddv_scf|^2 = 7.690E-12
|
|
|
|
iter # 7 total cpu time : 47.3 secs av.it.: 10.9
|
|
thresh= 2.773E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.556E-12
|
|
|
|
iter # 8 total cpu time : 47.5 secs av.it.: 11.7
|
|
thresh= 1.599E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.513E-13
|
|
|
|
iter # 9 total cpu time : 47.6 secs av.it.: 11.0
|
|
thresh= 5.927E-09 alpha_mix = 0.700 |ddv_scf|^2 = 4.771E-13
|
|
|
|
iter # 10 total cpu time : 47.7 secs av.it.: 10.6
|
|
thresh= 6.907E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.333E-14
|
|
|
|
iter # 11 total cpu time : 47.9 secs av.it.: 11.2
|
|
thresh= 1.155E-09 alpha_mix = 0.700 |ddv_scf|^2 = 3.305E-15
|
|
|
|
iter # 12 total cpu time : 48.0 secs av.it.: 11.2
|
|
thresh= 5.749E-10 alpha_mix = 0.700 |ddv_scf|^2 = 6.208E-16
|
|
|
|
iter # 13 total cpu time : 48.2 secs av.it.: 11.2
|
|
thresh= 2.492E-10 alpha_mix = 0.700 |ddv_scf|^2 = 2.370E-16
|
|
|
|
iter # 14 total cpu time : 48.3 secs av.it.: 10.9
|
|
thresh= 1.540E-10 alpha_mix = 0.700 |ddv_scf|^2 = 2.782E-17
|
|
|
|
iter # 15 total cpu time : 48.4 secs av.it.: 11.2
|
|
thresh= 5.274E-11 alpha_mix = 0.700 |ddv_scf|^2 = 1.483E-17
|
|
|
|
iter # 16 total cpu time : 48.6 secs av.it.: 11.2
|
|
thresh= 3.851E-11 alpha_mix = 0.700 |ddv_scf|^2 = 4.448E-18
|
|
|
|
iter # 17 total cpu time : 48.7 secs av.it.: 11.1
|
|
thresh= 2.109E-11 alpha_mix = 0.700 |ddv_scf|^2 = 1.712E-18
|
|
|
|
iter # 18 total cpu time : 48.9 secs av.it.: 11.1
|
|
thresh= 1.308E-11 alpha_mix = 0.700 |ddv_scf|^2 = 4.233E-19
|
|
|
|
iq = 4 iwann = 6 rPi_q = 0.00155987 -0.00000000 uPi_q = 0.01121125 0.00000000 SH_q = 0.00950650 -0.00000000
|
|
|
|
Start linear response calculation for the wannier # 7 spin = 1
|
|
|
|
iter # 1 total cpu time : 49.0 secs av.it.: 11.4
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.177E-07
|
|
|
|
iter # 2 total cpu time : 49.1 secs av.it.: 11.8
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.231E-06
|
|
|
|
iter # 3 total cpu time : 49.2 secs av.it.: 11.2
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.951E-09
|
|
|
|
iter # 4 total cpu time : 49.3 secs av.it.: 9.9
|
|
thresh= 5.432E-07 alpha_mix = 0.700 |ddv_scf|^2 = 8.894E-11
|
|
|
|
iter # 5 total cpu time : 49.4 secs av.it.: 10.8
|
|
thresh= 9.431E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.777E-11
|
|
|
|
iter # 6 total cpu time : 49.6 secs av.it.: 11.2
|
|
thresh= 5.269E-08 alpha_mix = 0.700 |ddv_scf|^2 = 7.690E-12
|
|
|
|
iter # 7 total cpu time : 49.7 secs av.it.: 10.9
|
|
thresh= 2.773E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.556E-12
|
|
|
|
iter # 8 total cpu time : 49.9 secs av.it.: 11.6
|
|
thresh= 1.599E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.513E-13
|
|
|
|
iter # 9 total cpu time : 50.0 secs av.it.: 11.0
|
|
thresh= 5.927E-09 alpha_mix = 0.700 |ddv_scf|^2 = 4.771E-13
|
|
|
|
iter # 10 total cpu time : 50.2 secs av.it.: 10.6
|
|
thresh= 6.907E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.333E-14
|
|
|
|
iter # 11 total cpu time : 50.3 secs av.it.: 11.2
|
|
thresh= 1.155E-09 alpha_mix = 0.700 |ddv_scf|^2 = 3.299E-15
|
|
|
|
iter # 12 total cpu time : 50.5 secs av.it.: 11.2
|
|
thresh= 5.743E-10 alpha_mix = 0.700 |ddv_scf|^2 = 6.137E-16
|
|
|
|
iter # 13 total cpu time : 50.6 secs av.it.: 11.2
|
|
thresh= 2.477E-10 alpha_mix = 0.700 |ddv_scf|^2 = 2.356E-16
|
|
|
|
iter # 14 total cpu time : 50.8 secs av.it.: 10.9
|
|
thresh= 1.535E-10 alpha_mix = 0.700 |ddv_scf|^2 = 2.795E-17
|
|
|
|
iter # 15 total cpu time : 50.9 secs av.it.: 11.2
|
|
thresh= 5.286E-11 alpha_mix = 0.700 |ddv_scf|^2 = 1.493E-17
|
|
|
|
iter # 16 total cpu time : 51.0 secs av.it.: 11.2
|
|
thresh= 3.864E-11 alpha_mix = 0.700 |ddv_scf|^2 = 4.451E-18
|
|
|
|
iter # 17 total cpu time : 51.2 secs av.it.: 11.1
|
|
thresh= 2.110E-11 alpha_mix = 0.700 |ddv_scf|^2 = 1.729E-18
|
|
|
|
iter # 18 total cpu time : 51.3 secs av.it.: 11.1
|
|
thresh= 1.315E-11 alpha_mix = 0.700 |ddv_scf|^2 = 4.292E-19
|
|
|
|
iq = 4 iwann = 7 rPi_q = 0.00155987 -0.00000000 uPi_q = 0.01121128 -0.00000000 SH_q = 0.00950652 -0.00000000
|
|
|
|
Start linear response calculation for the wannier # 8 spin = 1
|
|
|
|
iter # 1 total cpu time : 51.5 secs av.it.: 11.4
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.177E-07
|
|
|
|
iter # 2 total cpu time : 51.6 secs av.it.: 11.8
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.231E-06
|
|
|
|
iter # 3 total cpu time : 51.8 secs av.it.: 11.1
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.951E-09
|
|
|
|
iter # 4 total cpu time : 51.9 secs av.it.: 9.9
|
|
thresh= 5.432E-07 alpha_mix = 0.700 |ddv_scf|^2 = 8.894E-11
|
|
|
|
iter # 5 total cpu time : 52.0 secs av.it.: 10.8
|
|
thresh= 9.431E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.777E-11
|
|
|
|
iter # 6 total cpu time : 52.1 secs av.it.: 11.2
|
|
thresh= 5.269E-08 alpha_mix = 0.700 |ddv_scf|^2 = 7.690E-12
|
|
|
|
iter # 7 total cpu time : 52.2 secs av.it.: 10.9
|
|
thresh= 2.773E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.556E-12
|
|
|
|
iter # 8 total cpu time : 52.3 secs av.it.: 11.7
|
|
thresh= 1.599E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.513E-13
|
|
|
|
iter # 9 total cpu time : 52.4 secs av.it.: 11.0
|
|
thresh= 5.927E-09 alpha_mix = 0.700 |ddv_scf|^2 = 4.771E-13
|
|
|
|
iter # 10 total cpu time : 52.6 secs av.it.: 10.6
|
|
thresh= 6.907E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.333E-14
|
|
|
|
iter # 11 total cpu time : 52.8 secs av.it.: 11.2
|
|
thresh= 1.155E-09 alpha_mix = 0.700 |ddv_scf|^2 = 3.302E-15
|
|
|
|
iter # 12 total cpu time : 53.0 secs av.it.: 11.2
|
|
thresh= 5.746E-10 alpha_mix = 0.700 |ddv_scf|^2 = 6.173E-16
|
|
|
|
iter # 13 total cpu time : 53.2 secs av.it.: 11.2
|
|
thresh= 2.485E-10 alpha_mix = 0.700 |ddv_scf|^2 = 2.364E-16
|
|
|
|
iter # 14 total cpu time : 53.4 secs av.it.: 10.9
|
|
thresh= 1.537E-10 alpha_mix = 0.700 |ddv_scf|^2 = 2.788E-17
|
|
|
|
iter # 15 total cpu time : 53.6 secs av.it.: 11.2
|
|
thresh= 5.280E-11 alpha_mix = 0.700 |ddv_scf|^2 = 1.488E-17
|
|
|
|
iter # 16 total cpu time : 53.8 secs av.it.: 11.2
|
|
thresh= 3.857E-11 alpha_mix = 0.700 |ddv_scf|^2 = 4.451E-18
|
|
|
|
iter # 17 total cpu time : 53.9 secs av.it.: 11.1
|
|
thresh= 2.110E-11 alpha_mix = 0.700 |ddv_scf|^2 = 1.721E-18
|
|
|
|
iter # 18 total cpu time : 54.1 secs av.it.: 11.1
|
|
thresh= 1.312E-11 alpha_mix = 0.700 |ddv_scf|^2 = 4.265E-19
|
|
|
|
iq = 4 iwann = 8 rPi_q = 0.00155986 -0.00000000 uPi_q = 0.01121124 0.00000000 SH_q = 0.00950650 -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
|
|
|
|
|
|
Parallelization info
|
|
--------------------
|
|
sticks: dense smooth PW G-vecs: dense smooth PW
|
|
Min 73 73 27 821 821 186
|
|
Max 74 74 28 823 823 189
|
|
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= PBE
|
|
( 1 4 3 4 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/nicola/Scrivania/CODES/git/q-e-kcw/pseudo/Si_ONCV_PBE-1.0.upf
|
|
MD5 check sum: 2de5a83d12544a9ea852f39b88f19b1f
|
|
Pseudo is Norm-conserving, Zval = 4.0
|
|
Generated using ONCVPSP code by D. R. Hamann
|
|
Using radial grid of 602 points, 4 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 0
|
|
l(3) = 1
|
|
l(4) = 1
|
|
|
|
atomic species valence mass pseudopotential
|
|
Si 4.00 28.08500 Si( 1.00)
|
|
|
|
Starting magnetic structure
|
|
atomic species magnetization
|
|
Si 0.000
|
|
|
|
48 Sym. Ops., with 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) = ( -1.0000000 0.0000000 0.0000000), wk = 0.0000000
|
|
k( 5) = ( 0.5000000 0.5000000 0.5000000), wk = 0.1250000
|
|
k( 6) = ( 0.0000000 0.0000000 1.0000000), wk = 0.0000000
|
|
k( 7) = ( 0.0000000 1.0000000 0.0000000), 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) = ( -1.0000000 -1.0000000 1.0000000), 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
|
|
k( 13) = ( 0.0000000 0.0000000 1.0000000), wk = 0.1250000
|
|
k( 14) = ( -0.5000000 -0.5000000 1.5000000), wk = 0.0000000
|
|
k( 15) = ( -0.5000000 0.5000000 0.5000000), 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 > 0.86 MB
|
|
|
|
Estimated total dynamical RAM > 3.45 MB
|
|
|
|
The potential is recalculated from file :
|
|
/home/nicola/Scrivania/CODES/git/q-e-kcw/tempdir/kcw/q5/Si.save/charge-density
|
|
|
|
Starting wfcs are 0 atomic + 7 random wfcs
|
|
|
|
Band Structure Calculation
|
|
Davidson diagonalization with overlap
|
|
|
|
ethr = 1.25E-10, avg # of iterations = 22.9
|
|
|
|
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):
|
|
|
|
-5.4905 6.5463 6.5463 6.5463 8.9866 8.9866 8.9866
|
|
|
|
k =-0.5000-0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.1401 -0.5116 5.3079 5.3079 8.0305 9.7641 9.7641
|
|
|
|
k =-0.5000 0.5000-0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.1401 -0.5116 5.3079 5.3079 8.0305 9.7641 9.7641
|
|
|
|
k =-1.0000 0.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.3252 -1.3252 3.6152 3.6152 7.1423 7.1423 16.6030
|
|
|
|
k = 0.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.1401 -0.5116 5.3079 5.3079 8.0305 9.7641 9.7641
|
|
|
|
k = 0.0000 0.0000 1.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.3252 -1.3252 3.6152 3.6152 7.1423 7.1423 16.6030
|
|
|
|
k = 0.0000 1.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.3252 -1.3252 3.6152 3.6152 7.1423 7.1423 16.6030
|
|
|
|
k =-0.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.1401 -0.5116 5.3079 5.3079 8.0305 9.7641 9.7641
|
|
|
|
k =-0.5000-0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.1401 -0.5116 5.3079 5.3079 8.0305 9.7641 9.7641
|
|
|
|
k =-1.0000-1.0000 1.0000 ( 411 PWs) bands (ev):
|
|
|
|
-5.4905 6.5463 6.5463 6.5463 8.9866 8.9866 8.9866
|
|
|
|
k =-1.0000 0.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.3252 -1.3252 3.6152 3.6152 7.1423 7.1423 16.6030
|
|
|
|
k =-1.5000-0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.1401 -0.5116 5.3079 5.3079 8.0305 9.7641 9.7641
|
|
|
|
k = 0.0000 0.0000 1.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.3252 -1.3252 3.6152 3.6152 7.1423 7.1423 16.6030
|
|
|
|
k =-0.5000-0.5000 1.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.1401 -0.5116 5.3079 5.3079 8.0305 9.7641 9.7641
|
|
|
|
k =-0.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.1401 -0.5116 5.3079 5.3079 8.0305 9.7641 9.7641
|
|
|
|
k =-1.0000 0.0000 1.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.3252 -1.3252 3.6152 3.6152 7.1423 7.1423 16.6030
|
|
|
|
------ SPIN DOWN ----------
|
|
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 411 PWs) bands (ev):
|
|
|
|
-5.4905 6.5463 6.5463 6.5463 8.9866 8.9866 8.9866
|
|
|
|
k =-0.5000-0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.1401 -0.5116 5.3079 5.3079 8.0305 9.7641 9.7641
|
|
|
|
k =-0.5000 0.5000-0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.1401 -0.5116 5.3079 5.3079 8.0305 9.7641 9.7641
|
|
|
|
k =-1.0000 0.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.3252 -1.3252 3.6152 3.6152 7.1423 7.1423 16.6030
|
|
|
|
k = 0.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.1401 -0.5116 5.3079 5.3079 8.0305 9.7641 9.7641
|
|
|
|
k = 0.0000 0.0000 1.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.3252 -1.3252 3.6152 3.6152 7.1423 7.1423 16.6030
|
|
|
|
k = 0.0000 1.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.3252 -1.3252 3.6152 3.6152 7.1423 7.1423 16.6030
|
|
|
|
k =-0.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.1401 -0.5116 5.3079 5.3079 8.0305 9.7641 9.7641
|
|
|
|
k =-0.5000-0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.1401 -0.5116 5.3079 5.3079 8.0305 9.7641 9.7641
|
|
|
|
k =-1.0000-1.0000 1.0000 ( 411 PWs) bands (ev):
|
|
|
|
-5.4905 6.5463 6.5463 6.5463 8.9866 8.9866 8.9866
|
|
|
|
k =-1.0000 0.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.3252 -1.3252 3.6152 3.6152 7.1423 7.1423 16.6030
|
|
|
|
k =-1.5000-0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.1401 -0.5116 5.3079 5.3079 8.0305 9.7641 9.7641
|
|
|
|
k = 0.0000 0.0000 1.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.3252 -1.3252 3.6152 3.6152 7.1423 7.1423 16.6030
|
|
|
|
k =-0.5000-0.5000 1.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.1401 -0.5116 5.3079 5.3079 8.0305 9.7641 9.7641
|
|
|
|
k =-0.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.1401 -0.5116 5.3079 5.3079 8.0305 9.7641 9.7641
|
|
|
|
k =-1.0000 0.0000 1.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.3252 -1.3252 3.6152 3.6152 7.1423 7.1423 16.6030
|
|
|
|
highest occupied, lowest unoccupied level (ev): 6.5463 7.1423
|
|
|
|
Writing all to output data dir /home/nicola/Scrivania/CODES/git/q-e-kcw/tempdir/kcw/q5/Si.save/
|
|
|
|
INFO: NSCF calculation DONE
|
|
|
|
INFO: kcw_q initialization DONE
|
|
|
|
weight = 5 0.12500000
|
|
|
|
Start linear response calculation for the wannier # 1 spin = 1
|
|
|
|
iter # 1 total cpu time : 54.9 secs av.it.: 12.0
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.695E-06
|
|
|
|
iter # 2 total cpu time : 55.0 secs av.it.: 12.0
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.703E-06
|
|
|
|
iter # 3 total cpu time : 55.2 secs av.it.: 11.7
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.141E-10
|
|
|
|
iter # 4 total cpu time : 55.3 secs av.it.: 10.0
|
|
thresh= 2.672E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.982E-11
|
|
|
|
iter # 5 total cpu time : 55.5 secs av.it.: 10.4
|
|
thresh= 5.460E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.165E-12
|
|
|
|
iter # 6 total cpu time : 55.7 secs av.it.: 11.2
|
|
thresh= 2.041E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.293E-13
|
|
|
|
iter # 7 total cpu time : 55.9 secs av.it.: 10.9
|
|
thresh= 4.789E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.598E-14
|
|
|
|
iter # 8 total cpu time : 56.0 secs av.it.: 11.4
|
|
thresh= 1.264E-09 alpha_mix = 0.700 |ddv_scf|^2 = 5.063E-15
|
|
|
|
iter # 9 total cpu time : 56.2 secs av.it.: 10.6
|
|
thresh= 7.115E-10 alpha_mix = 0.700 |ddv_scf|^2 = 6.321E-15
|
|
|
|
iter # 10 total cpu time : 56.3 secs av.it.: 10.6
|
|
thresh= 7.950E-10 alpha_mix = 0.700 |ddv_scf|^2 = 1.006E-16
|
|
|
|
iter # 11 total cpu time : 56.5 secs av.it.: 10.9
|
|
thresh= 1.003E-10 alpha_mix = 0.700 |ddv_scf|^2 = 1.612E-17
|
|
|
|
iter # 12 total cpu time : 56.6 secs av.it.: 11.1
|
|
thresh= 4.015E-11 alpha_mix = 0.700 |ddv_scf|^2 = 1.824E-18
|
|
|
|
iter # 13 total cpu time : 56.7 secs av.it.: 11.3
|
|
thresh= 1.350E-11 alpha_mix = 0.700 |ddv_scf|^2 = 6.168E-19
|
|
|
|
iq = 5 iwann = 1 rPi_q = 0.02399305 0.00000000 uPi_q = 0.06425904 0.00000000 SH_q = 0.04055506 0.00000000
|
|
|
|
Start linear response calculation for the wannier # 2 spin = 1
|
|
|
|
iter # 1 total cpu time : 56.9 secs av.it.: 12.0
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.695E-06
|
|
|
|
iter # 2 total cpu time : 57.1 secs av.it.: 12.0
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.703E-06
|
|
|
|
iter # 3 total cpu time : 57.2 secs av.it.: 11.7
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.141E-10
|
|
|
|
iter # 4 total cpu time : 57.3 secs av.it.: 10.1
|
|
thresh= 2.672E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.982E-11
|
|
|
|
iter # 5 total cpu time : 57.5 secs av.it.: 10.4
|
|
thresh= 5.460E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.165E-12
|
|
|
|
iter # 6 total cpu time : 57.6 secs av.it.: 11.2
|
|
thresh= 2.041E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.293E-13
|
|
|
|
iter # 7 total cpu time : 57.8 secs av.it.: 11.0
|
|
thresh= 4.789E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.630E-14
|
|
|
|
iter # 8 total cpu time : 57.9 secs av.it.: 11.4
|
|
