mirror of https://gitlab.com/QEF/q-e.git
219 lines
9.4 KiB
Plaintext
219 lines
9.4 KiB
Plaintext
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Program KCW v.7.0 starts on 17Feb2022 at 10:19:39
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This program is part of the open-source Quantum ESPRESSO suite
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for quantum simulation of materials; please cite
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"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
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"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
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"P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);
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URL http://www.quantum-espresso.org",
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in publications or presentations arising from this work. More details at
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http://www.quantum-espresso.org/quote
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Parallel version (MPI), running on 1 processors
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MPI processes distributed on 1 nodes
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1320 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 H2O KI hamilto
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# out_dir = ./out/
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# prefix = h2o
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# calculation = ham
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# kcw_iverbosity = 1
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# kcw_at_ks = T
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# spin_component = 1
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# homo_only = F
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# read_unitary_matrix = F
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# check_ks = F
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# l_vcut = F
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# assume_isolated = mt
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HAM
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# qp_symm = F
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# kipz_corr = F
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# compute_hf = F
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# MP grid = 1 1 1
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# do_bands = F
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# use_ws_distance = F
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# write_hr = T
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# l_alpha_corr = T
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# on_site_only = 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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./out/h2o.save/
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file H.pbe-vbc.UPF: wavefunction(s) 0S renormalized
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file O.pbe-mt.UPF: wavefunction(s) 4f renormalized
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IMPORTANT: XC functional enforced from input :
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Exchange-correlation= PBE
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( 1 4 3 4 0 0 0)
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Any further DFT definition will be discarded
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Please, verify this is what you really want
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G-vector sticks info
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--------------------
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sticks: dense smooth PW G-vecs: dense smooth PW
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Sum 2313 2313 579 81617 81617 10189
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Using Slab Decomposition
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Reading collected, re-writing distributed wavefunctions
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INFO: total number of primitive cell 1
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READING SCREENING PARAMETERS
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INFO: alphas read from:./out/kcw/h2o.alpha.dat
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iwann = 1 alpha = 0.64119390
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iwann = 2 alpha = 0.71810369
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iwann = 3 alpha = 0.65382707
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iwann = 4 alpha = 0.64193563
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iwann = 5 alpha = 1.03009299
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INFO: MLWF read from file: Reading collected, re-writing distributed wavefunctions
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INFO: Coulomb kernel treated according to MT scheme
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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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INFO: total number of wannier to compute 5 from 1 to 5
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INFO: PREPARING THE KCW CALCULATION ... DONE
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INFO: KI[2nd, (R=0,i=j)] CALCULATION ...
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The diagonal H(R=0)
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iwann alpha Real(H) Im(H)
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1 0.6412 -0.45280031 0.00000000
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2 0.7181 -0.42403122 0.00000000
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3 0.6538 -0.41081063 0.00000000
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4 0.6419 -0.40540367 0.00000000
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5 1.0301 -0.63521761 -0.00000000
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INFO: KI[2nd, (R=0,i=j)] CALCULATION ... DONE
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INFO: KC SCALAR TERM CALCULATION ... START
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INFO: KC SCALAR TERM CALCULATION ... END
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INFO: Correction beyond 2nd order ...
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INFO: iwann , e(N), de/df, d2e/df2, e(N-1), delta 1 -8.426170227084 -1.464994518234 -0.130836989736 -7.035963345116 -0.009369141398
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INFO: iwann, LR-alpha, FD-alpha, alpha 1 0.64119390 0.63636951 0.62792660
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INFO: alpha RE-DEFINED ... 1 0.62792660
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INFO: iwann , e(N), de/df, d2e/df2, e(N-1), delta 2 -8.426170227084 -1.314748543804 -0.153343797332 -7.211410901136 -0.023317319189
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INFO: iwann, LR-alpha, FD-alpha, alpha 2 0.71810369 0.70651446 0.67861544
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INFO: alpha RE-DEFINED ... 2 0.67861544
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INFO: iwann , e(N), de/df, d2e/df2, e(N-1), delta 3 -8.426170227084 -1.334206842278 -0.172870622726 -7.211174640166 -0.032775943997
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INFO: iwann, LR-alpha, FD-alpha, alpha 3 0.65382707 0.63477524 0.60166240
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INFO: alpha RE-DEFINED ... 3 0.60166240
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INFO: iwann , e(N), de/df, d2e/df2, e(N-1), delta 4 -8.426170227084 -1.348699213397 -0.172221039062 -7.194248833666 -0.030667300448
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INFO: iwann, LR-alpha, FD-alpha, alpha 4 0.64193563 0.62366056 0.59337556
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INFO: alpha RE-DEFINED ... 4 0.59337556
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INFO: iwann , e(N), de/df, d2e/df2, e(N-1), delta 5 -8.426170227084 -0.263104351209 -1.655734400297 -8.753649567757 0.763492210685
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INFO: iwann, LR-alpha, FD-alpha, alpha 5 1.03009299 0.87361617 -0.20801496
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INFO: alpha RE-DEFINED ... 5 -0.20801496
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INFO: KI[2nd] HAMILTONIAN CALCULATION ik= 1 ...
