mirror of https://gitlab.com/QEF/q-e.git
4740 lines
191 KiB
Plaintext
4740 lines
191 KiB
Plaintext
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=--------------------------------------------------------------------------------=
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::: ::: :::::::: ::: :::
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:+: :+: :+: :+: :+: :+:
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+:+ +:+ +:+ +:+ +:+
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+#++:++ +#+ +#+ +:+ +#+
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+#+ +#+ +#+ +#+ +#+#+ +#+
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#+# #+# #+# #+# #+#+# #+#+#
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### ### ######## ### ###
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Koopmans functional implementation based on DFPT; please cite this program as
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N.Colonna, R. De Gennaro, E. Linscott, and N. Marzari, JCTC 18, 5435 (2022)
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If you use the non-collinear mode (with/without spin-orbit coupling) please cite
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A. Marrazzo and N. Colonna, Phys. Rev. Research 6, 033085 (2024)
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=--------------------------------------------------------------------------------=
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Program KCW v.7.3.1 starts on 25Sep2024 at 15: 8:59
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Git branch: develop
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Last git commit: bdd82480539e9b5a8a2317b314f3e3ce005b4fba-dirty
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Last git commit date: Sat Sep 21 21:24:12 2024 +0000
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Last git commit subject: Merge branch 'XClib_some_updates' into 'develop'
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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 8 processors
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MPI processes distributed on 1 nodes
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K-points division: npool = 2
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R & G space division: proc/nbgrp/npool/nimage = 4
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204041 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/colonna_n/CO
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# prefix = Si
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# calculation = screen
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# kcw_iverbosity = 2
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# kcw_at_ks = F
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# MP grid = 2 2 2
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# spin_component = 1
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# homo_only = F
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# read_unitary_matrix = T
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# check_ks = T
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# l_vcut = F
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# assume_isolated = none
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# io_sp = F
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# io_real_space = F
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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/colonna_n/CODES/q-e-kcw/tempdir/Si.save/
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IMPORTANT: XC functional enforced from input :
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Exchange-correlation= PW
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( 1 4 0 0 0 0 0)
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Any further DFT definition will be discarded
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Please, verify this is what you really want
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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] = 0.166151E-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 = 2.470E-08
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iter # 2 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 = 2.103E-10
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iter # 3 total cpu time : 0.2 secs av.it.: 9.5
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thresh= 1.450E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.227E-12
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iter # 4 total cpu time : 0.3 secs av.it.: 9.8
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thresh= 1.492E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.371E-13
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iter # 5 total cpu time : 0.3 secs av.it.: 10.2
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thresh= 4.869E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.412E-15
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iter # 6 total cpu time : 0.4 secs av.it.: 10.1
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thresh= 3.758E-10 alpha_mix = 0.700 |ddv_scf|^2 = 5.421E-17
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iter # 7 total cpu time : 0.4 secs av.it.: 10.4
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thresh= 7.363E-11 alpha_mix = 0.700 |ddv_scf|^2 = 1.477E-18
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iter # 8 total cpu time : 0.4 secs av.it.: 10.9
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thresh= 1.215E-11 alpha_mix = 0.700 |ddv_scf|^2 = 1.433E-20
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iq = 1 iwann = 1 rPi_q = 0.00413913 -0.00000000 uPi_q = 0.01275977 0.00000000 SH_q = 0.01448077 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 : 0.5 secs av.it.: 10.2
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thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.470E-08
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iter # 2 total cpu time : 0.5 secs av.it.: 9.9
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thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.103E-10
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iter # 3 total cpu time : 0.6 secs av.it.: 9.4
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thresh= 1.450E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.227E-12
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iter # 4 total cpu time : 0.6 secs av.it.: 9.6
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thresh= 1.492E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.371E-13
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iter # 5 total cpu time : 0.6 secs av.it.: 10.2
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thresh= 4.869E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.412E-15
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iter # 6 total cpu time : 0.7 secs av.it.: 10.0
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thresh= 3.758E-10 alpha_mix = 0.700 |ddv_scf|^2 = 5.421E-17
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iter # 7 total cpu time : 0.7 secs av.it.: 10.4
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thresh= 7.363E-11 alpha_mix = 0.700 |ddv_scf|^2 = 1.477E-18
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iter # 8 total cpu time : 0.8 secs av.it.: 10.9
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thresh= 1.215E-11 alpha_mix = 0.700 |ddv_scf|^2 = 1.432E-20
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iq = 1 iwann = 2 rPi_q = 0.00413913 -0.00000000 uPi_q = 0.01275977 -0.00000000 SH_q = 0.01448077 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 : 0.8 secs av.it.: 10.2
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thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.470E-08
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iter # 2 total cpu time : 0.9 secs av.it.: 9.9
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thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.103E-10
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iter # 3 total cpu time : 0.9 secs av.it.: 9.5
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thresh= 1.450E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.227E-12
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iter # 4 total cpu time : 0.9 secs av.it.: 9.8
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thresh= 1.492E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.371E-13
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iter # 5 total cpu time : 1.0 secs av.it.: 10.2
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thresh= 4.869E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.412E-15
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iter # 6 total cpu time : 1.0 secs av.it.: 10.1
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thresh= 3.758E-10 alpha_mix = 0.700 |ddv_scf|^2 = 5.421E-17
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iter # 7 total cpu time : 1.0 secs av.it.: 10.6
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thresh= 7.363E-11 alpha_mix = 0.700 |ddv_scf|^2 = 1.477E-18
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iter # 8 total cpu time : 1.1 secs av.it.: 11.1
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thresh= 1.215E-11 alpha_mix = 0.700 |ddv_scf|^2 = 1.436E-20
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iq = 1 iwann = 3 rPi_q = 0.00413913 0.00000000 uPi_q = 0.01275977 0.00000000 SH_q = 0.01448077 -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 : 1.1 secs av.it.: 10.2
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thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.470E-08
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iter # 2 total cpu time : 1.2 secs av.it.: 10.2
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thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.103E-10
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iter # 3 total cpu time : 1.2 secs av.it.: 9.6
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thresh= 1.450E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.227E-12
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iter # 4 total cpu time : 1.2 secs av.it.: 9.9
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thresh= 1.492E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.371E-13
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iter # 5 total cpu time : 1.3 secs av.it.: 10.2
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thresh= 4.869E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.412E-15
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iter # 6 total cpu time : 1.3 secs av.it.: 10.2
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thresh= 3.758E-10 alpha_mix = 0.700 |ddv_scf|^2 = 5.421E-17
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iter # 7 total cpu time : 1.4 secs av.it.: 10.6
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thresh= 7.363E-11 alpha_mix = 0.700 |ddv_scf|^2 = 1.477E-18
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iter # 8 total cpu time : 1.4 secs av.it.: 11.0
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thresh= 1.215E-11 alpha_mix = 0.700 |ddv_scf|^2 = 1.437E-20
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iq = 1 iwann = 4 rPi_q = 0.00413913 -0.00000000 uPi_q = 0.01275977 0.00000000 SH_q = 0.01448077 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 : 1.4 secs av.it.: 9.4
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thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.654E-09
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iter # 2 total cpu time : 1.5 secs av.it.: 9.2
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thresh= 4.067E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.136E-11
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iter # 3 total cpu time : 1.5 secs av.it.: 10.0
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thresh= 3.371E-08 alpha_mix = 0.700 |ddv_scf|^2 = 9.298E-13
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iter # 4 total cpu time : 1.6 secs av.it.: 10.9
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thresh= 9.642E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.089E-14
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iter # 5 total cpu time : 1.6 secs av.it.: 11.4
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thresh= 1.043E-09 alpha_mix = 0.700 |ddv_scf|^2 = 4.649E-16
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iter # 6 total cpu time : 1.7 secs av.it.: 11.6
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thresh= 2.156E-10 alpha_mix = 0.700 |ddv_scf|^2 = 1.980E-17
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iter # 7 total cpu time : 1.7 secs av.it.: 11.9
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thresh= 4.449E-11 alpha_mix = 0.700 |ddv_scf|^2 = 3.095E-18
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iter # 8 total cpu time : 1.7 secs av.it.: 11.2
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thresh= 1.759E-11 alpha_mix = 0.700 |ddv_scf|^2 = 1.655E-19
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iq = 1 iwann = 5 rPi_q = -0.00629525 0.00000000 uPi_q = -0.00510229 0.00000000 SH_q = 0.00204035 -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 : 1.8 secs av.it.: 9.3
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thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.654E-09
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iter # 2 total cpu time : 1.8 secs av.it.: 9.2
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thresh= 4.067E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.136E-11
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iter # 3 total cpu time : 1.8 secs av.it.: 10.0
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thresh= 3.371E-08 alpha_mix = 0.700 |ddv_scf|^2 = 9.298E-13
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iter # 4 total cpu time : 1.9 secs av.it.: 10.9
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thresh= 9.642E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.089E-14
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iter # 5 total cpu time : 1.9 secs av.it.: 11.4
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thresh= 1.043E-09 alpha_mix = 0.700 |ddv_scf|^2 = 4.637E-16
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iter # 6 total cpu time : 2.0 secs av.it.: 11.6
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thresh= 2.153E-10 alpha_mix = 0.700 |ddv_scf|^2 = 1.877E-17
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iter # 7 total cpu time : 2.0 secs av.it.: 11.9
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thresh= 4.332E-11 alpha_mix = 0.700 |ddv_scf|^2 = 2.443E-18
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iter # 8 total cpu time : 2.1 secs av.it.: 11.2
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thresh= 1.563E-11 alpha_mix = 0.700 |ddv_scf|^2 = 1.767E-19
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iq = 1 iwann = 6 rPi_q = -0.00629523 -0.00000000 uPi_q = -0.00510226 -0.00000000 SH_q = 0.00204037 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 : 2.1 secs av.it.: 9.4
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thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.654E-09
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iter # 2 total cpu time : 2.1 secs av.it.: 9.2
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thresh= 4.067E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.136E-11
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iter # 3 total cpu time : 2.2 secs av.it.: 10.0
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thresh= 3.371E-08 alpha_mix = 0.700 |ddv_scf|^2 = 9.298E-13
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iter # 4 total cpu time : 2.2 secs av.it.: 10.9
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thresh= 9.642E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.088E-14
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iter # 5 total cpu time : 2.3 secs av.it.: 11.4
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thresh= 1.043E-09 alpha_mix = 0.700 |ddv_scf|^2 = 4.645E-16
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iter # 6 total cpu time : 2.3 secs av.it.: 11.6
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thresh= 2.155E-10 alpha_mix = 0.700 |ddv_scf|^2 = 1.950E-17
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iter # 7 total cpu time : 2.3 secs av.it.: 11.9
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thresh= 4.416E-11 alpha_mix = 0.700 |ddv_scf|^2 = 2.910E-18
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iter # 8 total cpu time : 2.4 secs av.it.: 11.2
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thresh= 1.706E-11 alpha_mix = 0.700 |ddv_scf|^2 = 1.686E-19
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iq = 1 iwann = 7 rPi_q = -0.00629526 -0.00000000 uPi_q = -0.00510230 0.00000000 SH_q = 0.00204034 -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 : 2.4 secs av.it.: 9.3
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thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.654E-09
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iter # 2 total cpu time : 2.5 secs av.it.: 9.2
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thresh= 4.067E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.136E-11
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iter # 3 total cpu time : 2.5 secs av.it.: 10.0
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thresh= 3.371E-08 alpha_mix = 0.700 |ddv_scf|^2 = 9.298E-13
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iter # 4 total cpu time : 2.5 secs av.it.: 10.9
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thresh= 9.642E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.089E-14
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iter # 5 total cpu time : 2.6 secs av.it.: 11.4
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thresh= 1.043E-09 alpha_mix = 0.700 |ddv_scf|^2 = 4.643E-16
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iter # 6 total cpu time : 2.6 secs av.it.: 11.6
|
|
thresh= 2.155E-10 alpha_mix = 0.700 |ddv_scf|^2 = 1.923E-17
|
|
|
|
iter # 7 total cpu time : 2.7 secs av.it.: 11.9
|
|
thresh= 4.385E-11 alpha_mix = 0.700 |ddv_scf|^2 = 2.750E-18
|
|
|
|
iter # 8 total cpu time : 2.7 secs av.it.: 11.2
|
|
thresh= 1.658E-11 alpha_mix = 0.700 |ddv_scf|^2 = 1.712E-19
|
|
|
|
iq = 1 iwann = 8 rPi_q = -0.00629524 -0.00000000 uPi_q = -0.00510227 -0.00000000 SH_q = 0.00204036 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= PW
|
|
( 1 4 0 0 0 0 0)
|
|
|
|
celldm(1)= 10.263102 celldm(2)= 0.000000 celldm(3)= 0.000000
|
|
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
|
|
|
|
crystal axes: (cart. coord. in units of alat)
|
|
a(1) = ( -0.500000 0.000000 0.500000 )
|
|
a(2) = ( 0.000000 0.500000 0.500000 )
|
|
a(3) = ( -0.500000 0.500000 0.000000 )
|
|
|
|
reciprocal axes: (cart. coord. in units 2 pi/alat)
|
|
b(1) = ( -1.000000 -1.000000 1.000000 )
|
|
b(2) = ( 1.000000 1.000000 1.000000 )
|
|
b(3) = ( -1.000000 1.000000 -1.000000 )
|
|
|
|
|
|
PseudoPot. # 1 for Si read from file:
|
|
/home/colonna_n/CODES/q-e-kcw/pseudo/Si.upf
|
|
MD5 check sum: 9e2d726316af3d4752eea8ab0afbb951
|
|
Pseudo is Norm-conserving + core correction, Zval = 4.0
|
|
Generated using ONCVPSP code by D. R. Hamann
|
|
Using radial grid of 1510 points, 6 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 0