thresh= 1.277E-09 alpha_mix = 0.700 |ddv_scf|^2 = 9.504E-15
|
|
|
|
iter # 9 total cpu time : 58.1 secs av.it.: 10.6
|
|
thresh= 9.749E-10 alpha_mix = 0.700 |ddv_scf|^2 = 5.457E-15
|
|
|
|
iter # 10 total cpu time : 58.2 secs av.it.: 10.7
|
|
thresh= 7.387E-10 alpha_mix = 0.700 |ddv_scf|^2 = 1.200E-16
|
|
|
|
iter # 11 total cpu time : 58.3 secs av.it.: 11.0
|
|
thresh= 1.095E-10 alpha_mix = 0.700 |ddv_scf|^2 = 2.337E-17
|
|
|
|
iter # 12 total cpu time : 58.4 secs av.it.: 11.1
|
|
thresh= 4.835E-11 alpha_mix = 0.700 |ddv_scf|^2 = 2.914E-18
|
|
|
|
iter # 13 total cpu time : 58.5 secs av.it.: 11.2
|
|
thresh= 1.707E-11 alpha_mix = 0.700 |ddv_scf|^2 = 1.101E-18
|
|
|
|
iter # 14 total cpu time : 58.7 secs av.it.: 11.1
|
|
thresh= 1.049E-11 alpha_mix = 0.700 |ddv_scf|^2 = 2.674E-19
|
|
|
|
iq = 5 iwann = 2 rPi_q = 0.02399307 -0.00000000 uPi_q = 0.06425904 0.00000000 SH_q = 0.04055506 0.00000000
|
|
|
|
Start linear response calculation for the wannier # 3 spin = 1
|
|
|
|
iter # 1 total cpu time : 58.8 secs av.it.: 11.8
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.442E-05
|
|
|
|
iter # 2 total cpu time : 59.0 secs av.it.: 12.4
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.029E-05
|
|
|
|
iter # 3 total cpu time : 59.1 secs av.it.: 12.0
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.337E-09
|
|
|
|
iter # 4 total cpu time : 59.2 secs av.it.: 10.4
|
|
thresh= 3.656E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.417E-10
|
|
|
|
iter # 5 total cpu time : 59.3 secs av.it.: 10.3
|
|
thresh= 1.191E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.034E-11
|
|
|
|
iter # 6 total cpu time : 59.4 secs av.it.: 10.9
|
|
thresh= 4.510E-08 alpha_mix = 0.700 |ddv_scf|^2 = 8.079E-13
|
|
|
|
iter # 7 total cpu time : 59.5 secs av.it.: 10.9
|
|
thresh= 8.988E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.003E-13
|
|
|
|
iter # 8 total cpu time : 59.6 secs av.it.: 11.0
|
|
thresh= 3.167E-09 alpha_mix = 0.700 |ddv_scf|^2 = 6.968E-15
|
|
|
|
iter # 9 total cpu time : 59.7 secs av.it.: 10.9
|
|
thresh= 8.347E-10 alpha_mix = 0.700 |ddv_scf|^2 = 3.265E-15
|
|
|
|
iter # 10 total cpu time : 59.9 secs av.it.: 10.9
|
|
thresh= 5.714E-10 alpha_mix = 0.700 |ddv_scf|^2 = 1.614E-15
|
|
|
|
iter # 11 total cpu time : 60.0 secs av.it.: 10.1
|
|
thresh= 4.017E-10 alpha_mix = 0.700 |ddv_scf|^2 = 6.240E-16
|
|
|
|
iter # 12 total cpu time : 60.1 secs av.it.: 10.0
|
|
thresh= 2.498E-10 alpha_mix = 0.700 |ddv_scf|^2 = 2.461E-17
|
|
|
|
iter # 13 total cpu time : 60.3 secs av.it.: 10.4
|
|
thresh= 4.961E-11 alpha_mix = 0.700 |ddv_scf|^2 = 3.597E-18
|
|
|
|
iter # 14 total cpu time : 60.4 secs av.it.: 10.5
|
|
thresh= 1.897E-11 alpha_mix = 0.700 |ddv_scf|^2 = 9.819E-19
|
|
|
|
iq = 5 iwann = 3 rPi_q = 0.00970479 -0.00000000 uPi_q = 0.05904519 -0.00000000 SH_q = 0.03769501 0.00000000
|
|
|
|
Start linear response calculation for the wannier # 4 spin = 1
|
|
|
|
iter # 1 total cpu time : 60.6 secs av.it.: 12.0
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.695E-06
|
|
|
|
iter # 2 total cpu time : 60.7 secs av.it.: 12.0
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.703E-06
|
|
|
|
iter # 3 total cpu time : 60.8 secs av.it.: 11.7
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.141E-10
|
|
|
|
iter # 4 total cpu time : 61.0 secs av.it.: 10.0
|
|
thresh= 2.672E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.981E-11
|
|
|
|
iter # 5 total cpu time : 61.1 secs av.it.: 10.4
|
|
thresh= 5.460E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.165E-12
|
|
|
|
iter # 6 total cpu time : 61.2 secs av.it.: 11.2
|
|
thresh= 2.041E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.293E-13
|
|
|
|
iter # 7 total cpu time : 61.4 secs av.it.: 10.9
|
|
thresh= 4.789E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.601E-14
|
|
|
|
iter # 8 total cpu time : 61.5 secs av.it.: 11.4
|
|
thresh= 1.265E-09 alpha_mix = 0.700 |ddv_scf|^2 = 5.531E-15
|
|
|
|
iter # 9 total cpu time : 61.6 secs av.it.: 10.6
|
|
thresh= 7.437E-10 alpha_mix = 0.700 |ddv_scf|^2 = 6.265E-15
|
|
|
|
iter # 10 total cpu time : 61.8 secs av.it.: 10.6
|
|
thresh= 7.915E-10 alpha_mix = 0.700 |ddv_scf|^2 = 1.026E-16
|
|
|
|
iter # 11 total cpu time : 61.9 secs av.it.: 11.1
|
|
thresh= 1.013E-10 alpha_mix = 0.700 |ddv_scf|^2 = 1.726E-17
|
|
|
|
iter # 12 total cpu time : 62.0 secs av.it.: 11.1
|
|
thresh= 4.154E-11 alpha_mix = 0.700 |ddv_scf|^2 = 1.960E-18
|
|
|
|
iter # 13 total cpu time : 62.1 secs av.it.: 11.2
|
|
thresh= 1.400E-11 alpha_mix = 0.700 |ddv_scf|^2 = 6.871E-19
|
|
|
|
iq = 5 iwann = 4 rPi_q = 0.02399305 -0.00000000 uPi_q = 0.06425904 0.00000000 SH_q = 0.04055506 -0.00000000
|
|
|
|
Start linear response calculation for the wannier # 5 spin = 1
|
|
|
|
iter # 1 total cpu time : 62.2 secs av.it.: 12.2
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.673E-06
|
|
|
|
iter # 2 total cpu time : 62.3 secs av.it.: 12.2
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.085E-06
|
|
|
|
iter # 3 total cpu time : 62.5 secs av.it.: 11.4
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.580E-11
|
|
|
|
iter # 4 total cpu time : 62.6 secs av.it.: 11.1
|
|
thresh= 9.788E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.994E-11
|
|
|
|
iter # 5 total cpu time : 62.8 secs av.it.: 11.6
|
|
thresh= 4.465E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.869E-11
|
|
|
|
iter # 6 total cpu time : 62.9 secs av.it.: 10.8
|
|
thresh= 4.323E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.361E-12
|
|
|
|
iter # 7 total cpu time : 63.0 secs av.it.: 10.9
|
|
thresh= 1.537E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.881E-13
|
|
|
|
iter # 8 total cpu time : 63.1 secs av.it.: 11.0
|
|
thresh= 4.337E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.640E-14
|
|
|
|
iter # 9 total cpu time : 63.3 secs av.it.: 11.1
|
|
thresh= 1.625E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.025E-15
|
|
|
|
iter # 10 total cpu time : 63.4 secs av.it.: 11.1
|
|
thresh= 3.201E-10 alpha_mix = 0.700 |ddv_scf|^2 = 1.372E-16
|
|
|
|
iter # 11 total cpu time : 63.5 secs av.it.: 11.1
|
|
thresh= 1.171E-10 alpha_mix = 0.700 |ddv_scf|^2 = 5.703E-17
|
|
|
|
iter # 12 total cpu time : 63.7 secs av.it.: 10.8
|
|
thresh= 7.552E-11 alpha_mix = 0.700 |ddv_scf|^2 = 6.155E-18
|
|
|
|
iter # 13 total cpu time : 63.8 secs av.it.: 11.4
|
|
thresh= 2.481E-11 alpha_mix = 0.700 |ddv_scf|^2 = 2.029E-18
|
|
|
|
iter # 14 total cpu time : 63.9 secs av.it.: 11.2
|
|
thresh= 1.425E-11 alpha_mix = 0.700 |ddv_scf|^2 = 2.015E-18
|
|
|
|
iter # 15 total cpu time : 64.0 secs av.it.: 10.8
|
|
thresh= 1.419E-11 alpha_mix = 0.700 |ddv_scf|^2 = 3.055E-19
|
|
|
|
iq = 5 iwann = 5 rPi_q = 0.00969090 -0.00000000 uPi_q = 0.03050938 -0.00000000 SH_q = 0.01956454 -0.00000000
|
|
|
|
Start linear response calculation for the wannier # 6 spin = 1
|
|
|
|
iter # 1 total cpu time : 64.1 secs av.it.: 12.2
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.673E-06
|
|
|
|
iter # 2 total cpu time : 64.2 secs av.it.: 12.2
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.085E-06
|
|
|
|
iter # 3 total cpu time : 64.4 secs av.it.: 11.4
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.580E-11
|
|
|
|
iter # 4 total cpu time : 64.5 secs av.it.: 11.1
|
|
thresh= 9.788E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.993E-11
|
|
|
|
iter # 5 total cpu time : 64.6 secs av.it.: 11.6
|
|
thresh= 4.465E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.864E-11
|
|
|
|
iter # 6 total cpu time : 64.8 secs av.it.: 10.8
|
|
thresh= 4.317E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.365E-12
|
|
|
|
iter # 7 total cpu time : 64.9 secs av.it.: 10.9
|
|
thresh= 1.538E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.881E-13
|
|
|
|
iter # 8 total cpu time : 65.1 secs av.it.: 11.0
|
|
thresh= 4.337E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.640E-14
|
|
|
|
iter # 9 total cpu time : 65.2 secs av.it.: 11.2
|
|
thresh= 1.625E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.025E-15
|
|
|
|
iter # 10 total cpu time : 65.3 secs av.it.: 11.1
|
|
thresh= 3.201E-10 alpha_mix = 0.700 |ddv_scf|^2 = 1.372E-16
|
|
|
|
iter # 11 total cpu time : 65.5 secs av.it.: 11.0
|
|
thresh= 1.171E-10 alpha_mix = 0.700 |ddv_scf|^2 = 5.700E-17
|
|
|
|
iter # 12 total cpu time : 65.6 secs av.it.: 10.8
|
|
thresh= 7.550E-11 alpha_mix = 0.700 |ddv_scf|^2 = 6.124E-18
|
|
|
|
iter # 13 total cpu time : 65.8 secs av.it.: 11.4
|
|
thresh= 2.475E-11 alpha_mix = 0.700 |ddv_scf|^2 = 1.737E-18
|
|
|
|
iter # 14 total cpu time : 65.9 secs av.it.: 11.2
|
|
thresh= 1.318E-11 alpha_mix = 0.700 |ddv_scf|^2 = 1.193E-18
|
|
|
|
iter # 15 total cpu time : 66.1 secs av.it.: 10.8
|
|
thresh= 1.092E-11 alpha_mix = 0.700 |ddv_scf|^2 = 4.475E-19
|
|
|
|
iq = 5 iwann = 6 rPi_q = 0.00969088 -0.00000000 uPi_q = 0.03050933 -0.00000000 SH_q = 0.01956451 -0.00000000
|
|
|
|
Start linear response calculation for the wannier # 7 spin = 1
|
|
|
|
iter # 1 total cpu time : 66.2 secs av.it.: 12.1
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.673E-06
|
|
|
|
iter # 2 total cpu time : 66.3 secs av.it.: 12.2
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.085E-06
|
|
|
|
iter # 3 total cpu time : 66.5 secs av.it.: 11.4
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.580E-11
|
|
|
|
iter # 4 total cpu time : 66.6 secs av.it.: 11.1
|
|
thresh= 9.788E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.993E-11
|
|
|
|
iter # 5 total cpu time : 66.7 secs av.it.: 11.6
|
|
thresh= 4.465E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.863E-11
|
|
|
|
iter # 6 total cpu time : 66.9 secs av.it.: 10.7
|
|
thresh= 4.316E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.366E-12
|
|
|
|
iter # 7 total cpu time : 67.0 secs av.it.: 10.9
|
|
thresh= 1.538E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.881E-13
|
|
|
|
iter # 8 total cpu time : 67.1 secs av.it.: 10.9
|
|
thresh= 4.337E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.640E-14
|
|
|
|
iter # 9 total cpu time : 67.2 secs av.it.: 11.1
|
|
thresh= 1.625E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.025E-15
|
|
|
|
iter # 10 total cpu time : 67.3 secs av.it.: 11.0
|
|
thresh= 3.201E-10 alpha_mix = 0.700 |ddv_scf|^2 = 1.372E-16
|
|
|
|
iter # 11 total cpu time : 67.4 secs av.it.: 11.1
|
|
thresh= 1.171E-10 alpha_mix = 0.700 |ddv_scf|^2 = 5.702E-17
|
|
|
|
iter # 12 total cpu time : 67.6 secs av.it.: 10.7
|
|
thresh= 7.551E-11 alpha_mix = 0.700 |ddv_scf|^2 = 6.148E-18
|
|
|
|
iter # 13 total cpu time : 67.7 secs av.it.: 11.4
|
|
thresh= 2.480E-11 alpha_mix = 0.700 |ddv_scf|^2 = 1.964E-18
|
|
|
|
iter # 14 total cpu time : 67.8 secs av.it.: 11.2
|
|
thresh= 1.401E-11 alpha_mix = 0.700 |ddv_scf|^2 = 1.880E-18
|
|
|
|
iter # 15 total cpu time : 68.0 secs av.it.: 10.8
|
|
thresh= 1.371E-11 alpha_mix = 0.700 |ddv_scf|^2 = 3.236E-19
|
|
|
|
iq = 5 iwann = 7 rPi_q = 0.00969091 -0.00000000 uPi_q = 0.03050939 -0.00000000 SH_q = 0.01956454 -0.00000000
|
|
|
|
Start linear response calculation for the wannier # 8 spin = 1
|
|
|
|
iter # 1 total cpu time : 68.1 secs av.it.: 11.1
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.787E-07
|
|
|
|
iter # 2 total cpu time : 68.2 secs av.it.: 11.4
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.225E-06
|
|
|
|
iter # 3 total cpu time : 68.4 secs av.it.: 10.9
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.017E-09
|
|
|
|
iter # 4 total cpu time : 68.5 secs av.it.: 10.1
|
|
thresh= 4.492E-07 alpha_mix = 0.700 |ddv_scf|^2 = 7.865E-11
|
|
|
|
iter # 5 total cpu time : 68.6 secs av.it.: 10.9
|
|
thresh= 8.868E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.767E-11
|
|
|
|
iter # 6 total cpu time : 68.8 secs av.it.: 11.0
|
|
thresh= 4.203E-08 alpha_mix = 0.700 |ddv_scf|^2 = 5.560E-13
|
|
|
|
iter # 7 total cpu time : 68.9 secs av.it.: 11.6
|
|
thresh= 7.457E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.553E-14
|
|
|
|
iter # 8 total cpu time : 69.0 secs av.it.: 11.3
|
|
thresh= 1.598E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.288E-14
|
|
|
|
iter # 9 total cpu time : 69.1 secs av.it.: 10.7
|
|
thresh= 1.135E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.048E-15
|
|
|
|
iter # 10 total cpu time : 69.2 secs av.it.: 10.9
|
|
thresh= 4.525E-10 alpha_mix = 0.700 |ddv_scf|^2 = 1.605E-15
|
|
|
|
iter # 11 total cpu time : 69.3 secs av.it.: 10.4
|
|
thresh= 4.006E-10 alpha_mix = 0.700 |ddv_scf|^2 = 6.402E-17
|
|
|
|
iter # 12 total cpu time : 69.4 secs av.it.: 11.3
|
|
thresh= 8.001E-11 alpha_mix = 0.700 |ddv_scf|^2 = 5.931E-18
|
|
|
|
iter # 13 total cpu time : 69.6 secs av.it.: 10.9
|
|
thresh= 2.435E-11 alpha_mix = 0.700 |ddv_scf|^2 = 2.891E-18
|
|
|
|
iter # 14 total cpu time : 69.7 secs av.it.: 10.6
|
|
thresh= 1.700E-11 alpha_mix = 0.700 |ddv_scf|^2 = 2.678E-18
|
|
|
|
iter # 15 total cpu time : 69.9 secs av.it.: 10.6
|
|
thresh= 1.636E-11 alpha_mix = 0.700 |ddv_scf|^2 = 7.132E-20
|
|
|
|
iq = 5 iwann = 8 rPi_q = -0.00070341 -0.00000000 uPi_q = 0.00503936 -0.00000000 SH_q = 0.00609431 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
|
|
|
|
|
|
Parallelization info
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--------------------
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sticks: dense smooth PW G-vecs: dense smooth PW
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Min 73 73 30 821 821 216
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Max 74 74 31 823 823 218
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Sum 295 295 121 3287 3287 869
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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= PBE
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( 1 4 3 4 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/nicola/Scrivania/CODES/git/q-e-kcw/pseudo/Si_ONCV_PBE-1.0.upf
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MD5 check sum: 2de5a83d12544a9ea852f39b88f19b1f
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Pseudo is Norm-conserving, Zval = 4.0
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Generated using ONCVPSP code by D. R. Hamann
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Using radial grid of 602 points, 4 beta functions with:
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l(1) = 0
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l(2) = 0
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l(3) = 1
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l(4) = 1
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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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48 Sym. Ops., with inversion, found
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Cartesian axes
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site n. atom positions (alat units)
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1 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= 16
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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) = ( -1.0000000 0.0000000 0.0000000), wk = 0.0000000
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k( 3) = ( -0.5000000 0.5000000 -0.5000000), wk = 0.1250000
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k( 4) = ( -1.5000000 0.5000000 -0.5000000), wk = 0.0000000
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k( 5) = ( 0.5000000 0.5000000 0.5000000), wk = 0.1250000
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k( 6) = ( -0.5000000 0.5000000 0.5000000), wk = 0.0000000