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INFO: Map k+q -> p in 1BZ DONE
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k = 0.0000 0.0000 0.0000 band energies (ev):
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KS -25.6043 -13.1605 -9.2956 -7.1310 -1.2468
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KI -31.6374 -18.6125 -14.4390 -12.2295 0.4984
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KS highest occupied, lowest unoccupied level (ev): -7.1310 -1.2468
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KI[2nd] highest occupied, lowest unoccupied level (ev): -12.2295 0.4984
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INFO: KI calcualtion: Full Hamiltonian ...
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INFO: Map k+q -> p in 1BZ DONE
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self_hatree 1 1 -0.77160162
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KI corr const term, sh[n_i], Exc[n], Exc[n-n_i], int{v_xc[n] n_i} 0.77160162 -8.42617023 -7.03596335 -1.46499452
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orbital 1 spin 1 uKI_diag -0.69681399 Ry rKI_diag -0.44343117 Ry alpha= 0.63636951
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self_hatree 2 1 -0.66715935
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KI corr const term, sh[n_i], Exc[n], Exc[n-n_i], int{v_xc[n] n_i} 0.66715935 -8.42617023 -7.21141090 -1.31474854
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orbital 2 spin 1 uKI_diag -0.56717014 Ry rKI_diag -0.40071390 Ry alpha= 0.70651446
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self_hatree 3 1 -0.71475227
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KI corr const term, sh[n_i], Exc[n], Exc[n-n_i], int{v_xc[n] n_i} 0.71475227 -8.42617023 -7.21117464 -1.33420684
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orbital 3 spin 1 uKI_diag -0.59554101 Ry rKI_diag -0.37803469 Ry alpha= 0.63477524
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self_hatree 4 1 -0.71764373
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KI corr const term, sh[n_i], Exc[n], Exc[n-n_i], int{v_xc[n] n_i} 0.71764373 -8.42617023 -7.19424883 -1.34869921
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orbital 4 spin 1 uKI_diag -0.60086591 Ry rKI_diag -0.37473637 Ry alpha= 0.62366056
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self_hatree 5 1 -0.21120675
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KI corr const term, sh[n_i], Exc[n], Exc[n+n_i], int{v_xc[n] n_i} 0.21120675 -8.42617023 -8.75364957 -0.26310435
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orbital 5 spin 1 uKI_diag 0.14683176 Ry rKI_diag 0.12827460 Ry alpha= 0.87361617
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INFO: KI calcualtion: Full Hamiltonian ... DONE
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DATA: Empty states spectrum as a function of the # of orbitals
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1 0.4984
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KI[Full] -31.6374 -18.6125 -14.4390 -12.2295 0.4984
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KI[Pert] -31.6374 -18.6125 -14.4390 -12.2295 0.4984
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KI[pert] highest occupied, lowest unoccupied level (ev): -12.2295 0.4984
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KI[full] highest occupied, lowest unoccupied level (ev): -12.2295 0.4984
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Writing all to output data dir ./out/h2o_kcw.save/
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KCW : 2.93s CPU 3.19s WALL
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INITIALIZATION:
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map : 0.00s CPU 0.00s WALL ( 2 calls)
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init_vloc : 0.04s CPU 0.04s WALL ( 1 calls)
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init_us_1 : 0.01s CPU 0.01s WALL ( 1 calls)
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h_psi : 0.03s CPU 0.03s WALL ( 2 calls)
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h_psi : 0.03s CPU 0.03s WALL ( 2 calls)
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add_vuspsi : 0.00s CPU 0.00s WALL ( 2 calls)
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General routines
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calbec : 0.00s CPU 0.00s WALL ( 2 calls)
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fft : 0.45s CPU 0.46s WALL ( 319 calls)
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ffts : 0.14s CPU 0.15s WALL ( 93 calls)
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fftw : 0.05s CPU 0.05s WALL ( 37 calls)
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davcio : 0.01s CPU 0.07s WALL ( 29 calls)
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KCW : 2.93s CPU 3.19s WALL
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This run was terminated on: 10:19:42 17Feb2022
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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