Program PWSCF v.7.5 starts on 2Dec2025 at 3:55:23 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); "P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 400 processors MPI processes distributed on 10 nodes 537792 MiB available memory on the printing compute node when the environment starts Reading input from 3-soc.in Warning: card &CELL ignored Warning: card CELL_DYNAMICS = 'BFGS' ignored Warning: card PRESS_CONV_THR = 0.5 ignored Warning: card CELL_DOFREE = 'IBRAV' ignored Warning: card / ignored Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 4 Presently no symmetry can be used with electric field Message from routine setup: no reason to have ecutrho>4*ecutwfc K-points division: npool = 10 R & G space division: proc/nbgrp/npool/nimage = 40 wavefunctions fft division: Y-proc x Z-proc = 4 10 wavefunctions fft division: task group distribution #TG x Z-proc = 4 10 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used custom distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 40 28 8 13128 7696 1228 Max 42 30 10 13280 7761 1279 Sum 1639 1159 349 527347 309181 49839 Using Pencil Decomposition bravais-lattice index = 0 lattice parameter (alat) = 7.7205 a.u. unit-cell volume = 3901.9117 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 2 number of electrons = 88.00 number of Kohn-Sham states= 160 kinetic-energy cutoff = 70.0000 Ry charge density cutoff = 400.0000 Ry scf convergence threshold = 1.0E-05 mixing beta = 0.1000 number of iterations used = 12 local-TF mixing Exchange-correlation= PBE ( 1 4 3 4 0 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.720474 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) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 9.790726 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 0.000000 ) b(2) = ( 0.000000 1.154701 0.000000 ) b(3) = ( 0.000000 0.000000 0.102137 ) PseudoPot. # 1 for In read from file: ./pseudo/In_PBE_FR.SG15v1.2.UPF MD5 check sum: 1e92cb8c8ecde574479171d12ba084df Pseudo is Norm-conserving, Zval = 13.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1986 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 PseudoPot. # 2 for Se read from file: ./pseudo/Se_PBE_FR.SG15v1.2.UPF MD5 check sum: f26f9e071cbd594f3f46399e0a9a20e4 Pseudo is Norm-conserving, Zval = 6.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1214 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 atomic species valence mass pseudopotential In 13.00 114.81800 In( 1.00) Se 6.00 78.97100 Se( 1.00) No symmetry found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) Cartesian axes site n. atom positions (alat units) 1 In tau( 1) = ( 0.4999912 0.2886720 3.1525530 ) 2 In tau( 2) = ( 1.0000008 0.5773531 4.1833371 ) 3 In tau( 3) = ( 0.5000017 0.2886740 5.5556138 ) 4 In tau( 4) = ( 0.0000048 0.0000004 6.5877095 ) 5 Se tau( 5) = ( -0.0000087 -0.0000030 2.8481281 ) 6 Se tau( 6) = ( 0.4999981 0.2886772 3.7738443 ) 7 Se tau( 7) = ( 0.0000008 0.0000025 4.5084465 ) 8 Se tau( 8) = ( 1.0000018 0.5773492 5.2531346 ) 9 Se tau( 9) = ( 0.5000049 0.2886754 6.1769732 ) 10 Se tau( 10) = ( 1.0000045 0.5773506 6.9138883 ) -------------------------------------------- DFT-D3 Dispersion Correction (3-body terms): -------------------------------------------- Reference C6 values for interpolation: atom Coordination number C6 Se 0.000 427.35 Se 0.990 427.57 Se 1.981 421.05 In 0.000 1515.48 In 0.963 1357.98 In 1.938 855.83 In 2.935 621.66 Values used: atom Coordination number R0_AB[au] C6 C8 In 4.326 4.027 621.66 91928.86 In 5.783 4.027 621.66 91928.85 In 4.346 4.027 621.66 91928.86 In 5.752 4.027 621.66 91928.85 Se 2.961 3.332 421.05 29958.36 Se 3.655 3.332 421.05 29958.36 Se 3.060 3.332 421.05 29958.36 Se 3.050 3.332 421.05 29958.36 Se 3.645 3.332 421.05 29958.36 Se 2.974 3.332 421.05 29958.36 Molecular C6 ( Ry / a.u.^6 ) = 49607.49 Crystallographic axes site n. atom positions (cryst. coord.) 1 In tau( 1) = ( 0.3333263 0.3333297 0.3219938 ) 2 In tau( 2) = ( 0.6666659 0.6666699 0.4272755 ) 3 In tau( 3) = ( 0.3333357 0.3333320 0.5674364 ) 4 In tau( 4) = ( 0.0000046 0.0000005 0.6728520 ) 5 Se tau( 5) = ( -0.0000069 -0.0000035 0.2909006 ) 6 Se tau( 6) = ( 0.3333303 0.3333357 0.3854509 ) 7 Se tau( 7) = ( -0.0000006 0.0000029 0.4604813 ) 8 Se tau( 8) = ( 0.6666691 0.6666655 0.5365419 ) 9 Se tau( 9) = ( 0.3333381 0.3333336 0.6309004 ) 10 Se tau( 10) = ( 0.6666710 0.6666670 0.7061671 ) number of k points= 74 Marzari-Vanderbilt smearing, width (Ry)= 0.0200 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0069444 k( 2) = ( 0.0000000 0.0962250 0.0000000), wk = 0.0138889 k( 3) = ( 0.0000000 0.1924501 0.0000000), wk = 0.0138889 k( 4) = ( 0.0000000 0.2886751 0.0000000), wk = 0.0138889 k( 5) = ( 0.0000000 0.3849002 0.0000000), wk = 0.0138889 k( 6) = ( 0.0000000 0.4811252 0.0000000), wk = 0.0138889 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0069444 k( 8) = ( 0.0833333 -0.0481125 0.0000000), wk = 0.0138889 k( 9) = ( 0.0833333 0.0481125 0.0000000), wk = 0.0138889 k( 10) = ( 0.0833333 0.1443376 0.0000000), wk = 0.0138889 k( 11) = ( 0.0833333 0.2405626 0.0000000), wk = 0.0138889 k( 12) = ( 0.0833333 0.3367877 0.0000000), wk = 0.0138889 k( 13) = ( 0.0833333 0.4330127 0.0000000), wk = 0.0138889 k( 14) = ( 0.0833333 -0.6254628 0.0000000), wk = 0.0138889 k( 15) = ( 0.0833333 -0.5292377 0.0000000), wk = 0.0138889 k( 16) = ( 0.0833333 -0.4330127 0.0000000), wk = 0.0138889 k( 17) = ( 0.0833333 -0.3367877 0.0000000), wk = 0.0138889 k( 18) = ( 0.0833333 -0.2405626 0.0000000), wk = 0.0138889 k( 19) = ( 0.0833333 -0.1443376 0.0000000), wk = 0.0138889 k( 20) = ( 0.1666667 -0.0962250 0.0000000), wk = 0.0138889 k( 21) = ( 0.1666667 0.0000000 0.0000000), wk = 0.0138889 k( 22) = ( 0.1666667 0.0962250 0.0000000), wk = 0.0138889 k( 23) = ( 0.1666667 0.1924501 0.0000000), wk = 0.0138889 k( 24) = ( 0.1666667 0.2886751 0.0000000), wk = 0.0138889 k( 25) = ( 0.1666667 0.3849002 0.0000000), wk = 0.0138889 k( 26) = ( 0.1666667 -0.6735753 0.0000000), wk = 0.0138889 k( 27) = ( 0.1666667 -0.5773503 0.0000000), wk = 0.0138889 k( 28) = ( 0.1666667 -0.4811252 0.0000000), wk = 0.0138889 k( 29) = ( 0.1666667 -0.3849002 0.0000000), wk = 0.0138889 k( 30) = ( 0.1666667 -0.2886751 0.0000000), wk = 0.0138889 k( 31) = ( 0.1666667 -0.1924501 0.0000000), wk = 0.0138889 k( 32) = ( 0.2500000 -0.1443376 0.0000000), wk = 0.0138889 k( 33) = ( 0.2500000 -0.0481125 0.0000000), wk = 0.0138889 k( 34) = ( 0.2500000 0.0481125 0.0000000), wk = 0.0138889 k( 35) = ( 0.2500000 0.1443376 0.0000000), wk = 0.0138889 k( 36) = ( 0.2500000 0.2405626 0.0000000), wk = 0.0138889 k( 37) = ( 0.2500000 0.3367877 0.0000000), wk = 0.0138889 k( 38) = ( 0.2500000 -0.7216878 0.0000000), wk = 0.0138889 k( 39) = ( 0.2500000 -0.6254628 0.0000000), wk = 0.0138889 k( 40) = ( 0.2500000 -0.5292377 0.0000000), wk = 0.0138889 k( 41) = ( 0.2500000 -0.4330127 0.0000000), wk = 0.0138889 k( 42) = ( 0.2500000 -0.3367877 0.0000000), wk = 0.0138889 k( 43) = ( 0.2500000 -0.2405626 0.0000000), wk = 0.0138889 k( 44) = ( 0.3333333 -0.1924501 0.0000000), wk = 0.0138889 k( 45) = ( 0.3333333 -0.0962250 0.0000000), wk = 0.0138889 k( 46) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0138889 k( 47) = ( 0.3333333 0.0962250 0.0000000), wk = 0.0138889 k( 48) = ( 0.3333333 0.1924501 0.0000000), wk = 0.0138889 k( 49) = ( 0.3333333 0.2886751 0.0000000), wk = 0.0138889 k( 50) = ( 0.3333333 -0.7698004 0.0000000), wk = 0.0138889 k( 51) = ( 0.3333333 -0.6735753 0.0000000), wk = 0.0138889 k( 52) = ( 0.3333333 -0.5773503 0.0000000), wk = 0.0138889 k( 53) = ( 0.3333333 -0.4811252 0.0000000), wk = 0.0138889 k( 54) = ( 0.3333333 -0.3849002 0.0000000), wk = 0.0138889 k( 55) = ( 0.3333333 -0.2886751 0.0000000), wk = 0.0138889 k( 56) = ( 0.4166667 -0.2405626 0.0000000), wk = 0.0138889 k( 57) = ( 0.4166667 -0.1443376 0.0000000), wk = 0.0138889 k( 58) = ( 0.4166667 -0.0481125 0.0000000), wk = 0.0138889 k( 59) = ( 0.4166667 0.0481125 0.0000000), wk = 0.0138889 k( 60) = ( 0.4166667 0.1443376 0.0000000), wk = 0.0138889 k( 61) = ( 0.4166667 0.2405626 0.0000000), wk = 0.0138889 k( 62) = ( 0.4166667 -0.8179129 0.0000000), wk = 0.0138889 k( 63) = ( 0.4166667 -0.7216878 0.0000000), wk = 0.0138889 k( 64) = ( 0.4166667 -0.6254628 