mirror of https://gitlab.com/QEF/q-e.git
354 lines
14 KiB
Plaintext
354 lines
14 KiB
Plaintext
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Program KCW v.7.0 starts on 17Feb2022 at 10:19: 2
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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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1314 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 screen
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# out_dir = ./out/
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# prefix = h2o
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# calculation = screen
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# kcw_iverbosity = 2
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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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SCREEN
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# lrpa = F
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# fix_orb = 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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# MP grid = 1 1 1
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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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./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: Buffer for KS wfcs, OPENED
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INFO: Buffer for WF rho, OPENED
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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: 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] = -0.830983E-18
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weight = 1 1.00000000
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ADDING Martyna-Tuckerman correction
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Start linear response calculation for the wannier # 1 spin = 1
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iter # 1 total cpu time : 1.7 secs av.it.: 16.0
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thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.393E-08
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iter # 2 total cpu time : 2.3 secs av.it.: 15.0
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thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.613E-08
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iter # 3 total cpu time : 3.0 secs av.it.: 15.0
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thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.843E-10
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iter # 4 total cpu time : 3.7 secs av.it.: 16.0
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thresh= 2.800E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.827E-11
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iter # 5 total cpu time : 4.5 secs av.it.: 18.0
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thresh= 4.274E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.929E-12
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iter # 6 total cpu time : 5.3 secs av.it.: 19.0
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thresh= 1.389E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.490E-15
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iter # 7 total cpu time : 6.2 secs av.it.: 22.0
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thresh= 4.990E-10 alpha_mix = 0.700 |ddv_scf|^2 = 2.521E-16
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iter # 8 total cpu time : 7.2 secs av.it.: 23.0
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thresh= 1.588E-10 alpha_mix = 0.700 |ddv_scf|^2 = 6.076E-18
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iter # 9 total cpu time : 8.1 secs av.it.: 25.0
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thresh= 2.465E-11 alpha_mix = 0.700 |ddv_scf|^2 = 3.195E-19
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iq = 1 iwann = 1 rPi_q = -0.50676563 0.00000000 rPi_q_RS = -0.50676561 0.00000000 uPi_q = 1.41236626 -0.00000000 Self Hartree = 0.77160162 0.00000000
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ADDING Martyna-Tuckerman correction
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Start linear response calculation for the wannier # 2 spin = 1
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iter # 1 total cpu time : 8.8 secs av.it.: 15.0
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thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.579E-08
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iter # 2 total cpu time : 9.4 secs av.it.: 14.0
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thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.157E-08
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iter # 3 total cpu time : 10.1 secs av.it.: 15.0
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thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.205E-10
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iter # 4 total cpu time : 10.8 secs av.it.: 16.0
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thresh= 2.684E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.198E-11
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iter # 5 total cpu time : 11.6 secs av.it.: 18.0
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thresh= 3.461E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.227E-13
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iter # 6 total cpu time : 12.4 secs av.it.: 20.0
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thresh= 4.720E-09 alpha_mix = 0.700 |ddv_scf|^2 = 3.032E-15
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iter # 7 total cpu time : 13.3 secs av.it.: 22.0
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thresh= 5.506E-10 alpha_mix = 0.700 |ddv_scf|^2 = 1.209E-16
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iter # 8 total cpu time : 14.3 secs av.it.: 23.5
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thresh= 1.100E-10 alpha_mix = 0.700 |ddv_scf|^2 = 4.397E-18