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k( 7) = ( 0.0000000 1.0000000 0.0000000), wk = 0.1250000
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k( 8) = ( -1.0000000 1.0000000 0.0000000), wk = 0.0000000
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k( 9) = ( -0.5000000 -0.5000000 0.5000000), wk = 0.1250000
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k( 10) = ( -1.5000000 -0.5000000 0.5000000), wk = 0.0000000
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k( 11) = ( -1.0000000 0.0000000 0.0000000), wk = 0.1250000
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k( 12) = ( -2.0000000 0.0000000 0.0000000), wk = 0.0000000
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k( 13) = ( 0.0000000 0.0000000 1.0000000), wk = 0.1250000
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k( 14) = ( -1.0000000 0.0000000 1.0000000), wk = 0.0000000
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k( 15) = ( -0.5000000 0.5000000 0.5000000), wk = 0.1250000
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k( 16) = ( -1.5000000 0.5000000 0.5000000), wk = 0.0000000
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Dense grid: 3287 G-vectors FFT dimensions: ( 24, 24, 24)
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Estimated max dynamical RAM per process > 0.86 MB
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Estimated total dynamical RAM > 3.45 MB
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The potential is recalculated from file :
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/home/nicola/Scrivania/CODES/git/q-e-kcw/tempdir/kcw/q6/Si.save/charge-density
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Starting wfcs are 0 atomic + 7 random 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 = 22.4
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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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-5.4905 6.5463 6.5463 6.5463 8.9866 8.9866 8.9866
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k =-1.0000 0.0000 0.0000 ( 412 PWs) bands (ev):
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-1.3252 -1.3252 3.6152 3.6152 7.1423 7.1423 16.6030
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k =-0.5000 0.5000-0.5000 ( 410 PWs) bands (ev):
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-3.1401 -0.5116 5.3079 5.3079 8.0305 9.7641 9.7641
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k =-1.5000 0.5000-0.5000 ( 410 PWs) bands (ev):
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-3.1401 -0.5116 5.3079 5.3079 8.0305 9.7641 9.7641
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k = 0.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
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-3.1401 -0.5116 5.3079 5.3079 8.0305 9.7641 9.7641
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k =-0.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
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-3.1401 -0.5116 5.3079 5.3079 8.0305 9.7641 9.7641
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k = 0.0000 1.0000 0.0000 ( 412 PWs) bands (ev):
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-1.3252 -1.3252 3.6152 3.6152 7.1423 7.1423 16.6030
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k =-1.0000 1.0000 0.0000 ( 412 PWs) bands (ev):
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-1.3252 -1.3252 3.6152 3.6152 7.1423 7.1423 16.6030
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k =-0.5000-0.5000 0.5000 ( 410 PWs) bands (ev):
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-3.1401 -0.5116 5.3079 5.3079 8.0305 9.7641 9.7641
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k =-1.5000-0.5000 0.5000 ( 410 PWs) bands (ev):
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-3.1401 -0.5116 5.3079 5.3079 8.0305 9.7641 9.7641
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k =-1.0000 0.0000 0.0000 ( 412 PWs) bands (ev):
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-1.3252 -1.3252 3.6152 3.6152 7.1423 7.1423 16.6030
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k =-2.0000 0.0000 0.0000 ( 411 PWs) bands (ev):
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-5.4905 6.5463 6.5463 6.5463 8.9866 8.9866 8.9866
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k = 0.0000 0.0000 1.0000 ( 412 PWs) bands (ev):
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-1.3252 -1.3252 3.6152 3.6152 7.1423 7.1423 16.6030
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k =-1.0000 0.0000 1.0000 ( 412 PWs) bands (ev):
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-1.3252 -1.3252 3.6152 3.6152 7.1423 7.1423 16.6030
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k =-0.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
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-3.1401 -0.5116 5.3079 5.3079 8.0305 9.7641 9.7641
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k =-1.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
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-3.1401 -0.5116 5.3079 5.3079 8.0305 9.7641 9.7641
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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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-5.4905 6.5463 6.5463 6.5463 8.9866 8.9866 8.9866
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k =-1.0000 0.0000 0.0000 ( 412 PWs) bands (ev):
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-1.3252 -1.3252 3.6152 3.6152 7.1423 7.1423 16.6030
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k =-0.5000 0.5000-0.5000 ( 410 PWs) bands (ev):
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-3.1401 -0.5116 5.3079 5.3079 8.0305 9.7641 9.7641
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k =-1.5000 0.5000-0.5000 ( 410 PWs) bands (ev):
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-3.1401 -0.5116 5.3079 5.3079 8.0305 9.7641 9.7641
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k = 0.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
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-3.1401 -0.5116 5.3079 5.3079 8.0305 9.7641 9.7641
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k =-0.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
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-3.1401 -0.5116 5.3079 5.3079 8.0305 9.7641 9.7641
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k = 0.0000 1.0000 0.0000 ( 412 PWs) bands (ev):
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-1.3252 -1.3252 3.6152 3.6152 7.1423 7.1423 16.6030
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k =-1.0000 1.0000 0.0000 ( 412 PWs) bands (ev):
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-1.3252 -1.3252 3.6152 3.6152 7.1423 7.1423 16.6030
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k =-0.5000-0.5000 0.5000 ( 410 PWs) bands (ev):
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-3.1401 -0.5116 5.3079 5.3079 8.0305 9.7641 9.7641
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k =-1.5000-0.5000 0.5000 ( 410 PWs) bands (ev):
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-3.1401 -0.5116 5.3079 5.3079 8.0305 9.7641 9.7641
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k =-1.0000 0.0000 0.0000 ( 412 PWs) bands (ev):
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-1.3252 -1.3252 3.6152 3.6152 7.1423 7.1423 16.6030
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k =-2.0000 0.0000 0.0000 ( 411 PWs) bands (ev):
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-5.4905 6.5463 6.5463 6.5463 8.9866 8.9866 8.9866
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k = 0.0000 0.0000 1.0000 ( 412 PWs) bands (ev):
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-1.3252 -1.3252 3.6152 3.6152 7.1423 7.1423 16.6030
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k =-1.0000 0.0000 1.0000 ( 412 PWs) bands (ev):
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-1.3252 -1.3252 3.6152 3.6152 7.1423 7.1423 16.6030
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k =-0.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
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-3.1401 -0.5116 5.3079 5.3079 8.0305 9.7641 9.7641
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k =-1.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
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-3.1401 -0.5116 5.3079 5.3079 8.0305 9.7641 9.7641
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highest occupied, lowest unoccupied level (ev): 6.5463 7.1423
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Writing all to output data dir /home/nicola/Scrivania/CODES/git/q-e-kcw/tempdir/kcw/q6/Si.save/
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INFO: NSCF calculation DONE
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INFO: kcw_q initialization DONE
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weight = 6 0.12500000
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Start linear response calculation for the wannier # 1 spin = 1
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iter # 1 total cpu time : 70.9 secs av.it.: 11.8
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thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.249E-06
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iter # 2 total cpu time : 71.0 secs av.it.: 11.9
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thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.836E-06
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iter # 3 total cpu time : 71.1 secs av.it.: 11.9
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thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.043E-08
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iter # 4 total cpu time : 71.3 secs av.it.: 9.8
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thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.122E-10
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iter # 5 total cpu time : 71.4 secs av.it.: 10.1
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thresh= 1.059E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.279E-11
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iter # 6 total cpu time : 71.6 secs av.it.: 10.1
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thresh= 5.727E-08 alpha_mix = 0.700 |ddv_scf|^2 = 8.944E-12
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iter # 7 total cpu time : 71.7 secs av.it.: 10.8
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thresh= 2.991E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.018E-12
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iter # 8 total cpu time : 71.8 secs av.it.: 10.8
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thresh= 1.009E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.666E-13
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iter # 9 total cpu time : 71.9 secs av.it.: 10.8
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thresh= 6.054E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.915E-13
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iter # 10 total cpu time : 72.0 secs av.it.: 10.2
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thresh= 5.399E-09 alpha_mix = 0.700 |ddv_scf|^2 = 3.100E-14
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iter # 11 total cpu time : 72.1 secs av.it.: 10.9
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thresh= 1.761E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.473E-15
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iter # 12 total cpu time : 72.2 secs av.it.: 10.9
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thresh= 3.839E-10 alpha_mix = 0.700 |ddv_scf|^2 = 4.196E-16
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iter # 13 total cpu time : 72.3 secs av.it.: 10.9
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thresh= 2.048E-10 alpha_mix = 0.700 |ddv_scf|^2 = 3.677E-17
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iter # 14 total cpu time : 72.5 secs av.it.: 11.2
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thresh= 6.064E-11 alpha_mix = 0.700 |ddv_scf|^2 = 5.432E-18
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iter # 15 total cpu time : 72.6 secs av.it.: 11.2
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thresh= 2.331E-11 alpha_mix = 0.700 |ddv_scf|^2 = 1.726E-18
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iter # 16 total cpu time : 72.8 secs av.it.: 11.2
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thresh= 1.314E-11 alpha_mix = 0.700 |ddv_scf|^2 = 6.233E-19
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iq = 6 iwann = 1 rPi_q = 0.01360224 -0.00000000 uPi_q = 0.05039113 0.00000000 SH_q = 0.03348628 -0.00000000
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Start linear response calculation for the wannier # 2 spin = 1
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iter # 1 total cpu time : 72.9 secs av.it.: 11.8
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thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.249E-06
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iter # 2 total cpu time : 73.0 secs av.it.: 11.9
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thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.836E-06
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iter # 3 total cpu time : 73.2 secs av.it.: 11.9
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thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.043E-08
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iter # 4 total cpu time : 73.3 secs av.it.: 9.9
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thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.122E-10
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iter # 5 total cpu time : 73.4 secs av.it.: 10.1
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thresh= 1.059E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.279E-11
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iter # 6 total cpu time : 73.5 secs av.it.: 10.2
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thresh= 5.726E-08 alpha_mix = 0.700 |ddv_scf|^2 = 8.944E-12
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iter # 7 total cpu time : 73.7 secs av.it.: 10.8
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thresh= 2.991E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.018E-12
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iter # 8 total cpu time : 73.8 secs av.it.: 10.8
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thresh= 1.009E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.666E-13
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iter # 9 total cpu time : 74.0 secs av.it.: 11.2
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thresh= 6.055E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.916E-13
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iter # 10 total cpu time : 74.1 secs av.it.: 10.6
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thresh= 5.400E-09 alpha_mix = 0.700 |ddv_scf|^2 = 3.100E-14
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iter # 11 total cpu time : 74.2 secs av.it.: 11.0
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thresh= 1.761E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.476E-15
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iter # 12 total cpu time : 74.3 secs av.it.: 11.1
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thresh= 3.842E-10 alpha_mix = 0.700 |ddv_scf|^2 = 4.221E-16