0.0000000), wk = 0.0138889 k( 65) = ( 0.4166667 -0.5292377 0.0000000), wk = 0.0138889 k( 66) = ( 0.4166667 -0.4330127 0.0000000), wk = 0.0138889 k( 67) = ( 0.4166667 -0.3367877 0.0000000), wk = 0.0138889 k( 68) = ( -0.5000000 0.2886751 0.0000000), wk = 0.0069444 k( 69) = ( -0.5000000 0.3849002 0.0000000), wk = 0.0138889 k( 70) = ( -0.5000000 0.4811252 0.0000000), wk = 0.0138889 k( 71) = ( -0.5000000 0.5773503 0.0000000), wk = 0.0138889 k( 72) = ( -0.5000000 0.6735753 0.0000000), wk = 0.0138889 k( 73) = ( -0.5000000 0.7698004 0.0000000), wk = 0.0138889 k( 74) = ( -0.5000000 -0.2886751 0.0000000), wk = 0.0069444 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0069444 k( 2) = ( 0.0000000 0.0833333 0.0000000), wk = 0.0138889 k( 3) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0138889 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0138889 k( 5) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0138889 k( 6) = ( 0.0000000 0.4166667 0.0000000), wk = 0.0138889 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0069444 k( 8) = ( 0.0833333 0.0000000 0.0000000), wk = 0.0138889 k( 9) = ( 0.0833333 0.0833333 0.0000000), wk = 0.0138889 k( 10) = ( 0.0833333 0.1666667 0.0000000), wk = 0.0138889 k( 11) = ( 0.0833333 0.2500000 0.0000000), wk = 0.0138889 k( 12) = ( 0.0833333 0.3333333 0.0000000), wk = 0.0138889 k( 13) = ( 0.0833333 0.4166667 0.0000000), wk = 0.0138889 k( 14) = ( 0.0833333 -0.5000000 0.0000000), wk = 0.0138889 k( 15) = ( 0.0833333 -0.4166667 0.0000000), wk = 0.0138889 k( 16) = ( 0.0833333 -0.3333333 0.0000000), wk = 0.0138889 k( 17) = ( 0.0833333 -0.2500000 0.0000000), wk = 0.0138889 k( 18) = ( 0.0833333 -0.1666667 0.0000000), wk = 0.0138889 k( 19) = ( 0.0833333 -0.0833333 0.0000000), wk = 0.0138889 k( 20) = ( 0.1666667 0.0000000 0.0000000), wk = 0.0138889 k( 21) = ( 0.1666667 0.0833333 0.0000000), wk = 0.0138889 k( 22) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0138889 k( 23) = ( 0.1666667 0.2500000 0.0000000), wk = 0.0138889 k( 24) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0138889 k( 25) = ( 0.1666667 0.4166667 0.0000000), wk = 0.0138889 k( 26) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0138889 k( 27) = ( 0.1666667 -0.4166667 0.0000000), wk = 0.0138889 k( 28) = ( 0.1666667 -0.3333333 0.0000000), wk = 0.0138889 k( 29) = ( 0.1666667 -0.2500000 0.0000000), wk = 0.0138889 k( 30) = ( 0.1666667 -0.1666667 0.0000000), wk = 0.0138889 k( 31) = ( 0.1666667 -0.0833333 0.0000000), wk = 0.0138889 k( 32) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0138889 k( 33) = ( 0.2500000 0.0833333 0.0000000), wk = 0.0138889 k( 34) = ( 0.2500000 0.1666667 0.0000000), wk = 0.0138889 k( 35) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0138889 k( 36) = ( 0.2500000 0.3333333 0.0000000), wk = 0.0138889 k( 37) = ( 0.2500000 0.4166667 0.0000000), wk = 0.0138889 k( 38) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0138889 k( 39) = ( 0.2500000 -0.4166667 0.0000000), wk = 0.0138889 k( 40) = ( 0.2500000 -0.3333333 0.0000000), wk = 0.0138889 k( 41) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0138889 k( 42) = ( 0.2500000 -0.1666667 0.0000000), wk = 0.0138889 k( 43) = ( 0.2500000 -0.0833333 0.0000000), wk = 0.0138889 k( 44) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0138889 k( 45) = ( 0.3333333 0.0833333 0.0000000), wk = 0.0138889 k( 46) = ( 0.3333333 0.1666667 0.0000000), wk = 0.0138889 k( 47) = ( 0.3333333 0.2500000 0.0000000), wk = 0.0138889 k( 48) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0138889 k( 49) = ( 0.3333333 0.4166667 0.0000000), wk = 0.0138889 k( 50) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0138889 k( 51) = ( 0.3333333 -0.4166667 0.0000000), wk = 0.0138889 k( 52) = ( 0.3333333 -0.3333333 0.0000000), wk = 0.0138889 k( 53) = ( 0.3333333 -0.2500000 0.0000000), wk = 0.0138889 k( 54) = ( 0.3333333 -0.1666667 0.0000000), wk = 0.0138889 k( 55) = ( 0.3333333 -0.0833333 0.0000000), wk = 0.0138889 k( 56) = ( 0.4166667 -0.0000000 0.0000000), wk = 0.0138889 k( 57) = ( 0.4166667 0.0833333 0.0000000), wk = 0.0138889 k( 58) = ( 0.4166667 0.1666667 0.0000000), wk = 0.0138889 k( 59) = ( 0.4166667 0.2500000 0.0000000), wk = 0.0138889 k( 60) = ( 0.4166667 0.3333333 0.0000000), wk = 0.0138889 k( 61) = ( 0.4166667 0.4166667 0.0000000), wk = 0.0138889 k( 62) = ( 0.4166667 -0.5000000 0.0000000), wk = 0.0138889 k( 63) = ( 0.4166667 -0.4166667 0.0000000), wk = 0.0138889 k( 64) = ( 0.4166667 -0.3333333 0.0000000), wk = 0.0138889 k( 65) = ( 0.4166667 -0.2500000 0.0000000), wk = 0.0138889 k( 66) = ( 0.4166667 -0.1666667 0.0000000), wk = 0.0138889 k( 67) = ( 0.4166667 -0.0833333 0.0000000), wk = 0.0138889 k( 68) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0069444 k( 69) = ( -0.5000000 0.0833333 0.0000000), wk = 0.0138889 k( 70) = ( -0.5000000 0.1666667 0.0000000), wk = 0.0138889 k( 71) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0138889 k( 72) = ( -0.5000000 0.3333333 0.0000000), wk = 0.0138889 k( 73) = ( -0.5000000 0.4166667 0.0000000), wk = 0.0138889 k( 74) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0069444 Dense grid: 527347 G-vectors FFT dimensions: ( 50, 50, 486) Smooth grid: 309181 G-vectors FFT dimensions: ( 45, 45, 405) Dynamical RAM for wfc: 4.71 MB Dynamical RAM for wfc (w. buffer): 42.36 MB Dynamical RAM for str. fact: 0.40 MB Dynamical RAM for local pot: 0.00 MB Dynamical RAM for nlocal pot: 5.00 MB Dynamical RAM for qrad: 8.41 MB Dynamical RAM for rho,v,vnew: 5.44 MB Dynamical RAM for rhoin: 1.81 MB Dynamical RAM for rho*nmix: 19.25 MB Dynamical RAM for G-vectors: 0.81 MB Dynamical RAM for h,s,v(r/c): 0.13 MB Dynamical RAM for : 1.66 MB Dynamical RAM for psi: 9.41 MB Dynamical RAM for hpsi: 9.41 MB Dynamical RAM for wfcinit/wfcrot: 7.65 MB Estimated static dynamical RAM per process > 66.86 MB Estimated max dynamical RAM per process > 106.73 MB Estimated total dynamical RAM > 34.92 GB The initial density is read from file : ./soc/in2se3.save/charge-density Adding external electric field Computed dipole along edir(3) : Elec. dipole 0.5188 Ry au, 1.3186 Debye Ion. dipole 0.5178 Ry au, 1.3160 Debye Dipole -0.3117 Ry au, -0.7923 Debye Dipole field -0.0010 Ry au, Potential amp. 0.1442 Ry Total length 71.8096 bohr Starting wfcs are 120 randomized atomic wfcs + 40 random wfcs total cpu time spent up to now is 19.2 secs Self-consistent Calculation iteration # 1 ecut= 70.00 Ry beta= 0.10 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 254 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 534607 MiB available memory on the node where the printing process lives ------------------ c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 5 eigenvalues not converged ethr = 1.00E-05, avg # of iterations = 20.8 negative rho (up, down): 1.308E+00 0.000E+00 Adding external electric field Computed dipole along edir(3) : Elec. dipole 0.4794 Ry au, 1.2185 Debye Ion. dipole 0.5178 Ry au, 1.3160 Debye Dipole 11.9140 Ry au, 30.2823 Debye Dipole field 0.0384 Ry au, Potential amp. -5.5106 Ry Total length 71.8096 bohr total cpu time spent up to now is 257.5 secs total energy = -348.74771795 Ry estimated scf accuracy < 3479.28820614 Ry iteration # 2 ecut= 70.00 Ry beta= 0.10 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 353 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 533907 MiB available memory on the node where the printing process lives ------------------ ethr = 1.00E-02, avg # of iterations = 5.5 negative rho (up, down): 2.886E+01 0.000E+00 Adding external electric field Computed dipole along edir(3) : Elec. dipole -0.1587 Ry au, -0.4034 Debye Ion. dipole 0.5178 Ry au, 1.3160 Debye Dipole 210.0459 Ry au, 533.8835 Debye Dipole field 0.6765 Ry au, Potential amp. -97.1537 Ry Total length 71.8096 bohr total cpu time spent up to now is 347.2 secs total energy = 893.77650066 Ry estimated scf accuracy < 3295.50764312 Ry iteration # 3 ecut= 70.00 Ry beta= 0.10 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 370 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 533396 MiB available memory on the node where the printing process lives ------------------ c_bands: 2 eigenvalues not converged ethr = 1.00E-02, avg # of iterations = 57.1 negative rho (up, down): 5.494E+01 0.000E+00 Adding external electric field Computed dipole along edir(3) : Elec. dipole -0.1932 Ry au, -0.4912 Debye Ion. dipole 0.5178 Ry au, 1.3160 Debye Dipole 220.7708 Ry au, 561.1433 Debye Dipole field 0.7110 Ry au, Potential amp. -102.1143 Ry Total length 71.8096 bohr total cpu time spent up to now is 1496.4 secs total energy = -3317.01417583 Ry estimated scf accuracy < 1840.18706846 Ry iteration # 4 ecut= 70.00 Ry beta= 0.10 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 405 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 533307 MiB available memory on the node where the printing process lives ------------------ c_bands: 1 eigenvalues not converged ethr = 1.00E-02, avg # of iterations = 30.1 negative rho (up, down): 8.218E+01 0.000E+00 Adding external electric field Computed dipole along edir(3) : Elec. dipole -0.2912 Ry au, -0.7401 Debye Ion. dipole 0.5178 Ry au, 1.3160 Debye Dipole 251.1836 Ry au, 638.4450 Debye Dipole field 0.8090 Ry au, Potential amp. -116.1813 Ry Total length 71.8096 bohr total cpu time spent up to now is 1956.6 secs total energy = -3679.36583330 Ry estimated scf accuracy < 1452.41454633 Ry iteration # 5 ecut= 70.00 Ry beta= 0.10 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 409 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 533256 MiB available memory on the node where the printing process lives ------------------ c_bands: 1 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged ethr = 1.00E-02, avg # of iterations = 21.4 negative rho (up, down): 6.185E+01 0.000E+00 Adding external electric field Computed dipole along edir(3) : Elec. dipole -0.3602 Ry au, -0.9155 Debye Ion. dipole 0.5178 Ry au, 1.3160 Debye Dipole 272.6077 Ry au, 692.8996 Debye Dipole field 0.8780 Ry au, Potential amp. -126.0907 Ry Total length 71.8096 bohr total cpu time spent up to now is 2159.1 secs total energy = -4473.94206196 Ry estimated scf accuracy < 1054.63281784 Ry iteration # 6 ecut= 70.00 Ry beta= 0.10 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 411 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 533217 MiB available memory on the node where the printing process lives ------------------ c_bands: 1 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 1.00E-02, avg # of iterations = 16.1 negative rho (up, down): 4.844E+01 0.000E+00 Adding external electric field Computed dipole along edir(3) : Elec. dipole -0.3331 Ry au, -0.8467 Debye Ion. dipole 0.5178 Ry au, 1.3160 Debye Dipole 264.1991 Ry au, 671.5271 Debye Dipole field 0.8509 Ry au, Potential amp. -122.2014 Ry Total length 71.8096 bohr total cpu time spent up to now is 2378.7 secs total energy = -4944.62250192 Ry estimated scf accuracy < 729.24616258 Ry iteration # 7 ecut= 70.00 Ry beta= 0.10 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 413 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 533177 MiB available memory on the node where the printing process lives ------------------ c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 5 eigenvalues not converged ethr = 1.00E-02, avg # of iterations = 21.6 negative rho (up, down): 6.619E+01 0.000E+00 Adding external electric field Computed dipole along edir(3) : Elec. dipole -0.3213 Ry au, -0.8166 Debye Ion. dipole 0.5178 Ry au, 1.3160 Debye Dipole 260.5290 Ry au, 662.1986 Debye Dipole field 0.8391 Ry au, Potential amp. -120.5039 Ry Total length 71.8096 bohr total cpu time spent up to now is 2807.7 secs total energy = -5179.57539681 Ry estimated scf accuracy < 503.84079237 Ry iteration # 8 ecut= 70.00 Ry beta= 0.10 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 414 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 533132 MiB available memory on the node where the printing process lives ------------------ c_bands: 1 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged ethr = 1.00E-02, avg # of iterations = 14.1 negative rho (up, down): 7.787E+01 0.000E+00 Adding external electric field Computed dipole along edir(3) : Elec. dipole -0.1306 Ry au, -0.3320 Debye Ion. dipole 0.5178 Ry au, 1.3160 Debye Dipole 201.3320 Ry au, 511.7349 Debye Dipole field 0.6484 Ry au, Potential amp. -93.1232 Ry Total length 71.8096 bohr total cpu time spent up to now is 2953.6 secs total energy = -5085.08155232 Ry estimated scf accuracy < 484.63532988 Ry iteration # 9 ecut= 70.00 Ry beta= 0.10 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 415 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 533099 MiB available memory on the node where the printing process lives ------------------ c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.00E-02, avg # of iterations = 40.3 negative rho (up, down): 5.098E+01 0.000E+00 Adding external electric field Computed dipole along edir(3) : Elec. dipole 0.0650 Ry au, 0.1652 Debye Ion. dipole 0.5178 Ry au, 1.3160 Debye Dipole 140.5859 Ry au, 357.3337 Debye Dipole field 0.4528 Ry au, Potential amp. -65.0259 Ry Total length 71.8096 bohr total cpu time spent up to now is 3784.9 secs total energy = -5118.06719923 Ry estimated scf accuracy < 307.74105570 Ry iteration # 10 ecut= 70.00 Ry beta= 0.10 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 417 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 533055 MiB available memory on the node where the printing process lives ------------------ c_bands: 5 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.00E-02, avg # of iterations = 37.3 negative rho (up, down): 5.145E+01 0.000E+00 Adding external electric field Computed dipole along edir(3) : Elec. dipole 0.1702 Ry au, 0.4327 Debye Ion. dipole 0.5178 Ry au, 1.3160 Debye Dipole 107.9146 Ry au, 274.2916 Debye Dipole field 0.3475 Ry au, Potential amp. -49.9143 Ry Total length 71.8096 bohr total cpu time spent up to now is 4413.3 secs total energy = -5094.30120123 Ry estimated scf accuracy < 202.53330011 Ry iteration # 11 ecut= 70.00 Ry beta= 0.10 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 418 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 533018 MiB available memory on the node where the printing process lives ------------------ ethr = 1.00E-02, avg # of iterations = 24.8 negative rho (up, down): 4.130E+01 0.000E+00 Adding external electric field Computed dipole along edir(3) : Elec. dipole 0.1291 Ry au, 0.3281 Debye Ion. dipole 0.5178 Ry au, 1.3160 Debye Dipole 120.6931 Ry au, 306.7712 Debye Dipole field 0.3887 Ry au, Potential amp. -55.8248 Ry Total length 71.8096 bohr total cpu time spent up to now is 4918.5 secs total energy = -5365.77862639 Ry estimated scf accuracy < 118.34257623 Ry iteration # 12 ecut= 70.00 Ry beta= 0.10 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 420 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 532979 MiB available memory on the node where the printing process lives ------------------ c_bands: 5 eigenvalues not converged ethr = 1.00E-02, avg # of iterations = 19.9 negative rho (up, down): 4.326E+01 0.000E+00 Adding external electric field Computed dipole along edir(3) : Elec. dipole 0.1079 Ry au, 0.2743 Debye Ion. dipole 0.5178 Ry au, 1.3160 Debye Dipole 127.2584 Ry au, 323.4586 Debye Dipole field 0.4098 Ry au, Potential amp. -58.8615 Ry Total length 71.8096 bohr total cpu time spent up to now is 5256.3 secs total energy = -5804.93305407 Ry estimated scf accuracy < 60.40253314 Ry iteration # 13 ecut= 70.00 Ry beta= 0.10 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 422 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 532941 MiB available memory on the node where the printing process lives ------------------ c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.00E-02, avg # of iterations = 18.5 negative rho (up, down): 2.190E+01 0.000E+00 Adding external electric field Computed dipole along edir(3) : Elec. dipole 0.1125 Ry au, 0.2859 Debye Ion. dipole 0.5178 Ry au, 1.3160 Debye Dipole 125.8403 Ry au, 319.8542 Debye Dipole field 0.4053 Ry au, Potential amp. -58.2056 Ry Total length 71.8096 bohr total cpu time spent up to now is 5448.2 secs total energy = -6072.21696007 Ry estimated scf accuracy < 34.71788403 Ry iteration # 14 ecut= 70.00 Ry beta= 0.10 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 423 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 