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iter # 9 total cpu time : 15.2 secs av.it.: 25.0
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thresh= 2.097E-11 alpha_mix = 0.700 |ddv_scf|^2 = 3.011E-19
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iq = 1 iwann = 2 rPi_q = -0.33291247 0.00000000 rPi_q_RS = -0.33291245 0.00000000 uPi_q = 1.18097491 -0.00000000 Self Hartree = 0.66715935 -0.00000000
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ADDING Martyna-Tuckerman correction
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Start linear response calculation for the wannier # 3 spin = 1
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iter # 1 total cpu time : 15.9 secs av.it.: 15.5
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thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.068E-08
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iter # 2 total cpu time : 16.6 secs av.it.: 15.0
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thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.381E-08
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iter # 3 total cpu time : 17.3 secs av.it.: 14.5
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thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.658E-10
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iter # 4 total cpu time : 18.0 secs av.it.: 16.0
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thresh= 2.767E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.996E-12
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iter # 5 total cpu time : 18.8 secs av.it.: 18.5
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thresh= 1.731E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.579E-13
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iter # 6 total cpu time : 19.6 secs av.it.: 20.0
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thresh= 5.079E-09 alpha_mix = 0.700 |ddv_scf|^2 = 3.404E-15
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iter # 7 total cpu time : 20.5 secs av.it.: 21.5
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thresh= 5.835E-10 alpha_mix = 0.700 |ddv_scf|^2 = 1.663E-16
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iter # 8 total cpu time : 21.5 secs av.it.: 23.0
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thresh= 1.289E-10 alpha_mix = 0.700 |ddv_scf|^2 = 1.109E-17
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iter # 9 total cpu time : 22.4 secs av.it.: 24.5
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thresh= 3.330E-11 alpha_mix = 0.700 |ddv_scf|^2 = 7.212E-19
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iq = 1 iwann = 3 rPi_q = -0.43501265 0.00000000 rPi_q_RS = -0.43501263 0.00000000 uPi_q = 1.25663391 -0.00000000 Self Hartree = 0.71475227 -0.00000000
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ADDING Martyna-Tuckerman correction
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Start linear response calculation for the wannier # 4 spin = 1
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iter # 1 total cpu time : 23.1 secs av.it.: 16.0
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thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.211E-08
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iter # 2 total cpu time : 23.8 secs av.it.: 14.5
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thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.544E-08
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iter # 3 total cpu time : 24.4 secs av.it.: 14.5
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thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.401E-10
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iter # 4 total cpu time : 25.1 secs av.it.: 16.0
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thresh= 2.720E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.965E-12
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iter # 5 total cpu time : 25.9 secs av.it.: 18.0
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thresh= 1.722E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.575E-12
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iter # 6 total cpu time : 26.7 secs av.it.: 18.5
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thresh= 1.255E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.810E-15
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iter # 7 total cpu time : 27.6 secs av.it.: 22.0
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thresh= 4.254E-10 alpha_mix = 0.700 |ddv_scf|^2 = 3.081E-16
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iter # 8 total cpu time : 28.6 secs av.it.: 23.0
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thresh= 1.755E-10 alpha_mix = 0.700 |ddv_scf|^2 = 1.791E-17
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iter # 9 total cpu time : 29.5 secs av.it.: 24.0
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thresh= 4.232E-11 alpha_mix = 0.700 |ddv_scf|^2 = 6.355E-19
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iq = 1 iwann = 4 rPi_q = -0.45225907 0.00000000 rPi_q_RS = -0.45225906 0.00000000 uPi_q = 1.26306641 -0.00000000 Self Hartree = 0.71764373 -0.00000000
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ADDING Martyna-Tuckerman correction
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Start linear response calculation for the wannier # 5 spin = 1
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iter # 1 total cpu time : 30.1 secs av.it.: 14.0
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thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.847E-09
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iter # 2 total cpu time : 30.8 secs av.it.: 14.0
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thresh= 6.202E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.422E-10
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iter # 3 total cpu time : 31.4 secs av.it.: 15.0
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thresh= 2.103E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.140E-10