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iter # 13 total cpu time : 74.4 secs av.it.: 11.2
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thresh= 2.054E-10 alpha_mix = 0.700 |ddv_scf|^2 = 3.834E-17
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iter # 14 total cpu time : 74.5 secs av.it.: 11.2
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thresh= 6.192E-11 alpha_mix = 0.700 |ddv_scf|^2 = 9.746E-18
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iter # 15 total cpu time : 74.7 secs av.it.: 11.1
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thresh= 3.122E-11 alpha_mix = 0.700 |ddv_scf|^2 = 2.971E-18
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iter # 16 total cpu time : 74.8 secs av.it.: 11.1
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thresh= 1.724E-11 alpha_mix = 0.700 |ddv_scf|^2 = 9.199E-19
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iq = 6 iwann = 2 rPi_q = 0.01360227 -0.00000000 uPi_q = 0.05039113 -0.00000000 SH_q = 0.03348628 0.00000000
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Start linear response calculation for the wannier # 3 spin = 1
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iter # 1 total cpu time : 75.0 secs av.it.: 11.8
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thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.249E-06
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iter # 2 total cpu time : 75.1 secs av.it.: 11.9
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thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.836E-06
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iter # 3 total cpu time : 75.3 secs av.it.: 11.9
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thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.043E-08
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iter # 4 total cpu time : 75.4 secs av.it.: 9.8
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thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.122E-10
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iter # 5 total cpu time : 75.5 secs av.it.: 10.1
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thresh= 1.059E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.279E-11
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iter # 6 total cpu time : 75.6 secs av.it.: 10.1
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thresh= 5.726E-08 alpha_mix = 0.700 |ddv_scf|^2 = 8.943E-12
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iter # 7 total cpu time : 75.8 secs av.it.: 10.8
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thresh= 2.990E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.018E-12
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iter # 8 total cpu time : 75.9 secs av.it.: 10.8
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thresh= 1.009E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.666E-13
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iter # 9 total cpu time : 76.1 secs av.it.: 11.1
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thresh= 6.054E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.915E-13
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iter # 10 total cpu time : 76.2 secs av.it.: 10.3
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thresh= 5.399E-09 alpha_mix = 0.700 |ddv_scf|^2 = 3.100E-14
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iter # 11 total cpu time : 76.4 secs av.it.: 11.0
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thresh= 1.761E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.475E-15
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iter # 12 total cpu time : 76.5 secs av.it.: 10.9
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thresh= 3.840E-10 alpha_mix = 0.700 |ddv_scf|^2 = 4.204E-16
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iter # 13 total cpu time : 76.6 secs av.it.: 11.1
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thresh= 2.050E-10 alpha_mix = 0.700 |ddv_scf|^2 = 3.713E-17
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iter # 14 total cpu time : 76.8 secs av.it.: 11.2
|
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thresh= 6.093E-11 alpha_mix = 0.700 |ddv_scf|^2 = 6.447E-18
|
|
|
|
iter # 15 total cpu time : 76.9 secs av.it.: 11.2
|
|
thresh= 2.539E-11 alpha_mix = 0.700 |ddv_scf|^2 = 2.294E-18
|
|
|
|
iter # 16 total cpu time : 77.0 secs av.it.: 11.1
|
|
thresh= 1.515E-11 alpha_mix = 0.700 |ddv_scf|^2 = 8.171E-19
|
|
|
|
iq = 6 iwann = 3 rPi_q = 0.01360226 -0.00000000 uPi_q = 0.05039113 0.00000000 SH_q = 0.03348628 0.00000000
|
|
|
|
Start linear response calculation for the wannier # 4 spin = 1
|
|
|
|
iter # 1 total cpu time : 77.1 secs av.it.: 11.8
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.249E-06
|
|
|
|
iter # 2 total cpu time : 77.2 secs av.it.: 11.9
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.836E-06
|
|
|
|
iter # 3 total cpu time : 77.4 secs av.it.: 11.9
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.043E-08
|
|
|
|
iter # 4 total cpu time : 77.5 secs av.it.: 9.8
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.122E-10
|
|
|
|
iter # 5 total cpu time : 77.7 secs av.it.: 10.1
|
|
thresh= 1.059E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.279E-11
|
|
|
|
iter # 6 total cpu time : 77.8 secs av.it.: 10.1
|
|
thresh= 5.727E-08 alpha_mix = 0.700 |ddv_scf|^2 = 8.944E-12
|
|
|
|
iter # 7 total cpu time : 77.9 secs av.it.: 10.8
|
|
thresh= 2.991E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.018E-12
|
|
|
|
iter # 8 total cpu time : 78.1 secs av.it.: 10.8
|
|
thresh= 1.009E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.666E-13
|
|
|
|
iter # 9 total cpu time : 78.2 secs av.it.: 11.0
|
|
thresh= 6.054E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.915E-13
|
|
|
|
iter # 10 total cpu time : 78.4 secs av.it.: 10.2
|
|
thresh= 5.399E-09 alpha_mix = 0.700 |ddv_scf|^2 = 3.100E-14
|
|
|
|
iter # 11 total cpu time : 78.5 secs av.it.: 10.9
|
|
thresh= 1.761E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.474E-15
|
|
|
|
iter # 12 total cpu time : 78.6 secs av.it.: 10.9
|
|
thresh= 3.839E-10 alpha_mix = 0.700 |ddv_scf|^2 = 4.198E-16
|
|
|
|
iter # 13 total cpu time : 78.8 secs av.it.: 11.1
|
|
thresh= 2.049E-10 alpha_mix = 0.700 |ddv_scf|^2 = 3.689E-17
|
|
|
|
iter # 14 total cpu time : 78.9 secs av.it.: 11.2
|
|
thresh= 6.074E-11 alpha_mix = 0.700 |ddv_scf|^2 = 5.788E-18
|
|
|
|
iter # 15 total cpu time : 79.0 secs av.it.: 11.2
|
|
thresh= 2.406E-11 alpha_mix = 0.700 |ddv_scf|^2 = 1.962E-18
|
|
|
|
iter # 16 total cpu time : 79.1 secs av.it.: 11.1
|
|
thresh= 1.401E-11 alpha_mix = 0.700 |ddv_scf|^2 = 7.322E-19
|
|
|
|
iq = 6 iwann = 4 rPi_q = 0.01360225 0.00000001 uPi_q = 0.05039113 0.00000000 SH_q = 0.03348628 0.00000000
|
|
|
|
Start linear response calculation for the wannier # 5 spin = 1
|
|
|
|
iter # 1 total cpu time : 79.2 secs av.it.: 11.4
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.177E-07
|
|
|
|
iter # 2 total cpu time : 79.3 secs av.it.: 11.8
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.231E-06
|
|
|
|
iter # 3 total cpu time : 79.5 secs av.it.: 11.1
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.951E-09
|
|
|
|
iter # 4 total cpu time : 79.6 secs av.it.: 9.8
|
|
thresh= 5.432E-07 alpha_mix = 0.700 |ddv_scf|^2 = 8.894E-11
|
|
|
|
iter # 5 total cpu time : 79.7 secs av.it.: 10.8
|
|
thresh= 9.431E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.777E-11
|
|
|
|
iter # 6 total cpu time : 79.9 secs av.it.: 11.2
|
|
thresh= 5.269E-08 alpha_mix = 0.700 |ddv_scf|^2 = 7.690E-12
|
|
|
|
iter # 7 total cpu time : 80.0 secs av.it.: 10.8
|
|
thresh= 2.773E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.556E-12
|
|
|
|
iter # 8 total cpu time : 80.2 secs av.it.: 11.4
|
|
thresh= 1.599E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.512E-13
|
|
|
|
iter # 9 total cpu time : 80.3 secs av.it.: 11.0
|
|
thresh= 5.926E-09 alpha_mix = 0.700 |ddv_scf|^2 = 4.770E-13
|
|
|
|
iter # 10 total cpu time : 80.5 secs av.it.: 10.6
|
|
thresh= 6.906E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.332E-14
|
|
|
|
iter # 11 total cpu time : 80.6 secs av.it.: 11.2
|
|
thresh= 1.154E-09 alpha_mix = 0.700 |ddv_scf|^2 = 3.277E-15
|
|
|
|
iter # 12 total cpu time : 80.8 secs av.it.: 11.2
|
|
thresh= 5.724E-10 alpha_mix = 0.700 |ddv_scf|^2 = 5.904E-16
|
|
|
|
iter # 13 total cpu time : 80.9 secs av.it.: 11.2
|
|
thresh= 2.430E-10 alpha_mix = 0.700 |ddv_scf|^2 = 2.303E-16
|
|
|
|
iter # 14 total cpu time : 81.1 secs av.it.: 10.9
|
|
thresh= 1.517E-10 alpha_mix = 0.700 |ddv_scf|^2 = 2.835E-17
|
|
|
|
iter # 15 total cpu time : 81.2 secs av.it.: 11.2
|
|
thresh= 5.325E-11 alpha_mix = 0.700 |ddv_scf|^2 = 1.529E-17
|
|
|
|
iter # 16 total cpu time : 81.4 secs av.it.: 11.2
|
|
thresh= 3.910E-11 alpha_mix = 0.700 |ddv_scf|^2 = 4.468E-18
|
|
|
|
iter # 17 total cpu time : 81.5 secs av.it.: 11.0
|
|
thresh= 2.114E-11 alpha_mix = 0.700 |ddv_scf|^2 = 1.785E-18
|
|
|
|
iter # 18 total cpu time : 81.7 secs av.it.: 11.1
|
|
thresh= 1.336E-11 alpha_mix = 0.700 |ddv_scf|^2 = 4.503E-19
|
|
|
|
iq = 6 iwann = 5 rPi_q = 0.00155987 0.00000000 uPi_q = 0.01121127 0.00000000 SH_q = 0.00950651 -0.00000000
|
|
|
|
Start linear response calculation for the wannier # 6 spin = 1
|
|
|
|
iter # 1 total cpu time : 81.8 secs av.it.: 11.4
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.177E-07
|
|
|
|
iter # 2 total cpu time : 82.0 secs av.it.: 11.8
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.231E-06
|
|
|
|
iter # 3 total cpu time : 82.1 secs av.it.: 11.1
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.951E-09
|
|
|
|
iter # 4 total cpu time : 82.2 secs av.it.: 9.8
|
|
thresh= 5.432E-07 alpha_mix = 0.700 |ddv_scf|^2 = 8.894E-11
|
|
|
|
iter # 5 total cpu time : 82.3 secs av.it.: 10.8
|
|
thresh= 9.431E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.777E-11
|
|
|
|
iter # 6 total cpu time : 82.4 secs av.it.: 11.1
|
|
thresh= 5.269E-08 alpha_mix = 0.700 |ddv_scf|^2 = 7.690E-12
|
|
|
|
iter # 7 total cpu time : 82.5 secs av.it.: 10.8
|
|
thresh= 2.773E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.556E-12
|
|
|
|
iter # 8 total cpu time : 82.7 secs av.it.: 11.4
|
|
thresh= 1.599E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.512E-13
|
|
|
|
iter # 9 total cpu time : 82.8 secs av.it.: 11.0
|
|
thresh= 5.926E-09 alpha_mix = 0.700 |ddv_scf|^2 = 4.770E-13
|
|
|
|
iter # 10 total cpu time : 83.0 secs av.it.: 10.6
|
|
thresh= 6.907E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.332E-14
|
|
|
|
iter # 11 total cpu time : 83.1 secs av.it.: 11.2
|
|
thresh= 1.154E-09 alpha_mix = 0.700 |ddv_scf|^2 = 3.280E-15
|
|
|
|
iter # 12 total cpu time : 83.3 secs av.it.: 11.2
|
|
thresh= 5.727E-10 alpha_mix = 0.700 |ddv_scf|^2 = 5.937E-16
|
|
|
|
iter # 13 total cpu time : 83.4 secs av.it.: 11.2
|
|
thresh= 2.437E-10 alpha_mix = 0.700 |ddv_scf|^2 = 2.311E-16
|
|
|
|
iter # 14 total cpu time : 83.5 secs av.it.: 10.9
|
|
thresh= 1.520E-10 alpha_mix = 0.700 |ddv_scf|^2 = 2.830E-17
|
|
|
|
iter # 15 total cpu time : 83.7 secs av.it.: 11.2
|
|
thresh= 5.320E-11 alpha_mix = 0.700 |ddv_scf|^2 = 1.524E-17
|
|
|
|
iter # 16 total cpu time : 83.8 secs av.it.: 11.2
|
|
thresh= 3.903E-11 alpha_mix = 0.700 |ddv_scf|^2 = 4.465E-18
|
|
|
|
iter # 17 total cpu time : 84.0 secs av.it.: 11.0
|
|
thresh= 2.113E-11 alpha_mix = 0.700 |ddv_scf|^2 = 1.777E-18
|
|
|
|
iter # 18 total cpu time : 84.1 secs av.it.: 11.1
|
|
thresh= 1.333E-11 alpha_mix = 0.700 |ddv_scf|^2 = 4.471E-19
|
|
|
|
iq = 6 iwann = 6 rPi_q = 0.00155986 0.00000000 uPi_q = 0.01121124 0.00000000 SH_q = 0.00950650 -0.00000000
|
|
|
|
Start linear response calculation for the wannier # 7 spin = 1
|
|
|
|
iter # 1 total cpu time : 84.2 secs av.it.: 11.4
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.177E-07
|
|
|
|
iter # 2 total cpu time : 84.3 secs av.it.: 11.9
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.231E-06
|
|
|
|
iter # 3 total cpu time : 84.4 secs av.it.: 11.1
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.951E-09
|
|
|
|
iter # 4 total cpu time : 84.6 secs av.it.: 9.8
|
|
thresh= 5.432E-07 alpha_mix = 0.700 |ddv_scf|^2 = 8.894E-11
|
|
|
|
iter # 5 total cpu time : 84.7 secs av.it.: 10.8
|
|
thresh= 9.431E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.777E-11
|
|
|
|
iter # 6 total cpu time : 84.8 secs av.it.: 11.1
|
|
thresh= 5.269E-08 alpha_mix = 0.700 |ddv_scf|^2 = 7.690E-12
|
|
|
|
iter # 7 total cpu time : 85.0 secs av.it.: 10.8
|
|
thresh= 2.773E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.556E-12
|
|
|
|
iter # 8 total cpu time : 85.1 secs av.it.: 11.6
|
|
thresh= 1.599E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.512E-13
|
|
|
|
iter # 9 total cpu time : 85.3 secs av.it.: 11.0
|
|
thresh= 5.926E-09 alpha_mix = 0.700 |ddv_scf|^2 = 4.770E-13
|
|
|
|
iter # 10 total cpu time : 85.5 secs av.it.: 10.6
|
|
thresh= 6.906E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.332E-14
|
|
|
|
iter # 11 total cpu time : 85.7 secs av.it.: 11.2
|
|
thresh= 1.154E-09 alpha_mix = 0.700 |ddv_scf|^2 = 3.275E-15
|
|
|
|
iter # 12 total cpu time : 85.9 secs av.it.: 11.2
|
|
thresh= 5.723E-10 alpha_mix = 0.700 |ddv_scf|^2 = 5.882E-16
|
|
|
|
iter # 13 total cpu time : 86.1 secs av.it.: 11.2
|
|
thresh= 2.425E-10 alpha_mix = 0.700 |ddv_scf|^2 = 2.297E-16
|
|
|
|
iter # 14 total cpu time : 86.3 secs av.it.: 10.9
|
|
thresh= 1.516E-10 alpha_mix = 0.700 |ddv_scf|^2 = 2.839E-17
|
|
|
|
iter # 15 total cpu time : 86.5 secs av.it.: 11.2
|
|
thresh= 5.328E-11 alpha_mix = 0.700 |ddv_scf|^2 = 1.533E-17
|
|
|
|
iter # 16 total cpu time : 86.7 secs av.it.: 11.2
|
|
thresh= 3.915E-11 alpha_mix = 0.700 |ddv_scf|^2 = 4.470E-18
|
|
|
|
iter # 17 total cpu time : 86.8 secs av.it.: 11.0
|
|
thresh= 2.114E-11 alpha_mix = 0.700 |ddv_scf|^2 = 1.791E-18
|
|
|
|
iter # 18 total cpu time : 87.0 secs av.it.: 11.1
|
|
thresh= 1.338E-11 alpha_mix = 0.700 |ddv_scf|^2 = 4.523E-19
|
|
|
|
iq = 6 iwann = 7 rPi_q = 0.00155987 0.00000000 uPi_q = 0.01121125 -0.00000000 SH_q = 0.00950651 -0.00000000
|
|
|
|
Start linear response calculation for the wannier # 8 spin = 1
|
|
|
|
iter # 1 total cpu time : 87.1 secs av.it.: 11.3
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.177E-07
|
|
|
|
iter # 2 total cpu time : 87.3 secs av.it.: 11.9
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.231E-06
|
|
|
|
iter # 3 total cpu time : 87.4 secs av.it.: 11.1
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.951E-09
|
|
|
|
iter # 4 total cpu time : 87.6 secs av.it.: 9.8
|
|
thresh= 5.432E-07 alpha_mix = 0.700 |ddv_scf|^2 = 8.893E-11
|
|
|
|
iter # 5 total cpu time : 87.8 secs av.it.: 10.8
|
|
thresh= 9.430E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.777E-11
|
|
|
|
iter # 6 total cpu time : 88.0 secs av.it.: 11.2
|
|
thresh= 5.269E-08 alpha_mix = 0.700 |ddv_scf|^2 = 7.690E-12
|
|
|
|
iter # 7 total cpu time : 88.2 secs av.it.: 10.8
|
|
thresh= 2.773E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.556E-12
|
|
|
|
iter # 8 total cpu time : 88.3 secs av.it.: 11.6
|
|
thresh= 1.599E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.512E-13
|
|
|
|
iter # 9 total cpu time : 88.5 secs av.it.: 11.0
|
|
thresh= 5.926E-09 alpha_mix = 0.700 |ddv_scf|^2 = 4.770E-13
|
|
|
|
iter # 10 total cpu time : 88.7 secs av.it.: 10.6
|
|
thresh= 6.906E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.332E-14
|
|
|
|
iter # 11 total cpu time : 88.9 secs av.it.: 11.2
|
|
thresh= 1.154E-09 alpha_mix = 0.700 |ddv_scf|^2 = 3.276E-15