532902 MiB available memory on the node where the printing process lives ------------------ ethr = 1.00E-02, avg # of iterations = 1.9 negative rho (up, down): 1.589E+01 0.000E+00 Adding external electric field Computed dipole along edir(3) : Elec. dipole 0.1274 Ry au, 0.3238 Debye Ion. dipole 0.5178 Ry au, 1.3160 Debye Dipole 121.2149 Ry au, 308.0975 Debye Dipole field 0.3904 Ry au, Potential amp. -56.0662 Ry Total length 71.8096 bohr total cpu time spent up to now is 5498.0 secs total energy = -6011.45648154 Ry estimated scf accuracy < 32.56407091 Ry iteration # 15 ecut= 70.00 Ry beta= 0.10 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 424 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 532868 MiB available memory on the node where the printing process lives ------------------ c_bands: 3 eigenvalues not converged ethr = 1.00E-02, avg # of iterations = 13.0 negative rho (up, down): 1.257E+01 0.000E+00 Adding external electric field Computed dipole along edir(3) : Elec. dipole 0.0973 Ry au, 0.2473 Debye Ion. dipole 0.5178 Ry au, 1.3160 Debye Dipole 130.5547 Ry au, 331.8369 Debye Dipole field 0.4205 Ry au, Potential amp. -60.3862 Ry Total length 71.8096 bohr total cpu time spent up to now is 5631.5 secs total energy = -6113.24230574 Ry estimated scf accuracy < 17.69028078 Ry iteration # 16 ecut= 70.00 Ry beta= 0.10 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 424 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 532865 MiB available memory on the node where the printing process lives ------------------ ethr = 1.00E-02, avg # of iterations = 5.6 negative rho (up, down): 1.229E+01 0.000E+00 Adding external electric field Computed dipole along edir(3) : Elec. dipole 0.0946 Ry au, 0.2405 Debye Ion. dipole 0.5178 Ry au, 1.3160 Debye Dipole 131.3854 Ry au, 333.9484 Debye Dipole field 0.4231 Ry au, Potential amp. -60.7704 Ry Total length 71.8096 bohr total cpu time spent up to now is 5715.1 secs total energy = -6227.81241967 Ry estimated scf accuracy < 8.06610068 Ry iteration # 17 ecut= 70.00 Ry beta= 0.10 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 424 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 532863 MiB available memory on the node where the printing process lives ------------------ ethr = 9.17E-03, avg # of iterations = 1.3 negative rho (up, down): 4.137E+00 0.000E+00 Adding external electric field Computed dipole along edir(3) : Elec. dipole 0.0315 Ry au, 0.0799 Debye Ion. dipole 0.5178 Ry au, 1.3160 Debye Dipole 151.0038 Ry au, 383.8134 Debye Dipole field 0.4863 Ry au, Potential amp. -69.8446 Ry Total length 71.8096 bohr total cpu time spent up to now is 5765.0 secs total energy = -6230.89497109 Ry estimated scf accuracy < 7.64582170 Ry iteration # 18 ecut= 70.00 Ry beta= 0.10 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 424 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 532863 MiB available memory on the node where the printing process lives ------------------ ethr = 8.69E-03, avg # of iterations = 1.1 negative rho (up, down): 2.533E+00 0.000E+00 Adding external electric field Computed dipole along edir(3) : Elec. dipole 0.0269 Ry au, 0.0685 Debye Ion. dipole 0.5178 Ry au, 1.3160 Debye Dipole 152.4051 Ry au, 387.3751 Debye Dipole field 0.4908 Ry au, Potential amp. -70.4927 Ry Total length 71.8096 bohr total cpu time spent up to now is 5812.5 secs total energy = -6333.42767607 Ry estimated scf accuracy < 1.94741872 Ry iteration # 19 ecut= 70.00 Ry beta= 0.10 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 424 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 532863 MiB available memory on the node where the printing process lives ------------------ c_bands: 3 eigenvalues not converged ethr = 2.21E-03, avg # of iterations = 22.5 negative rho (up, down): 5.476E-02 0.000E+00 Adding external electric field Computed dipole along edir(3) : Elec. dipole 0.0133 Ry au, 0.0337 Debye Ion. dipole 0.5178 Ry au, 1.3160 Debye Dipole 156.6538 Ry au, 398.1743 Debye Dipole field 0.5045 Ry au, Potential amp. -72.4579 Ry Total length 71.8096 bohr total cpu time spent up to now is 6089.4 secs total energy = -6337.94938643 Ry estimated scf accuracy < 1.66645699 Ry iteration # 20 ecut= 70.00 Ry beta= 0.10 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 425 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 532859 MiB available memory on the node where the printing process lives ------------------ ethr = 1.89E-03, avg # of iterations = 2.1 negative rho (up, down): 5.923E-02 0.000E+00 Adding external electric field Computed dipole along edir(3) : Elec. dipole 0.0122 Ry au, 0.0310 Debye Ion. dipole 0.5178 Ry au, 1.3160 Debye Dipole 156.9879 Ry au, 399.0235 Debye Dipole field 0.5056 Ry au, Potential amp. -72.6125 Ry Total length 71.8096 bohr total cpu time spent up to now is 6143.7 secs total energy = -6370.78626572 Ry estimated scf accuracy < 0.94158608 Ry iteration # 21 ecut= 70.00 Ry beta= 0.10 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 425 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 532858 MiB available memory on the node where the printing process lives ------------------ ethr = 1.07E-03, avg # of iterations = 4.7 negative rho (up, down): 2.231E-02 0.000E+00 Adding external electric field Computed dipole along edir(3) : Elec. dipole 0.0014 Ry au, 0.0036 Debye Ion. dipole 0.5178 Ry au, 1.3160 Debye Dipole 160.3300 Ry au, 407.5182 Debye Dipole field 0.5164 Ry au, Potential amp. -74.1583 Ry Total length 71.8096 bohr total cpu time spent up to now is 6280.8 secs total energy = -6372.40051691 Ry estimated scf accuracy < 0.88392526 Ry iteration # 22 ecut= 70.00 Ry beta= 0.10 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 425 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 532855 MiB available memory on the node where the printing process lives ------------------ ethr = 1.00E-03, avg # of iterations = 2.8 negative rho (up, down): 4.426E-02 0.000E+00 Adding external electric field Computed dipole along edir(3) : Elec. dipole 0.0050 Ry au, 0.0128 Debye Ion. dipole 0.5178 Ry au, 1.3160 Debye Dipole 159.2062 Ry au, 404.6617 Debye Dipole field 0.5127 Ry au, Potential amp. -73.6385 Ry Total length 71.8096 bohr total cpu time spent up to now is 6353.2 secs total energy = -6377.58684764 Ry estimated scf accuracy < 0.25683392 Ry iteration # 23 ecut= 70.00 Ry beta= 0.10 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 425 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 532856 MiB available memory on the node where the printing process lives ------------------ c_bands: 1 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 2.92E-04, avg # of iterations = 59.2 negative rho (up, down): 7.912E-02 0.000E+00 Adding external electric field Computed dipole along edir(3) : Elec. dipole 0.0050 Ry au, 0.0128 Debye Ion. dipole 0.5178 Ry au, 1.3160 Debye Dipole 159.2100 Ry au, 404.6715 Debye Dipole field 0.5127 Ry au, Potential amp. -73.6402 Ry Total length 71.8096 bohr total cpu time spent up to now is 6754.9 secs total energy = -6385.84973979 Ry estimated scf accuracy < 0.20175158 Ry iteration # 24 ecut= 70.00 Ry beta= 0.10 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 425 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 532855 MiB available memory on the node where the printing process lives ------------------ ethr = 2.29E-04, avg # of iterations = 8.0 negative rho (up, down): 1.478E-01 0.000E+00 Adding external electric field Computed dipole along edir(3) : Elec. dipole 0.0036 Ry au, 0.0092 Debye Ion. dipole 0.5178 Ry au, 1.3160 Debye Dipole 159.6461 Ry au, 405.7800 Debye Dipole field 0.5142 Ry au, Potential amp. -73.8420 Ry Total length 71.8096 bohr total cpu time spent up to now is 6894.5 secs total energy = -6385.11418151 Ry estimated scf accuracy < 0.19060297 Ry iteration # 25 ecut= 70.00 Ry beta= 0.10 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 425 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 532854 MiB available memory on the node where the printing process lives ------------------ ethr = 2.17E-04, avg # of iterations = 2.1 negative rho (up, down): 6.869E-03 0.000E+00 Adding external electric field