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iter # 4 total cpu time : 32.2 secs av.it.: 15.0
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thresh= 2.035E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.577E-13
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iter # 5 total cpu time : 33.0 secs av.it.: 18.5
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thresh= 5.981E-09 alpha_mix = 0.700 |ddv_scf|^2 = 3.272E-14
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iter # 6 total cpu time : 33.8 secs av.it.: 19.5
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thresh= 1.809E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.779E-15
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iter # 7 total cpu time : 34.7 secs av.it.: 21.0
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thresh= 4.218E-10 alpha_mix = 0.700 |ddv_scf|^2 = 9.942E-17
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iter # 8 total cpu time : 35.6 secs av.it.: 22.5
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thresh= 9.971E-11 alpha_mix = 0.700 |ddv_scf|^2 = 2.796E-18
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iter # 9 total cpu time : 36.5 secs av.it.: 25.0
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thresh= 1.672E-11 alpha_mix = 0.700 |ddv_scf|^2 = 8.434E-20
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iq = 1 iwann = 5 rPi_q = -0.03711432 -0.00000000 rPi_q_RS = -0.03711433 -0.00000000 uPi_q = -1.23332091 -0.00000000 Self Hartree = 0.21120675 0.00000000
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INFO: LR CALCULATION ... DONE
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iwann = 1 relaxed = 0.90560063 unrelaxed = 1.41236626 alpha = 0.64119390 self Hartree = 0.77160162
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iwann = 2 relaxed = 0.84806244 unrelaxed = 1.18097491 alpha = 0.71810369 self Hartree = 0.66715935
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iwann = 3 relaxed = 0.82162126 unrelaxed = 1.25663391 alpha = 0.65382707 self Hartree = 0.71475227
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iwann = 4 relaxed = 0.81080734 unrelaxed = 1.26306641 alpha = 0.64193563 self Hartree = 0.71764373
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iwann = 5 relaxed = -1.27043522 unrelaxed = -1.23332091 alpha = 1.03009299 self Hartree = 0.21120675
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INFO: iq = 1 Structure Factor S(q) [Re, Im] = 1.00000000 0.00000000
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iwann= 1 int rho_wann(r) [Re, Im] = 1.000000 0.000000
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iwann= 1 int Im[rho_wann(r)] = 0.000000
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iwann= 2 int rho_wann(r) [Re, Im] = 1.000000 0.000000
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iwann= 2 int Im[rho_wann(r)] = 0.000000
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iwann= 3 int rho_wann(r) [Re, Im] = 1.000000 0.000000
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iwann= 3 int Im[rho_wann(r)] = 0.000000
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iwann= 4 int rho_wann(r) [Re, Im] = 1.000000 0.000000
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iwann= 4 int Im[rho_wann(r)] = 0.000000
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iwann= 5 int rho_wann(r) [Re, Im] = 1.000000 0.000000
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iwann= 5 int Im[rho_wann(r)] = 0.000000
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KCW : 33.79s CPU 36.56s WALL
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INITIALIZATION:
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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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solve_linter : 32.85s CPU 35.45s WALL ( 5 calls)
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solve_linter : 32.85s CPU 35.45s WALL ( 5 calls)
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ortho : 0.03s CPU 0.03s WALL ( 90 calls)
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cgsolve : 25.57s CPU 25.66s WALL ( 90 calls)
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incdrhoscf : 1.20s CPU 1.29s WALL ( 90 calls)
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dv_of_drho : 3.94s CPU 4.49s WALL ( 45 calls)
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mix_pot : 0.41s CPU 2.15s WALL ( 45 calls)
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cgsolve : 25.57s CPU 25.66s WALL ( 90 calls)
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ch_psi : 24.85s CPU 24.93s WALL ( 2044 calls)
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ch_psi : 24.85s CPU 24.93s WALL ( 2044 calls)
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h_psi : 23.50s CPU 23.58s WALL ( 2044 calls)
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last : 1.14s CPU 1.14s WALL ( 2044 calls)
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h_psi : 23.50s CPU 23.58s WALL ( 2044 calls)
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add_vuspsi : 0.45s CPU 0.45s WALL ( 2044 calls)
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incdrhoscf : 1.20s CPU 1.29s WALL ( 90 calls)
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General routines
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calbec : 0.88s CPU 0.88s WALL ( 4088 calls)
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fft : 1.39s CPU 1.47s WALL ( 970 calls)
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ffts : 0.07s CPU 0.07s WALL ( 45 calls)
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fftw : 21.89s CPU 22.04s WALL ( 15066 calls)
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davcio : 0.21s CPU 1.87s WALL ( 647 calls)
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KCW : 33.79s CPU 36.56s WALL
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This run was terminated on: 10:19:39 17Feb2022
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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