|
|
|
|
iter # 12 total cpu time : 89.0 secs av.it.: 11.2
|
|
thresh= 5.724E-10 alpha_mix = 0.700 |ddv_scf|^2 = 5.896E-16
|
|
|
|
iter # 13 total cpu time : 89.1 secs av.it.: 11.2
|
|
thresh= 2.428E-10 alpha_mix = 0.700 |ddv_scf|^2 = 2.301E-16
|
|
|
|
iter # 14 total cpu time : 89.3 secs av.it.: 10.9
|
|
thresh= 1.517E-10 alpha_mix = 0.700 |ddv_scf|^2 = 2.837E-17
|
|
|
|
iter # 15 total cpu time : 89.4 secs av.it.: 11.2
|
|
thresh= 5.326E-11 alpha_mix = 0.700 |ddv_scf|^2 = 1.530E-17
|
|
|
|
iter # 16 total cpu time : 89.6 secs av.it.: 11.2
|
|
thresh= 3.912E-11 alpha_mix = 0.700 |ddv_scf|^2 = 4.468E-18
|
|
|
|
iter # 17 total cpu time : 89.8 secs av.it.: 11.0
|
|
thresh= 2.114E-11 alpha_mix = 0.700 |ddv_scf|^2 = 1.787E-18
|
|
|
|
iter # 18 total cpu time : 90.0 secs av.it.: 11.1
|
|
thresh= 1.337E-11 alpha_mix = 0.700 |ddv_scf|^2 = 4.510E-19
|
|
|
|
iq = 6 iwann = 8 rPi_q = 0.00155987 0.00000000 uPi_q = 0.01121127 -0.00000000 SH_q = 0.00950651 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
|
|
|
|
|
|
Parallelization info
|
|
--------------------
|
|
sticks: dense smooth PW G-vecs: dense smooth PW
|
|
Min 73 73 30 821 821 216
|
|
Max 74 74 31 823 823 218
|
|
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= PBE
|
|
( 1 4 3 4 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/nicola/Scrivania/CODES/git/q-e-kcw/pseudo/Si_ONCV_PBE-1.0.upf
|
|
MD5 check sum: 2de5a83d12544a9ea852f39b88f19b1f
|
|
Pseudo is Norm-conserving, Zval = 4.0
|
|
Generated using ONCVPSP code by D. R. Hamann
|
|
Using radial grid of 602 points, 4 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 0
|
|
l(3) = 1
|
|
l(4) = 1
|
|
|
|
atomic species valence mass pseudopotential
|
|
Si 4.00 28.08500 Si( 1.00)
|
|
|
|
Starting magnetic structure
|
|
atomic species magnetization
|
|
Si 0.000
|
|
|
|
48 Sym. Ops., with inversion, found
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Cartesian axes
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site n. atom positions (alat units)
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1 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= 16
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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) = ( 0.0000000 0.0000000 1.0000000), wk = 0.0000000
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k( 3) = ( -0.5000000 0.5000000 -0.5000000), wk = 0.1250000
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k( 4) = ( -0.5000000 0.5000000 0.5000000), wk = 0.0000000
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k( 5) = ( 0.5000000 0.5000000 0.5000000), wk = 0.1250000
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k( 6) = ( 0.5000000 0.5000000 1.5000000), wk = 0.0000000
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k( 7) = ( 0.0000000 1.0000000 0.0000000), wk = 0.1250000
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k( 8) = ( 0.0000000 1.0000000 1.0000000), wk = 0.0000000
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k( 9) = ( -0.5000000 -0.5000000 0.5000000), wk = 0.1250000
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k( 10) = ( -0.5000000 -0.5000000 1.5000000), wk = 0.0000000
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k( 11) = ( -1.0000000 0.0000000 0.0000000), wk = 0.1250000
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k( 12) = ( -1.0000000 0.0000000 1.0000000), wk = 0.0000000
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k( 13) = ( 0.0000000 0.0000000 1.0000000), wk = 0.1250000
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k( 14) = ( 0.0000000 0.0000000 2.0000000), wk = 0.0000000
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k( 15) = ( -0.5000000 0.5000000 0.5000000), wk = 0.1250000
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k( 16) = ( -0.5000000 0.5000000 1.5000000), wk = 0.0000000
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Dense grid: 3287 G-vectors FFT dimensions: ( 24, 24, 24)
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Estimated max dynamical RAM per process > 0.86 MB
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Estimated total dynamical RAM > 3.45 MB
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The potential is recalculated from file :
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/home/nicola/Scrivania/CODES/git/q-e-kcw/tempdir/kcw/q7/Si.save/charge-density
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Starting wfcs are 0 atomic + 7 random 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 = 22.5
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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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-5.4905 6.5463 6.5463 6.5463 8.9866 8.9866 8.9866
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k = 0.0000 0.0000 1.0000 ( 412 PWs) bands (ev):
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-1.3252 -1.3252 3.6152 3.6152 7.1423 7.1423 16.6030
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k =-0.5000 0.5000-0.5000 ( 410 PWs) bands (ev):
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-3.1401 -0.5116 5.3079 5.3079 8.0305 9.7641 9.7641
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k =-0.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
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-3.1401 -0.5116 5.3079 5.3079 8.0305 9.7641 9.7641
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k = 0.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
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-3.1401 -0.5116 5.3079 5.3079 8.0305 9.7641 9.7641
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k = 0.5000 0.5000 1.5000 ( 410 PWs) bands (ev):
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-3.1401 -0.5116 5.3079 5.3079 8.0305 9.7641 9.7641
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k = 0.0000 1.0000 0.0000 ( 412 PWs) bands (ev):
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-1.3252 -1.3252 3.6152 3.6152 7.1423 7.1423 16.6030
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k = 0.0000 1.0000 1.0000 ( 412 PWs) bands (ev):
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-1.3252 -1.3252 3.6152 3.6152 7.1423 7.1423 16.6030
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k =-0.5000-0.5000 0.5000 ( 410 PWs) bands (ev):
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-3.1401 -0.5116 5.3079 5.3079 8.0305 9.7641 9.7641
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k =-0.5000-0.5000 1.5000 ( 410 PWs) bands (ev):
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-3.1401 -0.5116 5.3079 5.3079 8.0305 9.7641 9.7641
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k =-1.0000 0.0000 0.0000 ( 412 PWs) bands (ev):
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-1.3252 -1.3252 3.6152 3.6152 7.1423 7.1423 16.6030
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k =-1.0000 0.0000 1.0000 ( 412 PWs) bands (ev):
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-1.3252 -1.3252 3.6152 3.6152 7.1423 7.1423 16.6030
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k = 0.0000 0.0000 1.0000 ( 412 PWs) bands (ev):
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-1.3252 -1.3252 3.6152 3.6152 7.1423 7.1423 16.6030
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k = 0.0000 0.0000 2.0000 ( 411 PWs) bands (ev):
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-5.4905 6.5463 6.5463 6.5463 8.9866 8.9866 8.9866
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k =-0.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
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-3.1401 -0.5116 5.3079 5.3079 8.0305 9.7641 9.7641
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k =-0.5000 0.5000 1.5000 ( 410 PWs) bands (ev):
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-3.1401 -0.5116 5.3079 5.3079 8.0305 9.7641 9.7641
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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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-5.4905 6.5463 6.5463 6.5463 8.9866 8.9866 8.9866
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k = 0.0000 0.0000 1.0000 ( 412 PWs) bands (ev):
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-1.3252 -1.3252 3.6152 3.6152 7.1423 7.1423 16.6030
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k =-0.5000 0.5000-0.5000 ( 410 PWs) bands (ev):
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-3.1401 -0.5116 5.3079 5.3079 8.0305 9.7641 9.7641
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k =-0.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
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-3.1401 -0.5116 5.3079 5.3079 8.0305 9.7641 9.7641
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k = 0.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
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-3.1401 -0.5116 5.3079 5.3079 8.0305 9.7641 9.7641
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k = 0.5000 0.5000 1.5000 ( 410 PWs) bands (ev):
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-3.1401 -0.5116 5.3079 5.3079 8.0305 9.7641 9.7641
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k = 0.0000 1.0000 0.0000 ( 412 PWs) bands (ev):
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-1.3252 -1.3252 3.6152 3.6152 7.1423 7.1423 16.6030
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k = 0.0000 1.0000 1.0000 ( 412 PWs) bands (ev):
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-1.3252 -1.3252 3.6152 3.6152 7.1423 7.1423 16.6030
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k =-0.5000-0.5000 0.5000 ( 410 PWs) bands (ev):
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-3.1401 -0.5116 5.3079 5.3079 8.0305 9.7641 9.7641
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k =-0.5000-0.5000 1.5000 ( 410 PWs) bands (ev):
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-3.1401 -0.5116 5.3079 5.3079 8.0305 9.7641 9.7641
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k =-1.0000 0.0000 0.0000 ( 412 PWs) bands (ev):
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-1.3252 -1.3252 3.6152 3.6152 7.1423 7.1423 16.6030
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k =-1.0000 0.0000 1.0000 ( 412 PWs) bands (ev):
|
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|
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-1.3252 -1.3252 3.6152 3.6152 7.1423 7.1423 16.6030
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|
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k = 0.0000 0.0000 1.0000 ( 412 PWs) bands (ev):
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-1.3252 -1.3252 3.6152 3.6152 7.1423 7.1423 16.6030
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k = 0.0000 0.0000 2.0000 ( 411 PWs) bands (ev):
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-5.4905 6.5463 6.5463 6.5463 8.9866 8.9866 8.9866
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k =-0.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
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-3.1401 -0.5116 5.3079 5.3079 8.0305 9.7641 9.7641
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k =-0.5000 0.5000 1.5000 ( 410 PWs) bands (ev):
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-3.1401 -0.5116 5.3079 5.3079 8.0305 9.7641 9.7641
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highest occupied, lowest unoccupied level (ev): 6.5463 7.1423
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Writing all to output data dir /home/nicola/Scrivania/CODES/git/q-e-kcw/tempdir/kcw/q7/Si.save/
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INFO: NSCF calculation DONE
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INFO: kcw_q initialization DONE
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weight = 7 0.12500000
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Start linear response calculation for the wannier # 1 spin = 1
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iter # 1 total cpu time : 91.2 secs av.it.: 11.9
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thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.249E-06
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iter # 2 total cpu time : 91.4 secs av.it.: 11.9
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thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.836E-06
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iter # 3 total cpu time : 91.6 secs av.it.: 11.9
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thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.043E-08
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iter # 4 total cpu time : 91.8 secs av.it.: 9.8
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thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.122E-10
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iter # 5 total cpu time : 91.9 secs av.it.: 10.0
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thresh= 1.059E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.279E-11
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iter # 6 total cpu time : 92.0 secs av.it.: 10.2
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thresh= 5.727E-08 alpha_mix = 0.700 |ddv_scf|^2 = 8.944E-12
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iter # 7 total cpu time : 92.2 secs av.it.: 10.8
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thresh= 2.991E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.018E-12
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iter # 8 total cpu time : 92.3 secs av.it.: 10.8
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thresh= 1.009E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.666E-13
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iter # 9 total cpu time : 92.5 secs av.it.: 10.9
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thresh= 6.054E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.914E-13
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iter # 10 total cpu time : 92.6 secs av.it.: 10.2
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thresh= 5.399E-09 alpha_mix = 0.700 |ddv_scf|^2 = 3.100E-14
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iter # 11 total cpu time : 92.8 secs av.it.: 10.9
|
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thresh= 1.761E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.473E-15
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iter # 12 total cpu time : 93.0 secs av.it.: 10.9
|
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thresh= 3.838E-10 alpha_mix = 0.700 |ddv_scf|^2 = 4.197E-16
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iter # 13 total cpu time : 93.2 secs av.it.: 11.0
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thresh= 2.049E-10 alpha_mix = 0.700 |ddv_scf|^2 = 3.695E-17
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iter # 14 total cpu time : 93.4 secs av.it.: 11.2
|
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thresh= 6.079E-11 alpha_mix = 0.700 |ddv_scf|^2 = 5.959E-18
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iter # 15 total cpu time : 93.5 secs av.it.: 11.2
|
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thresh= 2.441E-11 alpha_mix = 0.700 |ddv_scf|^2 = 2.059E-18
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iter # 16 total cpu time : 93.7 secs av.it.: 11.2
|
|
thresh= 1.435E-11 alpha_mix = 0.700 |ddv_scf|^2 = 7.631E-19
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iq = 7 iwann = 1 rPi_q = 0.01360225 0.00000001 uPi_q = 0.05039113 -0.00000000 SH_q = 0.03348628 -0.00000000