Computed dipole along edir(3) : Elec. dipole 0.0039 Ry au, 0.0098 Debye Ion. dipole 0.5178 Ry au, 1.3160 Debye Dipole 159.5728 Ry au, 405.5935 Debye Dipole field 0.5139 Ry au, Potential amp. -73.8080 Ry Total length 71.8096 bohr total cpu time spent up to now is 6951.8 secs total energy = -6379.54171569 Ry estimated scf accuracy < 0.16349959 Ry iteration # 26 ecut= 70.00 Ry beta= 0.10 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 425 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 532854 MiB available memory on the node where the printing process lives ------------------ ethr = 1.86E-04, avg # of iterations = 5.6 negative rho (up, down): 2.950E-03 0.000E+00 Adding external electric field Computed dipole along edir(3) : Elec. dipole 0.0044 Ry au, 0.0111 Debye Ion. dipole 0.5178 Ry au, 1.3160 Debye Dipole 159.4111 Ry au, 405.1826 Debye Dipole field 0.5134 Ry au, Potential amp. -73.7333 Ry Total length 71.8096 bohr total cpu time spent up to now is 7043.4 secs total energy = -6387.49856522 Ry estimated scf accuracy < 0.09340948 Ry iteration # 27 ecut= 70.00 Ry beta= 0.10 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 425 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 532854 MiB available memory on the node where the printing process lives ------------------ ethr = 1.06E-04, avg # of iterations = 18.8 negative rho (up, down): 2.627E-03 0.000E+00 Adding external electric field Computed dipole along edir(3) : Elec. dipole 0.0043 Ry au, 0.0110 Debye Ion. dipole 0.5178 Ry au, 1.3160 Debye Dipole 159.4217 Ry au, 405.2095 Debye Dipole field 0.5134 Ry au, Potential amp. -73.7382 Ry Total length 71.8096 bohr total cpu time spent up to now is 7264.2 secs total energy = -6375.06548046 Ry estimated scf accuracy < 0.05286643 Ry iteration # 28 ecut= 70.00 Ry beta= 0.10 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 426 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 532853 MiB available memory on the node where the printing process lives ------------------ c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged ethr = 6.01E-05, avg # of iterations = 21.5 Adding external electric field Computed dipole along edir(3) : Elec. dipole 0.0038 Ry au, 0.0097 Debye Ion. dipole 0.5178 Ry au, 1.3160 Debye Dipole 159.5914 Ry au, 405.6409 Debye Dipole field 0.5140 Ry au, Potential amp. -73.8167 Ry Total length 71.8096 bohr total cpu time spent up to now is 7549.0 secs total energy = -6374.48932739 Ry estimated scf accuracy < 0.05172398 Ry iteration # 29 ecut= 70.00 Ry beta= 0.10 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 426 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 532852 MiB available memory on the node where the printing process lives ------------------ ethr = 5.88E-05, avg # of iterations = 5.0 negative rho (up, down): 1.459E-03 0.000E+00 Adding external electric field Computed dipole along edir(3) : Elec. dipole 0.0040 Ry au, 0.0101 Debye Ion. dipole 0.5178 Ry au, 1.3160 Debye Dipole 159.5383 Ry au, 405.5058 Debye Dipole field 0.5138 Ry au, Potential amp. -73.7921 Ry Total length 71.8096 bohr total cpu time spent up to now is 7635.9 secs total energy = -6367.44063612 Ry estimated scf accuracy < 0.04292489 Ry iteration # 30 ecut= 70.00 Ry beta= 0.10 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 426 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 532851 MiB available memory on the node where the printing process lives ------------------ ethr = 4.88E-05, avg # of iterations = 4.1 negative rho (up, down): 1.242E-03 0.000E+00 Adding external electric field Computed dipole along edir(3) : Elec. dipole 0.0041 Ry au, 0.0103 Debye Ion. dipole 0.5178 Ry au, 1.3160 Debye Dipole 159.5114 Ry au, 405.4375 Debye Dipole field 0.5137 Ry au, Potential amp. -73.7796 Ry Total length 71.8096 bohr total cpu time spent up to now is 7722.4 secs total energy = -6367.95254103 Ry estimated scf accuracy < 0.04069029 Ry iteration # 31 ecut= 70.00 Ry beta= 0.10 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 426 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 532851 MiB available memory on the node where the printing process lives ------------------ ethr = 4.62E-05, avg # of iterations = 1.5 negative rho (up, down): 4.984E-04 0.000E+00 Adding external electric field Computed dipole along edir(3) : Elec. dipole 0.0043 Ry au, 0.0109 Debye Ion. dipole 0.5178 Ry au, 1.3160 Debye Dipole 159.4331 Ry au, 405.2385 Debye Dipole field 0.5135 Ry au, Potential amp. -73.7434 Ry Total length 71.8096 bohr total cpu time spent up to now is 7769.9 secs total energy = -6367.89458998 Ry estimated scf accuracy < 0.04058242 Ry iteration # 32 ecut= 70.00 Ry beta= 0.10 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 426 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 532851 MiB available memory on the node where the printing process lives ------------------ ethr = 4.61E-05, avg # of iterations = 1.0 negative rho (up, down): 2.726E-05 0.000E+00 Adding external electric field Computed dipole along edir(3) : Elec. dipole 0.0044 Ry au, 0.0111 Debye Ion. dipole 0.5178 Ry au, 1.3160 Debye Dipole 159.4136 Ry au, 405.1890 Debye Dipole field 0.5134 Ry au, Potential amp. -73.7344 Ry Total length 71.8096 bohr total cpu time spent up to now is 7818.2 secs total energy = -6367.58193861 Ry estimated scf accuracy < 0.04043976 Ry iteration # 33 ecut= 70.00 Ry beta= 0.10 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 426 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 532851 MiB available memory on the node where the printing process lives ------------------ ethr = 4.60E-05, avg # of iterations = 1.0 negative rho (up, down): 4.873E-05 0.000E+00 Adding external electric field Computed dipole along edir(3) : Elec. dipole 0.0044 Ry au, 0.0112 Debye Ion. dipole 0.5178 Ry au, 1.3160 Debye Dipole 159.3996 Ry au, 405.1534 Debye Dipole field 0.5134 Ry au, Potential amp. -73.7280 Ry Total length 71.8096 bohr total cpu time spent up to now is 7866.1 secs total energy = -6368.01059924 Ry estimated scf accuracy < 0.03979273 Ry iteration # 34 ecut= 70.00 Ry beta= 0.10 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 426 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 532850 MiB available memory on the node where the printing process lives ------------------ ethr = 4.52E-05, avg # of iterations = 1.0 negative rho (up, down): 7.475E-05 0.000E+00 Adding external electric field Computed dipole along edir(3) : Elec. dipole 0.0045 Ry au, 0.0115 Debye Ion. dipole 0.5178 Ry au, 1.3160 Debye Dipole 159.3675 Ry au, 405.0717 Debye Dipole field 0.5133 Ry au, Potential amp. -73.7131 Ry Total length 71.8096 bohr total cpu time spent up to now is 7914.2 secs total energy = -6367.92779640 Ry estimated scf accuracy < 0.03976367 Ry iteration # 35 ecut= 70.00 Ry beta= 0.10 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 426 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 532849 MiB available memory on the node where the printing process lives ------------------ ethr = 4.52E-05, avg # of iterations = 1.0 negative rho (up, down): 7.533E-05 0.000E+00 Adding external electric field Computed dipole along edir(3) : Elec. dipole 0.0045 Ry au, 0.0115 Debye Ion. dipole 0.5178 Ry au, 1.3160 Debye Dipole 159.3625 Ry au, 405.0592 Debye Dipole field 0.5132 Ry au, Potential amp. -73.7108 Ry Total length 71.8096 bohr total cpu time spent up to now is 7961.9 secs total energy = -6367.81497870 Ry estimated scf accuracy < 0.03974079 Ry iteration # 36 ecut= 70.00 Ry beta= 0.10 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 426 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 532849 MiB available memory on the node where the printing process lives ------------------ ethr = 4.52E-05, avg # of iterations = 1.0 negative rho (up, down): 4.796E-04 0.000E+00 Adding external electric field Computed dipole along edir(3) : Elec. dipole 0.0045 Ry au, 0.0115 Debye Ion. dipole 0.5178 Ry au, 1.3160 Debye Dipole 159.3685 Ry au, 405.0742 Debye Dipole field 0.5133 Ry au, Potential amp. -73.7135 Ry Total length 71.8096 bohr total cpu time spent up to now is 8011.2 secs total energy = -6367.82037318 Ry estimated scf accuracy < 0.03973611 Ry iteration # 37 ecut= 70.00 Ry beta= 0.10 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 426 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 532848 MiB available memory on the node where the printing process lives ------------------ ethr = 4.52E-05, avg # of iterations = 1.0 negative rho (up, down): 9.316E-05 0.000E+00 Adding external electric field Computed dipole along edir(3) : Elec. dipole 0.0047 Ry au, 0.0121 Debye Ion. dipole 0.5178 Ry au, 1.3160 Debye Dipole 159.2975 Ry au, 404.8939 Debye Dipole field 0.5130 Ry au, Potential amp. -73.6807 Ry Total length 71.8096 bohr total cpu time spent up to now is 8058.7 secs total energy = -6368.86841500 Ry estimated scf accuracy < 0.03905417 Ry iteration # 38 ecut= 70.00 Ry beta= 0.10 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 426 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 532848 MiB available memory on the node where the printing process lives ------------------ ethr = 4.44E-05, avg # of iterations = 1.0 negative rho (up, down): 1.952E-05 0.000E+00 Adding external electric field Computed dipole along edir(3) : Elec. dipole 0.0048 Ry au, 0.0122 Debye Ion. dipole 0.5178 Ry au, 1.3160 Debye Dipole 159.2812 Ry au, 404.8525 Debye Dipole field 0.5130 Ry au, Potential amp. -73.6732 Ry Total length 71.8096 bohr total cpu time spent up to now is 8108.2 secs total energy = -6370.19746602 Ry estimated scf accuracy < 0.03874328 Ry iteration # 39 ecut= 70.00 Ry beta= 0.10 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 426 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 532848 MiB available memory on the node where the printing process lives ------------------ ethr = 4.40E-05, avg # of iterations = 1.0 Adding external electric field Computed dipole along edir(3) : Elec. dipole 0.0049 Ry au, 0.0125 Debye Ion. dipole 0.5178 Ry au, 1.3160 Debye Dipole 159.2475 Ry au, 404.7667 Debye Dipole field 0.5129 Ry au, Potential amp. -73.6576 Ry Total length 71.8096 bohr total cpu time spent up to now is 8156.7 secs total energy = -6370.46288449 Ry estimated scf accuracy < 0.03865673 Ry iteration # 40 ecut= 70.00 Ry beta= 0.10 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 426 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 532846 MiB available memory on the node where the printing process lives ------------------ ethr = 4.39E-05, avg # of iterations = 2.5 negative rho (up, down): 5.537E-03 0.000E+00 Adding external electric field Computed dipole along edir(3) : Elec. dipole 0.0046 Ry au, 0.0117 Debye Ion. dipole 0.5178 Ry au, 1.3160 Debye Dipole 159.3435 Ry au, 405.0109 Debye Dipole field 0.5132 Ry au, Potential amp. -73.7020 Ry Total length 71.8096 bohr total cpu time spent up to now is 8220.3 secs total energy = -6370.56739491 Ry estimated scf accuracy < 0.03749032 Ry iteration # 41 ecut= 70.00 Ry beta= 0.10 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 426 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 532846 MiB available memory on the node where the printing process lives ------------------ ethr = 4.26E-05, avg # of iterations = 2.0 negative rho (up, down): 6.841E-03 0.000E+00 Adding external electric field Computed dipole along edir(3) : Elec. dipole 0.0046 Ry au, 0.0117 Debye Ion. dipole 0.5178 Ry au, 1.3160 Debye Dipole 159.3380 Ry au, 404.9969 Debye Dipole field 0.5132 Ry au, Potential amp. -73.6995 Ry Total length 71.8096 bohr total cpu time spent up to now is 8275.8 secs total energy = -6375.92854876 Ry estimated scf accuracy < 0.03218544 Ry iteration # 42 ecut= 70.00 Ry beta= 0.10 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 426 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 532846 MiB available memory on the node where the printing process lives ------------------ ethr = 3.66E-05, avg # of iterations = 2.0 negative rho (up, down): 6.711E-03 0.000E+00 Adding external electric field Computed dipole along edir(3) : Elec. dipole 0.0046 Ry au, 0.0117 Debye Ion. dipole 0.5178 Ry au, 1.3160 Debye Dipole 159.3460 Ry au, 405.0170 Debye Dipole field 0.5132 Ry au, Potential amp. -73.7031 Ry Total length 71.8096 bohr total cpu time spent up to now is 8328.6 secs total energy = -6377.54597110 Ry estimated scf accuracy < 0.03128902 Ry iteration # 43 ecut= 70.00 Ry beta= 0.10 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 426 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 532846 MiB available memory on the node where the printing process lives ------------------ ethr = 3.56E-05, avg # of iterations = 4.0 negative rho (up, down): 8.000E-06 0.000E+00 Adding external electric field Computed dipole along edir(3) : Elec. dipole 0.0016 Ry au, 0.0040 Debye Ion. dipole 0.5178 Ry au, 1.3160 Debye Dipole 160.2868 Ry au, 407.4085 Debye Dipole field 0.5162 Ry au, Potential amp. -74.1383 Ry Total length 71.8096 bohr total cpu time spent up to now is 8386.7 secs total energy = -6379.04406370 Ry estimated scf accuracy < 0.03048668 Ry iteration # 44 ecut= 70.00 Ry beta= 0.10 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 426 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 532846 MiB available memory on the node where the printing process lives ------------------ c_bands: 1 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 3.46E-05, avg # of iterations = 14.7 Adding external electric field Computed dipole along edir(3) : Elec. dipole 0.0010 Ry au, 0.0026 Debye Ion. dipole 0.5178 Ry au, 1.3160 Debye Dipole 160.4471 Ry au, 407.8157 Debye Dipole field 0.5167 Ry au, Potential amp. -74.2124 Ry Total length 71.8096 bohr total cpu time spent up to now is 8514.5 secs total energy = -6380.16589598 Ry estimated scf accuracy < 0.01243898 Ry iteration # 45 ecut= 70.00 Ry beta= 0.10 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 426 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 532846 MiB available memory on the node where the printing process lives ------------------ c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 4 eigenvalues not converged ethr = 1.41E-05, avg # of iterations = 24.2 Adding external electric field Computed dipole along edir(3) : Elec. dipole 0.0008 Ry au, 0.0021 Debye Ion. dipole 0.5178 Ry au, 1.3160 Debye Dipole 160.5185 Ry au, 407.9972 Debye Dipole field 0.5170 Ry au, Potential amp. -74.2455 Ry Total length 71.8096 bohr total cpu time spent up to now is 8748.4 secs total energy = -6380.54905352 Ry estimated scf accuracy < 0.01133194 Ry iteration # 46 ecut= 70.00 Ry beta= 0.10 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 426 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 532845 MiB available memory on the node where the printing process lives ------------------ ethr = 1.29E-05, avg # of iterations = 8.0 negative rho (up, down): 3.175E-05 0.000E+00 Adding external electric field Computed dipole along edir(3) : Elec. dipole 0.0006 Ry au, 0.0016 Debye Ion. dipole 0.5178 Ry au, 1.3160 Debye Dipole 160.5699 Ry au, 408.1281 Debye Dipole field 0.5171 Ry au, Potential amp. -74.2693 Ry Total length 71.8096 bohr total cpu time spent up to now is 8804.6 secs total energy = -6380.83862383 Ry estimated scf accuracy < 0.01073644 Ry iteration # 47 ecut= 70.00 Ry beta= 0.10 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 426 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 532845 MiB available memory on the node where the printing process lives ------------------ ethr = 1.22E-05, avg # of iterations = 8.1 Adding external electric field Computed dipole along edir(3) : Elec. dipole 0.0005 Ry au, 0.0012 Debye Ion. dipole 0.5178 Ry au, 1.3160 Debye Dipole 160.6285 Ry au, 408.2770 Debye Dipole field 0.5173 Ry au, Potential amp. -74.2964 Ry Total length 71.8096 bohr total cpu time spent up to now is 8875.2 secs total energy = -6378.51560551 Ry estimated scf accuracy < 0.00370409 Ry iteration # 48 ecut= 70.00 Ry beta= 0.10 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 426 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 532844 MiB available memory on the node where the printing process lives ------------------ c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 4.21E-06, avg # of iterations = 30.4 Adding external electric field Computed dipole along edir(3) : Elec. dipole 0.0004 