|
|
l(3) = 1
|
|
l(4) = 1
|
|
l(5) = 2
|
|
l(6) = 2
|
|
|
|
atomic species valence mass pseudopotential
|
|
Si 4.00 28.08500 Si( 1.00)
|
|
|
|
Starting magnetic structure
|
|
atomic species magnetization
|
|
Si 0.000
|
|
|
|
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 > 1.44 MB
|
|
|
|
Estimated total dynamical RAM > 11.51 MB
|
|
|
|
The potential is recalculated from file :
|
|
/home/colonna_n/CODES/q-e-kcw/tempdir/kcw/q2/Si.save/charge-density
|
|
|
|
Starting wfcs are 8 atomic wfcs
|
|
|
|
Band Structure Calculation
|
|
Davidson diagonalization with overlap
|
|
|
|
ethr = 1.25E-10, avg # of iterations = 10.1
|
|
|
|
total cpu time spent up to now is -1.0 secs
|
|
|
|
End of band structure calculation
|
|
|
|
------ SPIN UP ------------
|
|
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 411 PWs) bands (ev):
|
|
|
|
-5.7058 6.3432 6.3432 6.3432 8.7374 8.7374 8.7374
|
|
|
|
k =-0.5000 0.5000-0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k =-0.5000 0.5000-0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k =-1.0000 1.0000-1.0000 ( 411 PWs) bands (ev):
|
|
|
|
-5.7058 6.3432 6.3432 6.3432 8.7374 8.7374 8.7374
|
|
|
|
k = 0.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 0.0000 1.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k = 0.0000 1.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k =-0.5000 1.5000-0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k =-0.5000-0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k =-1.0000 0.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k =-1.0000 0.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k =-1.5000 0.5000-0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 0.0000 0.0000 1.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k =-0.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k =-0.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k =-1.0000 1.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
------ SPIN DOWN ----------
|
|
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 411 PWs) bands (ev):
|
|
|
|
-5.7058 6.3432 6.3432 6.3432 8.7374 8.7374 8.7374
|
|
|
|
k =-0.5000 0.5000-0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k =-0.5000 0.5000-0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k =-1.0000 1.0000-1.0000 ( 411 PWs) bands (ev):
|
|
|
|
-5.7058 6.3432 6.3432 6.3432 8.7374 8.7374 8.7374
|
|
|
|
k = 0.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 0.0000 1.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k = 0.0000 1.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k =-0.5000 1.5000-0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k =-0.5000-0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k =-1.0000 0.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k =-1.0000 0.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k =-1.5000 0.5000-0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 0.0000 0.0000 1.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k =-0.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k =-0.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k =-1.0000 1.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
highest occupied, lowest unoccupied level (ev): 6.3432 6.7657
|
|
|
|
Writing all to output data dir /home/colonna_n/CODES/q-e-kcw/tempdir/kcw/q2/Si.save/ :
|
|
XML data file, pseudopotentials, collected wavefunctions
|
|
|
|
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 : 2.9 secs av.it.: 12.1
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.907E-06
|
|
|
|
iter # 2 total cpu time : 3.0 secs av.it.: 12.0
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.101E-06
|
|
|
|
iter # 3 total cpu time : 3.0 secs av.it.: 11.9
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.045E-09
|
|
|
|
iter # 4 total cpu time : 3.1 secs av.it.: 10.3
|
|
thresh= 3.233E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.684E-11
|
|
|
|
iter # 5 total cpu time : 3.1 secs av.it.: 10.4
|
|
thresh= 5.181E-08 alpha_mix = 0.700 |ddv_scf|^2 = 8.250E-13
|
|
|
|
iter # 6 total cpu time : 3.1 secs av.it.: 11.4
|
|
thresh= 9.083E-09 alpha_mix = 0.700 |ddv_scf|^2 = 4.985E-14
|
|
|
|
iter # 7 total cpu time : 3.2 secs av.it.: 11.4
|
|
thresh= 2.233E-09 alpha_mix = 0.700 |ddv_scf|^2 = 7.541E-16
|
|
|
|
iter # 8 total cpu time : 3.2 secs av.it.: 11.8
|
|
thresh= 2.746E-10 alpha_mix = 0.700 |ddv_scf|^2 = 8.116E-16
|
|
|
|
iter # 9 total cpu time : 3.3 secs av.it.: 10.8
|
|
thresh= 2.849E-10 alpha_mix = 0.700 |ddv_scf|^2 = 3.763E-16
|
|
|
|
iter # 10 total cpu time : 3.3 secs av.it.: 11.2
|
|
thresh= 1.940E-10 alpha_mix = 0.700 |ddv_scf|^2 = 1.684E-18
|
|
|
|
iter # 11 total cpu time : 3.4 secs av.it.: 11.4
|
|
thresh= 1.298E-11 alpha_mix = 0.700 |ddv_scf|^2 = 1.166E-19
|
|
|
|
iq = 2 iwann = 1 rPi_q = 0.02426731 -0.00000000 uPi_q = 0.06482537 0.00000000 SH_q = 0.04036159 -0.00000000
|
|
|
|
Start linear response calculation for the wannier # 2 spin = 1
|
|
|
|
iter # 1 total cpu time : 3.4 secs av.it.: 12.1
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.907E-06
|
|
|
|
iter # 2 total cpu time : 3.4 secs av.it.: 12.1
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.101E-06
|
|
|
|
iter # 3 total cpu time : 3.5 secs av.it.: 11.9
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.045E-09
|
|
|
|
iter # 4 total cpu time : 3.5 secs av.it.: 10.4
|
|
thresh= 3.233E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.684E-11
|
|
|
|
iter # 5 total cpu time : 3.6 secs av.it.: 10.4
|
|
thresh= 5.181E-08 alpha_mix = 0.700 |ddv_scf|^2 = 8.250E-13
|
|
|
|
iter # 6 total cpu time : 3.6 secs av.it.: 11.5
|
|
thresh= 9.083E-09 alpha_mix = 0.700 |ddv_scf|^2 = 4.988E-14
|
|
|
|
iter # 7 total cpu time : 3.6 secs av.it.: 11.4
|
|
thresh= 2.233E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.044E-15
|
|
|
|
iter # 8 total cpu time : 3.7 secs av.it.: 11.9
|
|
thresh= 3.231E-10 alpha_mix = 0.700 |ddv_scf|^2 = 3.086E-15
|
|
|
|
iter # 9 total cpu time : 3.7 secs av.it.: 10.4
|
|
thresh= 5.555E-10 alpha_mix = 0.700 |ddv_scf|^2 = 1.482E-16
|
|
|
|
iter # 10 total cpu time : 3.8 secs av.it.: 11.7
|
|
thresh= 1.217E-10 alpha_mix = 0.700 |ddv_scf|^2 = 4.902E-18
|
|
|
|
iter # 11 total cpu time : 3.8 secs av.it.: 11.4
|
|
thresh= 2.214E-11 alpha_mix = 0.700 |ddv_scf|^2 = 2.899E-19
|
|
|
|
iq = 2 iwann = 2 rPi_q = 0.02426730 0.00000000 uPi_q = 0.06482537 -0.00000000 SH_q = 0.04036159 -0.00000000
|
|
|
|
Start linear response calculation for the wannier # 3 spin = 1
|
|
|
|
iter # 1 total cpu time : 3.9 secs av.it.: 11.8
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.579E-05
|
|
|
|
iter # 2 total cpu time : 3.9 secs av.it.: 12.8
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 8.514E-05
|
|
|
|
iter # 3 total cpu time : 4.0 secs av.it.: 12.3
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.211E-09
|
|
|
|
iter # 4 total cpu time : 4.0 secs av.it.: 10.4
|
|
thresh= 4.702E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.058E-10
|
|
|
|
iter # 5 total cpu time : 4.0 secs av.it.: 10.8
|
|
thresh= 1.434E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.232E-12
|
|
|
|
iter # 6 total cpu time : 4.1 secs av.it.: 11.1
|
|
thresh= 2.287E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.100E-13
|
|
|
|
iter # 7 total cpu time : 4.1 secs av.it.: 10.9
|
|
thresh= 3.317E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.123E-14
|
|
|
|
iter # 8 total cpu time : 4.2 secs av.it.: 11.2
|
|
thresh= 1.060E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.233E-16
|
|
|
|
iter # 9 total cpu time : 4.2 secs av.it.: 11.2
|
|
thresh= 1.494E-10 alpha_mix = 0.700 |ddv_scf|^2 = 2.203E-17
|
|
|
|
iter # 10 total cpu time : 4.2 secs av.it.: 11.6
|
|
thresh= 4.693E-11 alpha_mix = 0.700 |ddv_scf|^2 = 9.827E-19
|
|
|
|
iq = 2 iwann = 3 rPi_q = 0.00998927 0.00000000 uPi_q = 0.05952884 0.00000000 SH_q = 0.03746804 -0.00000000
|
|
|
|
Start linear response calculation for the wannier # 4 spin = 1
|
|
|
|
iter # 1 total cpu time : 4.3 secs av.it.: 12.1
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.907E-06
|
|
|
|
iter # 2 total cpu time : 4.3 secs av.it.: 12.1
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.101E-06
|
|
|
|
iter # 3 total cpu time : 4.4 secs av.it.: 11.9
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.045E-09
|
|
|
|
iter # 4 total cpu time : 4.4 secs av.it.: 10.3
|
|
thresh= 3.233E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.684E-11
|
|
|
|
iter # 5 total cpu time : 4.5 secs av.it.: 10.3
|
|
thresh= 5.181E-08 alpha_mix = 0.700 |ddv_scf|^2 = 8.250E-13
|
|
|
|
iter # 6 total cpu time : 4.5 secs av.it.: 11.4
|
|
thresh= 9.083E-09 alpha_mix = 0.700 |ddv_scf|^2 = 4.990E-14
|
|
|
|
iter # 7 total cpu time : 4.5 secs av.it.: 11.4
|
|
thresh= 2.234E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.272E-15
|
|
|
|
iter # 8 total cpu time : 4.6 secs av.it.: 11.8
|
|
thresh= 3.567E-10 alpha_mix = 0.700 |ddv_scf|^2 = 3.802E-15
|
|
|
|
iter # 9 total cpu time : 4.6 secs av.it.: 10.6
|
|
thresh= 6.166E-10 alpha_mix = 0.700 |ddv_scf|^2 = 1.187E-16
|
|
|
|
iter # 10 total cpu time : 4.7 secs av.it.: 11.7
|
|
thresh= 1.089E-10 alpha_mix = 0.700 |ddv_scf|^2 = 5.474E-18
|
|
|
|
iter # 11 total cpu time : 4.7 secs av.it.: 11.4
|
|
thresh= 2.340E-11 alpha_mix = 0.700 |ddv_scf|^2 = 3.256E-19
|
|
|
|
iq = 2 iwann = 4 rPi_q = 0.02426730 0.00000000 uPi_q = 0.06482537 -0.00000000 SH_q = 0.04036159 0.00000000
|
|
|
|
Start linear response calculation for the wannier # 5 spin = 1
|
|
|
|
iter # 1 total cpu time : 4.8 secs av.it.: 12.3
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.825E-06
|
|
|
|
iter # 2 total cpu time : 4.8 secs av.it.: 12.2
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.355E-06
|
|
|
|
iter # 3 total cpu time : 4.8 secs av.it.: 12.1
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.507E-11
|
|
|
|
iter # 4 total cpu time : 4.9 secs av.it.: 11.0
|
|
thresh= 8.664E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.930E-12
|
|
|
|
iter # 5 total cpu time : 4.9 secs av.it.: 11.7
|
|
thresh= 1.712E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.166E-12
|
|
|
|
iter # 6 total cpu time : 5.0 secs av.it.: 10.8
|
|
thresh= 2.041E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.648E-13
|
|
|
|
iter # 7 total cpu time : 5.1 secs av.it.: 11.5
|
|
thresh= 6.818E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.544E-14
|
|
|
|
iter # 8 total cpu time : 5.1 secs av.it.: 11.3
|
|
thresh= 1.595E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.165E-16
|
|
|
|
iter # 9 total cpu time : 5.1 secs av.it.: 11.3
|
|
thresh= 1.472E-10 alpha_mix = 0.700 |ddv_scf|^2 = 2.927E-17
|
|
|
|
iter # 10 total cpu time : 5.2 secs av.it.: 11.6
|
|
thresh= 5.411E-11 alpha_mix = 0.700 |ddv_scf|^2 = 2.404E-19
|
|
|
|
iq = 2 iwann = 5 rPi_q = 0.01015220 -0.00000000 uPi_q = 0.03112877 0.00000000 SH_q = 0.01955109 0.00000000
|
|
|
|
Start linear response calculation for the wannier # 6 spin = 1
|
|
|
|
iter # 1 total cpu time : 5.2 secs av.it.: 12.3
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.825E-06
|
|
|
|
iter # 2 total cpu time : 5.3 secs av.it.: 12.2
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.355E-06
|
|
|
|
iter # 3 total cpu time : 5.3 secs av.it.: 12.1
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.507E-11
|
|
|
|
iter # 4 total cpu time : 5.4 secs av.it.: 11.0
|
|
thresh= 8.665E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.947E-12
|
|
|
|
iter # 5 total cpu time : 5.4 secs av.it.: 11.7
|
|
thresh= 1.717E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.217E-12
|
|
|
|
iter # 6 total cpu time : 5.4 secs av.it.: 10.8
|
|
thresh= 2.053E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.599E-13
|
|
|
|
iter # 7 total cpu time : 5.5 secs av.it.: 11.5
|
|
thresh= 6.782E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.544E-14
|
|
|
|
iter # 8 total cpu time : 5.5 secs av.it.: 11.2
|
|
thresh= 1.595E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.165E-16
|
|
|
|
iter # 9 total cpu time : 5.6 secs av.it.: 11.4
|
|
thresh= 1.472E-10 alpha_mix = 0.700 |ddv_scf|^2 = 2.927E-17
|
|
|
|
iter # 10 total cpu time : 5.6 secs av.it.: 11.6
|
|
thresh= 5.410E-11 alpha_mix = 0.700 |ddv_scf|^2 = 2.329E-19
|
|
|
|
iq = 2 iwann = 6 rPi_q = 0.01015227 -0.00000000 uPi_q = 0.03112892 0.00000000 SH_q = 0.01955118 0.00000000
|
|
|
|
Start linear response calculation for the wannier # 7 spin = 1
|
|
|
|
iter # 1 total cpu time : 5.6 secs av.it.: 11.6
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.554E-07
|
|
|
|
iter # 2 total cpu time : 5.7 secs av.it.: 12.1
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.935E-06
|
|
|
|
iter # 3 total cpu time : 5.7 secs av.it.: 11.4
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.222E-09
|
|
|
|
iter # 4 total cpu time : 5.8 secs av.it.: 10.8
|
|
thresh= 5.676E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.000E-11
|
|
|
|
iter # 5 total cpu time : 5.8 secs av.it.: 10.8
|
|
thresh= 4.473E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.111E-12
|
|
|
|
iter # 6 total cpu time : 5.9 secs av.it.: 11.4
|
|
thresh= 1.453E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.052E-14
|
|
|
|
iter # 7 total cpu time : 5.9 secs av.it.: 11.6
|
|
thresh= 2.013E-09 alpha_mix = 0.700 |ddv_scf|^2 = 3.870E-15
|
|
|
|
iter # 8 total cpu time : 5.9 secs av.it.: 11.7
|
|
thresh= 6.221E-10 alpha_mix = 0.700 |ddv_scf|^2 = 1.382E-15
|
|
|
|
iter # 9 total cpu time : 6.0 secs av.it.: 11.6
|
|
thresh= 3.718E-10 alpha_mix = 0.700 |ddv_scf|^2 = 2.619E-16
|
|
|
|
iter # 10 total cpu time : 6.0 secs av.it.: 11.0
|
|
thresh= 1.618E-10 alpha_mix = 0.700 |ddv_scf|^2 = 5.393E-17
|
|
|
|
iter # 11 total cpu time : 6.1 secs av.it.: 10.9
|
|
thresh= 7.344E-11 alpha_mix = 0.700 |ddv_scf|^2 = 3.771E-18
|
|
|
|
iter # 12 total cpu time : 6.1 secs av.it.: 11.4
|
|
thresh= 1.942E-11 alpha_mix = 0.700 |ddv_scf|^2 = 9.676E-19
|
|
|
|
iq = 2 iwann = 7 rPi_q = -0.00000708 0.00000000 uPi_q = 0.00567999 0.00000000 SH_q = 0.00612285 0.00000000
|
|
|
|
Start linear response calculation for the wannier # 8 spin = 1
|
|
|
|
iter # 1 total cpu time : 6.2 secs av.it.: 12.3
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.825E-06
|
|
|
|
iter # 2 total cpu time : 6.2 secs av.it.: 12.2
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.355E-06
|
|
|
|
iter # 3 total cpu time : 6.2 secs av.it.: 12.1
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.507E-11
|
|
|
|
iter # 4 total cpu time : 6.3 secs av.it.: 10.9
|
|
thresh= 8.665E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.952E-12
|
|
|
|
iter # 5 total cpu time : 6.3 secs av.it.: 11.7
|
|
thresh= 1.718E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.231E-12
|
|
|
|
iter # 6 total cpu time : 6.4 secs av.it.: 10.8
|
|
thresh= 2.057E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.587E-13
|
|
|
|
iter # 7 total cpu time : 6.4 secs av.it.: 11.4
|
|
thresh= 6.772E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.544E-14
|
|
|
|
iter # 8 total cpu time : 6.5 secs av.it.: 11.2
|
|
thresh= 1.595E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.165E-16
|
|
|
|
iter # 9 total cpu time : 6.5 secs av.it.: 11.4
|
|
thresh= 1.472E-10 alpha_mix = 0.700 |ddv_scf|^2 = 2.927E-17
|
|
|
|
iter # 10 total cpu time : 6.5 secs av.it.: 11.6
|
|
thresh= 5.410E-11 alpha_mix = 0.700 |ddv_scf|^2 = 2.259E-19
|
|
|
|
iq = 2 iwann = 8 rPi_q = 0.01015222 -0.00000000 uPi_q = 0.03112881 -0.00000000 SH_q = 0.01955112 -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= PW
|
|
( 1 4 0 0 0 0 0)
|
|
|
|
celldm(1)= 10.263102 celldm(2)= 0.000000 celldm(3)= 0.000000
|
|
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
|
|
|
|
crystal axes: (cart. coord. in units of alat)
|
|
a(1) = ( -0.500000 0.000000 0.500000 )
|
|
a(2) = ( 0.000000 0.500000 0.500000 )
|
|
a(3) = ( -0.500000 0.500000 0.000000 )
|
|
|
|
reciprocal axes: (cart. coord. in units 2 pi/alat)
|
|
b(1) = ( -1.000000 -1.000000 1.000000 )
|
|
b(2) = ( 1.000000 1.000000 1.000000 )
|
|
b(3) = ( -1.000000 1.000000 -1.000000 )
|
|
|
|
|
|
PseudoPot. # 1 for Si read from file:
|
|
/home/colonna_n/CODES/q-e-kcw/pseudo/Si.upf
|
|
MD5 check sum: 9e2d726316af3d4752eea8ab0afbb951
|
|
Pseudo is Norm-conserving + core correction, Zval = 4.0
|
|
Generated using ONCVPSP code by D. R. Hamann
|
|
Using radial grid of 1510 points, 6 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 0
|
|
l(3) = 1
|
|
l(4) = 1
|
|
l(5) = 2
|
|
l(6) = 2
|
|
|
|
atomic species valence mass pseudopotential
|
|
Si 4.00 28.08500 Si( 1.00)
|
|
|
|
Starting magnetic structure
|
|
atomic species magnetization
|
|
Si 0.000
|
|
|
|
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 > 1.44 MB
|
|
|
|
Estimated total dynamical RAM > 11.51 MB
|
|
|
|
The potential is recalculated from file :
|
|
/home/colonna_n/CODES/q-e-kcw/tempdir/kcw/q3/Si.save/charge-density
|
|
|
|
Starting wfcs are 8 atomic wfcs
|
|
|
|
Band Structure Calculation
|
|
Davidson diagonalization with overlap
|
|
|
|
ethr = 1.25E-10, avg # of iterations = 10.1
|
|
|
|
total cpu time spent up to now is -1.0 secs
|
|
|
|
End of band structure calculation
|
|
|
|
------ SPIN UP ------------
|
|
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 411 PWs) bands (ev):
|
|
|
|
-5.7058 6.3432 6.3432 6.3432 8.7374 8.7374 8.7374
|
|
|
|
k = 0.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k =-0.5000 0.5000-0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 0.0000 1.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k = 0.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 1.0000 1.0000 1.0000 ( 411 PWs) bands (ev):
|
|
|
|
-5.7058 6.3432 6.3432 6.3432 8.7374 8.7374 8.7374
|
|
|
|
k = 0.0000 1.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k = 0.5000 1.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k =-0.5000-0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 0.0000 0.0000 1.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k =-1.0000 0.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k =-0.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 0.0000 0.0000 1.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k = 0.5000 0.5000 1.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k =-0.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 0.0000 1.0000 1.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
------ SPIN DOWN ----------
|
|
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 411 PWs) bands (ev):
|
|
|
|
-5.7058 6.3432 6.3432 6.3432 8.7374 8.7374 8.7374
|
|
|
|
k = 0.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k =-0.5000 0.5000-0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 0.0000 1.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k = 0.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 1.0000 1.0000 1.0000 ( 411 PWs) bands (ev):
|
|
|
|
-5.7058 6.3432 6.3432 6.3432 8.7374 8.7374 8.7374
|
|
|
|
k = 0.0000 1.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k = 0.5000 1.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k =-0.5000-0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 0.0000 0.0000 1.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k =-1.0000 0.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k =-0.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 0.0000 0.0000 1.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k = 0.5000 0.5000 1.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k =-0.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 0.0000 1.0000 1.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
highest occupied, lowest unoccupied level (ev): 6.3432 6.7657