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Start linear response calculation for the wannier # 2 spin = 1
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iter # 1 total cpu time : 93.9 secs av.it.: 11.8
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thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.249E-06
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iter # 2 total cpu time : 94.0 secs av.it.: 11.9
|
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thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.836E-06
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iter # 3 total cpu time : 94.2 secs av.it.: 11.9
|
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thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.043E-08
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|
iter # 4 total cpu time : 94.3 secs av.it.: 9.9
|
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thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.122E-10
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iter # 5 total cpu time : 94.4 secs av.it.: 10.1
|
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thresh= 1.059E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.279E-11
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iter # 6 total cpu time : 94.6 secs av.it.: 10.1
|
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thresh= 5.726E-08 alpha_mix = 0.700 |ddv_scf|^2 = 8.944E-12
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iter # 7 total cpu time : 94.8 secs av.it.: 10.8
|
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thresh= 2.991E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.018E-12
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iter # 8 total cpu time : 94.9 secs av.it.: 10.8
|
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thresh= 1.009E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.666E-13
|
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|
|
iter # 9 total cpu time : 95.1 secs av.it.: 11.1
|
|
thresh= 6.054E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.915E-13
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|
iter # 10 total cpu time : 95.3 secs av.it.: 10.3
|
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thresh= 5.399E-09 alpha_mix = 0.700 |ddv_scf|^2 = 3.100E-14
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iter # 11 total cpu time : 95.5 secs av.it.: 11.1
|
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thresh= 1.761E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.475E-15
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iter # 12 total cpu time : 95.6 secs av.it.: 11.0
|
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thresh= 3.840E-10 alpha_mix = 0.700 |ddv_scf|^2 = 4.204E-16
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iter # 13 total cpu time : 95.8 secs av.it.: 11.1
|
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thresh= 2.050E-10 alpha_mix = 0.700 |ddv_scf|^2 = 3.722E-17
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iter # 14 total cpu time : 96.0 secs av.it.: 11.2
|
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thresh= 6.101E-11 alpha_mix = 0.700 |ddv_scf|^2 = 6.726E-18
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iter # 15 total cpu time : 96.1 secs av.it.: 11.2
|
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thresh= 2.593E-11 alpha_mix = 0.700 |ddv_scf|^2 = 2.406E-18
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iter # 16 total cpu time : 96.3 secs av.it.: 11.1
|
|
thresh= 1.551E-11 alpha_mix = 0.700 |ddv_scf|^2 = 8.352E-19
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iq = 7 iwann = 2 rPi_q = 0.01360225 -0.00000000 uPi_q = 0.05039113 -0.00000000 SH_q = 0.03348628 0.00000000
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Start linear response calculation for the wannier # 3 spin = 1
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|
|
iter # 1 total cpu time : 96.4 secs av.it.: 11.9
|
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thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.249E-06
|
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|
iter # 2 total cpu time : 96.6 secs av.it.: 11.9
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.836E-06
|
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|
|
iter # 3 total cpu time : 96.7 secs av.it.: 11.9
|
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thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.043E-08
|
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|
|
iter # 4 total cpu time : 96.9 secs av.it.: 9.8
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.122E-10
|
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|
iter # 5 total cpu time : 97.0 secs av.it.: 10.1
|
|
thresh= 1.059E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.279E-11
|
|
|
|
iter # 6 total cpu time : 97.1 secs av.it.: 10.1
|
|
thresh= 5.727E-08 alpha_mix = 0.700 |ddv_scf|^2 = 8.944E-12
|
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|
|
iter # 7 total cpu time : 97.2 secs av.it.: 10.8
|
|
thresh= 2.991E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.018E-12
|
|
|
|
iter # 8 total cpu time : 97.3 secs av.it.: 10.8
|
|
thresh= 1.009E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.665E-13
|
|
|
|
iter # 9 total cpu time : 97.4 secs av.it.: 11.2
|
|
thresh= 6.054E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.914E-13
|
|
|
|
iter # 10 total cpu time : 97.6 secs av.it.: 10.3
|
|
thresh= 5.398E-09 alpha_mix = 0.700 |ddv_scf|^2 = 3.100E-14
|
|
|
|
iter # 11 total cpu time : 97.8 secs av.it.: 11.2
|
|
thresh= 1.761E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.473E-15
|
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|
|
iter # 12 total cpu time : 97.9 secs av.it.: 11.1
|
|
thresh= 3.838E-10 alpha_mix = 0.700 |ddv_scf|^2 = 4.206E-16
|
|
|
|
iter # 13 total cpu time : 98.1 secs av.it.: 11.1
|
|
thresh= 2.051E-10 alpha_mix = 0.700 |ddv_scf|^2 = 3.777E-17
|
|
|
|
iter # 14 total cpu time : 98.2 secs av.it.: 11.2
|
|
thresh= 6.145E-11 alpha_mix = 0.700 |ddv_scf|^2 = 8.253E-18
|
|
|
|
iter # 15 total cpu time : 98.4 secs av.it.: 11.1
|
|
thresh= 2.873E-11 alpha_mix = 0.700 |ddv_scf|^2 = 2.795E-18
|
|
|
|
iter # 16 total cpu time : 98.5 secs av.it.: 11.1
|
|
thresh= 1.672E-11 alpha_mix = 0.700 |ddv_scf|^2 = 8.867E-19
|
|
|
|
iq = 7 iwann = 3 rPi_q = 0.01360226 -0.00000000 uPi_q = 0.05039113 -0.00000000 SH_q = 0.03348628 0.00000000
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|
Start linear response calculation for the wannier # 4 spin = 1
|
|
|
|
iter # 1 total cpu time : 98.7 secs av.it.: 11.9
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.249E-06
|
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|
|
iter # 2 total cpu time : 98.8 secs av.it.: 11.9
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.836E-06
|
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|
|
iter # 3 total cpu time : 99.0 secs av.it.: 11.9
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.043E-08
|
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|
|
iter # 4 total cpu time : 99.1 secs av.it.: 9.8
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.122E-10
|
|
|
|
iter # 5 total cpu time : 99.2 secs av.it.: 10.1
|
|
thresh= 1.059E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.279E-11
|
|
|
|
iter # 6 total cpu time : 99.3 secs av.it.: 10.1
|
|
thresh= 5.726E-08 alpha_mix = 0.700 |ddv_scf|^2 = 8.943E-12
|
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|
|
iter # 7 total cpu time : 99.4 secs av.it.: 10.8
|
|
thresh= 2.990E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.018E-12
|
|
|
|
iter # 8 total cpu time : 99.6 secs av.it.: 10.8
|
|
thresh= 1.009E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.666E-13
|
|
|
|
iter # 9 total cpu time : 99.8 secs av.it.: 11.2
|
|
thresh= 6.055E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.915E-13
|
|
|
|
iter # 10 total cpu time : 99.9 secs av.it.: 10.4
|
|
thresh= 5.399E-09 alpha_mix = 0.700 |ddv_scf|^2 = 3.100E-14
|
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|
|
iter # 11 total cpu time : 100.1 secs av.it.: 11.2
|
|
thresh= 1.761E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.475E-15
|
|
|
|
iter # 12 total cpu time : 100.2 secs av.it.: 11.1
|
|
thresh= 3.841E-10 alpha_mix = 0.700 |ddv_scf|^2 = 4.212E-16
|
|
|
|
iter # 13 total cpu time : 100.4 secs av.it.: 11.2
|
|
thresh= 2.052E-10 alpha_mix = 0.700 |ddv_scf|^2 = 3.781E-17
|
|
|
|
iter # 14 total cpu time : 100.6 secs av.it.: 11.2
|
|
thresh= 6.149E-11 alpha_mix = 0.700 |ddv_scf|^2 = 8.364E-18
|
|
|
|
iter # 15 total cpu time : 100.7 secs av.it.: 11.1
|
|
thresh= 2.892E-11 alpha_mix = 0.700 |ddv_scf|^2 = 2.813E-18
|
|
|
|
iter # 16 total cpu time : 100.9 secs av.it.: 11.1
|
|
thresh= 1.677E-11 alpha_mix = 0.700 |ddv_scf|^2 = 8.892E-19
|
|
|
|
iq = 7 iwann = 4 rPi_q = 0.01360226 0.00000000 uPi_q = 0.05039113 -0.00000000 SH_q = 0.03348628 -0.00000000
|
|
|
|
Start linear response calculation for the wannier # 5 spin = 1
|
|
|
|
iter # 1 total cpu time : 101.0 secs av.it.: 11.3
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.177E-07
|
|
|
|
iter # 2 total cpu time : 101.1 secs av.it.: 11.8
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.231E-06
|
|
|
|
iter # 3 total cpu time : 101.3 secs av.it.: 11.2
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.951E-09
|
|
|
|
iter # 4 total cpu time : 101.4 secs av.it.: 9.9
|
|
thresh= 5.432E-07 alpha_mix = 0.700 |ddv_scf|^2 = 8.894E-11
|
|
|
|
iter # 5 total cpu time : 101.6 secs av.it.: 10.8
|
|
thresh= 9.431E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.777E-11
|
|
|
|
iter # 6 total cpu time : 101.7 secs av.it.: 11.2
|
|
thresh= 5.269E-08 alpha_mix = 0.700 |ddv_scf|^2 = 7.690E-12
|
|
|
|
iter # 7 total cpu time : 101.9 secs av.it.: 10.8
|
|
thresh= 2.773E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.556E-12
|
|
|
|
iter # 8 total cpu time : 102.0 secs av.it.: 11.6
|
|
thresh= 1.599E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.512E-13
|
|
|
|
iter # 9 total cpu time : 102.1 secs av.it.: 10.9
|
|
thresh= 5.926E-09 alpha_mix = 0.700 |ddv_scf|^2 = 4.770E-13
|
|
|
|
iter # 10 total cpu time : 102.2 secs av.it.: 10.6
|
|
thresh= 6.907E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.333E-14
|
|
|
|
iter # 11 total cpu time : 102.3 secs av.it.: 11.2
|
|
thresh= 1.154E-09 alpha_mix = 0.700 |ddv_scf|^2 = 3.291E-15
|
|
|
|
iter # 12 total cpu time : 102.5 secs av.it.: 11.2
|
|
thresh= 5.737E-10 alpha_mix = 0.700 |ddv_scf|^2 = 6.067E-16
|
|
|
|
iter # 13 total cpu time : 102.6 secs av.it.: 11.2
|
|
thresh= 2.463E-10 alpha_mix = 0.700 |ddv_scf|^2 = 2.341E-16
|
|
|
|
iter # 14 total cpu time : 102.8 secs av.it.: 10.9
|
|
thresh= 1.530E-10 alpha_mix = 0.700 |ddv_scf|^2 = 2.809E-17
|
|
|
|
iter # 15 total cpu time : 102.9 secs av.it.: 11.2
|
|
thresh= 5.300E-11 alpha_mix = 0.700 |ddv_scf|^2 = 1.504E-17
|
|
|
|
iter # 16 total cpu time : 103.1 secs av.it.: 11.2
|
|
thresh= 3.878E-11 alpha_mix = 0.700 |ddv_scf|^2 = 4.461E-18
|
|
|
|
iter # 17 total cpu time : 103.2 secs av.it.: 11.0
|
|
thresh= 2.112E-11 alpha_mix = 0.700 |ddv_scf|^2 = 1.748E-18
|
|
|
|
iter # 18 total cpu time : 103.4 secs av.it.: 11.1
|
|
thresh= 1.322E-11 alpha_mix = 0.700 |ddv_scf|^2 = 4.363E-19
|
|
|
|
iq = 7 iwann = 5 rPi_q = 0.00155987 0.00000000 uPi_q = 0.01121127 -0.00000000 SH_q = 0.00950652 -0.00000000
|
|
|
|
Start linear response calculation for the wannier # 6 spin = 1
|
|
|
|
iter # 1 total cpu time : 103.5 secs av.it.: 11.4
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.177E-07
|
|
|
|
iter # 2 total cpu time : 103.7 secs av.it.: 11.9
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.231E-06
|
|
|
|
iter # 3 total cpu time : 103.8 secs av.it.: 11.1
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.951E-09
|
|
|
|
iter # 4 total cpu time : 104.0 secs av.it.: 9.9
|
|
thresh= 5.432E-07 alpha_mix = 0.700 |ddv_scf|^2 = 8.893E-11
|
|
|
|
iter # 5 total cpu time : 104.1 secs av.it.: 10.8
|
|
thresh= 9.431E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.777E-11
|
|
|
|
iter # 6 total cpu time : 104.2 secs av.it.: 11.2
|
|
thresh= 5.269E-08 alpha_mix = 0.700 |ddv_scf|^2 = 7.690E-12
|
|
|
|
iter # 7 total cpu time : 104.3 secs av.it.: 10.8
|
|
thresh= 2.773E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.556E-12
|
|
|
|
iter # 8 total cpu time : 104.5 secs av.it.: 11.6
|
|
thresh= 1.599E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.513E-13
|
|
|
|
iter # 9 total cpu time : 104.7 secs av.it.: 11.0
|
|
thresh= 5.927E-09 alpha_mix = 0.700 |ddv_scf|^2 = 4.771E-13
|
|
|
|
iter # 10 total cpu time : 104.9 secs av.it.: 10.6
|
|
thresh= 6.907E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.333E-14
|
|
|
|
iter # 11 total cpu time : 105.1 secs av.it.: 11.2
|
|
thresh= 1.154E-09 alpha_mix = 0.700 |ddv_scf|^2 = 3.291E-15
|
|
|
|
iter # 12 total cpu time : 105.3 secs av.it.: 11.2
|
|
thresh= 5.736E-10 alpha_mix = 0.700 |ddv_scf|^2 = 6.050E-16
|
|
|
|
iter # 13 total cpu time : 105.5 secs av.it.: 11.2
|
|
thresh= 2.460E-10 alpha_mix = 0.700 |ddv_scf|^2 = 2.337E-16
|
|
|
|
iter # 14 total cpu time : 105.7 secs av.it.: 10.9
|
|
thresh= 1.529E-10 alpha_mix = 0.700 |ddv_scf|^2 = 2.810E-17
|
|
|
|
iter # 15 total cpu time : 105.9 secs av.it.: 11.2
|
|
thresh= 5.301E-11 alpha_mix = 0.700 |ddv_scf|^2 = 1.506E-17
|
|
|
|
iter # 16 total cpu time : 106.0 secs av.it.: 11.2
|
|
thresh= 3.881E-11 alpha_mix = 0.700 |ddv_scf|^2 = 4.456E-18
|
|
|
|
iter # 17 total cpu time : 106.3 secs av.it.: 11.1
|
|
thresh= 2.111E-11 alpha_mix = 0.700 |ddv_scf|^2 = 1.749E-18
|
|
|
|
iter # 18 total cpu time : 106.5 secs av.it.: 11.1
|
|
thresh= 1.323E-11 alpha_mix = 0.700 |ddv_scf|^2 = 4.367E-19
|
|
|
|
iq = 7 iwann = 6 rPi_q = 0.00155986 -0.00000000 uPi_q = 0.01121123 0.00000000 SH_q = 0.00950649 -0.00000000
|
|
|
|
Start linear response calculation for the wannier # 7 spin = 1
|
|
|
|
iter # 1 total cpu time : 106.7 secs av.it.: 11.4
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.177E-07
|
|
|
|
iter # 2 total cpu time : 106.9 secs av.it.: 11.9
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.231E-06
|
|
|
|
iter # 3 total cpu time : 107.0 secs av.it.: 11.1
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.951E-09
|
|
|
|
iter # 4 total cpu time : 107.2 secs av.it.: 9.9
|
|
thresh= 5.432E-07 alpha_mix = 0.700 |ddv_scf|^2 = 8.894E-11
|
|
|
|
iter # 5 total cpu time : 107.3 secs av.it.: 10.8
|
|
thresh= 9.431E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.777E-11
|
|
|
|
iter # 6 total cpu time : 107.5 secs av.it.: 11.1
|
|
thresh= 5.269E-08 alpha_mix = 0.700 |ddv_scf|^2 = 7.690E-12
|
|
|
|
iter # 7 total cpu time : 107.6 secs av.it.: 10.8
|
|
thresh= 2.773E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.556E-12
|
|
|
|
iter # 8 total cpu time : 107.8 secs av.it.: 11.6
|
|
thresh= 1.599E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.513E-13
|
|
|
|
iter # 9 total cpu time : 108.0 secs av.it.: 11.0
|
|
thresh= 5.927E-09 alpha_mix = 0.700 |ddv_scf|^2 = 4.771E-13
|
|
|
|
iter # 10 total cpu time : 108.2 secs av.it.: 10.6
|
|
thresh= 6.907E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.333E-14
|
|
|
|
iter # 11 total cpu time : 108.4 secs av.it.: 11.2
|
|
thresh= 1.155E-09 alpha_mix = 0.700 |ddv_scf|^2 = 3.290E-15
|
|
|
|
iter # 12 total cpu time : 108.6 secs av.it.: 11.2
|
|
thresh= 5.736E-10 alpha_mix = 0.700 |ddv_scf|^2 = 6.043E-16
|
|
|
|
iter # 13 total cpu time : 108.7 secs av.it.: 11.2