|
|
|
|
Writing all to output data dir /home/colonna_n/CODES/q-e-kcw/tempdir/kcw/q3/Si.save/ :
|
|
XML data file, pseudopotentials, collected wavefunctions
|
|
|
|
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 : 6.8 secs av.it.: 12.1
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.907E-06
|
|
|
|
iter # 2 total cpu time : 6.8 secs av.it.: 12.1
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.101E-06
|
|
|
|
iter # 3 total cpu time : 6.8 secs av.it.: 11.9
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.045E-09
|
|
|
|
iter # 4 total cpu time : 6.9 secs av.it.: 10.4
|
|
thresh= 3.233E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.684E-11
|
|
|
|
iter # 5 total cpu time : 6.9 secs av.it.: 10.3
|
|
thresh= 5.181E-08 alpha_mix = 0.700 |ddv_scf|^2 = 8.250E-13
|
|
|
|
iter # 6 total cpu time : 7.0 secs av.it.: 11.5
|
|
thresh= 9.083E-09 alpha_mix = 0.700 |ddv_scf|^2 = 4.986E-14
|
|
|
|
iter # 7 total cpu time : 7.0 secs av.it.: 11.4
|
|
thresh= 2.233E-09 alpha_mix = 0.700 |ddv_scf|^2 = 9.541E-16
|
|
|
|
iter # 8 total cpu time : 7.1 secs av.it.: 11.9
|
|
thresh= 3.089E-10 alpha_mix = 0.700 |ddv_scf|^2 = 2.608E-15
|
|
|
|
iter # 9 total cpu time : 7.1 secs av.it.: 10.5
|
|
thresh= 5.107E-10 alpha_mix = 0.700 |ddv_scf|^2 = 1.720E-16
|
|
|
|
iter # 10 total cpu time : 7.1 secs av.it.: 11.6
|
|
thresh= 1.311E-10 alpha_mix = 0.700 |ddv_scf|^2 = 4.460E-18
|
|
|
|
iter # 11 total cpu time : 7.2 secs av.it.: 11.4
|
|
thresh= 2.112E-11 alpha_mix = 0.700 |ddv_scf|^2 = 2.628E-19
|
|
|
|
iq = 3 iwann = 1 rPi_q = 0.02426730 -0.00000000 uPi_q = 0.06482537 0.00000000 SH_q = 0.04036159 0.00000000
|
|
|
|
Start linear response calculation for the wannier # 2 spin = 1
|
|
|
|
iter # 1 total cpu time : 7.2 secs av.it.: 11.9
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.579E-05
|
|
|
|
iter # 2 total cpu time : 7.3 secs av.it.: 12.8
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 8.514E-05
|
|
|
|
iter # 3 total cpu time : 7.3 secs av.it.: 12.4
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.211E-09
|
|
|
|
iter # 4 total cpu time : 7.4 secs av.it.: 10.5
|
|
thresh= 4.702E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.058E-10
|
|
|
|
iter # 5 total cpu time : 7.4 secs av.it.: 10.7
|
|
thresh= 1.434E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.232E-12
|
|
|
|
iter # 6 total cpu time : 7.4 secs av.it.: 11.2
|
|
thresh= 2.287E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.100E-13
|
|
|
|
iter # 7 total cpu time : 7.5 secs av.it.: 10.9
|
|
thresh= 3.317E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.123E-14
|
|
|
|
iter # 8 total cpu time : 7.5 secs av.it.: 11.3
|
|
thresh= 1.060E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.234E-16
|
|
|
|
iter # 9 total cpu time : 7.6 secs av.it.: 11.4
|
|
thresh= 1.495E-10 alpha_mix = 0.700 |ddv_scf|^2 = 2.219E-17
|
|
|
|
iter # 10 total cpu time : 7.6 secs av.it.: 11.8
|
|
thresh= 4.710E-11 alpha_mix = 0.700 |ddv_scf|^2 = 1.631E-18
|
|
|
|
iter # 11 total cpu time : 7.7 secs av.it.: 11.7
|
|
thresh= 1.277E-11 alpha_mix = 0.700 |ddv_scf|^2 = 2.722E-19
|
|
|
|
iq = 3 iwann = 2 rPi_q = 0.00998932 0.00000000 uPi_q = 0.05952884 -0.00000000 SH_q = 0.03746804 -0.00000000
|
|
|
|
Start linear response calculation for the wannier # 3 spin = 1
|
|
|
|
iter # 1 total cpu time : 7.7 secs av.it.: 12.1
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.907E-06
|
|
|
|
iter # 2 total cpu time : 7.8 secs av.it.: 12.1
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.101E-06
|
|
|
|
iter # 3 total cpu time : 7.8 secs av.it.: 11.9
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.045E-09
|
|
|
|
iter # 4 total cpu time : 7.8 secs av.it.: 10.3
|
|
thresh= 3.233E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.684E-11
|
|
|
|
iter # 5 total cpu time : 7.9 secs av.it.: 10.3
|
|
thresh= 5.181E-08 alpha_mix = 0.700 |ddv_scf|^2 = 8.250E-13
|
|
|
|
iter # 6 total cpu time : 7.9 secs av.it.: 11.5
|
|
thresh= 9.083E-09 alpha_mix = 0.700 |ddv_scf|^2 = 4.988E-14
|
|
|
|
iter # 7 total cpu time : 8.0 secs av.it.: 11.4
|
|
thresh= 2.233E-09 alpha_mix = 0.700 |ddv_scf|^2 = 9.522E-16
|
|
|
|
iter # 8 total cpu time : 8.0 secs av.it.: 11.9
|
|
thresh= 3.086E-10 alpha_mix = 0.700 |ddv_scf|^2 = 2.596E-15
|
|
|
|
iter # 9 total cpu time : 8.1 secs av.it.: 10.5
|
|
thresh= 5.096E-10 alpha_mix = 0.700 |ddv_scf|^2 = 1.727E-16
|
|
|
|
iter # 10 total cpu time : 8.1 secs av.it.: 11.6
|
|
thresh= 1.314E-10 alpha_mix = 0.700 |ddv_scf|^2 = 4.445E-18
|
|
|
|
iter # 11 total cpu time : 8.1 secs av.it.: 11.4
|
|
thresh= 2.108E-11 alpha_mix = 0.700 |ddv_scf|^2 = 2.616E-19
|
|
|
|
iq = 3 iwann = 3 rPi_q = 0.02426730 -0.00000000 uPi_q = 0.06482537 0.00000000 SH_q = 0.04036159 0.00000000
|
|
|
|
Start linear response calculation for the wannier # 4 spin = 1
|
|
|
|
iter # 1 total cpu time : 8.2 secs av.it.: 12.1
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.907E-06
|
|
|
|
iter # 2 total cpu time : 8.2 secs av.it.: 12.0
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.101E-06
|
|
|
|
iter # 3 total cpu time : 8.3 secs av.it.: 11.9
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.045E-09
|
|
|
|
iter # 4 total cpu time : 8.3 secs av.it.: 10.2
|
|
thresh= 3.233E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.684E-11
|
|
|
|
iter # 5 total cpu time : 8.4 secs av.it.: 10.3
|
|
thresh= 5.181E-08 alpha_mix = 0.700 |ddv_scf|^2 = 8.250E-13
|
|
|
|
iter # 6 total cpu time : 8.4 secs av.it.: 11.5
|
|
thresh= 9.083E-09 alpha_mix = 0.700 |ddv_scf|^2 = 4.987E-14
|
|
|
|
iter # 7 total cpu time : 8.4 secs av.it.: 11.4
|
|
thresh= 2.233E-09 alpha_mix = 0.700 |ddv_scf|^2 = 8.193E-16
|
|
|
|
iter # 8 total cpu time : 8.5 secs av.it.: 11.8
|
|
thresh= 2.862E-10 alpha_mix = 0.700 |ddv_scf|^2 = 1.542E-15
|
|
|
|
iter # 9 total cpu time : 8.5 secs av.it.: 10.6
|
|
thresh= 3.927E-10 alpha_mix = 0.700 |ddv_scf|^2 = 2.571E-16
|
|
|
|
iter # 10 total cpu time : 8.6 secs av.it.: 11.6
|
|
thresh= 1.603E-10 alpha_mix = 0.700 |ddv_scf|^2 = 3.083E-18
|
|
|
|
iter # 11 total cpu time : 8.6 secs av.it.: 11.4
|
|
thresh= 1.756E-11 alpha_mix = 0.700 |ddv_scf|^2 = 1.840E-19
|
|
|
|
iq = 3 iwann = 4 rPi_q = 0.02426730 0.00000000 uPi_q = 0.06482537 -0.00000000 SH_q = 0.04036159 0.00000000
|
|
|
|
Start linear response calculation for the wannier # 5 spin = 1
|
|
|
|
iter # 1 total cpu time : 8.7 secs av.it.: 11.6
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.554E-07
|
|
|
|
iter # 2 total cpu time : 8.7 secs av.it.: 12.1
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.935E-06
|
|
|
|
iter # 3 total cpu time : 8.7 secs av.it.: 11.4
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.222E-09
|
|
|
|
iter # 4 total cpu time : 8.8 secs av.it.: 10.8
|
|
thresh= 5.676E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.000E-11
|
|
|
|
iter # 5 total cpu time : 8.8 secs av.it.: 10.8
|
|
thresh= 4.473E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.111E-12
|
|
|
|
iter # 6 total cpu time : 8.9 secs av.it.: 11.4
|
|
thresh= 1.453E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.053E-14
|
|
|
|
iter # 7 total cpu time : 8.9 secs av.it.: 11.6
|
|
thresh= 2.013E-09 alpha_mix = 0.700 |ddv_scf|^2 = 3.908E-15
|
|
|
|
iter # 8 total cpu time : 9.0 secs av.it.: 11.7
|
|
thresh= 6.251E-10 alpha_mix = 0.700 |ddv_scf|^2 = 1.412E-15
|
|
|
|
iter # 9 total cpu time : 9.0 secs av.it.: 11.6
|
|
thresh= 3.757E-10 alpha_mix = 0.700 |ddv_scf|^2 = 2.592E-16
|
|
|
|
iter # 10 total cpu time : 9.0 secs av.it.: 11.0
|
|
thresh= 1.610E-10 alpha_mix = 0.700 |ddv_scf|^2 = 5.426E-17
|
|
|
|
iter # 11 total cpu time : 9.1 secs av.it.: 10.9
|
|
thresh= 7.366E-11 alpha_mix = 0.700 |ddv_scf|^2 = 3.769E-18
|
|
|
|
iter # 12 total cpu time : 9.1 secs av.it.: 11.4
|
|
thresh= 1.941E-11 alpha_mix = 0.700 |ddv_scf|^2 = 9.928E-19
|
|
|
|
iq = 3 iwann = 5 rPi_q = -0.00000707 0.00000000 uPi_q = 0.00568004 -0.00000000 SH_q = 0.00612288 0.00000000
|
|
|
|
Start linear response calculation for the wannier # 6 spin = 1
|
|
|
|
iter # 1 total cpu time : 9.2 secs av.it.: 12.2
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.825E-06
|
|
|
|
iter # 2 total cpu time : 9.2 secs av.it.: 12.4
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.355E-06
|
|
|
|
iter # 3 total cpu time : 9.3 secs av.it.: 12.1
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.507E-11
|
|
|
|
iter # 4 total cpu time : 9.3 secs av.it.: 10.9
|
|
thresh= 8.664E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.918E-12
|
|
|
|
iter # 5 total cpu time : 9.3 secs av.it.: 11.7
|
|
thresh= 1.708E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.130E-12
|
|
|
|
iter # 6 total cpu time : 9.4 secs av.it.: 10.8
|
|
thresh= 2.032E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.685E-13
|
|
|
|
iter # 7 total cpu time : 9.4 secs av.it.: 11.4
|
|
thresh= 6.845E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.545E-14
|
|
|
|
iter # 8 total cpu time : 9.5 secs av.it.: 11.2
|
|
thresh= 1.595E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.165E-16
|
|
|
|
iter # 9 total cpu time : 9.5 secs av.it.: 11.5
|
|
thresh= 1.471E-10 alpha_mix = 0.700 |ddv_scf|^2 = 2.927E-17
|
|
|
|
iter # 10 total cpu time : 9.6 secs av.it.: 11.7
|
|
thresh= 5.410E-11 alpha_mix = 0.700 |ddv_scf|^2 = 2.242E-19
|
|
|
|
iq = 3 iwann = 6 rPi_q = 0.01015226 0.00000000 uPi_q = 0.03112891 0.00000000 SH_q = 0.01955117 0.00000000
|
|
|
|
Start linear response calculation for the wannier # 7 spin = 1
|
|
|
|
iter # 1 total cpu time : 9.6 secs av.it.: 12.3
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.825E-06
|
|
|
|
iter # 2 total cpu time : 9.7 secs av.it.: 12.4
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.355E-06
|
|
|
|
iter # 3 total cpu time : 9.7 secs av.it.: 12.1
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.507E-11
|
|
|
|
iter # 4 total cpu time : 9.7 secs av.it.: 11.0
|
|
thresh= 8.664E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.938E-12
|
|
|
|
iter # 5 total cpu time : 9.8 secs av.it.: 11.7
|
|
thresh= 1.714E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.188E-12
|
|
|
|
iter # 6 total cpu time : 9.8 secs av.it.: 10.8
|
|
thresh= 2.046E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.628E-13
|
|
|
|
iter # 7 total cpu time : 9.9 secs av.it.: 11.5
|
|
thresh= 6.803E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.544E-14
|
|
|
|
iter # 8 total cpu time : 9.9 secs av.it.: 11.3
|
|
thresh= 1.595E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.165E-16
|
|
|
|
iter # 9 total cpu time : 10.0 secs av.it.: 11.3
|
|
thresh= 1.472E-10 alpha_mix = 0.700 |ddv_scf|^2 = 2.927E-17
|
|
|
|
iter # 10 total cpu time : 10.0 secs av.it.: 11.6
|
|
thresh= 5.410E-11 alpha_mix = 0.700 |ddv_scf|^2 = 2.321E-19
|
|
|
|
iq = 3 iwann = 7 rPi_q = 0.01015219 -0.00000000 uPi_q = 0.03112872 0.00000000 SH_q = 0.01955107 0.00000000
|
|
|
|
Start linear response calculation for the wannier # 8 spin = 1
|
|
|
|
iter # 1 total cpu time : 10.0 secs av.it.: 12.2
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.825E-06
|
|
|
|
iter # 2 total cpu time : 10.1 secs av.it.: 12.4
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.355E-06
|
|
|
|
iter # 3 total cpu time : 10.1 secs av.it.: 12.1
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.507E-11
|
|
|
|
iter # 4 total cpu time : 10.2 secs av.it.: 11.0
|
|
thresh= 8.664E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.914E-12
|
|
|
|
iter # 5 total cpu time : 10.2 secs av.it.: 11.8
|
|
thresh= 1.707E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.116E-12
|
|
|
|
iter # 6 total cpu time : 10.3 secs av.it.: 10.8
|
|
thresh= 2.029E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.699E-13
|
|
|
|
iter # 7 total cpu time : 10.3 secs av.it.: 11.5
|
|
thresh= 6.855E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.545E-14
|
|
|
|
iter # 8 total cpu time : 10.4 secs av.it.: 11.2
|
|
thresh= 1.595E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.165E-16
|
|
|
|
iter # 9 total cpu time : 10.4 secs av.it.: 11.4
|
|
thresh= 1.471E-10 alpha_mix = 0.700 |ddv_scf|^2 = 2.927E-17
|
|
|
|
iter # 10 total cpu time : 10.4 secs av.it.: 11.4
|
|
thresh= 5.410E-11 alpha_mix = 0.700 |ddv_scf|^2 = 2.243E-19
|
|
|
|
iq = 3 iwann = 8 rPi_q = 0.01015223 -0.00000000 uPi_q = 0.03112882 -0.00000000 SH_q = 0.01955112 -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= PW
|
|
( 1 4 0 0 0 0 0)
|
|
|
|
celldm(1)= 10.263102 celldm(2)= 0.000000 celldm(3)= 0.000000
|
|
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
|
|
|
|
crystal axes: (cart. coord. in units of alat)
|
|
a(1) = ( -0.500000 0.000000 0.500000 )
|
|
a(2) = ( 0.000000 0.500000 0.500000 )
|
|
a(3) = ( -0.500000 0.500000 0.000000 )
|
|
|
|
reciprocal axes: (cart. coord. in units 2 pi/alat)
|
|
b(1) = ( -1.000000 -1.000000 1.000000 )
|
|
b(2) = ( 1.000000 1.000000 1.000000 )
|
|
b(3) = ( -1.000000 1.000000 -1.000000 )
|
|
|
|
|
|
PseudoPot. # 1 for Si read from file:
|
|
/home/colonna_n/CODES/q-e-kcw/pseudo/Si.upf
|
|
MD5 check sum: 9e2d726316af3d4752eea8ab0afbb951
|
|
Pseudo is Norm-conserving + core correction, Zval = 4.0
|
|
Generated using ONCVPSP code by D. R. Hamann
|
|
Using radial grid of 1510 points, 6 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 0
|
|
l(3) = 1
|
|
l(4) = 1
|
|
l(5) = 2
|
|
l(6) = 2
|
|
|
|
atomic species valence mass pseudopotential
|
|
Si 4.00 28.08500 Si( 1.00)
|
|
|
|
Starting magnetic structure
|
|
atomic species magnetization
|
|
Si 0.000
|
|
|
|
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 > 1.45 MB
|
|
|
|
Estimated total dynamical RAM > 11.56 MB
|
|
|
|
The potential is recalculated from file :
|
|
/home/colonna_n/CODES/q-e-kcw/tempdir/kcw/q4/Si.save/charge-density
|
|
|
|
Starting wfcs are 8 atomic wfcs
|
|
|
|
Band Structure Calculation
|
|
Davidson diagonalization with overlap
|
|
|
|
ethr = 1.25E-10, avg # of iterations = 10.1
|
|
|
|
total cpu time spent up to now is -1.0 secs
|
|
|
|
End of band structure calculation
|
|
|
|
------ SPIN UP ------------
|
|
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 411 PWs) bands (ev):
|
|
|
|
-5.7058 6.3432 6.3432 6.3432 8.7374 8.7374 8.7374
|
|
|
|
k = 0.0000 1.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k =-0.5000 0.5000-0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k =-0.5000 1.5000-0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 0.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 0.5000 1.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 0.0000 1.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k = 0.0000 2.0000 0.0000 ( 411 PWs) bands (ev):
|
|
|
|
-5.7058 6.3432 6.3432 6.3432 8.7374 8.7374 8.7374
|
|
|
|
k =-0.5000-0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k =-0.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k =-1.0000 0.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k =-1.0000 1.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k = 0.0000 0.0000 1.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k = 0.0000 1.0000 1.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k =-0.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k =-0.5000 1.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
------ SPIN DOWN ----------
|
|
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 411 PWs) bands (ev):
|
|
|
|
-5.7058 6.3432 6.3432 6.3432 8.7374 8.7374 8.7374
|
|
|
|
k = 0.0000 1.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k =-0.5000 0.5000-0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k =-0.5000 1.5000-0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 0.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 0.5000 1.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 0.0000 1.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k = 0.0000 2.0000 0.0000 ( 411 PWs) bands (ev):
|
|
|
|
-5.7058 6.3432 6.3432 6.3432 8.7374 8.7374 8.7374
|
|
|
|
k =-0.5000-0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k =-0.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k =-1.0000 0.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k =-1.0000 1.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k = 0.0000 0.0000 1.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k = 0.0000 1.0000 1.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k =-0.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k =-0.5000 1.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
highest occupied, lowest unoccupied level (ev): 6.3432 6.7657
|
|
|
|
Writing all to output data dir /home/colonna_n/CODES/q-e-kcw/tempdir/kcw/q4/Si.save/ :
|
|
XML data file, pseudopotentials, collected wavefunctions
|
|
|
|
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 : 10.7 secs av.it.: 12.0
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.737E-06
|
|
|
|
iter # 2 total cpu time : 10.7 secs av.it.: 12.4
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 8.266E-06
|
|
|
|
iter # 3 total cpu time : 10.8 secs av.it.: 12.0
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.131E-08
|
|
|
|
iter # 4 total cpu time : 10.8 secs av.it.: 10.2
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 8.701E-11
|
|
|
|
iter # 5 total cpu time : 10.8 secs av.it.: 10.1
|
|
thresh= 9.328E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.832E-11
|
|
|
|
iter # 6 total cpu time : 10.9 secs av.it.: 10.1
|
|
thresh= 4.281E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.555E-12
|
|
|
|
iter # 7 total cpu time : 10.9 secs av.it.: 11.1
|
|
thresh= 1.598E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.254E-13
|
|
|
|
iter # 8 total cpu time : 11.0 secs av.it.: 11.2
|
|
thresh= 3.541E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.578E-14
|
|
|
|
iter # 9 total cpu time : 11.0 secs av.it.: 11.6
|
|
thresh= 1.606E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.835E-14
|
|
|
|
iter # 10 total cpu time : 11.0 secs av.it.: 10.8
|
|
thresh= 1.355E-09 alpha_mix = 0.700 |ddv_scf|^2 = 9.869E-16
|
|
|
|
iter # 11 total cpu time : 11.1 secs av.it.: 11.6
|
|
thresh= 3.141E-10 alpha_mix = 0.700 |ddv_scf|^2 = 3.476E-16
|
|
|
|
iter # 12 total cpu time : 11.1 secs av.it.: 11.1
|
|
thresh= 1.865E-10 alpha_mix = 0.700 |ddv_scf|^2 = 3.091E-17
|
|
|
|
iter # 13 total cpu time : 11.2 secs av.it.: 11.9
|
|
thresh= 5.560E-11 alpha_mix = 0.700 |ddv_scf|^2 = 1.480E-17
|
|
|
|
iter # 14 total cpu time : 11.2 secs av.it.: 11.2
|
|
thresh= 3.847E-11 alpha_mix = 0.700 |ddv_scf|^2 = 1.830E-18
|
|
|
|
iter # 15 total cpu time : 11.3 secs av.it.: 11.5
|
|
thresh= 1.353E-11 alpha_mix = 0.700 |ddv_scf|^2 = 9.085E-19
|
|
|
|
iq = 4 iwann = 1 rPi_q = 0.01376782 -0.00000000 uPi_q = 0.05092909 -0.00000000 SH_q = 0.03328196 0.00000000
|
|
|
|
Start linear response calculation for the wannier # 2 spin = 1
|
|
|
|
iter # 1 total cpu time : 11.3 secs av.it.: 12.0
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.737E-06
|
|
|
|
iter # 2 total cpu time : 11.4 secs av.it.: 12.5
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 8.266E-06
|
|
|
|
iter # 3 total cpu time : 11.4 secs av.it.: 12.0
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.131E-08
|
|
|
|
iter # 4 total cpu time : 11.4 secs av.it.: 10.2
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 8.701E-11
|
|
|
|
iter # 5 total cpu time : 11.5 secs av.it.: 10.2
|
|
thresh= 9.328E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.832E-11
|
|
|
|
iter # 6 total cpu time : 11.5 secs av.it.: 10.2
|
|
thresh= 4.281E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.555E-12
|
|
|
|
iter # 7 total cpu time : 11.6 secs av.it.: 11.1
|
|
thresh= 1.598E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.254E-13
|
|
|
|
iter # 8 total cpu time : 11.6 secs av.it.: 11.2
|
|
thresh= 3.541E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.579E-14
|
|
|
|
iter # 9 total cpu time : 11.6 secs av.it.: 11.8
|
|
thresh= 1.606E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.839E-14
|
|
|
|
iter # 10 total cpu time : 11.7 secs av.it.: 10.8
|
|
thresh= 1.356E-09 alpha_mix = 0.700 |ddv_scf|^2 = 9.861E-16
|
|
|
|
iter # 11 total cpu time : 11.7 secs av.it.: 11.6
|
|
thresh= 3.140E-10 alpha_mix = 0.700 |ddv_scf|^2 = 3.464E-16
|
|
|
|
iter # 12 total cpu time : 11.8 secs av.it.: 11.1
|
|
thresh= 1.861E-10 alpha_mix = 0.700 |ddv_scf|^2 = 3.048E-17
|
|
|
|
iter # 13 total cpu time : 11.8 secs av.it.: 11.8
|
|
thresh= 5.521E-11 alpha_mix = 0.700 |ddv_scf|^2 = 1.378E-17
|
|
|
|
iter # 14 total cpu time : 11.9 secs av.it.: 11.2
|
|
thresh= 3.712E-11 alpha_mix = 0.700 |ddv_scf|^2 = 1.631E-18
|
|
|
|
iter # 15 total cpu time : 11.9 secs av.it.: 11.4
|
|
thresh= 1.277E-11 alpha_mix = 0.700 |ddv_scf|^2 = 7.713E-19
|
|
|
|
iq = 4 iwann = 2 rPi_q = 0.01376782 -0.00000001 uPi_q = 0.05092909 -0.00000000 SH_q = 0.03328196 -0.00000000
|
|
|
|
Start linear response calculation for the wannier # 3 spin = 1
|
|
|
|
iter # 1 total cpu time : 12.0 secs av.it.: 12.0
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.737E-06
|
|
|
|
iter # 2 total cpu time : 12.0 secs av.it.: 12.5
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 8.266E-06
|
|
|
|
iter # 3 total cpu time : 12.1 secs av.it.: 12.0
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.131E-08
|
|
|
|
iter # 4 total cpu time : 12.1 secs av.it.: 10.2
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 8.701E-11
|
|
|
|
iter # 5 total cpu time : 12.2 secs av.it.: 10.2
|
|
thresh= 9.328E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.832E-11
|
|
|
|
iter # 6 total cpu time : 12.2 secs av.it.: 10.2
|
|
thresh= 4.281E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.555E-12
|
|
|
|
iter # 7 total cpu time : 12.2 secs av.it.: 11.1
|
|
thresh= 1.598E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.254E-13
|
|
|
|
iter # 8 total cpu time : 12.3 secs av.it.: 11.2
|
|
thresh= 3.541E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.580E-14
|
|
|
|
iter # 9 total cpu time : 12.3 secs av.it.: 11.8
|
|
thresh= 1.606E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.842E-14
|
|
|
|
iter # 10 total cpu time : 12.4 secs av.it.: 10.8
|
|
thresh= 1.357E-09 alpha_mix = 0.700 |ddv_scf|^2 = 9.866E-16
|
|
|
|
iter # 11 total cpu time : 12.4 secs av.it.: 11.6
|
|
thresh= 3.141E-10 alpha_mix = 0.700 |ddv_scf|^2 = 3.470E-16
|
|
|
|
iter # 12 total cpu time : 12.5 secs av.it.: 11.1
|
|
thresh= 1.863E-10 alpha_mix = 0.700 |ddv_scf|^2 = 3.062E-17
|
|
|
|
iter # 13 total cpu time : 12.5 secs av.it.: 11.8
|
|
thresh= 5.533E-11 alpha_mix = 0.700 |ddv_scf|^2 = 1.408E-17
|
|
|
|
iter # 14 total cpu time : 12.6 secs av.it.: 11.2
|
|
thresh= 3.752E-11 alpha_mix = 0.700 |ddv_scf|^2 = 1.696E-18
|
|
|
|
iter # 15 total cpu time : 12.6 secs av.it.: 11.6
|
|
thresh= 1.302E-11 alpha_mix = 0.700 |ddv_scf|^2 = 8.194E-19
|
|
|
|
iq = 4 iwann = 3 rPi_q = 0.01376782 0.00000001 uPi_q = 0.05092909 0.00000000 SH_q = 0.03328196 -0.00000000
|
|
|
|
Start linear response calculation for the wannier # 4 spin = 1
|
|
|
|
iter # 1 total cpu time : 12.6 secs av.it.: 12.0
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.737E-06
|
|
|
|
iter # 2 total cpu time : 12.7 secs av.it.: 12.5
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 8.266E-06
|
|
|
|
iter # 3 total cpu time : 12.7 secs av.it.: 12.0
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.131E-08
|
|
|
|
iter # 4 total cpu time : 12.8 secs av.it.: 10.2
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 8.701E-11
|
|
|
|
iter # 5 total cpu time : 12.8 secs av.it.: 10.2
|
|
thresh= 9.328E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.832E-11
|
|
|
|
iter # 6 total cpu time : 12.9 secs av.it.: 10.2
|
|
thresh= 4.281E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.555E-12
|
|
|
|
iter # 7 total cpu time : 12.9 secs av.it.: 11.1
|
|
thresh= 1.598E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.254E-13
|
|
|
|
iter # 8 total cpu time : 12.9 secs av.it.: 11.2
|
|
thresh= 3.541E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.578E-14
|
|
|
|
iter # 9 total cpu time : 13.0 secs av.it.: 11.8
|
|
thresh= 1.606E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.836E-14
|
|
|
|
iter # 10 total cpu time : 13.0 secs av.it.: 10.8
|
|
thresh= 1.355E-09 alpha_mix = 0.700 |ddv_scf|^2 = 9.871E-16
|
|
|
|
iter # 11 total cpu time : 13.1 secs av.it.: 11.6
|
|
thresh= 3.142E-10 alpha_mix = 0.700 |ddv_scf|^2 = 3.478E-16
|
|
|
|
iter # 12 total cpu time : 13.1 secs av.it.: 11.1
|
|
thresh= 1.865E-10 alpha_mix = 0.700 |ddv_scf|^2 = 3.094E-17
|
|
|
|
iter # 13 total cpu time : 13.2 secs av.it.: 11.9
|
|
thresh= 5.562E-11 alpha_mix = 0.700 |ddv_scf|^2 = 1.485E-17
|
|
|
|
iter # 14 total cpu time : 13.2 secs av.it.: 11.2
|
|
thresh= 3.853E-11 alpha_mix = 0.700 |ddv_scf|^2 = 1.838E-18
|
|
|
|
iter # 15 total cpu time : 13.3 secs av.it.: 11.6
|
|
thresh= 1.356E-11 alpha_mix = 0.700 |ddv_scf|^2 = 9.140E-19
|
|
|
|
iq = 4 iwann = 4 rPi_q = 0.01376782 -0.00000001 uPi_q = 0.05092909 -0.00000000 SH_q = 0.03328196 0.00000000
|
|
|
|
Start linear response calculation for the wannier # 5 spin = 1
|
|
|
|
iter # 1 total cpu time : 13.3 secs av.it.: 11.7
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.982E-07
|
|
|
|
iter # 2 total cpu time : 13.3 secs av.it.: 11.9
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.609E-06
|
|
|
|
iter # 3 total cpu time : 13.4 secs av.it.: 11.6
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.431E-09
|
|
|
|
iter # 4 total cpu time : 13.4 secs av.it.: 10.2
|
|
thresh= 8.621E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.819E-11
|
|
|
|
iter # 5 total cpu time : 13.5 secs av.it.: 10.8
|
|
thresh= 4.265E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.872E-12
|
|
|
|
iter # 6 total cpu time : 13.5 secs av.it.: 11.4
|
|
thresh= 1.968E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.105E-12
|
|
|
|
iter # 7 total cpu time : 13.6 secs av.it.: 11.2
|
|
thresh= 1.051E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.096E-13
|
|
|
|
iter # 8 total cpu time : 13.6 secs av.it.: 11.6
|
|
thresh= 3.311E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.124E-14
|
|
|
|
iter # 9 total cpu time : 13.6 secs av.it.: 11.2
|
|
thresh= 1.457E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.751E-14
|
|
|
|
iter # 10 total cpu time : 13.7 secs av.it.: 10.9
|
|
thresh= 1.659E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.779E-16
|
|
|
|
iter # 11 total cpu time : 13.7 secs av.it.: 11.6
|
|
thresh= 1.667E-10 alpha_mix = 0.700 |ddv_scf|^2 = 1.974E-16
|
|
|
|
iter # 12 total cpu time : 13.8 secs av.it.: 11.2
|
|
thresh= 1.405E-10 alpha_mix = 0.700 |ddv_scf|^2 = 2.902E-17
|
|
|
|
iter # 13 total cpu time : 13.8 secs av.it.: 11.2
|
|
thresh= 5.387E-11 alpha_mix = 0.700 |ddv_scf|^2 = 6.809E-18
|
|
|
|
iter # 14 total cpu time : 13.9 secs av.it.: 11.4
|
|
thresh= 2.609E-11 alpha_mix = 0.700 |ddv_scf|^2 = 1.026E-18
|
|
|
|
iter # 15 total cpu time : 13.9 secs av.it.: 11.7
|
|
thresh= 1.013E-11 alpha_mix = 0.700 |ddv_scf|^2 = 4.954E-19
|
|
|
|
iq = 4 iwann = 5 rPi_q = 0.00222610 0.00000000 uPi_q = 0.01184548 -0.00000000 SH_q = 0.00951636 -0.00000000
|
|
|
|
Start linear response calculation for the wannier # 6 spin = 1
|
|
|
|
iter # 1 total cpu time : 14.0 secs av.it.: 11.8
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.983E-07
|
|
|
|
iter # 2 total cpu time : 14.0 secs av.it.: 11.9
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.609E-06
|
|
|
|
iter # 3 total cpu time : 14.0 secs av.it.: 11.7
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.431E-09
|
|
|
|
iter # 4 total cpu time : 14.1 secs av.it.: 10.1
|
|
thresh= 8.621E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.819E-11
|
|
|
|
iter # 5 total cpu time : 14.1 secs av.it.: 10.8
|
|
thresh= 4.265E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.872E-12
|
|
|
|
iter # 6 total cpu time : 14.2 secs av.it.: 11.5
|
|
thresh= 1.968E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.105E-12
|
|
|
|
iter # 7 total cpu time : 14.2 secs av.it.: 11.4
|
|
thresh= 1.051E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.096E-13
|
|
|
|
iter # 8 total cpu time : 14.3 secs av.it.: 11.6
|
|
thresh= 3.311E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.122E-14
|
|
|
|
iter # 9 total cpu time : 14.3 secs av.it.: 11.4
|
|
thresh= 1.457E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.747E-14
|
|
|
|
iter # 10 total cpu time : 14.3 secs av.it.: 10.8
|
|
thresh= 1.658E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.767E-16
|
|
|
|
iter # 11 total cpu time : 14.4 secs av.it.: 11.6
|
|
thresh= 1.663E-10 alpha_mix = 0.700 |ddv_scf|^2 = 1.948E-16
|
|
|
|
iter # 12 total cpu time : 14.4 secs av.it.: 11.2
|
|
thresh= 1.396E-10 alpha_mix = 0.700 |ddv_scf|^2 = 2.899E-17
|
|
|
|
iter # 13 total cpu time : 14.5 secs av.it.: 11.2
|
|
thresh= 5.384E-11 alpha_mix = 0.700 |ddv_scf|^2 = 6.840E-18
|
|
|
|
iter # 14 total cpu time : 14.5 secs av.it.: 11.5
|
|
thresh= 2.615E-11 alpha_mix = 0.700 |ddv_scf|^2 = 1.022E-18
|
|
|
|
iter # 15 total cpu time : 14.6 secs av.it.: 11.8
|
|
thresh= 1.011E-11 alpha_mix = 0.700 |ddv_scf|^2 = 4.968E-19
|
|
|
|
iq = 4 iwann = 6 rPi_q = 0.00222614 -0.00000000 uPi_q = 0.01184560 0.00000000 SH_q = 0.00951643 0.00000000
|
|
|
|
Start linear response calculation for the wannier # 7 spin = 1
|
|
|
|
iter # 1 total cpu time : 14.6 secs av.it.: 11.6
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.982E-07
|
|
|
|
iter # 2 total cpu time : 14.7 secs av.it.: 11.9
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.609E-06
|
|
|
|
iter # 3 total cpu time : 14.7 secs av.it.: 11.6
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.431E-09
|
|
|
|
iter # 4 total cpu time : 14.7 secs av.it.: 10.2
|
|
thresh= 8.621E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.819E-11
|
|
|
|
iter # 5 total cpu time : 14.8 secs av.it.: 10.8
|
|
thresh= 4.265E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.872E-12
|
|
|
|
iter # 6 total cpu time : 14.8 secs av.it.: 11.4
|
|
thresh= 1.968E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.105E-12
|
|
|
|
iter # 7 total cpu time : 14.9 secs av.it.: 11.2
|
|
thresh= 1.051E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.096E-13
|
|
|
|
iter # 8 total cpu time : 14.9 secs av.it.: 11.8
|
|
thresh= 3.311E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.128E-14
|
|
|
|
iter # 9 total cpu time : 15.0 secs av.it.: 11.3
|
|
thresh= 1.459E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.757E-14
|
|
|
|
iter # 10 total cpu time : 15.0 secs av.it.: 10.9
|
|
thresh= 1.660E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.809E-16
|
|
|
|
iter # 11 total cpu time : 15.0 secs av.it.: 11.6
|
|
thresh= 1.676E-10 alpha_mix = 0.700 |ddv_scf|^2 = 2.040E-16
|
|
|
|
iter # 12 total cpu time : 15.1 secs av.it.: 11.2
|
|
thresh= 1.428E-10 alpha_mix = 0.700 |ddv_scf|^2 = 2.907E-17
|
|
|
|
iter # 13 total cpu time : 15.1 secs av.it.: 11.2
|
|
thresh= 5.392E-11 alpha_mix = 0.700 |ddv_scf|^2 = 6.738E-18
|
|
|
|
iter # 14 total cpu time : 15.2 secs av.it.: 11.6
|
|
thresh= 2.596E-11 alpha_mix = 0.700 |ddv_scf|^2 = 1.038E-18
|
|
|
|
iter # 15 total cpu time : 15.2 secs av.it.: 11.8
|
|
thresh= 1.019E-11 alpha_mix = 0.700 |ddv_scf|^2 = 4.934E-19
|
|
|
|
iq = 4 iwann = 7 rPi_q = 0.00222607 -0.00000000 uPi_q = 0.01184540 0.00000000 SH_q = 0.00951632 0.00000000
|
|
|
|
Start linear response calculation for the wannier # 8 spin = 1
|
|
|
|
iter # 1 total cpu time : 15.3 secs av.it.: 11.7
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.982E-07
|
|
|
|
iter # 2 total cpu time : 15.3 secs av.it.: 12.0
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.609E-06
|
|
|
|
iter # 3 total cpu time : 15.3 secs av.it.: 11.6
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.431E-09
|
|
|
|
iter # 4 total cpu time : 15.4 secs av.it.: 10.2
|
|
thresh= 8.621E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.819E-11
|
|
|
|
iter # 5 total cpu time : 15.4 secs av.it.: 10.9
|
|
thresh= 4.265E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.872E-12
|
|
|
|
iter # 6 total cpu time : 15.5 secs av.it.: 11.5
|
|
thresh= 1.968E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.105E-12
|
|
|
|
iter # 7 total cpu time : 15.5 secs av.it.: 11.4
|
|
thresh= 1.051E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.096E-13
|
|
|
|
iter # 8 total cpu time : 15.6 secs av.it.: 11.6
|
|
thresh= 3.311E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.125E-14
|
|
|
|
iter # 9 total cpu time : 15.6 secs av.it.: 11.3
|
|
thresh= 1.458E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.751E-14
|
|
|
|
iter # 10 total cpu time : 15.6 secs av.it.: 10.9
|
|
thresh= 1.659E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.783E-16
|
|
|
|
iter # 11 total cpu time : 15.7 secs av.it.: 11.6
|
|
thresh= 1.668E-10 alpha_mix = 0.700 |ddv_scf|^2 = 1.983E-16
|
|
|
|
iter # 12 total cpu time : 15.7 secs av.it.: 11.2
|
|
thresh= 1.408E-10 alpha_mix = 0.700 |ddv_scf|^2 = 2.903E-17
|
|
|
|
iter # 13 total cpu time : 15.8 secs av.it.: 11.2
|
|
thresh= 5.388E-11 alpha_mix = 0.700 |ddv_scf|^2 = 6.798E-18
|
|
|
|
iter # 14 total cpu time : 15.8 secs av.it.: 11.5
|
|
thresh= 2.607E-11 alpha_mix = 0.700 |ddv_scf|^2 = 1.027E-18
|
|
|
|
iter # 15 total cpu time : 15.9 secs av.it.: 11.6
|
|
thresh= 1.014E-11 alpha_mix = 0.700 |ddv_scf|^2 = 4.953E-19
|
|
|
|
iq = 4 iwann = 8 rPi_q = 0.00222611 0.00000000 uPi_q = 0.01184551 -0.00000000 SH_q = 0.00951638 -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= PW
|
|
( 1 4 0 0 0 0 0)
|
|
|
|
celldm(1)= 10.263102 celldm(2)= 0.000000 celldm(3)= 0.000000
|
|
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
|
|
|
|
crystal axes: (cart. coord. in units of alat)
|
|
a(1) = ( -0.500000 0.000000 0.500000 )
|
|
a(2) = ( 0.000000 0.500000 0.500000 )
|
|
a(3) = ( -0.500000 0.500000 0.000000 )
|
|
|
|
reciprocal axes: (cart. coord. in units 2 pi/alat)
|
|
b(1) = ( -1.000000 -1.000000 1.000000 )
|
|
b(2) = ( 1.000000 1.000000 1.000000 )
|
|
b(3) = ( -1.000000 1.000000 -1.000000 )
|
|
|
|
|
|
PseudoPot. # 1 for Si read from file:
|
|
/home/colonna_n/CODES/q-e-kcw/pseudo/Si.upf
|
|
MD5 check sum: 9e2d726316af3d4752eea8ab0afbb951
|
|
Pseudo is Norm-conserving + core correction, Zval = 4.0
|
|
Generated using ONCVPSP code by D. R. Hamann
|
|
Using radial grid of 1510 points, 6 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 0
|
|
l(3) = 1
|
|
l(4) = 1
|
|
l(5) = 2
|
|
l(6) = 2
|
|
|
|
atomic species valence mass pseudopotential
|
|
Si 4.00 28.08500 Si( 1.00)
|
|
|
|
Starting magnetic structure
|
|
atomic species magnetization
|
|
Si 0.000
|
|
|
|
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 > 1.44 MB
|
|
|
|
Estimated total dynamical RAM > 11.51 MB
|
|
|
|
The potential is recalculated from file :
|
|
/home/colonna_n/CODES/q-e-kcw/tempdir/kcw/q5/Si.save/charge-density
|
|
|
|
Starting wfcs are 8 atomic wfcs
|
|
|
|
Band Structure Calculation
|
|
Davidson diagonalization with overlap
|
|
|
|
ethr = 1.25E-10, avg # of iterations = 10.1
|
|
|
|
total cpu time spent up to now is -1.0 secs
|
|
|
|
End of band structure calculation
|
|
|
|
------ SPIN UP ------------
|
|
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 411 PWs) bands (ev):
|
|
|
|
-5.7058 6.3432 6.3432 6.3432 8.7374 8.7374 8.7374
|
|
|
|
k =-0.5000-0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k =-0.5000 0.5000-0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k =-1.0000 0.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k = 0.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 0.0000 0.0000 1.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k = 0.0000 1.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k =-0.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k =-0.5000-0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k =-1.0000-1.0000 1.0000 ( 411 PWs) bands (ev):
|
|
|
|
-5.7058 6.3432 6.3432 6.3432 8.7374 8.7374 8.7374
|
|
|
|
k =-1.0000 0.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k =-1.5000-0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 0.0000 0.0000 1.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k =-0.5000-0.5000 1.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k =-0.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k =-1.0000 0.0000 1.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
------ SPIN DOWN ----------
|
|
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 411 PWs) bands (ev):
|
|
|
|
-5.7058 6.3432 6.3432 6.3432 8.7374 8.7374 8.7374
|
|
|
|
k =-0.5000-0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k =-0.5000 0.5000-0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k =-1.0000 0.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k = 0.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 0.0000 0.0000 1.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k = 0.0000 1.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k =-0.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k =-0.5000-0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k =-1.0000-1.0000 1.0000 ( 411 PWs) bands (ev):
|
|
|
|
-5.7058 6.3432 6.3432 6.3432 8.7374 8.7374 8.7374
|
|
|
|
k =-1.0000 0.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k =-1.5000-0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 0.0000 0.0000 1.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k =-0.5000-0.5000 1.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k =-0.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k =-1.0000 0.0000 1.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
highest occupied, lowest unoccupied level (ev): 6.3432 6.7657
|
|
|
|
Writing all to output data dir /home/colonna_n/CODES/q-e-kcw/tempdir/kcw/q5/Si.save/ :
|
|
XML data file, pseudopotentials, collected wavefunctions
|
|
|
|
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 : 16.1 secs av.it.: 12.1
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.907E-06
|
|
|
|
iter # 2 total cpu time : 16.1 secs av.it.: 12.1
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.101E-06
|
|
|
|
iter # 3 total cpu time : 16.2 secs av.it.: 11.9
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.045E-09
|
|
|
|
iter # 4 total cpu time : 16.2 secs av.it.: 10.4
|
|
thresh= 3.233E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.684E-11
|
|
|
|
iter # 5 total cpu time : 16.2 secs av.it.: 10.4
|
|
thresh= 5.181E-08 alpha_mix = 0.700 |ddv_scf|^2 = 8.250E-13
|
|
|
|
iter # 6 total cpu time : 16.3 secs av.it.: 11.5
|
|
thresh= 9.083E-09 alpha_mix = 0.700 |ddv_scf|^2 = 4.986E-14
|
|
|
|
iter # 7 total cpu time : 16.3 secs av.it.: 11.4
|
|
thresh= 2.233E-09 alpha_mix = 0.700 |ddv_scf|^2 = 9.481E-16
|
|
|
|
iter # 8 total cpu time : 16.4 secs av.it.: 11.9
|
|
thresh= 3.079E-10 alpha_mix = 0.700 |ddv_scf|^2 = 2.571E-15
|
|
|
|
iter # 9 total cpu time : 16.4 secs av.it.: 10.5
|
|
thresh= 5.070E-10 alpha_mix = 0.700 |ddv_scf|^2 = 1.741E-16
|
|
|
|
iter # 10 total cpu time : 16.5 secs av.it.: 11.6
|
|
thresh= 1.320E-10 alpha_mix = 0.700 |ddv_scf|^2 = 4.422E-18
|
|
|
|
iter # 11 total cpu time : 16.5 secs av.it.: 11.3
|
|
thresh= 2.103E-11 alpha_mix = 0.700 |ddv_scf|^2 = 2.604E-19
|
|
|
|
iq = 5 iwann = 1 rPi_q = 0.02426730 0.00000000 uPi_q = 0.06482537 -0.00000000 SH_q = 0.04036159 0.00000000
|
|
|
|