|
|
thresh= 2.458E-10 alpha_mix = 0.700 |ddv_scf|^2 = 2.336E-16
|
|
|
|
iter # 14 total cpu time : 108.9 secs av.it.: 10.9
|
|
thresh= 1.528E-10 alpha_mix = 0.700 |ddv_scf|^2 = 2.812E-17
|
|
|
|
iter # 15 total cpu time : 109.1 secs av.it.: 11.2
|
|
thresh= 5.302E-11 alpha_mix = 0.700 |ddv_scf|^2 = 1.507E-17
|
|
|
|
iter # 16 total cpu time : 109.2 secs av.it.: 11.2
|
|
thresh= 3.882E-11 alpha_mix = 0.700 |ddv_scf|^2 = 4.457E-18
|
|
|
|
iter # 17 total cpu time : 109.3 secs av.it.: 11.1
|
|
thresh= 2.111E-11 alpha_mix = 0.700 |ddv_scf|^2 = 1.752E-18
|
|
|
|
iter # 18 total cpu time : 109.5 secs av.it.: 11.1
|
|
thresh= 1.323E-11 alpha_mix = 0.700 |ddv_scf|^2 = 4.376E-19
|
|
|
|
iq = 7 iwann = 7 rPi_q = 0.00155987 -0.00000000 uPi_q = 0.01121128 0.00000000 SH_q = 0.00950652 0.00000000
|
|
|
|
Start linear response calculation for the wannier # 8 spin = 1
|
|
|
|
iter # 1 total cpu time : 109.7 secs av.it.: 11.3
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.177E-07
|
|
|
|
iter # 2 total cpu time : 109.9 secs av.it.: 11.8
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.231E-06
|
|
|
|
iter # 3 total cpu time : 110.0 secs av.it.: 11.2
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.951E-09
|
|
|
|
iter # 4 total cpu time : 110.2 secs av.it.: 9.9
|
|
thresh= 5.432E-07 alpha_mix = 0.700 |ddv_scf|^2 = 8.894E-11
|
|
|
|
iter # 5 total cpu time : 110.4 secs av.it.: 10.8
|
|
thresh= 9.431E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.777E-11
|
|
|
|
iter # 6 total cpu time : 110.6 secs av.it.: 11.2
|
|
thresh= 5.269E-08 alpha_mix = 0.700 |ddv_scf|^2 = 7.690E-12
|
|
|
|
iter # 7 total cpu time : 110.8 secs av.it.: 10.8
|
|
thresh= 2.773E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.556E-12
|
|
|
|
iter # 8 total cpu time : 111.0 secs av.it.: 11.6
|
|
thresh= 1.599E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.512E-13
|
|
|
|
iter # 9 total cpu time : 111.2 secs av.it.: 10.9
|
|
thresh= 5.926E-09 alpha_mix = 0.700 |ddv_scf|^2 = 4.770E-13
|
|
|
|
iter # 10 total cpu time : 111.4 secs av.it.: 10.6
|
|
thresh= 6.907E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.333E-14
|
|
|
|
iter # 11 total cpu time : 111.5 secs av.it.: 11.2
|
|
thresh= 1.154E-09 alpha_mix = 0.700 |ddv_scf|^2 = 3.294E-15
|
|
|
|
iter # 12 total cpu time : 111.7 secs av.it.: 11.2
|
|
thresh= 5.740E-10 alpha_mix = 0.700 |ddv_scf|^2 = 6.100E-16
|
|
|
|
iter # 13 total cpu time : 111.9 secs av.it.: 11.2
|
|
thresh= 2.470E-10 alpha_mix = 0.700 |ddv_scf|^2 = 2.348E-16
|
|
|
|
iter # 14 total cpu time : 112.0 secs av.it.: 10.9
|
|
thresh= 1.532E-10 alpha_mix = 0.700 |ddv_scf|^2 = 2.803E-17
|
|
|
|
iter # 15 total cpu time : 112.1 secs av.it.: 11.2
|
|
thresh= 5.294E-11 alpha_mix = 0.700 |ddv_scf|^2 = 1.499E-17
|
|
|
|
iter # 16 total cpu time : 112.3 secs av.it.: 11.2
|
|
thresh= 3.872E-11 alpha_mix = 0.700 |ddv_scf|^2 = 4.459E-18
|
|
|
|
iter # 17 total cpu time : 112.4 secs av.it.: 11.0
|
|
thresh= 2.112E-11 alpha_mix = 0.700 |ddv_scf|^2 = 1.740E-18
|
|
|
|
iter # 18 total cpu time : 112.6 secs av.it.: 11.1
|
|
thresh= 1.319E-11 alpha_mix = 0.700 |ddv_scf|^2 = 4.333E-19
|
|
|
|
iq = 7 iwann = 8 rPi_q = 0.00155986 0.00000000 uPi_q = 0.01121125 -0.00000000 SH_q = 0.00950650 0.00000000
|
|
|
|
|
|
==============================================================================
|
|
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
|
|
|
|
|
|
Parallelization info
|
|
--------------------
|
|
sticks: dense smooth PW G-vecs: dense smooth PW
|
|
Min 73 73 27 821 821 186
|
|
Max 74 74 28 823 823 189
|
|
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= PBE
|
|
( 1 4 3 4 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/nicola/Scrivania/CODES/git/q-e-kcw/pseudo/Si_ONCV_PBE-1.0.upf
|
|
MD5 check sum: 2de5a83d12544a9ea852f39b88f19b1f
|
|
Pseudo is Norm-conserving, Zval = 4.0
|
|
Generated using ONCVPSP code by D. R. Hamann
|
|
Using radial grid of 602 points, 4 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 0
|
|
l(3) = 1
|
|
l(4) = 1
|
|
|
|
atomic species valence mass pseudopotential
|
|
Si 4.00 28.08500 Si( 1.00)
|
|
|
|
Starting magnetic structure
|
|
atomic species magnetization
|
|
Si 0.000
|
|
|
|
48 Sym. Ops., with 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) = ( -1.0000000 1.0000000 0.0000000), wk = 0.0000000
|
|
k( 5) = ( 0.5000000 0.5000000 0.5000000), wk = 0.1250000
|
|
k( 6) = ( 0.0000000 1.0000000 1.0000000), wk = 0.0000000
|
|
k( 7) = ( 0.0000000 1.0000000 0.0000000), 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) = ( -1.0000000 0.0000000 1.0000000), 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
|
|
k( 13) = ( 0.0000000 0.0000000 1.0000000), wk = 0.1250000
|
|
k( 14) = ( -0.5000000 0.5000000 1.5000000), wk = 0.0000000
|
|
k( 15) = ( -0.5000000 0.5000000 0.5000000), wk = 0.1250000
|
|
k( 16) = ( -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 > 0.86 MB
|
|
|
|
Estimated total dynamical RAM > 3.45 MB
|
|
|
|
The potential is recalculated from file :
|
|
/home/nicola/Scrivania/CODES/git/q-e-kcw/tempdir/kcw/q8/Si.save/charge-density
|
|
|
|
Starting wfcs are 0 atomic + 7 random wfcs
|
|
|
|
Band Structure Calculation
|
|
Davidson diagonalization with overlap
|
|
|
|
ethr = 1.25E-10, avg # of iterations = 22.7
|
|
|
|
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):
|
|
|
|
-5.4905 6.5463 6.5463 6.5463 8.9866 8.9866 8.9866
|
|
|
|
k =-0.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.1401 -0.5116 5.3079 5.3079 8.0305 9.7641 9.7641
|
|
|
|
k =-0.5000 0.5000-0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.1401 -0.5116 5.3079 5.3079 8.0305 9.7641 9.7641
|
|
|
|
k =-1.0000 1.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.3252 -1.3252 3.6152 3.6152 7.1423 7.1423 16.6030
|
|
|
|
k = 0.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.1401 -0.5116 5.3079 5.3079 8.0305 9.7641 9.7641
|
|
|
|
k = 0.0000 1.0000 1.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.3252 -1.3252 3.6152 3.6152 7.1423 7.1423 16.6030
|
|
|
|
k = 0.0000 1.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.3252 -1.3252 3.6152 3.6152 7.1423 7.1423 16.6030
|
|
|
|
k =-0.5000 1.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.1401 -0.5116 5.3079 5.3079 8.0305 9.7641 9.7641
|
|
|
|
k =-0.5000-0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.1401 -0.5116 5.3079 5.3079 8.0305 9.7641 9.7641
|
|
|
|
k =-1.0000 0.0000 1.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.3252 -1.3252 3.6152 3.6152 7.1423 7.1423 16.6030
|
|
|
|
k =-1.0000 0.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.3252 -1.3252 3.6152 3.6152 7.1423 7.1423 16.6030
|
|
|
|
k =-1.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.1401 -0.5116 5.3079 5.3079 8.0305 9.7641 9.7641
|
|
|
|
k = 0.0000 0.0000 1.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.3252 -1.3252 3.6152 3.6152 7.1423 7.1423 16.6030
|
|
|
|
k =-0.5000 0.5000 1.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.1401 -0.5116 5.3079 5.3079 8.0305 9.7641 9.7641
|
|
|
|
k =-0.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.1401 -0.5116 5.3079 5.3079 8.0305 9.7641 9.7641
|
|
|
|
k =-1.0000 1.0000 1.0000 ( 411 PWs) bands (ev):
|
|
|
|
-5.4905 6.5463 6.5463 6.5463 8.9866 8.9866 8.9866
|
|
|
|
------ SPIN DOWN ----------
|
|
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 411 PWs) bands (ev):
|
|
|
|
-5.4905 6.5463 6.5463 6.5463 8.9866 8.9866 8.9866
|
|
|
|
k =-0.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.1401 -0.5116 5.3079 5.3079 8.0305 9.7641 9.7641
|
|
|
|
k =-0.5000 0.5000-0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.1401 -0.5116 5.3079 5.3079 8.0305 9.7641 9.7641
|
|
|
|
k =-1.0000 1.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.3252 -1.3252 3.6152 3.6152 7.1423 7.1423 16.6030
|
|
|
|
k = 0.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.1401 -0.5116 5.3079 5.3079 8.0305 9.7641 9.7641
|
|
|
|
k = 0.0000 1.0000 1.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.3252 -1.3252 3.6152 3.6152 7.1423 7.1423 16.6030
|
|
|
|
k = 0.0000 1.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.3252 -1.3252 3.6152 3.6152 7.1423 7.1423 16.6030
|
|
|
|
k =-0.5000 1.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.1401 -0.5116 5.3079 5.3079 8.0305 9.7641 9.7641
|
|
|
|
k =-0.5000-0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.1401 -0.5116 5.3079 5.3079 8.0305 9.7641 9.7641
|
|
|
|
k =-1.0000 0.0000 1.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.3252 -1.3252 3.6152 3.6152 7.1423 7.1423 16.6030
|
|
|
|
k =-1.0000 0.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.3252 -1.3252 3.6152 3.6152 7.1423 7.1423 16.6030
|
|
|
|
k =-1.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.1401 -0.5116 5.3079 5.3079 8.0305 9.7641 9.7641
|
|
|
|
k = 0.0000 0.0000 1.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.3252 -1.3252 3.6152 3.6152 7.1423 7.1423 16.6030
|
|
|
|
k =-0.5000 0.5000 1.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.1401 -0.5116 5.3079 5.3079 8.0305 9.7641 9.7641
|
|
|
|
k =-0.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.1401 -0.5116 5.3079 5.3079 8.0305 9.7641 9.7641
|
|
|
|
k =-1.0000 1.0000 1.0000 ( 411 PWs) bands (ev):
|
|
|
|
-5.4905 6.5463 6.5463 6.5463 8.9866 8.9866 8.9866
|
|
|
|
highest occupied, lowest unoccupied level (ev): 6.5463 7.1423
|
|
|
|
Writing all to output data dir /home/nicola/Scrivania/CODES/git/q-e-kcw/tempdir/kcw/q8/Si.save/
|
|
|
|
INFO: NSCF calculation DONE
|
|
|
|
INFO: kcw_q initialization DONE
|
|
|
|
weight = 8 0.12500000
|
|
|
|
Start linear response calculation for the wannier # 1 spin = 1
|
|
|
|
iter # 1 total cpu time : 113.8 secs av.it.: 12.0
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.695E-06
|
|
|
|
iter # 2 total cpu time : 114.0 secs av.it.: 12.0
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.703E-06
|
|
|
|
iter # 3 total cpu time : 114.1 secs av.it.: 11.7
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.141E-10
|
|
|
|
iter # 4 total cpu time : 114.2 secs av.it.: 10.1
|
|
thresh= 2.672E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.982E-11
|
|
|
|
iter # 5 total cpu time : 114.4 secs av.it.: 10.4
|
|
thresh= 5.460E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.165E-12
|
|
|
|
iter # 6 total cpu time : 114.5 secs av.it.: 11.2
|
|
thresh= 2.041E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.294E-13
|
|
|
|
iter # 7 total cpu time : 114.7 secs av.it.: 11.2
|
|
thresh= 4.789E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.647E-14
|
|
|
|
iter # 8 total cpu time : 114.9 secs av.it.: 11.6
|
|
thresh= 1.283E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.186E-14
|
|
|
|
iter # 9 total cpu time : 115.1 secs av.it.: 10.6
|
|
thresh= 1.089E-09 alpha_mix = 0.700 |ddv_scf|^2 = 4.988E-15
|
|
|
|
iter # 10 total cpu time : 115.2 secs av.it.: 10.6
|
|
thresh= 7.063E-10 alpha_mix = 0.700 |ddv_scf|^2 = 1.294E-16
|
|
|
|
iter # 11 total cpu time : 115.4 secs av.it.: 10.9
|
|
thresh= 1.137E-10 alpha_mix = 0.700 |ddv_scf|^2 = 2.541E-17
|
|
|
|
iter # 12 total cpu time : 115.6 secs av.it.: 11.4
|
|
thresh= 5.040E-11 alpha_mix = 0.700 |ddv_scf|^2 = 3.379E-18
|
|
|
|
iter # 13 total cpu time : 115.8 secs av.it.: 11.1
|
|
thresh= 1.838E-11 alpha_mix = 0.700 |ddv_scf|^2 = 1.225E-18
|
|
|
|
iter # 14 total cpu time : 116.0 secs av.it.: 11.2
|
|
thresh= 1.107E-11 alpha_mix = 0.700 |ddv_scf|^2 = 2.843E-19
|
|
|
|
iq = 8 iwann = 1 rPi_q = 0.02399307 0.00000000 uPi_q = 0.06425904 -0.00000000 SH_q = 0.04055506 -0.00000000
|
|
|
|
Start linear response calculation for the wannier # 2 spin = 1
|
|
|
|
iter # 1 total cpu time : 116.2 secs av.it.: 12.0
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.695E-06
|
|
|
|
iter # 2 total cpu time : 116.4 secs av.it.: 12.0
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.703E-06
|
|
|
|
iter # 3 total cpu time : 116.6 secs av.it.: 11.6
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.142E-10
|
|
|
|
iter # 4 total cpu time : 116.7 secs av.it.: 10.1
|
|
thresh= 2.672E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.982E-11
|
|
|
|
iter # 5 total cpu time : 116.9 secs av.it.: 10.4
|
|
thresh= 5.460E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.165E-12
|
|
|
|
iter # 6 total cpu time : 117.0 secs av.it.: 11.2
|
|
thresh= 2.041E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.293E-13
|
|
|
|
iter # 7 total cpu time : 117.2 secs av.it.: 11.0
|
|
thresh= 4.789E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.604E-14
|
|
|
|
iter # 8 total cpu time : 117.3 secs av.it.: 11.5
|
|
thresh= 1.266E-09 alpha_mix = 0.700 |ddv_scf|^2 = 5.875E-15
|
|
|
|
iter # 9 total cpu time : 117.6 secs av.it.: 10.6
|
|
thresh= 7.665E-10 alpha_mix = 0.700 |ddv_scf|^2 = 6.212E-15
|
|
|
|
iter # 10 total cpu time : 117.7 secs av.it.: 10.6
|
|
thresh= 7.881E-10 alpha_mix = 0.700 |ddv_scf|^2 = 1.041E-16
|
|
|
|
iter # 11 total cpu time : 118.0 secs av.it.: 11.1
|
|
thresh= 1.020E-10 alpha_mix = 0.700 |ddv_scf|^2 = 1.802E-17
|
|
|
|
iter # 12 total cpu time : 118.1 secs av.it.: 11.2
|
|
thresh= 4.245E-11 alpha_mix = 0.700 |ddv_scf|^2 = 2.053E-18
|
|
|
|
iter # 13 total cpu time : 118.4 secs av.it.: 11.3
|
|
thresh= 1.433E-11 alpha_mix = 0.700 |ddv_scf|^2 = 7.338E-19
|
|
|
|
iq = 8 iwann = 2 rPi_q = 0.02399305 0.00000000 uPi_q = 0.06425904 -0.00000000 SH_q = 0.04055506 -0.00000000
|
|
|
|
Start linear response calculation for the wannier # 3 spin = 1
|
|
|
|
iter # 1 total cpu time : 118.6 secs av.it.: 12.0
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.695E-06
|
|
|
|
iter # 2 total cpu time : 118.8 secs av.it.: 12.0
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.703E-06
|
|
|
|
iter # 3 total cpu time : 119.0 secs av.it.: 11.7
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.141E-10
|
|
|
|
iter # 4 total cpu time : 119.1 secs av.it.: 9.9
|
|
thresh= 2.672E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.982E-11
|
|
|
|
iter # 5 total cpu time : 119.3 secs av.it.: 10.5
|
|
thresh= 5.460E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.165E-12
|
|
|
|
iter # 6 total cpu time : 119.4 secs av.it.: 11.2
|
|
thresh= 2.041E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.294E-13
|
|
|
|
iter # 7 total cpu time : 119.5 secs av.it.: 11.1
|
|
thresh= 4.789E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.647E-14
|
|
|
|
iter # 8 total cpu time : 119.7 secs av.it.: 11.6
|
|
thresh= 1.283E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.183E-14
|
|
|
|
iter # 9 total cpu time : 119.9 secs av.it.: 10.6
|
|
thresh= 1.088E-09 alpha_mix = 0.700 |ddv_scf|^2 = 4.992E-15
|
|
|
|
iter # 10 total cpu time : 120.1 secs av.it.: 10.6
|
|
thresh= 7.065E-10 alpha_mix = 0.700 |ddv_scf|^2 = 1.293E-16
|
|
|
|
iter # 11 total cpu time : 120.3 secs av.it.: 11.0
|
|
thresh= 1.137E-10 alpha_mix = 0.700 |ddv_scf|^2 = 2.540E-17
|
|
|
|
iter # 12 total cpu time : 120.4 secs av.it.: 11.4
|
|
thresh= 5.040E-11 alpha_mix = 0.700 |ddv_scf|^2 = 3.389E-18
|
|
|
|
iter # 13 total cpu time : 120.6 secs av.it.: 11.2
|
|
thresh= 1.841E-11 alpha_mix = 0.700 |ddv_scf|^2 = 1.229E-18
|
|
|
|
iter # 14 total cpu time : 120.8 secs av.it.: 11.2
|
|
thresh= 1.108E-11 alpha_mix = 0.700 |ddv_scf|^2 = 2.849E-19
|
|
|
|
iq = 8 iwann = 3 rPi_q = 0.02399307 0.00000000 uPi_q = 0.06425904 0.00000000 SH_q = 0.04055506 0.00000000
|
|
|
|
Start linear response calculation for the wannier # 4 spin = 1
|
|
|
|
iter # 1 total cpu time : 121.0 secs av.it.: 11.8
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.442E-05
|
|
|
|
iter # 2 total cpu time : 121.2 secs av.it.: 12.4