Start linear response calculation for the wannier # 2 spin = 1
|
|
|
|
iter # 1 total cpu time : 16.5 secs av.it.: 12.1
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.907E-06
|
|
|
|
iter # 2 total cpu time : 16.6 secs av.it.: 12.0
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.101E-06
|
|
|
|
iter # 3 total cpu time : 16.6 secs av.it.: 11.8
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.045E-09
|
|
|
|
iter # 4 total cpu time : 16.7 secs av.it.: 10.3
|
|
thresh= 3.233E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.684E-11
|
|
|
|
iter # 5 total cpu time : 16.7 secs av.it.: 10.4
|
|
thresh= 5.181E-08 alpha_mix = 0.700 |ddv_scf|^2 = 8.250E-13
|
|
|
|
iter # 6 total cpu time : 16.8 secs av.it.: 11.5
|
|
thresh= 9.083E-09 alpha_mix = 0.700 |ddv_scf|^2 = 4.986E-14
|
|
|
|
iter # 7 total cpu time : 16.8 secs av.it.: 11.4
|
|
thresh= 2.233E-09 alpha_mix = 0.700 |ddv_scf|^2 = 8.459E-16
|
|
|
|
iter # 8 total cpu time : 16.8 secs av.it.: 11.8
|
|
thresh= 2.908E-10 alpha_mix = 0.700 |ddv_scf|^2 = 1.794E-15
|
|
|
|
iter # 9 total cpu time : 16.9 secs av.it.: 10.5
|
|
thresh= 4.236E-10 alpha_mix = 0.700 |ddv_scf|^2 = 2.308E-16
|
|
|
|
iter # 10 total cpu time : 16.9 secs av.it.: 11.6
|
|
thresh= 1.519E-10 alpha_mix = 0.700 |ddv_scf|^2 = 3.471E-18
|
|
|
|
iter # 11 total cpu time : 17.0 secs av.it.: 11.4
|
|
thresh= 1.863E-11 alpha_mix = 0.700 |ddv_scf|^2 = 2.049E-19
|
|
|
|
iq = 5 iwann = 2 rPi_q = 0.02426730 -0.00000000 uPi_q = 0.06482537 -0.00000000 SH_q = 0.04036159 0.00000000
|
|
|
|
Start linear response calculation for the wannier # 3 spin = 1
|
|
|
|
iter # 1 total cpu time : 17.0 secs av.it.: 12.1
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.907E-06
|
|
|
|
iter # 2 total cpu time : 17.1 secs av.it.: 12.1
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.101E-06
|
|
|
|
iter # 3 total cpu time : 17.1 secs av.it.: 11.9
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.045E-09
|
|
|
|
iter # 4 total cpu time : 17.1 secs av.it.: 10.3
|
|
thresh= 3.233E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.684E-11
|
|
|
|
iter # 5 total cpu time : 17.2 secs av.it.: 10.3
|
|
thresh= 5.181E-08 alpha_mix = 0.700 |ddv_scf|^2 = 8.250E-13
|
|
|
|
iter # 6 total cpu time : 17.2 secs av.it.: 11.4
|
|
thresh= 9.083E-09 alpha_mix = 0.700 |ddv_scf|^2 = 4.984E-14
|
|
|
|
iter # 7 total cpu time : 17.3 secs av.it.: 11.3
|
|
thresh= 2.232E-09 alpha_mix = 0.700 |ddv_scf|^2 = 7.222E-16
|
|
|
|
iter # 8 total cpu time : 17.3 secs av.it.: 11.8
|
|
thresh= 2.687E-10 alpha_mix = 0.700 |ddv_scf|^2 = 3.869E-16
|
|
|
|
iter # 9 total cpu time : 17.4 secs av.it.: 10.8
|
|
thresh= 1.967E-10 alpha_mix = 0.700 |ddv_scf|^2 = 4.788E-16
|
|
|
|
iter # 10 total cpu time : 17.4 secs av.it.: 11.0
|
|
thresh= 2.188E-10 alpha_mix = 0.700 |ddv_scf|^2 = 7.583E-19
|
|
|
|
iq = 5 iwann = 3 rPi_q = 0.02426732 0.00000000 uPi_q = 0.06482537 0.00000000 SH_q = 0.04036159 -0.00000000
|
|
|
|
Start linear response calculation for the wannier # 4 spin = 1
|
|
|
|
iter # 1 total cpu time : 17.4 secs av.it.: 11.8
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.579E-05
|
|
|
|
iter # 2 total cpu time : 17.5 secs av.it.: 12.8
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 8.514E-05
|
|
|
|
iter # 3 total cpu time : 17.5 secs av.it.: 12.4
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.211E-09
|
|
|
|
iter # 4 total cpu time : 17.6 secs av.it.: 10.4
|
|
thresh= 4.702E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.058E-10
|
|
|
|
iter # 5 total cpu time : 17.6 secs av.it.: 10.6
|
|
thresh= 1.434E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.232E-12
|
|
|
|
iter # 6 total cpu time : 17.7 secs av.it.: 11.2
|
|
thresh= 2.287E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.101E-13
|
|
|
|
iter # 7 total cpu time : 17.7 secs av.it.: 10.9
|
|
thresh= 3.318E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.123E-14
|
|
|
|
iter # 8 total cpu time : 17.7 secs av.it.: 11.3
|
|
thresh= 1.060E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.237E-16
|
|
|
|
iter # 9 total cpu time : 17.8 secs av.it.: 11.4
|
|
thresh= 1.496E-10 alpha_mix = 0.700 |ddv_scf|^2 = 2.220E-17
|
|
|
|
iter # 10 total cpu time : 17.8 secs av.it.: 11.8
|
|
thresh= 4.712E-11 alpha_mix = 0.700 |ddv_scf|^2 = 1.668E-18
|
|
|
|
iter # 11 total cpu time : 17.9 secs av.it.: 11.6
|
|
thresh= 1.292E-11 alpha_mix = 0.700 |ddv_scf|^2 = 2.717E-19
|
|
|
|
iq = 5 iwann = 4 rPi_q = 0.00998932 0.00000000 uPi_q = 0.05952884 -0.00000000 SH_q = 0.03746804 -0.00000000
|
|
|
|
Start linear response calculation for the wannier # 5 spin = 1
|
|
|
|
iter # 1 total cpu time : 17.9 secs av.it.: 12.3
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.825E-06
|
|
|
|
iter # 2 total cpu time : 18.0 secs av.it.: 12.4
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.355E-06
|
|
|
|
iter # 3 total cpu time : 18.0 secs av.it.: 12.0
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.507E-11
|
|
|
|
iter # 4 total cpu time : 18.0 secs av.it.: 11.0
|
|
thresh= 8.664E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.929E-12
|
|
|
|
iter # 5 total cpu time : 18.1 secs av.it.: 11.7
|
|
thresh= 1.711E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.163E-12
|
|
|
|
iter # 6 total cpu time : 18.1 secs av.it.: 10.8
|
|
thresh= 2.040E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.652E-13
|
|
|
|
iter # 7 total cpu time : 18.2 secs av.it.: 11.5
|
|
thresh= 6.821E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.544E-14
|
|
|
|
iter # 8 total cpu time : 18.2 secs av.it.: 11.4
|
|
thresh= 1.595E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.166E-16
|
|
|
|
iter # 9 total cpu time : 18.3 secs av.it.: 11.4
|
|
thresh= 1.472E-10 alpha_mix = 0.700 |ddv_scf|^2 = 2.927E-17
|
|
|
|
iter # 10 total cpu time : 18.3 secs av.it.: 11.6
|
|
thresh= 5.410E-11 alpha_mix = 0.700 |ddv_scf|^2 = 2.251E-19
|
|
|
|
iq = 5 iwann = 5 rPi_q = 0.01015222 0.00000000 uPi_q = 0.03112879 0.00000000 SH_q = 0.01955110 0.00000000
|
|
|
|
Start linear response calculation for the wannier # 6 spin = 1
|
|
|
|
iter # 1 total cpu time : 18.3 secs av.it.: 12.3
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.825E-06
|
|
|
|
iter # 2 total cpu time : 18.4 secs av.it.: 12.2
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.355E-06
|
|
|
|
iter # 3 total cpu time : 18.4 secs av.it.: 12.1
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.507E-11
|
|
|
|
iter # 4 total cpu time : 18.5 secs av.it.: 10.9
|
|
thresh= 8.664E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.922E-12
|
|
|
|
iter # 5 total cpu time : 18.5 secs av.it.: 11.7
|
|
thresh= 1.709E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.141E-12
|
|
|
|
iter # 6 total cpu time : 18.6 secs av.it.: 10.8
|
|
thresh= 2.035E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.673E-13
|
|
|
|
iter # 7 total cpu time : 18.6 secs av.it.: 11.5
|
|
thresh= 6.836E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.545E-14
|
|
|
|
iter # 8 total cpu time : 18.6 secs av.it.: 11.4
|
|
thresh= 1.595E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.165E-16
|
|
|
|
iter # 9 total cpu time : 18.7 secs av.it.: 11.4
|
|
thresh= 1.471E-10 alpha_mix = 0.700 |ddv_scf|^2 = 2.927E-17
|
|
|
|
iter # 10 total cpu time : 18.7 secs av.it.: 11.7
|
|
thresh= 5.411E-11 alpha_mix = 0.700 |ddv_scf|^2 = 2.470E-19
|
|
|
|
iq = 5 iwann = 6 rPi_q = 0.01015224 -0.00000000 uPi_q = 0.03112886 0.00000000 SH_q = 0.01955114 0.00000000
|
|
|
|
Start linear response calculation for the wannier # 7 spin = 1
|
|
|
|
iter # 1 total cpu time : 18.8 secs av.it.: 12.3
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.825E-06
|
|
|
|
iter # 2 total cpu time : 18.8 secs av.it.: 12.2
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.355E-06
|
|
|
|
iter # 3 total cpu time : 18.9 secs av.it.: 12.0
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.507E-11
|
|
|
|
iter # 4 total cpu time : 18.9 secs av.it.: 10.8
|
|
thresh= 8.664E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.926E-12
|
|
|
|
iter # 5 total cpu time : 19.0 secs av.it.: 11.7
|
|
thresh= 1.710E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.151E-12
|
|
|
|
iter # 6 total cpu time : 19.0 secs av.it.: 10.8
|
|
thresh= 2.037E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.666E-13
|
|
|
|
iter # 7 total cpu time : 19.0 secs av.it.: 11.4
|
|
thresh= 6.831E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.545E-14
|
|
|
|
iter # 8 total cpu time : 19.1 secs av.it.: 11.4
|
|
thresh= 1.595E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.165E-16
|
|
|
|
iter # 9 total cpu time : 19.1 secs av.it.: 11.4
|
|
thresh= 1.471E-10 alpha_mix = 0.700 |ddv_scf|^2 = 2.927E-17
|
|
|
|
iter # 10 total cpu time : 19.2 secs av.it.: 11.6
|
|
thresh= 5.410E-11 alpha_mix = 0.700 |ddv_scf|^2 = 2.254E-19
|
|
|
|
iq = 5 iwann = 7 rPi_q = 0.01015219 -0.00000000 uPi_q = 0.03112873 0.00000000 SH_q = 0.01955107 -0.00000000
|
|
|
|
Start linear response calculation for the wannier # 8 spin = 1
|
|
|
|
iter # 1 total cpu time : 19.2 secs av.it.: 11.6
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.554E-07
|
|
|
|
iter # 2 total cpu time : 19.2 secs av.it.: 12.1
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.935E-06
|
|
|
|
iter # 3 total cpu time : 19.3 secs av.it.: 11.4
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.222E-09
|
|
|
|
iter # 4 total cpu time : 19.3 secs av.it.: 10.7
|
|
thresh= 5.676E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.000E-11
|
|
|
|
iter # 5 total cpu time : 19.4 secs av.it.: 10.8
|
|
thresh= 4.473E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.111E-12
|
|
|
|
iter # 6 total cpu time : 19.4 secs av.it.: 11.4
|
|
thresh= 1.453E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.054E-14
|
|
|
|
iter # 7 total cpu time : 19.5 secs av.it.: 11.6
|
|
thresh= 2.014E-09 alpha_mix = 0.700 |ddv_scf|^2 = 3.897E-15
|
|
|
|
iter # 8 total cpu time : 19.5 secs av.it.: 11.8
|
|
thresh= 6.243E-10 alpha_mix = 0.700 |ddv_scf|^2 = 1.402E-15
|
|
|
|
iter # 9 total cpu time : 19.5 secs av.it.: 11.6
|
|
thresh= 3.744E-10 alpha_mix = 0.700 |ddv_scf|^2 = 2.606E-16
|
|
|
|
iter # 10 total cpu time : 19.6 secs av.it.: 11.0
|
|
thresh= 1.614E-10 alpha_mix = 0.700 |ddv_scf|^2 = 5.414E-17
|
|
|
|
iter # 11 total cpu time : 19.6 secs av.it.: 10.9
|
|
thresh= 7.358E-11 alpha_mix = 0.700 |ddv_scf|^2 = 3.773E-18
|
|
|
|
iter # 12 total cpu time : 19.7 secs av.it.: 11.4
|
|
thresh= 1.942E-11 alpha_mix = 0.700 |ddv_scf|^2 = 9.827E-19
|
|
|
|
iq = 5 iwann = 8 rPi_q = -0.00000706 0.00000000 uPi_q = 0.00568008 -0.00000000 SH_q = 0.00612291 -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
|
|
--------------------
|
|
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= PW
|
|
( 1 4 0 0 0 0 0)
|
|
|
|
celldm(1)= 10.263102 celldm(2)= 0.000000 celldm(3)= 0.000000
|
|
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
|
|
|
|
crystal axes: (cart. coord. in units of alat)
|
|
a(1) = ( -0.500000 0.000000 0.500000 )
|
|
a(2) = ( 0.000000 0.500000 0.500000 )
|
|
a(3) = ( -0.500000 0.500000 0.000000 )
|
|
|
|
reciprocal axes: (cart. coord. in units 2 pi/alat)
|
|
b(1) = ( -1.000000 -1.000000 1.000000 )
|
|
b(2) = ( 1.000000 1.000000 1.000000 )
|
|
b(3) = ( -1.000000 1.000000 -1.000000 )
|
|
|
|
|
|
PseudoPot. # 1 for Si read from file:
|
|
/home/colonna_n/CODES/q-e-kcw/pseudo/Si.upf
|
|
MD5 check sum: 9e2d726316af3d4752eea8ab0afbb951
|
|
Pseudo is Norm-conserving + core correction, Zval = 4.0
|
|
Generated using ONCVPSP code by D. R. Hamann
|
|
Using radial grid of 1510 points, 6 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 0
|
|
l(3) = 1
|
|
l(4) = 1
|
|
l(5) = 2
|
|
l(6) = 2
|
|
|
|
atomic species valence mass pseudopotential
|
|
Si 4.00 28.08500 Si( 1.00)
|
|
|
|
Starting magnetic structure
|
|
atomic species magnetization
|
|
Si 0.000
|
|
|
|
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) = ( -1.0000000 0.0000000 0.0000000), wk = 0.0000000
|
|
k( 3) = ( -0.5000000 0.5000000 -0.5000000), wk = 0.1250000
|
|
k( 4) = ( -1.5000000 0.5000000 -0.5000000), wk = 0.0000000
|
|
k( 5) = ( 0.5000000 0.5000000 0.5000000), wk = 0.1250000
|
|
k( 6) = ( -0.5000000 0.5000000 0.5000000), wk = 0.0000000
|
|
k( 7) = ( 0.0000000 1.0000000 0.0000000), wk = 0.1250000
|
|
k( 8) = ( -1.0000000 1.0000000 0.0000000), wk = 0.0000000
|
|
k( 9) = ( -0.5000000 -0.5000000 0.5000000), wk = 0.1250000
|
|
k( 10) = ( -1.5000000 -0.5000000 0.5000000), wk = 0.0000000
|
|
k( 11) = ( -1.0000000 0.0000000 0.0000000), wk = 0.1250000
|
|
k( 12) = ( -2.0000000 0.0000000 0.0000000), wk = 0.0000000
|
|
k( 13) = ( 0.0000000 0.0000000 1.0000000), wk = 0.1250000
|
|
k( 14) = ( -1.0000000 0.0000000 1.0000000), wk = 0.0000000
|
|
k( 15) = ( -0.5000000 0.5000000 0.5000000), wk = 0.1250000
|
|
k( 16) = ( -1.5000000 0.5000000 0.5000000), wk = 0.0000000
|
|
|
|
Dense grid: 3287 G-vectors FFT dimensions: ( 24, 24, 24)
|
|
|
|
Estimated max dynamical RAM per process > 1.45 MB
|
|
|
|
Estimated total dynamical RAM > 11.56 MB
|
|
|
|
The potential is recalculated from file :
|
|
/home/colonna_n/CODES/q-e-kcw/tempdir/kcw/q6/Si.save/charge-density
|
|
|
|
Starting wfcs are 8 atomic wfcs
|
|
|
|
Band Structure Calculation
|
|
Davidson diagonalization with overlap
|
|
|
|
ethr = 1.25E-10, avg # of iterations = 10.1
|
|
|
|
total cpu time spent up to now is -1.0 secs
|
|
|
|
End of band structure calculation
|
|
|
|
------ SPIN UP ------------
|
|
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 411 PWs) bands (ev):
|
|
|
|
-5.7058 6.3432 6.3432 6.3432 8.7374 8.7374 8.7374
|
|
|
|
k =-1.0000 0.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k =-0.5000 0.5000-0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k =-1.5000 0.5000-0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 0.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k =-0.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 0.0000 1.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k =-1.0000 1.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k =-0.5000-0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k =-1.5000-0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k =-1.0000 0.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k =-2.0000 0.0000 0.0000 ( 411 PWs) bands (ev):
|
|
|
|
-5.7058 6.3432 6.3432 6.3432 8.7374 8.7374 8.7374
|
|
|
|
k = 0.0000 0.0000 1.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k =-1.0000 0.0000 1.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k =-0.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k =-1.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
------ SPIN DOWN ----------
|
|
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 411 PWs) bands (ev):
|
|
|
|
-5.7058 6.3432 6.3432 6.3432 8.7374 8.7374 8.7374
|
|
|
|
k =-1.0000 0.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k =-0.5000 0.5000-0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k =-1.5000 0.5000-0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 0.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k =-0.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 0.0000 1.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k =-1.0000 1.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k =-0.5000-0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k =-1.5000-0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k =-1.0000 0.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k =-2.0000 0.0000 0.0000 ( 411 PWs) bands (ev):
|
|
|
|
-5.7058 6.3432 6.3432 6.3432 8.7374 8.7374 8.7374
|
|
|
|
k = 0.0000 0.0000 1.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k =-1.0000 0.0000 1.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k =-0.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k =-1.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
highest occupied, lowest unoccupied level (ev): 6.3432 6.7657
|
|
|
|
Writing all to output data dir /home/colonna_n/CODES/q-e-kcw/tempdir/kcw/q6/Si.save/ :
|
|
XML data file, pseudopotentials, collected wavefunctions
|
|
|
|
INFO: NSCF calculation DONE
|
|
|
|
INFO: kcw_q initialization DONE
|
|
|
|
weight = 6 0.12500000
|
|
|
|
Start linear response calculation for the wannier # 1 spin = 1
|
|
|
|
iter # 1 total cpu time : 19.9 secs av.it.: 12.0
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.737E-06
|
|
|
|
iter # 2 total cpu time : 19.9 secs av.it.: 12.4
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 8.266E-06
|
|
|
|
iter # 3 total cpu time : 20.0 secs av.it.: 11.9
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.131E-08
|
|
|
|
iter # 4 total cpu time : 20.0 secs av.it.: 10.2
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 8.701E-11
|
|
|
|
iter # 5 total cpu time : 20.1 secs av.it.: 10.2
|
|
thresh= 9.328E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.832E-11
|
|
|
|
iter # 6 total cpu time : 20.1 secs av.it.: 10.3
|
|
thresh= 4.281E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.555E-12
|
|
|
|
iter # 7 total cpu time : 20.1 secs av.it.: 11.1
|
|
thresh= 1.598E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.254E-13
|
|
|
|
iter # 8 total cpu time : 20.2 secs av.it.: 10.8
|
|
thresh= 3.541E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.577E-14
|
|
|
|
iter # 9 total cpu time : 20.2 secs av.it.: 11.4
|
|
thresh= 1.605E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.832E-14
|
|
|
|
iter # 10 total cpu time : 20.3 secs av.it.: 10.6
|
|
thresh= 1.354E-09 alpha_mix = 0.700 |ddv_scf|^2 = 9.852E-16
|
|
|
|
iter # 11 total cpu time : 20.3 secs av.it.: 11.4
|
|
thresh= 3.139E-10 alpha_mix = 0.700 |ddv_scf|^2 = 3.443E-16
|
|
|
|
iter # 12 total cpu time : 20.4 secs av.it.: 10.9
|
|
thresh= 1.856E-10 alpha_mix = 0.700 |ddv_scf|^2 = 2.988E-17
|
|
|
|
iter # 13 total cpu time : 20.4 secs av.it.: 11.7
|
|
thresh= 5.467E-11 alpha_mix = 0.700 |ddv_scf|^2 = 1.230E-17
|
|
|
|
iter # 14 total cpu time : 20.4 secs av.it.: 11.1
|
|
thresh= 3.508E-11 alpha_mix = 0.700 |ddv_scf|^2 = 1.229E-18
|
|
|
|
iter # 15 total cpu time : 20.5 secs av.it.: 11.5
|
|
thresh= 1.109E-11 alpha_mix = 0.700 |ddv_scf|^2 = 3.944E-19
|
|
|
|
iq = 6 iwann = 1 rPi_q = 0.01376781 -0.00000001 uPi_q = 0.05092909 0.00000000 SH_q = 0.03328196 -0.00000000
|
|
|
|
Start linear response calculation for the wannier # 2 spin = 1
|
|
|
|
iter # 1 total cpu time : 20.5 secs av.it.: 12.0
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.737E-06
|
|
|
|
iter # 2 total cpu time : 20.6 secs av.it.: 12.4
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 8.266E-06
|
|
|
|
iter # 3 total cpu time : 20.6 secs av.it.: 11.9
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.131E-08
|
|
|
|
iter # 4 total cpu time : 20.7 secs av.it.: 10.2
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 8.701E-11
|
|
|
|
iter # 5 total cpu time : 20.7 secs av.it.: 10.2
|
|
thresh= 9.328E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.833E-11
|
|
|
|
iter # 6 total cpu time : 20.7 secs av.it.: 10.3
|
|
thresh= 4.281E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.555E-12
|
|
|
|
iter # 7 total cpu time : 20.8 secs av.it.: 11.1
|
|
thresh= 1.598E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.254E-13
|
|
|
|
iter # 8 total cpu time : 20.8 secs av.it.: 11.1
|
|
thresh= 3.541E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.577E-14
|
|
|
|
iter # 9 total cpu time : 20.9 secs av.it.: 11.7
|
|
thresh= 1.605E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.832E-14
|
|
|
|
iter # 10 total cpu time : 20.9 secs av.it.: 10.8
|
|
thresh= 1.354E-09 alpha_mix = 0.700 |ddv_scf|^2 = 9.859E-16
|
|
|
|
iter # 11 total cpu time : 21.0 secs av.it.: 11.5
|
|
thresh= 3.140E-10 alpha_mix = 0.700 |ddv_scf|^2 = 3.457E-16
|
|
|
|
iter # 12 total cpu time : 21.0 secs av.it.: 11.1
|
|
thresh= 1.859E-10 alpha_mix = 0.700 |ddv_scf|^2 = 3.032E-17
|
|
|
|
iter # 13 total cpu time : 21.0 secs av.it.: 11.8
|
|
thresh= 5.507E-11 alpha_mix = 0.700 |ddv_scf|^2 = 1.342E-17
|
|
|
|
iter # 14 total cpu time : 21.1 secs av.it.: 11.2
|
|
thresh= 3.663E-11 alpha_mix = 0.700 |ddv_scf|^2 = 1.547E-18
|
|
|
|
iter # 15 total cpu time : 21.1 secs av.it.: 11.5
|
|
thresh= 1.244E-11 alpha_mix = 0.700 |ddv_scf|^2 = 7.051E-19
|
|
|
|
iq = 6 iwann = 2 rPi_q = 0.01376782 0.00000001 uPi_q = 0.05092909 -0.00000000 SH_q = 0.03328196 -0.00000000
|
|
|
|
Start linear response calculation for the wannier # 3 spin = 1
|
|
|
|
iter # 1 total cpu time : 21.2 secs av.it.: 12.0
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.737E-06
|
|
|
|
iter # 2 total cpu time : 21.2 secs av.it.: 12.4
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 8.266E-06
|
|
|
|
iter # 3 total cpu time : 21.3 secs av.it.: 12.0
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.131E-08
|
|
|
|
iter # 4 total cpu time : 21.3 secs av.it.: 10.2
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 8.701E-11
|
|
|
|
iter # 5 total cpu time : 21.3 secs av.it.: 10.2
|
|
thresh= 9.328E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.832E-11
|
|
|
|
iter # 6 total cpu time : 21.4 secs av.it.: 10.2
|
|
thresh= 4.281E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.555E-12
|
|
|
|
iter # 7 total cpu time : 21.4 secs av.it.: 11.1
|
|
thresh= 1.598E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.254E-13
|
|
|
|
iter # 8 total cpu time : 21.5 secs av.it.: 11.2
|
|
thresh= 3.541E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.579E-14
|
|
|
|
iter # 9 total cpu time : 21.5 secs av.it.: 11.7
|
|
thresh= 1.606E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.839E-14
|
|
|
|
iter # 10 total cpu time : 21.6 secs av.it.: 10.8
|
|
thresh= 1.356E-09 alpha_mix = 0.700 |ddv_scf|^2 = 9.861E-16
|
|
|
|
iter # 11 total cpu time : 21.6 secs av.it.: 11.6
|
|
thresh= 3.140E-10 alpha_mix = 0.700 |ddv_scf|^2 = 3.462E-16
|
|
|
|
iter # 12 total cpu time : 21.6 secs av.it.: 11.1
|
|
thresh= 1.861E-10 alpha_mix = 0.700 |ddv_scf|^2 = 3.040E-17
|
|
|
|
iter # 13 total cpu time : 21.7 secs av.it.: 11.8
|
|
thresh= 5.513E-11 alpha_mix = 0.700 |ddv_scf|^2 = 1.356E-17
|
|
|
|
iter # 14 total cpu time : 21.7 secs av.it.: 11.2
|
|
thresh= 3.683E-11 alpha_mix = 0.700 |ddv_scf|^2 = 1.582E-18
|
|
|
|
iter # 15 total cpu time : 21.8 secs av.it.: 11.5
|
|
thresh= 1.258E-11 alpha_mix = 0.700 |ddv_scf|^2 = 7.331E-19
|
|
|
|
iq = 6 iwann = 3 rPi_q = 0.01376782 0.00000001 uPi_q = 0.05092909 0.00000000 SH_q = 0.03328196 -0.00000000
|
|
|
|
Start linear response calculation for the wannier # 4 spin = 1
|
|
|
|
iter # 1 total cpu time : 21.8 secs av.it.: 12.0
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.737E-06
|
|
|
|
iter # 2 total cpu time : 21.9 secs av.it.: 12.3
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 8.266E-06
|
|
|
|
iter # 3 total cpu time : 21.9 secs av.it.: 12.0
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.131E-08
|
|
|
|
iter # 4 total cpu time : 21.9 secs av.it.: 10.2
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 8.701E-11
|
|
|
|
iter # 5 total cpu time : 22.0 secs av.it.: 10.1
|
|
thresh= 9.328E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.832E-11
|
|
|
|
iter # 6 total cpu time : 22.0 secs av.it.: 10.3
|
|
thresh= 4.281E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.555E-12
|
|
|
|
iter # 7 total cpu time : 22.1 secs av.it.: 11.1
|
|
thresh= 1.598E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.254E-13
|
|
|
|
iter # 8 total cpu time : 22.1 secs av.it.: 11.2
|
|
thresh= 3.541E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.579E-14
|
|
|
|
iter # 9 total cpu time : 22.2 secs av.it.: 11.8
|
|
thresh= 1.606E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.841E-14
|
|
|
|
iter # 10 total cpu time : 22.2 secs av.it.: 10.8
|
|
thresh= 1.357E-09 alpha_mix = 0.700 |ddv_scf|^2 = 9.876E-16
|
|
|
|
iter # 11 total cpu time : 22.2 secs av.it.: 11.6
|
|
thresh= 3.143E-10 alpha_mix = 0.700 |ddv_scf|^2 = 3.488E-16
|
|
|
|
iter # 12 total cpu time : 22.3 secs av.it.: 11.1
|
|
thresh= 1.868E-10 alpha_mix = 0.700 |ddv_scf|^2 = 3.121E-17
|
|
|
|
iter # 13 total cpu time : 22.3 secs av.it.: 11.9
|
|
thresh= 5.587E-11 alpha_mix = 0.700 |ddv_scf|^2 = 1.545E-17
|
|
|
|
iter # 14 total cpu time : 22.4 secs av.it.: 11.3
|
|
thresh= 3.930E-11 alpha_mix = 0.700 |ddv_scf|^2 = 1.932E-18
|
|
|
|
iter # 15 total cpu time : 22.4 secs av.it.: 11.6
|
|
thresh= 1.390E-11 alpha_mix = 0.700 |ddv_scf|^2 = 9.683E-19
|
|
|
|
iq = 6 iwann = 4 rPi_q = 0.01376783 -0.00000001 uPi_q = 0.05092909 -0.00000000 SH_q = 0.03328196 -0.00000000
|
|
|
|
Start linear response calculation for the wannier # 5 spin = 1
|
|
|
|
iter # 1 total cpu time : 22.5 secs av.it.: 11.6
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.982E-07
|
|
|
|
iter # 2 total cpu time : 22.5 secs av.it.: 11.8
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.609E-06
|
|
|
|
iter # 3 total cpu time : 22.5 secs av.it.: 11.6
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.431E-09
|
|
|
|
iter # 4 total cpu time : 22.6 secs av.it.: 10.2
|
|
thresh= 8.621E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.819E-11
|
|
|
|
iter # 5 total cpu time : 22.6 secs av.it.: 10.7
|
|
thresh= 4.265E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.872E-12
|
|
|
|
iter # 6 total cpu time : 22.7 secs av.it.: 11.4
|
|
thresh= 1.968E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.105E-12
|
|
|
|
iter # 7 total cpu time : 22.7 secs av.it.: 11.2
|
|
thresh= 1.051E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.096E-13
|
|
|
|
iter # 8 total cpu time : 22.8 secs av.it.: 11.6
|
|
thresh= 3.311E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.121E-14
|
|
|
|
iter # 9 total cpu time : 22.8 secs av.it.: 11.3
|
|
thresh= 1.456E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.746E-14
|
|
|
|
iter # 10 total cpu time : 22.8 secs av.it.: 10.8
|
|
thresh= 1.657E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.778E-16
|
|
|
|
iter # 11 total cpu time : 22.9 secs av.it.: 11.6
|
|
thresh= 1.667E-10 alpha_mix = 0.700 |ddv_scf|^2 = 1.963E-16
|
|
|
|
iter # 12 total cpu time : 22.9 secs av.it.: 11.2
|
|
thresh= 1.401E-10 alpha_mix = 0.700 |ddv_scf|^2 = 2.905E-17
|
|
|
|
iter # 13 total cpu time : 23.0 secs av.it.: 11.2
|
|
thresh= 5.390E-11 alpha_mix = 0.700 |ddv_scf|^2 = 6.827E-18
|
|
|
|
iter # 14 total cpu time : 23.0 secs av.it.: 11.5
|
|
thresh= 2.613E-11 alpha_mix = 0.700 |ddv_scf|^2 = 1.027E-18
|
|
|
|
iter # 15 total cpu time : 23.1 secs av.it.: 11.8
|
|
thresh= 1.014E-11 alpha_mix = 0.700 |ddv_scf|^2 = 4.978E-19
|
|
|
|
iq = 6 iwann = 5 rPi_q = 0.00222610 0.00000000 uPi_q = 0.01184547 -0.00000000 SH_q = 0.00951635 -0.00000000
|
|
|
|
Start linear response calculation for the wannier # 6 spin = 1
|
|
|
|
iter # 1 total cpu time : 23.1 secs av.it.: 11.7
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.983E-07
|
|
|
|
iter # 2 total cpu time : 23.1 secs av.it.: 11.8
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.609E-06
|
|
|
|
iter # 3 total cpu time : 23.2 secs av.it.: 11.6
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.431E-09
|
|
|
|
iter # 4 total cpu time : 23.2 secs av.it.: 10.2
|
|
thresh= 8.621E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.819E-11
|
|
|
|
iter # 5 total cpu time : 23.3 secs av.it.: 10.7
|
|
thresh= 4.265E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.872E-12
|
|
|
|
iter # 6 total cpu time : 23.3 secs av.it.: 11.5
|
|
thresh= 1.968E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.105E-12
|
|
|
|
iter # 7 total cpu time : 23.4 secs av.it.: 11.2
|
|
thresh= 1.051E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.096E-13
|
|
|
|
iter # 8 total cpu time : 23.4 secs av.it.: 11.6
|
|
thresh= 3.311E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.122E-14
|
|
|
|
iter # 9 total cpu time : 23.4 secs av.it.: 11.3
|
|
thresh= 1.457E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.749E-14
|
|
|
|
iter # 10 total cpu time : 23.5 secs av.it.: 10.8
|
|
thresh= 1.658E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.784E-16
|
|
|
|
iter # 11 total cpu time : 23.5 secs av.it.: 11.6
|
|
thresh= 1.669E-10 alpha_mix = 0.700 |ddv_scf|^2 = 1.980E-16
|
|
|
|
iter # 12 total cpu time : 23.6 secs av.it.: 11.2
|
|
thresh= 1.407E-10 alpha_mix = 0.700 |ddv_scf|^2 = 2.905E-17
|
|
|
|
iter # 13 total cpu time : 23.6 secs av.it.: 11.2
|
|
thresh= 5.390E-11 alpha_mix = 0.700 |ddv_scf|^2 = 6.806E-18
|
|
|
|
iter # 14 total cpu time : 23.7 secs av.it.: 11.5
|
|
thresh= 2.609E-11 alpha_mix = 0.700 |ddv_scf|^2 = 1.029E-18
|
|
|
|
iter # 15 total cpu time : 23.7 secs av.it.: 11.8
|
|
thresh= 1.014E-11 alpha_mix = 0.700 |ddv_scf|^2 = 4.965E-19
|
|
|
|
iq = 6 iwann = 6 rPi_q = 0.00222613 -0.00000000 uPi_q = 0.01184559 -0.00000000 SH_q = 0.00951643 -0.00000000
|
|
|
|
Start linear response calculation for the wannier # 7 spin = 1
|
|
|
|
iter # 1 total cpu time : 23.8 secs av.it.: 11.7
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.982E-07
|
|
|
|
iter # 2 total cpu time : 23.8 secs av.it.: 12.0
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.609E-06
|
|
|
|
iter # 3 total cpu time : 23.8 secs av.it.: 11.6
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.431E-09
|
|
|
|
iter # 4 total cpu time : 23.9 secs av.it.: 10.1
|
|
thresh= 8.621E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.819E-11
|
|
|
|
iter # 5 total cpu time : 23.9 secs av.it.: 10.7
|
|
thresh= 4.265E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.872E-12
|
|
|
|
iter # 6 total cpu time : 24.0 secs av.it.: 11.5
|
|
thresh= 1.968E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.105E-12
|
|
|
|
iter # 7 total cpu time : 24.0 secs av.it.: 11.4
|
|
thresh= 1.051E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.096E-13
|
|
|
|
iter # 8 total cpu time : 24.1 secs av.it.: 11.8
|
|
thresh= 3.311E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.128E-14
|
|
|
|
iter # 9 total cpu time : 24.1 secs av.it.: 11.4
|
|
thresh= 1.459E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.757E-14
|
|
|
|
iter # 10 total cpu time : 24.1 secs av.it.: 10.9
|
|
thresh= 1.660E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.801E-16
|
|
|
|
iter # 11 total cpu time : 24.2 secs av.it.: 11.6
|
|
thresh= 1.674E-10 alpha_mix = 0.700 |ddv_scf|^2 = 2.025E-16
|
|
|
|
iter # 12 total cpu time : 24.2 secs av.it.: 11.2
|
|
thresh= 1.423E-10 alpha_mix = 0.700 |ddv_scf|^2 = 2.905E-17
|
|
|
|
iter # 13 total cpu time : 24.3 secs av.it.: 11.2
|
|
thresh= 5.390E-11 alpha_mix = 0.700 |ddv_scf|^2 = 6.752E-18
|
|
|
|
iter # 14 total cpu time : 24.3 secs av.it.: 11.6
|
|
thresh= 2.598E-11 alpha_mix = 0.700 |ddv_scf|^2 = 1.034E-18
|
|
|
|
iter # 15 total cpu time : 24.4 secs av.it.: 11.8
|
|
thresh= 1.017E-11 alpha_mix = 0.700 |ddv_scf|^2 = 4.932E-19
|
|
|
|
iq = 6 iwann = 7 rPi_q = 0.00222607 -0.00000000 uPi_q = 0.01184540 -0.00000000 SH_q = 0.00951632 0.00000000
|
|
|
|
Start linear response calculation for the wannier # 8 spin = 1
|
|
|
|
iter # 1 total cpu time : 24.4 secs av.it.: 11.6
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.982E-07
|
|
|
|
iter # 2 total cpu time : 24.4 secs av.it.: 12.0
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.609E-06
|
|
|
|
iter # 3 total cpu time : 24.5 secs av.it.: 11.6
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.431E-09
|
|
|
|
iter # 4 total cpu time : 24.5 secs av.it.: 10.1
|
|
thresh= 8.621E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.819E-11
|
|
|
|
iter # 5 total cpu time : 24.6 secs av.it.: 10.7
|
|
thresh= 4.265E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.872E-12
|
|
|
|
iter # 6 total cpu time : 24.6 secs av.it.: 11.5
|
|
thresh= 1.968E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.105E-12
|
|
|
|
iter # 7 total cpu time : 24.7 secs av.it.: 11.4
|
|
thresh= 1.051E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.096E-13
|
|
|
|
iter # 8 total cpu time : 24.7 secs av.it.: 11.8
|
|
thresh= 3.311E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.130E-14
|
|
|
|
iter # 9 total cpu time : 24.7 secs av.it.: 11.4
|
|
thresh= 1.459E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.759E-14
|
|
|
|
iter # 10 total cpu time : 24.8 secs av.it.: 10.9
|
|
thresh= 1.661E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.808E-16
|
|
|
|
iter # 11 total cpu time : 24.8 secs av.it.: 11.6
|
|
thresh= 1.676E-10 alpha_mix = 0.700 |ddv_scf|^2 = 2.044E-16
|
|
|
|
iter # 12 total cpu time : 24.9 secs av.it.: 11.2
|
|
thresh= 1.430E-10 alpha_mix = 0.700 |ddv_scf|^2 = 2.904E-17
|
|
|
|
iter # 13 total cpu time : 24.9 secs av.it.: 11.2
|
|
thresh= 5.389E-11 alpha_mix = 0.700 |ddv_scf|^2 = 6.731E-18
|
|
|
|
iter # 14 total cpu time : 25.0 secs av.it.: 11.4
|
|
thresh= 2.595E-11 alpha_mix = 0.700 |ddv_scf|^2 = 1.036E-18
|
|
|
|
iter # 15 total cpu time : 25.0 secs av.it.: 11.8
|
|
thresh= 1.018E-11 alpha_mix = 0.700 |ddv_scf|^2 = 4.921E-19
|
|
|
|
iq = 6 iwann = 8 rPi_q = 0.00222612 0.00000000 uPi_q = 0.01184554 -0.00000000 SH_q = 0.00951639 -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= PW
|
|
( 1 4 0 0 0 0 0)
|
|
|
|
celldm(1)= 10.263102 celldm(2)= 0.000000 celldm(3)= 0.000000
|
|
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
|
|
|
|
crystal axes: (cart. coord. in units of alat)
|
|
a(1) = ( -0.500000 0.000000 0.500000 )
|
|
a(2) = ( 0.000000 0.500000 0.500000 )
|
|
a(3) = ( -0.500000 0.500000 0.000000 )
|
|
|
|
reciprocal axes: (cart. coord. in units 2 pi/alat)
|
|
b(1) = ( -1.000000 -1.000000 1.000000 )
|
|
b(2) = ( 1.000000 1.000000 1.000000 )
|
|
b(3) = ( -1.000000 1.000000 -1.000000 )
|
|
|
|
|
|
PseudoPot. # 1 for Si read from file:
|
|
/home/colonna_n/CODES/q-e-kcw/pseudo/Si.upf
|
|
MD5 check sum: 9e2d726316af3d4752eea8ab0afbb951
|
|
Pseudo is Norm-conserving + core correction, Zval = 4.0
|
|
Generated using ONCVPSP code by D. R. Hamann
|
|
Using radial grid of 1510 points, 6 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 0
|
|
l(3) = 1
|
|
l(4) = 1
|
|
l(5) = 2
|
|
l(6) = 2
|
|
|
|
atomic species valence mass pseudopotential
|
|
Si 4.00 28.08500 Si( 1.00)
|
|
|
|
Starting magnetic structure
|
|
atomic species magnetization
|
|
Si 0.000
|
|
|
|
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 0.0000000 1.0000000), wk = 0.0000000
|
|
k( 3) = ( -0.5000000 0.5000000 -0.5000000), wk = 0.1250000
|
|
k( 4) = ( -0.5000000 0.5000000 0.5000000), wk = 0.0000000
|
|
k( 5) = ( 0.5000000 0.5000000 0.5000000), wk = 0.1250000
|
|
k( 6) = ( 0.5000000 0.5000000 1.5000000), wk = 0.0000000
|
|
k( 7) = ( 0.0000000 1.0000000 0.0000000), wk = 0.1250000
|
|
k( 8) = ( 0.0000000 1.0000000 1.0000000), wk = 0.0000000
|
|
k( 9) = ( -0.5000000 -0.5000000 0.5000000), wk = 0.1250000
|
|
k( 10) = ( -0.5000000 -0.5000000 1.5000000), wk = 0.0000000
|
|
k( 11) = ( -1.0000000 0.0000000 0.0000000), wk = 0.1250000
|
|
k( 12) = ( -1.0000000 0.0000000 1.0000000), wk = 0.0000000
|
|
k( 13) = ( 0.0000000 0.0000000 1.0000000), wk = 0.1250000
|
|
k( 14) = ( 0.0000000 0.0000000 2.0000000), wk = 0.0000000
|
|
k( 15) = ( -0.5000000 0.5000000 0.5000000), wk = 0.1250000
|
|
k( 16) = ( -0.5000000 0.5000000 1.5000000), wk = 0.0000000
|
|
|
|
Dense grid: 3287 G-vectors FFT dimensions: ( 24, 24, 24)
|
|
|
|
Estimated max dynamical RAM per process > 1.45 MB
|
|
|
|
Estimated total dynamical RAM > 11.56 MB
|
|
|
|
The potential is recalculated from file :
|
|
/home/colonna_n/CODES/q-e-kcw/tempdir/kcw/q7/Si.save/charge-density
|
|
|
|
Starting wfcs are 8 atomic wfcs
|
|
|
|
Band Structure Calculation
|
|
Davidson diagonalization with overlap
|
|
|
|
ethr = 1.25E-10, avg # of iterations = 10.1
|
|
|
|
total cpu time spent up to now is -1.0 secs
|
|
|
|
End of band structure calculation
|
|
|
|
------ SPIN UP ------------
|
|
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 411 PWs) bands (ev):
|
|
|
|
-5.7058 6.3432 6.3432 6.3432 8.7374 8.7374 8.7374
|
|
|
|
k = 0.0000 0.0000 1.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k =-0.5000 0.5000-0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k =-0.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 0.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 0.5000 0.5000 1.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 0.0000 1.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k = 0.0000 1.0000 1.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k =-0.5000-0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k =-0.5000-0.5000 1.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k =-1.0000 0.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k =-1.0000 0.0000 1.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k = 0.0000 0.0000 1.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k = 0.0000 0.0000 2.0000 ( 411 PWs) bands (ev):
|
|
|
|
-5.7058 6.3432 6.3432 6.3432 8.7374 8.7374 8.7374
|
|
|
|
k =-0.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k =-0.5000 0.5000 1.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
------ SPIN DOWN ----------
|
|
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 411 PWs) bands (ev):
|
|
|
|
-5.7058 6.3432 6.3432 6.3432 8.7374 8.7374 8.7374
|
|
|
|
k = 0.0000 0.0000 1.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k =-0.5000 0.5000-0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k =-0.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 0.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 0.5000 0.5000 1.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 0.0000 1.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k = 0.0000 1.0000 1.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k =-0.5000-0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k =-0.5000-0.5000 1.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k =-1.0000 0.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k =-1.0000 0.0000 1.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k = 0.0000 0.0000 1.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k = 0.0000 0.0000 2.0000 ( 411 PWs) bands (ev):
|
|
|
|
-5.7058 6.3432 6.3432 6.3432 8.7374 8.7374 8.7374
|
|
|
|
k =-0.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k =-0.5000 0.5000 1.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
highest occupied, lowest unoccupied level (ev): 6.3432 6.7657
|
|
|
|
Writing all to output data dir /home/colonna_n/CODES/q-e-kcw/tempdir/kcw/q7/Si.save/ :
|
|
XML data file, pseudopotentials, collected wavefunctions
|
|
|
|
INFO: NSCF calculation DONE
|
|
|
|
INFO: kcw_q initialization DONE
|
|
|
|
weight = 7 0.12500000
|
|
|
|
Start linear response calculation for the wannier # 1 spin = 1
|
|
|
|
iter # 1 total cpu time : 25.2 secs av.it.: 12.0
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.737E-06
|
|
|
|
iter # 2 total cpu time : 25.3 secs av.it.: 12.4
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 8.266E-06
|
|
|
|
iter # 3 total cpu time : 25.3 secs av.it.: 12.0
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.131E-08
|
|
|
|
iter # 4 total cpu time : 25.3 secs av.it.: 10.2
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 8.701E-11
|
|
|
|
iter # 5 total cpu time : 25.4 secs av.it.: 10.2
|
|
thresh= 9.328E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.832E-11
|
|
|
|
iter # 6 total cpu time : 25.4 secs av.it.: 10.3
|
|
thresh= 4.281E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.555E-12