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.029E-05
|
|
|
|
iter # 3 total cpu time : 121.4 secs av.it.: 12.0
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.337E-09
|
|
|
|
iter # 4 total cpu time : 121.6 secs av.it.: 10.4
|
|
thresh= 3.656E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.417E-10
|
|
|
|
iter # 5 total cpu time : 121.7 secs av.it.: 10.5
|
|
thresh= 1.191E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.034E-11
|
|
|
|
iter # 6 total cpu time : 121.9 secs av.it.: 11.0
|
|
thresh= 4.510E-08 alpha_mix = 0.700 |ddv_scf|^2 = 8.079E-13
|
|
|
|
iter # 7 total cpu time : 122.0 secs av.it.: 11.0
|
|
thresh= 8.988E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.003E-13
|
|
|
|
iter # 8 total cpu time : 122.2 secs av.it.: 11.0
|
|
thresh= 3.167E-09 alpha_mix = 0.700 |ddv_scf|^2 = 6.962E-15
|
|
|
|
iter # 9 total cpu time : 122.3 secs av.it.: 10.9
|
|
thresh= 8.344E-10 alpha_mix = 0.700 |ddv_scf|^2 = 3.232E-15
|
|
|
|
iter # 10 total cpu time : 122.4 secs av.it.: 10.9
|
|
thresh= 5.685E-10 alpha_mix = 0.700 |ddv_scf|^2 = 1.418E-15
|
|
|
|
iter # 11 total cpu time : 122.6 secs av.it.: 10.2
|
|
thresh= 3.766E-10 alpha_mix = 0.700 |ddv_scf|^2 = 5.508E-16
|
|
|
|
iter # 12 total cpu time : 122.8 secs av.it.: 10.0
|
|
thresh= 2.347E-10 alpha_mix = 0.700 |ddv_scf|^2 = 2.687E-17
|
|
|
|
iter # 13 total cpu time : 122.9 secs av.it.: 10.5
|
|
thresh= 5.184E-11 alpha_mix = 0.700 |ddv_scf|^2 = 3.514E-18
|
|
|
|
iter # 14 total cpu time : 123.1 secs av.it.: 10.6
|
|
thresh= 1.875E-11 alpha_mix = 0.700 |ddv_scf|^2 = 9.686E-19
|
|
|
|
iq = 8 iwann = 4 rPi_q = 0.00970479 -0.00000000 uPi_q = 0.05904519 0.00000000 SH_q = 0.03769501 0.00000000
|
|
|
|
Start linear response calculation for the wannier # 5 spin = 1
|
|
|
|
iter # 1 total cpu time : 123.3 secs av.it.: 12.2
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.673E-06
|
|
|
|
iter # 2 total cpu time : 123.5 secs av.it.: 12.2
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.085E-06
|
|
|
|
iter # 3 total cpu time : 123.7 secs av.it.: 11.4
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.580E-11
|
|
|
|
iter # 4 total cpu time : 123.9 secs av.it.: 11.1
|
|
thresh= 9.788E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.993E-11
|
|
|
|
iter # 5 total cpu time : 124.1 secs av.it.: 11.6
|
|
thresh= 4.464E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.857E-11
|
|
|
|
iter # 6 total cpu time : 124.2 secs av.it.: 10.7
|
|
thresh= 4.309E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.370E-12
|
|
|
|
iter # 7 total cpu time : 124.3 secs av.it.: 11.1
|
|
thresh= 1.539E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.881E-13
|
|
|
|
iter # 8 total cpu time : 124.4 secs av.it.: 11.1
|
|
thresh= 4.337E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.640E-14
|
|
|
|
iter # 9 total cpu time : 124.7 secs av.it.: 11.2
|
|
thresh= 1.625E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.025E-15
|
|
|
|
iter # 10 total cpu time : 124.8 secs av.it.: 11.2
|
|
thresh= 3.201E-10 alpha_mix = 0.700 |ddv_scf|^2 = 1.372E-16
|
|
|
|
iter # 11 total cpu time : 125.0 secs av.it.: 11.2
|
|
thresh= 1.171E-10 alpha_mix = 0.700 |ddv_scf|^2 = 5.741E-17
|
|
|
|
iter # 12 total cpu time : 125.2 secs av.it.: 10.9
|
|
thresh= 7.577E-11 alpha_mix = 0.700 |ddv_scf|^2 = 6.966E-18
|
|
|
|
iter # 13 total cpu time : 125.4 secs av.it.: 11.6
|
|
thresh= 2.639E-11 alpha_mix = 0.700 |ddv_scf|^2 = 7.702E-18
|
|
|
|
iter # 14 total cpu time : 125.7 secs av.it.: 10.8
|
|
thresh= 2.775E-11 alpha_mix = 0.700 |ddv_scf|^2 = 1.808E-18
|
|
|
|
iter # 15 total cpu time : 125.8 secs av.it.: 11.1
|
|
thresh= 1.345E-11 alpha_mix = 0.700 |ddv_scf|^2 = 1.842E-19
|
|
|
|
iq = 8 iwann = 5 rPi_q = 0.00969091 0.00000000 uPi_q = 0.03050938 0.00000000 SH_q = 0.01956454 -0.00000000
|
|
|
|
Start linear response calculation for the wannier # 6 spin = 1
|
|
|
|
iter # 1 total cpu time : 126.1 secs av.it.: 11.2
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.787E-07
|
|
|
|
iter # 2 total cpu time : 126.3 secs av.it.: 11.4
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.225E-06
|
|
|
|
iter # 3 total cpu time : 126.5 secs av.it.: 10.9
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.017E-09
|
|
|
|
iter # 4 total cpu time : 126.7 secs av.it.: 10.1
|
|
thresh= 4.492E-07 alpha_mix = 0.700 |ddv_scf|^2 = 7.865E-11
|
|
|
|
iter # 5 total cpu time : 126.9 secs av.it.: 10.9
|
|
thresh= 8.868E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.767E-11
|
|
|
|
iter # 6 total cpu time : 127.1 secs av.it.: 11.0
|
|
thresh= 4.203E-08 alpha_mix = 0.700 |ddv_scf|^2 = 5.560E-13
|
|
|
|
iter # 7 total cpu time : 127.3 secs av.it.: 11.6
|
|
thresh= 7.457E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.552E-14
|
|
|
|
iter # 8 total cpu time : 127.4 secs av.it.: 11.4
|
|
thresh= 1.597E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.285E-14
|
|
|
|
iter # 9 total cpu time : 127.6 secs av.it.: 10.7
|
|
thresh= 1.133E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.042E-15
|
|
|
|
iter # 10 total cpu time : 127.7 secs av.it.: 11.2
|
|
thresh= 4.519E-10 alpha_mix = 0.700 |ddv_scf|^2 = 1.587E-15
|
|
|
|
iter # 11 total cpu time : 127.8 secs av.it.: 10.4
|
|
thresh= 3.984E-10 alpha_mix = 0.700 |ddv_scf|^2 = 6.432E-17
|
|
|
|
iter # 12 total cpu time : 127.9 secs av.it.: 11.5
|
|
thresh= 8.020E-11 alpha_mix = 0.700 |ddv_scf|^2 = 5.857E-18
|
|
|
|
iter # 13 total cpu time : 128.1 secs av.it.: 10.9
|
|
thresh= 2.420E-11 alpha_mix = 0.700 |ddv_scf|^2 = 2.753E-18
|
|
|
|
iter # 14 total cpu time : 128.3 secs av.it.: 10.6
|
|
thresh= 1.659E-11 alpha_mix = 0.700 |ddv_scf|^2 = 2.690E-18
|
|
|
|
iter # 15 total cpu time : 128.5 secs av.it.: 10.5
|
|
thresh= 1.640E-11 alpha_mix = 0.700 |ddv_scf|^2 = 7.186E-20
|
|
|
|
iq = 8 iwann = 6 rPi_q = -0.00070341 -0.00000000 uPi_q = 0.00503935 0.00000000 SH_q = 0.00609431 0.00000000
|
|
|
|
Start linear response calculation for the wannier # 7 spin = 1
|
|
|
|
iter # 1 total cpu time : 128.7 secs av.it.: 12.2
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.673E-06
|
|
|
|
iter # 2 total cpu time : 128.9 secs av.it.: 12.2
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.085E-06
|
|
|
|
iter # 3 total cpu time : 129.1 secs av.it.: 11.4
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.580E-11
|
|
|
|
iter # 4 total cpu time : 129.2 secs av.it.: 11.1
|
|
thresh= 9.788E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.992E-11
|
|
|
|
iter # 5 total cpu time : 129.4 secs av.it.: 11.6
|
|
thresh= 4.463E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.848E-11
|
|
|
|
iter # 6 total cpu time : 129.6 secs av.it.: 10.7
|
|
thresh= 4.299E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.376E-12
|
|
|
|
iter # 7 total cpu time : 129.8 secs av.it.: 10.9
|
|
thresh= 1.541E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.882E-13
|
|
|
|
iter # 8 total cpu time : 130.0 secs av.it.: 11.2
|
|
thresh= 4.338E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.640E-14
|
|
|
|
iter # 9 total cpu time : 130.2 secs av.it.: 11.3
|
|
thresh= 1.625E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.025E-15
|
|
|
|
iter # 10 total cpu time : 130.3 secs av.it.: 11.2
|
|
thresh= 3.201E-10 alpha_mix = 0.700 |ddv_scf|^2 = 1.372E-16
|
|
|
|
iter # 11 total cpu time : 130.4 secs av.it.: 11.2
|
|
thresh= 1.171E-10 alpha_mix = 0.700 |ddv_scf|^2 = 5.714E-17
|
|
|
|
iter # 12 total cpu time : 130.6 secs av.it.: 10.9
|
|
thresh= 7.559E-11 alpha_mix = 0.700 |ddv_scf|^2 = 6.407E-18
|
|
|
|
iter # 13 total cpu time : 130.7 secs av.it.: 11.6
|
|
thresh= 2.531E-11 alpha_mix = 0.700 |ddv_scf|^2 = 4.142E-18
|
|
|
|
iter # 14 total cpu time : 130.8 secs av.it.: 11.1
|
|
thresh= 2.035E-11 alpha_mix = 0.700 |ddv_scf|^2 = 2.467E-18
|
|
|
|
iter # 15 total cpu time : 131.0 secs av.it.: 10.9
|
|
thresh= 1.571E-11 alpha_mix = 0.700 |ddv_scf|^2 = 1.984E-19
|
|
|
|
iq = 8 iwann = 7 rPi_q = 0.00969090 0.00000000 uPi_q = 0.03050936 0.00000000 SH_q = 0.01956453 0.00000000
|
|
|
|
Start linear response calculation for the wannier # 8 spin = 1
|
|
|
|
iter # 1 total cpu time : 131.2 secs av.it.: 12.2
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.673E-06
|
|
|
|
iter # 2 total cpu time : 131.4 secs av.it.: 12.2
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.085E-06
|
|
|
|
iter # 3 total cpu time : 131.6 secs av.it.: 11.4
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.580E-11
|
|
|
|
iter # 4 total cpu time : 131.8 secs av.it.: 11.1
|
|
thresh= 9.788E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.993E-11
|
|
|
|
iter # 5 total cpu time : 132.0 secs av.it.: 11.6
|
|
thresh= 4.465E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.863E-11
|
|
|
|
iter # 6 total cpu time : 132.1 secs av.it.: 10.8
|
|
thresh= 4.317E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.365E-12
|
|
|
|
iter # 7 total cpu time : 132.3 secs av.it.: 10.9
|
|
thresh= 1.538E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.881E-13
|
|
|
|
iter # 8 total cpu time : 132.4 secs av.it.: 11.2
|
|
thresh= 4.337E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.640E-14
|
|
|
|
iter # 9 total cpu time : 132.5 secs av.it.: 11.2
|
|
thresh= 1.625E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.025E-15
|
|
|
|
iter # 10 total cpu time : 132.7 secs av.it.: 11.2
|
|
thresh= 3.201E-10 alpha_mix = 0.700 |ddv_scf|^2 = 1.372E-16
|
|
|
|
iter # 11 total cpu time : 132.8 secs av.it.: 11.1
|
|
thresh= 1.171E-10 alpha_mix = 0.700 |ddv_scf|^2 = 5.704E-17
|
|
|
|
iter # 12 total cpu time : 132.9 secs av.it.: 10.7
|
|
thresh= 7.553E-11 alpha_mix = 0.700 |ddv_scf|^2 = 6.161E-18
|
|
|
|
iter # 13 total cpu time : 133.2 secs av.it.: 11.4
|
|
thresh= 2.482E-11 alpha_mix = 0.700 |ddv_scf|^2 = 2.093E-18
|
|
|
|
iter # 14 total cpu time : 133.4 secs av.it.: 11.2
|
|
thresh= 1.447E-11 alpha_mix = 0.700 |ddv_scf|^2 = 2.128E-18
|
|
|
|
iter # 15 total cpu time : 133.5 secs av.it.: 10.8
|
|
thresh= 1.459E-11 alpha_mix = 0.700 |ddv_scf|^2 = 2.912E-19
|
|
|
|
iq = 8 iwann = 8 rPi_q = 0.00969090 0.00000000 uPi_q = 0.03050937 0.00000000 SH_q = 0.01956453 -0.00000000
|
|
|
|
|
|
INFO: LR CALCULATION ... DONE
|
|
|
|
|
|
|
|
|
|
|
|
iwann = 1 relaxed = 0.12601612 unrelaxed = 0.41504190 alpha = 0.30362265 self Hartree = 0.27442165
|
|
|
|
iwann = 2 relaxed = 0.12601619 unrelaxed = 0.41504189 alpha = 0.30362282 self Hartree = 0.27442165
|
|
|
|
iwann = 3 relaxed = 0.12601617 unrelaxed = 0.41504189 alpha = 0.30362276 self Hartree = 0.27442165
|
|
|
|
iwann = 4 relaxed = 0.12601616 unrelaxed = 0.41504190 alpha = 0.30362276 self Hartree = 0.27442165
|
|
|
|
iwann = 5 relaxed = 0.02606042 unrelaxed = 0.12442544 alpha = 0.20944605 self Hartree = 0.09535885
|
|
|
|
iwann = 6 relaxed = 0.02606035 unrelaxed = 0.12442520 alpha = 0.20944592 self Hartree = 0.09535869
|
|
|
|
iwann = 7 relaxed = 0.02606041 unrelaxed = 0.12442544 alpha = 0.20944599 self Hartree = 0.09535885
|
|
|
|
iwann = 8 relaxed = 0.02606038 unrelaxed = 0.12442530 alpha = 0.20944595 self Hartree = 0.09535876
|
|
|
|
|
|
|
|
|
|
INFO: iq = 1 Structure Factor S(q) [Re, Im] = 8.00000000 0.00000000
|
|
|
|
INFO: iq = 2 Structure Factor S(q) [Re, Im] = 0.00000000 -0.00000000
|
|
|
|
INFO: iq = 3 Structure Factor S(q) [Re, Im] = 0.00000000 -0.00000000
|
|
|
|
INFO: iq = 4 Structure Factor S(q) [Re, Im] = 0.00000000 0.00000000
|
|
|
|
INFO: iq = 5 Structure Factor S(q) [Re, Im] = 0.00000000 -0.00000000
|
|
|
|
INFO: iq = 6 Structure Factor S(q) [Re, Im] = 0.00000000 0.00000000
|
|
|
|
INFO: iq = 7 Structure Factor S(q) [Re, Im] = 0.00000000 0.00000000
|
|
|
|
INFO: iq = 8 Structure Factor S(q) [Re, Im] = 0.00000000 0.00000000
|
|
|
|
iwann= 1 int rho_wann(r) [Re, Im] = 1.000000 -0.000000
|
|
iwann= 1 int Im[rho_wann(r)] = 0.000000
|
|
iwann= 2 int rho_wann(r) [Re, Im] = 1.000000 -0.000000
|
|
iwann= 2 int Im[rho_wann(r)] = 0.000000
|
|
iwann= 3 int rho_wann(r) [Re, Im] = 1.000000 -0.000000
|
|
iwann= 3 int Im[rho_wann(r)] = 0.000000
|
|
iwann= 4 int rho_wann(r) [Re, Im] = 1.000000 -0.000000
|
|
iwann= 4 int Im[rho_wann(r)] = -0.000000
|
|
iwann= 5 int rho_wann(r) [Re, Im] = 1.000000 -0.000000
|
|
iwann= 5 int Im[rho_wann(r)] = -0.000000
|
|
iwann= 6 int rho_wann(r) [Re, Im] = 1.000000 -0.000000
|
|
iwann= 6 int Im[rho_wann(r)] = 0.000000
|
|
iwann= 7 int rho_wann(r) [Re, Im] = 1.000000 -0.000000
|
|
iwann= 7 int Im[rho_wann(r)] = -0.000000
|
|
iwann= 8 int rho_wann(r) [Re, Im] = 1.000000 -0.000000
|
|
iwann= 8 int Im[rho_wann(r)] = -0.000000
|
|
|
|
init_run : 0.09s CPU 0.13s WALL ( 7 calls)
|
|
electrons : 4.63s CPU 5.28s WALL ( 7 calls)
|
|
|
|
Called by init_run:
|
|
wfcinit : 0.00s CPU 0.00s WALL ( 7 calls)
|
|
wfcinit:wfcr : 0.19s CPU 0.22s WALL ( 224 calls)
|
|
potinit : 0.04s CPU 0.04s WALL ( 7 calls)
|
|
hinit0 : 0.03s CPU 0.03s WALL ( 7 calls)
|
|
|
|
Called by electrons:
|
|
c_bands : 4.63s CPU 5.24s WALL ( 7 calls)
|
|
v_of_rho : 0.04s CPU 0.04s WALL ( 8 calls)
|
|
v_h : 0.00s CPU 0.00s WALL ( 8 calls)
|
|
v_xc : 0.04s CPU 0.04s WALL ( 8 calls)
|
|
|
|
Called by c_bands:
|
|
init_us_2 : 0.49s CPU 0.58s WALL ( 15120 calls)
|
|
init_us_2:cp : 0.44s CPU 0.52s WALL ( 15120 calls)
|
|
cegterg : 4.37s CPU 4.95s WALL ( 336 calls)
|
|
|
|
Called by sum_band:
|
|
|
|
Called by *egterg:
|
|
cdiaghg : 0.88s CPU 0.99s WALL ( 5265 calls)
|
|
cegterg:over : 0.21s CPU 0.25s WALL ( 5041 calls)
|
|
cegterg:upda : 0.09s CPU 0.10s WALL ( 5041 calls)
|
|
cegterg:last : 0.04s CPU 0.05s WALL ( 1247 calls)
|
|
h_psi : 74.20s CPU 86.25s WALL ( 187416 calls)
|
|
g_psi : 0.02s CPU 0.03s WALL ( 5041 calls)
|
|
|
|
Called by h_psi:
|
|
h_psi:calbec : 3.56s CPU 4.17s WALL ( 187416 calls)
|
|
vloc_psi : 66.42s CPU 77.25s WALL ( 187416 calls)
|
|
add_vuspsi : 2.11s CPU 2.41s WALL ( 187416 calls)
|
|
|
|
General routines
|
|
calbec : 4.96s CPU 5.84s WALL ( 369231 calls)
|
|
fft : 2.07s CPU 2.52s WALL ( 19879 calls)
|
|
ffts : 0.05s CPU 0.06s WALL ( 576 calls)
|
|
fftw : 68.40s CPU 80.13s WALL ( 1645234 calls)
|
|
davcio : 2.79s CPU 3.98s WALL ( 84028 calls)
|
|
|
|
Parallel routines
|
|
|
|
KCW : 1m52.85s CPU 2m13.54s WALL
|
|
|
|
INITIALIZATION:
|
|
|
|
init_vloc : 0.00s CPU 0.00s WALL ( 8 calls)
|
|
init_us_1 : 0.03s CPU 0.03s WALL ( 8 calls)
|
|
|
|
solve_linter : 107.74s CPU 127.53s WALL ( 64 calls)
|
|
kcw_run_nscf : 4.83s CPU 5.61s WALL ( 7 calls)
|
|
|
|
solve_linter : 107.74s CPU 127.53s WALL ( 64 calls)
|
|
ortho : 0.35s CPU 0.44s WALL ( 14896 calls)
|
|
cgsolve : 83.76s CPU 97.44s WALL ( 14896 calls)
|
|
incdrhoscf : 6.34s CPU 7.42s WALL ( 14896 calls)
|
|
0.00s GPU ( 14896 calls)
|
|
dv_of_drho : 6.06s CPU 7.51s WALL ( 931 calls)
|
|
mix_pot : 1.64s CPU 2.89s WALL ( 931 calls)
|
|
|
|
|
|
cgsolve : 83.76s CPU 97.44s WALL ( 14896 calls)
|
|
ch_psi : 81.29s CPU 94.52s WALL ( 181815 calls)
|
|
|
|
ch_psi : 81.29s CPU 94.52s WALL ( 181815 calls)
|
|
h_psi : 74.20s CPU 86.25s WALL ( 187416 calls)
|
|
last : 7.85s CPU 9.14s WALL ( 181815 calls)
|
|
|
|
h_psi : 74.20s CPU 86.25s WALL ( 187416 calls)
|
|
add_vuspsi : 2.11s CPU 2.41s WALL ( 187416 calls)
|
|
|
|
incdrhoscf : 6.34s CPU 7.42s WALL ( 14896 calls)
|
|
0.00s GPU ( 14896 calls)
|
|
|
|
|
|
General routines
|
|
calbec : 4.96s CPU 5.84s WALL ( 369231 calls)
|
|
fft : 2.07s CPU 2.52s WALL ( 19879 calls)
|
|
ffts : 0.05s CPU 0.06s WALL ( 576 calls)
|
|
fftw : 68.40s CPU 80.13s WALL ( 1645234 calls)
|
|
davcio : 2.79s CPU 3.98s WALL ( 84028 calls)
|
|
|
|
|
|
KCW : 1m52.85s CPU 2m13.54s WALL
|
|
|
|
|
|
This run was terminated on: 13: 3:55 2Sep2022
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|