|
|
|
|
iter # 7 total cpu time : 25.5 secs av.it.: 11.1
|
|
thresh= 1.598E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.254E-13
|
|
|
|
iter # 8 total cpu time : 25.5 secs av.it.: 11.2
|
|
thresh= 3.541E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.580E-14
|
|
|
|
iter # 9 total cpu time : 25.6 secs av.it.: 11.8
|
|
thresh= 1.606E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.843E-14
|
|
|
|
iter # 10 total cpu time : 25.6 secs av.it.: 10.8
|
|
thresh= 1.358E-09 alpha_mix = 0.700 |ddv_scf|^2 = 9.875E-16
|
|
|
|
iter # 11 total cpu time : 25.6 secs av.it.: 11.6
|
|
thresh= 3.142E-10 alpha_mix = 0.700 |ddv_scf|^2 = 3.489E-16
|
|
|
|
iter # 12 total cpu time : 25.7 secs av.it.: 11.1
|
|
thresh= 1.868E-10 alpha_mix = 0.700 |ddv_scf|^2 = 3.121E-17
|
|
|
|
iter # 13 total cpu time : 25.7 secs av.it.: 12.0
|
|
thresh= 5.587E-11 alpha_mix = 0.700 |ddv_scf|^2 = 1.544E-17
|
|
|
|
iter # 14 total cpu time : 25.8 secs av.it.: 11.4
|
|
thresh= 3.930E-11 alpha_mix = 0.700 |ddv_scf|^2 = 1.931E-18
|
|
|
|
iter # 15 total cpu time : 25.8 secs av.it.: 11.6
|
|
thresh= 1.390E-11 alpha_mix = 0.700 |ddv_scf|^2 = 9.681E-19
|
|
|
|
iq = 7 iwann = 1 rPi_q = 0.01376783 -0.00000000 uPi_q = 0.05092909 0.00000000 SH_q = 0.03328196 -0.00000000
|
|
|
|
Start linear response calculation for the wannier # 2 spin = 1
|
|
|
|
iter # 1 total cpu time : 25.9 secs av.it.: 11.9
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.737E-06
|
|
|
|
iter # 2 total cpu time : 25.9 secs av.it.: 12.5
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 8.266E-06
|
|
|
|
iter # 3 total cpu time : 26.0 secs av.it.: 12.0
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.131E-08
|
|
|
|
iter # 4 total cpu time : 26.0 secs av.it.: 10.2
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 8.701E-11
|
|
|
|
iter # 5 total cpu time : 26.0 secs av.it.: 10.1
|
|
thresh= 9.328E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.833E-11
|
|
|
|
iter # 6 total cpu time : 26.1 secs av.it.: 10.2
|
|
thresh= 4.281E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.555E-12
|
|
|
|
iter # 7 total cpu time : 26.1 secs av.it.: 11.1
|
|
thresh= 1.598E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.254E-13
|
|
|
|
iter # 8 total cpu time : 26.2 secs av.it.: 11.2
|
|
thresh= 3.541E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.577E-14
|
|
|
|
iter # 9 total cpu time : 26.2 secs av.it.: 11.8
|
|
thresh= 1.605E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.833E-14
|
|
|
|
iter # 10 total cpu time : 26.2 secs av.it.: 10.8
|
|
thresh= 1.354E-09 alpha_mix = 0.700 |ddv_scf|^2 = 9.859E-16
|
|
|
|
iter # 11 total cpu time : 26.3 secs av.it.: 11.5
|
|
thresh= 3.140E-10 alpha_mix = 0.700 |ddv_scf|^2 = 3.459E-16
|
|
|
|
iter # 12 total cpu time : 26.3 secs av.it.: 11.1
|
|
thresh= 1.860E-10 alpha_mix = 0.700 |ddv_scf|^2 = 3.037E-17
|
|
|
|
iter # 13 total cpu time : 26.4 secs av.it.: 11.8
|
|
thresh= 5.511E-11 alpha_mix = 0.700 |ddv_scf|^2 = 1.353E-17
|
|
|
|
iter # 14 total cpu time : 26.4 secs av.it.: 11.2
|
|
thresh= 3.679E-11 alpha_mix = 0.700 |ddv_scf|^2 = 1.575E-18
|
|
|
|
iter # 15 total cpu time : 26.5 secs av.it.: 11.6
|
|
thresh= 1.255E-11 alpha_mix = 0.700 |ddv_scf|^2 = 7.282E-19
|
|
|
|
iq = 7 iwann = 2 rPi_q = 0.01376782 -0.00000000 uPi_q = 0.05092909 0.00000000 SH_q = 0.03328196 0.00000000
|
|
|
|
Start linear response calculation for the wannier # 3 spin = 1
|
|
|
|
iter # 1 total cpu time : 26.5 secs av.it.: 12.0
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.737E-06
|
|
|
|
iter # 2 total cpu time : 26.6 secs av.it.: 12.5
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 8.266E-06
|
|
|
|
iter # 3 total cpu time : 26.6 secs av.it.: 12.0
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.131E-08
|
|
|
|
iter # 4 total cpu time : 26.6 secs av.it.: 10.2
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 8.701E-11
|
|
|
|
iter # 5 total cpu time : 26.7 secs av.it.: 10.2
|
|
thresh= 9.328E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.832E-11
|
|
|
|
iter # 6 total cpu time : 26.7 secs av.it.: 10.2
|
|
thresh= 4.281E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.555E-12
|
|
|
|
iter # 7 total cpu time : 26.8 secs av.it.: 11.1
|
|
thresh= 1.598E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.254E-13
|
|
|
|
iter # 8 total cpu time : 26.8 secs av.it.: 11.2
|
|
thresh= 3.541E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.581E-14
|
|
|
|
iter # 9 total cpu time : 26.9 secs av.it.: 11.8
|
|
thresh= 1.607E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.847E-14
|
|
|
|
iter # 10 total cpu time : 26.9 secs av.it.: 10.8
|
|
thresh= 1.359E-09 alpha_mix = 0.700 |ddv_scf|^2 = 9.859E-16
|
|
|
|
iter # 11 total cpu time : 26.9 secs av.it.: 11.6
|
|
thresh= 3.140E-10 alpha_mix = 0.700 |ddv_scf|^2 = 3.458E-16
|
|
|
|
iter # 12 total cpu time : 27.0 secs av.it.: 11.0
|
|
thresh= 1.859E-10 alpha_mix = 0.700 |ddv_scf|^2 = 3.020E-17
|
|
|
|
iter # 13 total cpu time : 27.0 secs av.it.: 11.8
|
|
thresh= 5.495E-11 alpha_mix = 0.700 |ddv_scf|^2 = 1.303E-17
|
|
|
|
iter # 14 total cpu time : 27.1 secs av.it.: 11.1
|
|
thresh= 3.609E-11 alpha_mix = 0.700 |ddv_scf|^2 = 1.445E-18
|
|
|
|
iter # 15 total cpu time : 27.1 secs av.it.: 11.5
|
|
thresh= 1.202E-11 alpha_mix = 0.700 |ddv_scf|^2 = 6.154E-19
|
|
|
|
iq = 7 iwann = 3 rPi_q = 0.01376781 0.00000000 uPi_q = 0.05092909 -0.00000000 SH_q = 0.03328196 -0.00000000
|
|
|
|
Start linear response calculation for the wannier # 4 spin = 1
|
|
|
|
iter # 1 total cpu time : 27.2 secs av.it.: 11.9
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.737E-06
|
|
|
|
iter # 2 total cpu time : 27.2 secs av.it.: 12.4
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 8.266E-06
|
|
|
|
iter # 3 total cpu time : 27.2 secs av.it.: 12.0
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.131E-08
|
|
|
|
iter # 4 total cpu time : 27.3 secs av.it.: 10.2
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 8.701E-11
|
|
|
|
iter # 5 total cpu time : 27.3 secs av.it.: 10.1
|
|
thresh= 9.328E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.832E-11
|
|
|
|
iter # 6 total cpu time : 27.4 secs av.it.: 10.2
|
|
thresh= 4.281E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.555E-12
|
|
|
|
iter # 7 total cpu time : 27.4 secs av.it.: 11.1
|
|
thresh= 1.598E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.254E-13
|
|
|
|
iter # 8 total cpu time : 27.5 secs av.it.: 11.2
|
|
thresh= 3.541E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.578E-14
|
|
|
|
iter # 9 total cpu time : 27.5 secs av.it.: 11.7
|
|
thresh= 1.606E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.834E-14
|
|
|
|
iter # 10 total cpu time : 27.5 secs av.it.: 10.8
|
|
thresh= 1.354E-09 alpha_mix = 0.700 |ddv_scf|^2 = 9.856E-16
|
|
|
|
iter # 11 total cpu time : 27.6 secs av.it.: 11.6
|
|
thresh= 3.139E-10 alpha_mix = 0.700 |ddv_scf|^2 = 3.450E-16
|
|
|
|
iter # 12 total cpu time : 27.6 secs av.it.: 11.0
|
|
thresh= 1.858E-10 alpha_mix = 0.700 |ddv_scf|^2 = 3.009E-17
|
|
|
|
iter # 13 total cpu time : 27.7 secs av.it.: 11.8
|
|
thresh= 5.485E-11 alpha_mix = 0.700 |ddv_scf|^2 = 1.281E-17
|
|
|
|
iter # 14 total cpu time : 27.7 secs av.it.: 11.1
|
|
thresh= 3.579E-11 alpha_mix = 0.700 |ddv_scf|^2 = 1.385E-18
|
|
|
|
iter # 15 total cpu time : 27.8 secs av.it.: 11.7
|
|
thresh= 1.177E-11 alpha_mix = 0.700 |ddv_scf|^2 = 5.586E-19
|
|
|
|
iq = 7 iwann = 4 rPi_q = 0.01376781 -0.00000000 uPi_q = 0.05092909 0.00000000 SH_q = 0.03328196 0.00000000
|
|
|
|
Start linear response calculation for the wannier # 5 spin = 1
|
|
|
|
iter # 1 total cpu time : 27.8 secs av.it.: 11.8
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.982E-07
|
|
|
|
iter # 2 total cpu time : 27.8 secs av.it.: 11.9
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.609E-06
|
|
|
|
iter # 3 total cpu time : 27.9 secs av.it.: 11.6
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.431E-09
|
|
|
|
iter # 4 total cpu time : 27.9 secs av.it.: 10.2
|
|
thresh= 8.621E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.819E-11
|
|
|
|
iter # 5 total cpu time : 28.0 secs av.it.: 10.8
|
|
thresh= 4.265E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.872E-12
|
|
|
|
iter # 6 total cpu time : 28.0 secs av.it.: 11.5
|
|
thresh= 1.968E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.105E-12
|
|
|
|
iter # 7 total cpu time : 28.1 secs av.it.: 11.4
|
|
thresh= 1.051E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.096E-13
|
|
|
|
iter # 8 total cpu time : 28.1 secs av.it.: 11.7
|
|
thresh= 3.311E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.126E-14
|
|
|
|
iter # 9 total cpu time : 28.1 secs av.it.: 11.4
|
|
thresh= 1.458E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.756E-14
|
|
|
|
iter # 10 total cpu time : 28.2 secs av.it.: 10.8
|
|
thresh= 1.660E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.816E-16
|
|
|
|
iter # 11 total cpu time : 28.2 secs av.it.: 11.6
|
|
thresh= 1.678E-10 alpha_mix = 0.700 |ddv_scf|^2 = 2.050E-16
|
|
|
|
iter # 12 total cpu time : 28.3 secs av.it.: 11.2
|
|
thresh= 1.432E-10 alpha_mix = 0.700 |ddv_scf|^2 = 2.911E-17
|
|
|
|
iter # 13 total cpu time : 28.3 secs av.it.: 11.2
|
|
thresh= 5.395E-11 alpha_mix = 0.700 |ddv_scf|^2 = 6.729E-18
|
|
|
|
iter # 14 total cpu time : 28.4 secs av.it.: 11.5
|
|
thresh= 2.594E-11 alpha_mix = 0.700 |ddv_scf|^2 = 1.041E-18
|
|
|
|
iter # 15 total cpu time : 28.4 secs av.it.: 11.8
|
|
thresh= 1.020E-11 alpha_mix = 0.700 |ddv_scf|^2 = 4.943E-19
|
|
|
|
iq = 7 iwann = 5 rPi_q = 0.00222609 -0.00000000 uPi_q = 0.01184547 -0.00000000 SH_q = 0.00951635 -0.00000000
|
|
|
|
Start linear response calculation for the wannier # 6 spin = 1
|
|
|
|
iter # 1 total cpu time : 28.4 secs av.it.: 11.7
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.982E-07
|
|
|
|
iter # 2 total cpu time : 28.5 secs av.it.: 11.9
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.609E-06
|
|
|
|
iter # 3 total cpu time : 28.5 secs av.it.: 11.6
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.431E-09
|
|
|
|
iter # 4 total cpu time : 28.6 secs av.it.: 10.2
|
|
thresh= 8.621E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.819E-11
|
|
|
|
iter # 5 total cpu time : 28.6 secs av.it.: 10.8
|
|
thresh= 4.265E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.872E-12
|
|
|
|
iter # 6 total cpu time : 28.7 secs av.it.: 11.4
|
|
thresh= 1.968E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.105E-12
|
|
|
|
iter # 7 total cpu time : 28.7 secs av.it.: 11.4
|
|
thresh= 1.051E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.096E-13
|
|
|
|
iter # 8 total cpu time : 28.7 secs av.it.: 11.8
|
|
thresh= 3.311E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.130E-14
|
|
|
|
iter # 9 total cpu time : 28.8 secs av.it.: 11.4
|
|
thresh= 1.459E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.759E-14
|
|
|
|
iter # 10 total cpu time : 28.8 secs av.it.: 10.9
|
|
thresh= 1.661E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.798E-16
|
|
|
|
iter # 11 total cpu time : 28.9 secs av.it.: 11.6
|
|
thresh= 1.673E-10 alpha_mix = 0.700 |ddv_scf|^2 = 2.026E-16
|
|
|
|
iter # 12 total cpu time : 28.9 secs av.it.: 11.2
|
|
thresh= 1.423E-10 alpha_mix = 0.700 |ddv_scf|^2 = 2.902E-17
|
|
|
|
iter # 13 total cpu time : 29.0 secs av.it.: 11.2
|
|
thresh= 5.387E-11 alpha_mix = 0.700 |ddv_scf|^2 = 6.748E-18
|
|
|
|
iter # 14 total cpu time : 29.0 secs av.it.: 11.4
|
|
thresh= 2.598E-11 alpha_mix = 0.700 |ddv_scf|^2 = 1.032E-18
|
|
|
|
iter # 15 total cpu time : 29.1 secs av.it.: 11.8
|
|
thresh= 1.016E-11 alpha_mix = 0.700 |ddv_scf|^2 = 4.921E-19
|
|
|
|
iq = 7 iwann = 6 rPi_q = 0.00222613 -0.00000000 uPi_q = 0.01184557 -0.00000000 SH_q = 0.00951642 -0.00000000
|
|
|
|
Start linear response calculation for the wannier # 7 spin = 1
|
|
|
|
iter # 1 total cpu time : 29.1 secs av.it.: 11.6
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.982E-07
|
|
|
|
iter # 2 total cpu time : 29.1 secs av.it.: 11.9
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.609E-06
|
|
|
|
iter # 3 total cpu time : 29.2 secs av.it.: 11.6
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.431E-09
|
|
|
|
iter # 4 total cpu time : 29.2 secs av.it.: 10.2
|
|
thresh= 8.621E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.819E-11
|
|
|
|
iter # 5 total cpu time : 29.3 secs av.it.: 10.8
|
|
thresh= 4.265E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.872E-12
|
|
|
|
iter # 6 total cpu time : 29.3 secs av.it.: 11.4
|
|
thresh= 1.968E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.105E-12
|
|
|
|
iter # 7 total cpu time : 29.4 secs av.it.: 11.4
|
|
thresh= 1.051E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.096E-13
|
|
|
|
iter # 8 total cpu time : 29.4 secs av.it.: 11.8
|
|
thresh= 3.311E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.129E-14
|
|
|
|
iter # 9 total cpu time : 29.4 secs av.it.: 11.4
|
|
thresh= 1.459E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.757E-14
|
|
|
|
iter # 10 total cpu time : 29.5 secs av.it.: 10.9
|
|
thresh= 1.660E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.787E-16
|
|
|
|
iter # 11 total cpu time : 29.5 secs av.it.: 11.6
|
|
thresh= 1.670E-10 alpha_mix = 0.700 |ddv_scf|^2 = 2.002E-16
|
|
|
|
iter # 12 total cpu time : 29.6 secs av.it.: 11.2
|
|
thresh= 1.415E-10 alpha_mix = 0.700 |ddv_scf|^2 = 2.900E-17
|
|
|
|
iter # 13 total cpu time : 29.6 secs av.it.: 11.2
|
|
thresh= 5.385E-11 alpha_mix = 0.700 |ddv_scf|^2 = 6.773E-18
|
|
|
|
iter # 14 total cpu time : 29.7 secs av.it.: 11.6
|
|
thresh= 2.603E-11 alpha_mix = 0.700 |ddv_scf|^2 = 1.027E-18
|
|
|
|
iter # 15 total cpu time : 29.7 secs av.it.: 11.8
|
|
thresh= 1.014E-11 alpha_mix = 0.700 |ddv_scf|^2 = 4.929E-19
|
|
|
|
iq = 7 iwann = 7 rPi_q = 0.00222608 -0.00000000 uPi_q = 0.01184543 -0.00000000 SH_q = 0.00951633 0.00000000
|
|
|
|
Start linear response calculation for the wannier # 8 spin = 1
|
|
|
|
iter # 1 total cpu time : 29.7 secs av.it.: 11.8
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.982E-07
|
|
|
|
iter # 2 total cpu time : 29.8 secs av.it.: 11.9
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.609E-06
|
|
|
|
iter # 3 total cpu time : 29.8 secs av.it.: 11.6
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.431E-09
|
|
|
|
iter # 4 total cpu time : 29.9 secs av.it.: 10.2
|
|
thresh= 8.621E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.819E-11
|
|
|
|
iter # 5 total cpu time : 29.9 secs av.it.: 10.9
|
|
thresh= 4.265E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.872E-12
|
|
|
|
iter # 6 total cpu time : 30.0 secs av.it.: 11.6
|
|
thresh= 1.968E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.105E-12
|
|
|
|
iter # 7 total cpu time : 30.0 secs av.it.: 11.4
|
|
thresh= 1.051E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.096E-13
|
|
|
|
iter # 8 total cpu time : 30.0 secs av.it.: 11.7
|
|
thresh= 3.311E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.120E-14
|
|
|
|
iter # 9 total cpu time : 30.1 secs av.it.: 11.4
|
|
thresh= 1.456E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.743E-14
|
|
|
|
iter # 10 total cpu time : 30.1 secs av.it.: 10.8
|
|
thresh= 1.656E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.755E-16
|
|
|
|
iter # 11 total cpu time : 30.2 secs av.it.: 11.7
|
|
thresh= 1.660E-10 alpha_mix = 0.700 |ddv_scf|^2 = 1.916E-16
|
|
|
|
iter # 12 total cpu time : 30.2 secs av.it.: 11.2
|
|
thresh= 1.384E-10 alpha_mix = 0.700 |ddv_scf|^2 = 2.896E-17
|
|
|
|
iter # 13 total cpu time : 30.3 secs av.it.: 11.2
|
|
thresh= 5.381E-11 alpha_mix = 0.700 |ddv_scf|^2 = 6.882E-18
|
|
|
|
iter # 14 total cpu time : 30.3 secs av.it.: 11.5
|
|
thresh= 2.623E-11 alpha_mix = 0.700 |ddv_scf|^2 = 1.017E-18
|
|
|
|
iter # 15 total cpu time : 30.3 secs av.it.: 11.8
|
|
thresh= 1.008E-11 alpha_mix = 0.700 |ddv_scf|^2 = 4.986E-19
|
|
|
|
iq = 7 iwann = 8 rPi_q = 0.00222611 -0.00000000 uPi_q = 0.01184552 -0.00000000 SH_q = 0.00951638 -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= PW
|
|
( 1 4 0 0 0 0 0)
|
|
|
|
celldm(1)= 10.263102 celldm(2)= 0.000000 celldm(3)= 0.000000
|
|
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
|
|
|
|
crystal axes: (cart. coord. in units of alat)
|
|
a(1) = ( -0.500000 0.000000 0.500000 )
|
|
a(2) = ( 0.000000 0.500000 0.500000 )
|
|
a(3) = ( -0.500000 0.500000 0.000000 )
|
|
|
|
reciprocal axes: (cart. coord. in units 2 pi/alat)
|
|
b(1) = ( -1.000000 -1.000000 1.000000 )
|
|
b(2) = ( 1.000000 1.000000 1.000000 )
|
|
b(3) = ( -1.000000 1.000000 -1.000000 )
|
|
|
|
|
|
PseudoPot. # 1 for Si read from file:
|
|
/home/colonna_n/CODES/q-e-kcw/pseudo/Si.upf
|
|
MD5 check sum: 9e2d726316af3d4752eea8ab0afbb951
|
|
Pseudo is Norm-conserving + core correction, Zval = 4.0
|
|
Generated using ONCVPSP code by D. R. Hamann
|
|
Using radial grid of 1510 points, 6 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 0
|
|
l(3) = 1
|
|
l(4) = 1
|
|
l(5) = 2
|
|
l(6) = 2
|
|
|
|
atomic species valence mass pseudopotential
|
|
Si 4.00 28.08500 Si( 1.00)
|
|
|
|
Starting magnetic structure
|
|
atomic species magnetization
|
|
Si 0.000
|
|
|
|
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 > 1.44 MB
|
|
|
|
Estimated total dynamical RAM > 11.51 MB
|
|
|
|
The potential is recalculated from file :
|
|
/home/colonna_n/CODES/q-e-kcw/tempdir/kcw/q8/Si.save/charge-density
|
|
|
|
Starting wfcs are 8 atomic wfcs
|
|
|
|
Band Structure Calculation
|
|
Davidson diagonalization with overlap
|
|
|
|
ethr = 1.25E-10, avg # of iterations = 10.1
|
|
|
|
total cpu time spent up to now is -1.0 secs
|
|
|
|
End of band structure calculation
|
|
|
|
------ SPIN UP ------------
|
|
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 411 PWs) bands (ev):
|
|
|
|
-5.7058 6.3432 6.3432 6.3432 8.7374 8.7374 8.7374
|
|
|
|
k =-0.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k =-0.5000 0.5000-0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k =-1.0000 1.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k = 0.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 0.0000 1.0000 1.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k = 0.0000 1.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k =-0.5000 1.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k =-0.5000-0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k =-1.0000 0.0000 1.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k =-1.0000 0.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k =-1.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 0.0000 0.0000 1.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k =-0.5000 0.5000 1.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k =-0.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k =-1.0000 1.0000 1.0000 ( 411 PWs) bands (ev):
|
|
|
|
-5.7058 6.3432 6.3432 6.3432 8.7374 8.7374 8.7374
|
|
|
|
------ SPIN DOWN ----------
|
|
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 411 PWs) bands (ev):
|
|
|
|
-5.7058 6.3432 6.3432 6.3432 8.7374 8.7374 8.7374
|
|
|
|
k =-0.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k =-0.5000 0.5000-0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k =-1.0000 1.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k = 0.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 0.0000 1.0000 1.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k = 0.0000 1.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k =-0.5000 1.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k =-0.5000-0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k =-1.0000 0.0000 1.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k =-1.0000 0.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k =-1.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k = 0.0000 0.0000 1.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469
|
|
|
|
k =-0.5000 0.5000 1.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k =-0.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935
|
|
|
|
k =-1.0000 1.0000 1.0000 ( 411 PWs) bands (ev):
|
|
|
|
-5.7058 6.3432 6.3432 6.3432 8.7374 8.7374 8.7374
|
|
|
|
highest occupied, lowest unoccupied level (ev): 6.3432 6.7657
|
|
|
|
Writing all to output data dir /home/colonna_n/CODES/q-e-kcw/tempdir/kcw/q8/Si.save/ :
|
|
XML data file, pseudopotentials, collected wavefunctions
|
|
|
|
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 : 30.6 secs av.it.: 11.9
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.579E-05
|
|
|
|
iter # 2 total cpu time : 30.6 secs av.it.: 12.8
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 8.514E-05
|
|
|
|
iter # 3 total cpu time : 30.7 secs av.it.: 12.2
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.211E-09
|
|
|
|
iter # 4 total cpu time : 30.7 secs av.it.: 10.4
|
|
thresh= 4.702E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.058E-10
|
|
|
|
iter # 5 total cpu time : 30.7 secs av.it.: 10.8
|
|
thresh= 1.434E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.232E-12
|
|
|
|
iter # 6 total cpu time : 30.8 secs av.it.: 11.0
|
|
thresh= 2.287E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.100E-13
|
|
|
|
iter # 7 total cpu time : 30.8 secs av.it.: 11.1
|
|
thresh= 3.317E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.123E-14
|
|
|
|
iter # 8 total cpu time : 30.9 secs av.it.: 11.3
|
|
thresh= 1.060E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.238E-16
|
|
|
|
iter # 9 total cpu time : 30.9 secs av.it.: 11.4
|
|
thresh= 1.496E-10 alpha_mix = 0.700 |ddv_scf|^2 = 2.229E-17
|
|
|
|
iter # 10 total cpu time : 30.9 secs av.it.: 11.8
|
|
thresh= 4.721E-11 alpha_mix = 0.700 |ddv_scf|^2 = 2.014E-18
|
|
|
|
iter # 11 total cpu time : 31.0 secs av.it.: 11.6
|
|
thresh= 1.419E-11 alpha_mix = 0.700 |ddv_scf|^2 = 2.673E-19
|
|
|
|
iq = 8 iwann = 1 rPi_q = 0.00998931 0.00000000 uPi_q = 0.05952884 -0.00000000 SH_q = 0.03746804 0.00000000
|
|
|
|
Start linear response calculation for the wannier # 2 spin = 1
|
|
|
|
iter # 1 total cpu time : 31.0 secs av.it.: 12.1
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.907E-06
|
|
|
|
iter # 2 total cpu time : 31.1 secs av.it.: 12.1
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.101E-06
|
|
|
|
iter # 3 total cpu time : 31.1 secs av.it.: 11.8
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.045E-09
|
|
|
|
iter # 4 total cpu time : 31.2 secs av.it.: 10.4
|
|
thresh= 3.233E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.684E-11
|
|
|
|
iter # 5 total cpu time : 31.2 secs av.it.: 10.3
|
|
thresh= 5.181E-08 alpha_mix = 0.700 |ddv_scf|^2 = 8.250E-13
|
|
|
|
iter # 6 total cpu time : 31.2 secs av.it.: 11.6
|
|
thresh= 9.083E-09 alpha_mix = 0.700 |ddv_scf|^2 = 4.993E-14
|
|
|
|
iter # 7 total cpu time : 31.3 secs av.it.: 11.4
|
|
thresh= 2.235E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.547E-15
|
|
|
|
iter # 8 total cpu time : 31.3 secs av.it.: 11.8
|
|
thresh= 3.933E-10 alpha_mix = 0.700 |ddv_scf|^2 = 4.141E-15
|
|
|
|
iter # 9 total cpu time : 31.4 secs av.it.: 10.8
|
|
thresh= 6.435E-10 alpha_mix = 0.700 |ddv_scf|^2 = 1.030E-16
|
|
|
|
iter # 10 total cpu time : 31.4 secs av.it.: 11.8
|
|
thresh= 1.015E-10 alpha_mix = 0.700 |ddv_scf|^2 = 5.768E-18
|
|
|
|
iter # 11 total cpu time : 31.5 secs av.it.: 11.3
|
|
thresh= 2.402E-11 alpha_mix = 0.700 |ddv_scf|^2 = 3.405E-19
|
|
|
|
iq = 8 iwann = 2 rPi_q = 0.02426730 0.00000000 uPi_q = 0.06482537 -0.00000000 SH_q = 0.04036159 -0.00000000
|
|
|
|
Start linear response calculation for the wannier # 3 spin = 1
|
|
|
|
iter # 1 total cpu time : 31.5 secs av.it.: 12.1
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.907E-06
|
|
|
|
iter # 2 total cpu time : 31.5 secs av.it.: 12.0
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.101E-06
|
|
|
|
iter # 3 total cpu time : 31.6 secs av.it.: 11.9
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.045E-09
|
|
|
|
iter # 4 total cpu time : 31.6 secs av.it.: 10.2
|
|
thresh= 3.233E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.684E-11
|
|
|
|
iter # 5 total cpu time : 31.7 secs av.it.: 10.3
|
|
thresh= 5.181E-08 alpha_mix = 0.700 |ddv_scf|^2 = 8.250E-13
|
|
|
|
iter # 6 total cpu time : 31.7 secs av.it.: 11.5
|
|
thresh= 9.083E-09 alpha_mix = 0.700 |ddv_scf|^2 = 4.988E-14
|
|
|
|
iter # 7 total cpu time : 31.8 secs av.it.: 11.4
|
|
thresh= 2.233E-09 alpha_mix = 0.700 |ddv_scf|^2 = 8.697E-16
|
|
|
|
iter # 8 total cpu time : 31.8 secs av.it.: 11.9
|
|
thresh= 2.949E-10 alpha_mix = 0.700 |ddv_scf|^2 = 2.001E-15
|
|
|
|
iter # 9 total cpu time : 31.8 secs av.it.: 10.5
|
|
thresh= 4.473E-10 alpha_mix = 0.700 |ddv_scf|^2 = 2.128E-16
|
|
|
|
iter # 10 total cpu time : 31.9 secs av.it.: 11.6
|
|
thresh= 1.459E-10 alpha_mix = 0.700 |ddv_scf|^2 = 3.759E-18
|
|
|
|
iter # 11 total cpu time : 31.9 secs av.it.: 11.4
|
|
thresh= 1.939E-11 alpha_mix = 0.700 |ddv_scf|^2 = 2.218E-19
|
|
|
|
iq = 8 iwann = 3 rPi_q = 0.02426730 -0.00000000 uPi_q = 0.06482537 0.00000000 SH_q = 0.04036159 0.00000000
|
|
|
|
Start linear response calculation for the wannier # 4 spin = 1
|
|
|
|
iter # 1 total cpu time : 32.0 secs av.it.: 12.1
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.907E-06
|
|
|
|
iter # 2 total cpu time : 32.0 secs av.it.: 12.1
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.101E-06
|
|
|
|
iter # 3 total cpu time : 32.1 secs av.it.: 11.9
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.045E-09
|
|
|
|
iter # 4 total cpu time : 32.1 secs av.it.: 10.2
|
|
thresh= 3.233E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.684E-11
|
|
|
|
iter # 5 total cpu time : 32.1 secs av.it.: 10.3
|
|
thresh= 5.181E-08 alpha_mix = 0.700 |ddv_scf|^2 = 8.250E-13
|
|
|
|
iter # 6 total cpu time : 32.2 secs av.it.: 11.6
|
|
thresh= 9.083E-09 alpha_mix = 0.700 |ddv_scf|^2 = 4.989E-14
|
|
|
|
iter # 7 total cpu time : 32.2 secs av.it.: 11.4
|
|
thresh= 2.234E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.087E-15
|
|
|
|
iter # 8 total cpu time : 32.3 secs av.it.: 11.8
|
|
thresh= 3.297E-10 alpha_mix = 0.700 |ddv_scf|^2 = 3.267E-15
|
|
|
|
iter # 9 total cpu time : 32.3 secs av.it.: 10.4
|
|
thresh= 5.716E-10 alpha_mix = 0.700 |ddv_scf|^2 = 1.403E-16
|
|
|
|
iter # 10 total cpu time : 32.4 secs av.it.: 11.7
|
|
thresh= 1.185E-10 alpha_mix = 0.700 |ddv_scf|^2 = 5.053E-18
|
|
|
|
iter # 11 total cpu time : 32.4 secs av.it.: 11.3
|
|
thresh= 2.248E-11 alpha_mix = 0.700 |ddv_scf|^2 = 2.995E-19
|
|
|
|
iq = 8 iwann = 4 rPi_q = 0.02426730 0.00000000 uPi_q = 0.06482537 -0.00000000 SH_q = 0.04036159 -0.00000000
|
|
|
|
Start linear response calculation for the wannier # 5 spin = 1
|
|
|
|
iter # 1 total cpu time : 32.5 secs av.it.: 12.3
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.825E-06
|
|
|
|
iter # 2 total cpu time : 32.5 secs av.it.: 12.4
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.355E-06
|
|
|
|
iter # 3 total cpu time : 32.5 secs av.it.: 11.9
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.507E-11
|
|
|
|
iter # 4 total cpu time : 32.6 secs av.it.: 10.9
|
|
thresh= 8.665E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.953E-12
|
|
|
|
iter # 5 total cpu time : 32.6 secs av.it.: 11.7
|
|
thresh= 1.718E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.233E-12
|
|
|
|
iter # 6 total cpu time : 32.7 secs av.it.: 10.8
|
|
thresh= 2.057E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.584E-13
|
|
|
|
iter # 7 total cpu time : 32.7 secs av.it.: 11.4
|
|
thresh= 6.770E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.544E-14
|
|
|
|
iter # 8 total cpu time : 32.8 secs av.it.: 11.4
|
|
thresh= 1.595E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.166E-16
|
|
|
|
iter # 9 total cpu time : 32.8 secs av.it.: 11.5
|
|
thresh= 1.472E-10 alpha_mix = 0.700 |ddv_scf|^2 = 2.927E-17
|
|
|
|
iter # 10 total cpu time : 32.8 secs av.it.: 11.6
|
|
thresh= 5.410E-11 alpha_mix = 0.700 |ddv_scf|^2 = 2.251E-19
|
|
|
|
iq = 8 iwann = 5 rPi_q = 0.01015220 -0.00000000 uPi_q = 0.03112875 -0.00000000 SH_q = 0.01955108 0.00000000
|
|
|
|
Start linear response calculation for the wannier # 6 spin = 1
|
|
|
|
iter # 1 total cpu time : 32.9 secs av.it.: 11.6
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.554E-07
|
|
|
|
iter # 2 total cpu time : 32.9 secs av.it.: 12.1
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.935E-06
|
|
|
|
iter # 3 total cpu time : 33.0 secs av.it.: 11.4
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.222E-09
|
|
|
|
iter # 4 total cpu time : 33.0 secs av.it.: 10.8
|
|
thresh= 5.676E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.000E-11
|
|
|
|
iter # 5 total cpu time : 33.1 secs av.it.: 10.8
|
|
thresh= 4.473E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.111E-12
|
|
|
|
iter # 6 total cpu time : 33.1 secs av.it.: 11.4
|
|
thresh= 1.453E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.052E-14
|
|
|
|
iter # 7 total cpu time : 33.1 secs av.it.: 11.6
|
|
thresh= 2.013E-09 alpha_mix = 0.700 |ddv_scf|^2 = 3.867E-15
|
|
|
|
iter # 8 total cpu time : 33.2 secs av.it.: 11.8
|
|
thresh= 6.219E-10 alpha_mix = 0.700 |ddv_scf|^2 = 1.379E-15
|
|
|
|
iter # 9 total cpu time : 33.2 secs av.it.: 11.5
|
|
thresh= 3.713E-10 alpha_mix = 0.700 |ddv_scf|^2 = 2.625E-16
|
|
|
|
iter # 10 total cpu time : 33.3 secs av.it.: 11.0
|
|
thresh= 1.620E-10 alpha_mix = 0.700 |ddv_scf|^2 = 5.389E-17
|
|
|
|
iter # 11 total cpu time : 33.3 secs av.it.: 10.9
|
|
thresh= 7.341E-11 alpha_mix = 0.700 |ddv_scf|^2 = 3.773E-18
|
|
|
|
iter # 12 total cpu time : 33.4 secs av.it.: 11.4
|
|
thresh= 1.942E-11 alpha_mix = 0.700 |ddv_scf|^2 = 9.631E-19
|
|
|
|
iq = 8 iwann = 6 rPi_q = -0.00000705 0.00000000 uPi_q = 0.00568013 0.00000000 SH_q = 0.00612294 -0.00000000
|
|
|
|
Start linear response calculation for the wannier # 7 spin = 1
|
|
|
|
iter # 1 total cpu time : 33.4 secs av.it.: 12.3
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.825E-06
|
|
|
|
iter # 2 total cpu time : 33.5 secs av.it.: 12.4
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.355E-06
|
|
|
|
iter # 3 total cpu time : 33.5 secs av.it.: 11.9
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.507E-11
|
|
|
|
iter # 4 total cpu time : 33.5 secs av.it.: 10.9
|
|
thresh= 8.664E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.948E-12
|
|
|
|
iter # 5 total cpu time : 33.6 secs av.it.: 11.7
|
|
thresh= 1.717E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.220E-12
|
|
|
|
iter # 6 total cpu time : 33.6 secs av.it.: 10.8
|
|
thresh= 2.054E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.597E-13
|
|
|
|
iter # 7 total cpu time : 33.7 secs av.it.: 11.5
|
|
thresh= 6.780E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.544E-14
|
|
|
|
iter # 8 total cpu time : 33.7 secs av.it.: 11.4
|
|
thresh= 1.595E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.166E-16
|
|
|
|
iter # 9 total cpu time : 33.8 secs av.it.: 11.4
|
|
thresh= 1.472E-10 alpha_mix = 0.700 |ddv_scf|^2 = 2.927E-17
|
|
|
|
iter # 10 total cpu time : 33.8 secs av.it.: 11.5
|
|
thresh= 5.410E-11 alpha_mix = 0.700 |ddv_scf|^2 = 2.307E-19
|
|
|
|
iq = 8 iwann = 7 rPi_q = 0.01015217 0.00000000 uPi_q = 0.03112868 0.00000000 SH_q = 0.01955105 -0.00000000
|
|
|
|
Start linear response calculation for the wannier # 8 spin = 1
|
|
|
|
iter # 1 total cpu time : 33.8 secs av.it.: 12.3
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.825E-06
|
|
|
|
iter # 2 total cpu time : 33.9 secs av.it.: 12.4
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.355E-06
|
|
|
|
iter # 3 total cpu time : 33.9 secs av.it.: 11.9
|
|
thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.508E-11
|
|
|
|
iter # 4 total cpu time : 34.0 secs av.it.: 10.9
|
|
thresh= 8.665E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.961E-12
|
|
|
|
iter # 5 total cpu time : 34.0 secs av.it.: 11.7
|
|
thresh= 1.721E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.257E-12
|
|
|
|
iter # 6 total cpu time : 34.1 secs av.it.: 10.8
|
|
thresh= 2.063E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.559E-13
|
|
|
|
iter # 7 total cpu time : 34.1 secs av.it.: 11.5
|
|
thresh= 6.752E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.543E-14
|
|
|
|
iter # 8 total cpu time : 34.1 secs av.it.: 11.4
|
|
thresh= 1.595E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.166E-16
|
|
|
|
iter # 9 total cpu time : 34.2 secs av.it.: 11.3
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thresh= 1.472E-10 alpha_mix = 0.700 |ddv_scf|^2 = 2.927E-17
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iter # 10 total cpu time : 34.2 secs av.it.: 11.6
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thresh= 5.410E-11 alpha_mix = 0.700 |ddv_scf|^2 = 2.455E-19
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iq = 8 iwann = 8 rPi_q = 0.01015224 0.00000000 uPi_q = 0.03112885 -0.00000000 SH_q = 0.01955113 -0.00000000
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INFO: LR CALCULATION ... DONE
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iwann = 1 relaxed = 0.12823381 unrelaxed = 0.41955199 alpha = 0.30564463 self Hartree = 0.27287945
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iwann = 2 relaxed = 0.12823380 unrelaxed = 0.41955199 alpha = 0.30564460 self Hartree = 0.27287945
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iwann = 3 relaxed = 0.12823378 unrelaxed = 0.41955199 alpha = 0.30564455 self Hartree = 0.27287945
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iwann = 4 relaxed = 0.12823381 unrelaxed = 0.41955199 alpha = 0.30564462 self Hartree = 0.27287945
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iwann = 5 relaxed = 0.03083260 unrelaxed = 0.12950049 alpha = 0.23808869 self Hartree = 0.09536557
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iwann = 6 relaxed = 0.03083289 unrelaxed = 0.12950134 alpha = 0.23808935 self Hartree = 0.09536607
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iwann = 7 relaxed = 0.03083244 unrelaxed = 0.12950006 alpha = 0.23808821 self Hartree = 0.09536534
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iwann = 8 relaxed = 0.03083272 unrelaxed = 0.12950086 alpha = 0.23808891 self Hartree = 0.09536580
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init_run : 0.10s CPU 0.10s WALL ( 7 calls)
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electrons : 0.95s CPU 1.01s WALL ( 7 calls)
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Called by init_run:
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wfcinit : 0.00s CPU 0.00s WALL ( 7 calls)
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wfcinit:atom : 0.00s CPU 0.00s WALL ( 112 calls)
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wfcinit:wfcr : 0.07s CPU 0.08s WALL ( 112 calls)
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potinit : 0.01s CPU 0.01s WALL ( 7 calls)
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hinit0 : 0.06s CPU 0.06s WALL ( 7 calls)
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Called by electrons:
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c_bands : 0.95s CPU 1.01s WALL ( 7 calls)
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v_of_rho : 0.01s CPU 0.01s WALL ( 8 calls)
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v_h : 0.00s CPU 0.00s WALL ( 8 calls)
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v_xc : 0.01s CPU 0.01s WALL ( 8 calls)
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Called by c_bands:
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init_us_2 : 0.80s CPU 0.86s WALL ( 6240 calls)
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|
cegterg : 0.72s CPU 0.78s WALL ( 112 calls)
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Called by sum_band:
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|
Called by *egterg:
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|
cdiaghg : 0.11s CPU 0.11s WALL ( 1246 calls)
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cegterg:over : 0.03s CPU 0.03s WALL ( 1134 calls)
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|
cegterg:upda : 0.01s CPU 0.01s WALL ( 1134 calls)
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|
cegterg:last : 0.01s CPU 0.01s WALL ( 392 calls)
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|
h_psi : 20.96s CPU 22.46s WALL ( 78771 calls)
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|
g_psi : 0.02s CPU 0.02s WALL ( 1134 calls)
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|
Called by h_psi:
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|
h_psi:calbec : 0.97s CPU 1.04s WALL ( 78771 calls)
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|
vloc_psi : 18.61s CPU 19.95s WALL ( 78771 calls)
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|
add_vuspsi : 0.88s CPU 0.94s WALL ( 78771 calls)
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|
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|
General routines
|
|
calbec : 0.85s CPU 0.92s WALL ( 78771 calls)
|
|
fft : 0.12s CPU 0.14s WALL ( 3870 calls)
|
|
ffts : 0.02s CPU 0.02s WALL ( 640 calls)
|
|
fftw : 13.02s CPU 13.97s WALL ( 686772 calls)
|
|
davcio : 0.48s CPU 0.55s WALL ( 37968 calls)
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|
Parallel routines
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KCW : 31.74s CPU 34.23s WALL
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INITIALIZATION:
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init_vloc : 0.02s CPU 0.03s WALL ( 8 calls)
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|
init_us_1 : 0.00s CPU 0.00s WALL ( 8 calls)
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|
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|
solve_linter : 30.50s CPU 32.87s WALL ( 64 calls)
|
|
kcw_run_nscf : 1.08s CPU 1.17s WALL ( 7 calls)
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|
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|
solve_linter : 30.50s CPU 32.87s WALL ( 64 calls)
|
|
ortho : 0.09s CPU 0.10s WALL ( 6128 calls)
|
|
cgsolve : 23.97s CPU 25.69s WALL ( 6128 calls)
|
|
incdrhoscf : 1.96s CPU 2.09s WALL ( 6128 calls)
|
|
0.00s GPU ( 6128 calls)
|
|
dv_of_drho : 0.34s CPU 0.37s WALL ( 766 calls)
|
|
mix_pot : 0.81s CPU 0.98s WALL ( 766 calls)
|
|
|
|
|
|
cgsolve : 23.97s CPU 25.69s WALL ( 6128 calls)
|
|
ch_psi : 22.84s CPU 24.47s WALL ( 77413 calls)
|
|
|
|
ch_psi : 22.84s CPU 24.47s WALL ( 77413 calls)
|
|
h_psi : 20.96s CPU 22.46s WALL ( 78771 calls)
|
|
last : 1.72s CPU 1.84s WALL ( 77413 calls)
|
|
|
|
h_psi : 20.96s CPU 22.46s WALL ( 78771 calls)
|
|
add_vuspsi : 0.88s CPU 0.94s WALL ( 78771 calls)
|
|
|
|
incdrhoscf : 1.96s CPU 2.09s WALL ( 6128 calls)
|
|
0.00s GPU ( 6128 calls)
|
|
|
|
|
|
General routines
|
|
calbec : 0.85s CPU 0.92s WALL ( 78771 calls)
|
|
fft : 0.12s CPU 0.14s WALL ( 3870 calls)
|
|
ffts : 0.02s CPU 0.02s WALL ( 640 calls)
|
|
fftw : 13.02s CPU 13.97s WALL ( 686772 calls)
|
|
davcio : 0.48s CPU 0.55s WALL ( 37968 calls)
|
|
|
|
|
|
KCW : 31.74s CPU 34.23s WALL
|
|
|
|
|
|
This run was terminated on: 15: 9:33 25Sep2024
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|
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|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
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