Ry au, 0.0010 Debye Ion. dipole 0.5178 Ry au, 1.3160 Debye Dipole 160.6480 Ry au, 408.3264 Debye Dipole field 0.5174 Ry au, Potential amp. -74.3053 Ry Total length 71.8096 bohr total cpu time spent up to now is 9124.3 secs total energy = -6379.07329125 Ry estimated scf accuracy < 0.00321591 Ry iteration # 49 ecut= 70.00 Ry beta= 0.10 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 427 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 532842 MiB available memory on the node where the printing process lives ------------------ c_bands: 4 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 3.65E-06, avg # of iterations = 8.0 Adding external electric field Computed dipole along edir(3) : Elec. dipole 0.0003 Ry au, 0.0007 Debye Ion. dipole 0.5178 Ry au, 1.3160 Debye Dipole 160.6800 Ry au, 408.4077 Debye Dipole field 0.5175 Ry au, Potential amp. -74.3202 Ry Total length 71.8096 bohr total cpu time spent up to now is 9183.7 secs total energy = -6379.18393978 Ry estimated scf accuracy < 0.00307329 Ry iteration # 50 ecut= 70.00 Ry beta= 0.10 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 427 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 532841 MiB available memory on the node where the printing process lives ------------------ c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 3.49E-06, avg # of iterations = 6.8 Adding external electric field Computed dipole along edir(3) : Elec. dipole 0.0005 Ry au, 0.0014 Debye Ion. dipole 0.5178 Ry au, 1.3160 Debye Dipole 160.6028 Ry au, 408.2117 Debye Dipole field 0.5172 Ry au, Potential amp. -74.2845 Ry Total length 71.8096 bohr total cpu time spent up to now is 9245.5 secs total energy = -6379.08322247 Ry estimated scf accuracy < 0.00270416 Ry iteration # 51 ecut= 70.00 Ry beta= 0.10 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 427 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 532841 MiB available memory on the node where the printing process lives ------------------ c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 3.07E-06, avg # of iterations = 4.1 Adding external electric field Computed dipole along edir(3) : Elec. dipole 0.0005 Ry au, 0.0012 Debye Ion. dipole 0.5178 Ry au, 1.3160 Debye Dipole 160.6240 Ry au, 408.2654 Debye Dipole field 0.5173 Ry au, Potential amp. -74.2943 Ry Total length 71.8096 bohr total cpu time spent up to now is 9303.6 secs total energy = -6378.45464917 Ry estimated scf accuracy < 0.00195704 Ry iteration # 52 ecut= 70.00 Ry beta= 0.10 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 427 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 532840 MiB available memory on the node where the printing process lives ------------------ c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 2.22E-06, avg # of iterations = 4.3 Adding external electric field Computed dipole along edir(3) : Elec. dipole 0.0004 Ry au, 0.0011 Debye Ion. dipole 0.5178 Ry au, 1.3160 Debye Dipole 160.6313 Ry au, 408.2840 Debye Dipole field 0.5173 Ry au, Potential amp. -74.2976 Ry Total length 71.8096 bohr total cpu time spent up to now is 9370.3 secs total energy = -6377.99071759 Ry estimated scf accuracy < 0.00186457 Ry iteration # 53 ecut= 70.00 Ry beta= 0.10 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 427 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 532840 MiB available memory on the node where the printing process lives ------------------ c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 2.12E-06, avg # of iterations = 2.7 Adding external electric field Computed dipole along edir(3) : Elec. dipole 0.0005 Ry au, 0.0013 Debye Ion. dipole 0.5178 Ry au, 1.3160 Debye Dipole 160.6084 Ry au, 408.2258 Debye Dipole field 0.5173 Ry au, Potential amp. -74.2870 Ry Total length 71.8096 bohr total cpu time spent up to now is 9427.0 secs total energy = -6377.84759783 Ry estimated scf accuracy < 0.00181972 Ry iteration # 54 ecut= 70.00 Ry beta= 0.10 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 427 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 532840 MiB available memory on the node where the printing process lives ------------------ c_bands: 4 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 2.07E-06, avg # of iterations = 6.7 Adding external electric field Computed dipole along edir(3) : Elec. dipole 0.0007 Ry au, 0.0018 Debye Ion. dipole 0.5178 Ry au, 1.3160 Debye Dipole 160.5454 Ry au, 408.0658 Debye Dipole field 0.5170 Ry au, Potential amp. -74.2579 Ry Total length 71.8096 bohr total cpu time spent up to now is 9491.1 secs total energy = -6378.02534217 Ry estimated scf accuracy < 0.00161351 Ry iteration # 55 ecut= 70.00 Ry beta= 0.10 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 427 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 532840 MiB available memory on the node where the printing process lives ------------------ c_bands: 1 eigenvalues not converged ethr = 1.83E-06, avg # of iterations = 8.1 Adding external electric field Computed dipole along edir(3) : Elec. dipole 0.0007 Ry au, 0.0018 Debye Ion. dipole 0.5178 Ry au, 1.3160 Debye Dipole 160.5531 Ry au, 408.0854 Debye Dipole field 0.5171 Ry au, Potential amp. -74.2615 Ry Total length 71.8096 bohr total cpu time spent up to now is 9566.4 secs total energy = -6378.83275539 Ry estimated scf accuracy < 0.00114077 Ry iteration # 56 ecut= 70.00 Ry beta= 0.10 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 427 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 532839 MiB available memory on the node where the printing process lives ------------------ ethr = 1.30E-06, avg # of iterations = 5.5 Adding external electric field Computed dipole along edir(3) : Elec. dipole 0.0007 Ry au, 0.0018 Debye Ion. dipole 0.5178 Ry au, 1.3160 Debye Dipole 160.5546 Ry au, 408.0891 Debye Dipole field 0.5171 Ry au, Potential amp. -74.2622 Ry Total length 71.8096 bohr total cpu time spent up to now is 9627.4 secs total energy = -6378.56579306 Ry estimated scf accuracy < 0.00107070 Ry iteration # 57 ecut= 70.00 Ry beta= 0.10 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 427 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 532839 MiB available memory on the node where the printing process lives ------------------ ethr = 1.22E-06, avg # of iterations = 2.0 Adding external electric field Computed dipole along edir(3) : Elec. dipole 0.0008 Ry au, 0.0020 Debye Ion. dipole 0.5178 Ry au, 1.3160 Debye Dipole 160.5293 Ry au, 408.0247 Debye Dipole field 0.5170 Ry au, Potential amp. -74.2504 Ry Total length 71.8096 bohr total cpu time spent up to now is 9680.6 secs total energy = -6378.47557216 Ry estimated scf accuracy < 0.00103797 Ry iteration # 58 ecut= 70.00 Ry beta= 0.10 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 427 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 532840 MiB available memory on the node where the printing process lives ------------------ ethr = 1.18E-06, avg # of iterations = 6.0 Adding external electric field Computed dipole along edir(3) : Elec. dipole 0.0008 Ry au, 0.0020 Debye Ion. dipole 0.5178 Ry au, 1.3160 Debye Dipole 160.5319 Ry au, 408.0315 Debye Dipole field 0.5170 Ry au, Potential amp. -74.2517 Ry Total length 71.8096 bohr total cpu time spent up to now is 9750.1 secs total energy = -6379.24259492 Ry estimated scf accuracy < 0.00059883 Ry iteration # 59 ecut= 70.00 Ry beta= 0.10 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 427 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 532840 MiB available memory on the node where the printing process lives ------------------ ethr = 6.80E-07, avg # of iterations = 6.0 Adding external electric field Computed dipole along edir(3) : Elec. dipole 0.0008 Ry au, 0.0019 Debye Ion. dipole 0.5178 Ry au, 1.3160 Debye Dipole 160.5344 Ry au, 408.0378 Debye Dipole field 0.5170 Ry au, Potential amp. -74.2528 Ry Total length 71.8096 bohr total cpu time spent up to now is 9810.4 secs total energy = -6379.50516786 Ry estimated scf accuracy < 0.00044421 Ry iteration # 60 ecut= 70.00 Ry beta= 0.10 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 427 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 532839 MiB available memory on the node where the printing process lives ------------------ ethr = 5.05E-07, avg # of iterations = 2.8 Adding external electric field Computed dipole along edir(3) : Elec. dipole 0.0005 Ry au, 0.0013 Debye Ion. dipole 0.5178 Ry au, 1.3160 Debye Dipole 160.6101 Ry au, 408.2301 Debye Dipole field 0.5173 Ry au, Potential amp. -74.2878 Ry Total length 71.8096 bohr total cpu time spent up to now is 9863.5 secs total energy = -6379.52909436 Ry estimated scf accuracy < 0.00042768 Ry iteration # 61 ecut= 70.00 Ry beta= 0.10 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 427 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 532839 MiB available memory on the node where the printing process lives ------------------ ethr = 4.86E-07, avg # of iterations = 5.0 Adding external electric field Computed dipole along edir(3) : Elec. dipole 0.0004 Ry au, 0.0010 Debye Ion. dipole 0.5178 Ry au, 1.3160 Debye Dipole 160.6515 Ry au, 408.3354 Debye Dipole field 0.5174 Ry au, Potential amp. -74.3070 Ry Total length 71.8096 bohr total cpu time spent up to now is 9919.6 secs total energy = -6380.07295426 Ry estimated scf accuracy < 0.00024466 Ry iteration # 62 ecut= 70.00 Ry beta= 0.10 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 427 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 532838 MiB available memory on the node where the printing process lives ------------------ ethr = 2.78E-07, avg # of iterations = 6.3 Adding external electric field Computed dipole along edir(3) : Elec. dipole 0.0004 Ry au, 0.0010 Debye Ion. dipole 0.5178 Ry au, 1.3160 Debye Dipole 160.6536 Ry au, 408.3407 Debye Dipole field 0.5174 Ry au, Potential amp. -74.3079 Ry Total length 71.8096 bohr total cpu time spent up to now is 9978.2 secs total energy = -6380.04397189 Ry estimated scf accuracy < 0.00016778 Ry iteration # 63 ecut= 70.00 Ry beta= 0.10 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 427 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 532838 MiB available memory on the node where the printing process lives ------------------ ethr = 1.91E-07, avg # of iterations = 6.0 Adding external electric field Computed dipole along edir(3) : Elec. dipole 0.0003 Ry au, 0.0009 Debye Ion. dipole 0.5178 Ry au, 1.3160 Debye Dipole 160.6623 Ry au, 408.3628 Debye Dipole field 0.5174 Ry au, Potential amp. -74.3120 Ry Total length 71.8096 bohr total cpu time spent up to now is 10037.7 secs total energy = -6380.04337897 Ry estimated scf accuracy < 0.00016291 Ry iteration # 64 ecut= 70.00 Ry beta= 0.10 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 427 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 532838 MiB available memory on the node where the printing process lives ------------------ ethr = 1.85E-07, avg # of iterations = 2.0 Adding external electric field Computed dipole along edir(3) : Elec. dipole 0.0003 Ry au, 0.0008 Debye Ion. dipole 0.5178 Ry au, 1.3160 Debye Dipole 160.6755 Ry au, 408.3965 Debye Dipole field 0.5175 Ry au, Potential amp. -74.3181 Ry Total length 71.8096 bohr total cpu time spent up to now is 10091.1 secs total energy = -6380.06900491 Ry estimated scf accuracy < 0.00014443 Ry iteration # 65 ecut= 70.00 Ry beta= 0.10 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 427 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 532838 MiB available memory on the node where the printing process lives ------------------ ethr = 1.64E-07, avg # of iterations = 2.0 Adding external electric field Computed dipole along edir(3) : Elec. dipole 0.0003 Ry au, 0.0008 Debye Ion. dipole 0.5178 Ry au, 1.3160 Debye Dipole 160.6772 Ry au, 408.4007 Debye Dipole field 0.5175 Ry au, Potential amp. -74.3189 Ry Total length 71.8096 bohr total cpu time spent up to now is 10144.9 secs total energy = -6380.11059740 Ry estimated scf accuracy < 0.00013586 Ry iteration # 66 ecut= 70.00 Ry beta= 0.10 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 427 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 532838 MiB available memory on the node where the printing process lives ------------------ ethr = 1.54E-07, avg # of iterations = 2.0 Adding external electric field Computed dipole along edir(3) : Elec. dipole 0.0003 Ry au, 0.0008 Debye Ion. dipole 0.5178 Ry au, 1.3160 Debye Dipole 160.6782 Ry au, 408.4032 Debye Dipole field 0.5175 Ry au, Potential amp. -74.3193 Ry Total length 71.8096 bohr total cpu time spent up to now is 10198.0 secs total energy = -6380.27234099 Ry estimated scf accuracy < 0.00012265 Ry iteration # 67 ecut= 70.00 Ry beta= 0.10 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 427 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 532838 MiB available memory on the node where the printing process lives ------------------ ethr = 1.39E-07, avg # of iterations = 1.2 Adding external electric field Computed dipole along edir(3) : Elec. dipole 0.0002 Ry au, 0.0006 Debye Ion. dipole 0.5178 Ry au, 1.3160 Debye Dipole 160.6997 Ry au, 408.4578 Debye Dipole field 0.5175 Ry au, Potential amp. -74.3293 Ry Total length 71.8096 bohr total cpu time spent up to now is 10248.2 secs total energy = -6380.28456202 Ry estimated scf accuracy < 0.00012052 Ry iteration # 68 ecut= 70.00 Ry beta= 0.10 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 427 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 532838 MiB available memory on the node where the printing process lives ------------------ ethr = 1.37E-07, avg # of iterations = 4.0 Adding external electric field Computed dipole along edir(3) : Elec. dipole 0.0002 Ry au, 0.0004 Debye Ion. dipole 0.5178 Ry au, 1.3160 Debye Dipole 160.7191 Ry au, 408.5071 Debye Dipole field 0.5176 Ry au, Potential amp. -74.3382 Ry Total length 71.8096 bohr total cpu time spent up to now is 10303.2 secs total energy = -6380.25721080 Ry estimated scf accuracy < 0.00010072 Ry iteration # 69 ecut= 70.00 Ry beta= 0.10 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 427 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 532838 MiB available memory on the node where the printing process lives ------------------ ethr = 1.14E-07, avg # of iterations = 4.0 Adding external electric field Computed dipole along edir(3) : Elec. dipole 0.0002 Ry au, 0.0004 Debye Ion. dipole 0.5178 Ry au, 1.3160 Debye Dipole 160.7179 Ry au, 408.5041 Debye Dipole field 0.5176 Ry au, Potential amp. -74.3377 Ry Total length 71.8096 bohr total cpu time spent up to now is 10359.3 secs total energy = -6380.11988567 Ry estimated scf accuracy < 0.00008537 Ry iteration # 70 ecut= 70.00 Ry beta= 0.10 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 427 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 532838 MiB available memory on the node where the printing process lives ------------------ ethr = 9.70E-08, avg # of iterations = 2.8 Adding external electric field Computed dipole along edir(3) : Elec. dipole 0.0002 Ry au, 0.0004 Debye Ion. dipole 0.5178 Ry au, 1.3160 Debye Dipole 160.7178 Ry au, 408.5038 Debye Dipole field 0.5176 Ry au, Potential amp. -74.3376 Ry Total length 71.8096 bohr total cpu time spent up to now is 10412.6 secs total energy = -6380.14917630 Ry estimated scf accuracy < 0.00008090 Ry iteration # 71 ecut= 70.00 Ry beta= 0.10 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 427 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 532837 MiB available memory on the node where the printing process lives ------------------ ethr = 9.19E-08, avg # of iterations = 1.0 Adding external electric field Computed dipole along edir(3) : Elec. dipole 0.0002 Ry au, 0.0004 Debye Ion. dipole 0.5178 Ry au, 1.3160 Debye Dipole 160.7183 Ry au, 408.5053 Debye Dipole field 0.5176 Ry au, Potential amp. -74.3379 Ry Total length 71.8096 bohr total cpu time spent up to now is 10460.1 secs total energy = -6380.14894665 Ry estimated scf accuracy < 0.00007993 Ry iteration # 72 ecut= 70.00 Ry beta= 0.10 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 427 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 532837 MiB available memory on the node where the printing process lives ------------------ ethr = 9.08E-08, avg # of iterations = 4.0 Adding external electric field Computed dipole along edir(3) : Elec. dipole 0.0002 Ry au, 0.0004 Debye Ion. dipole 0.5178 Ry au, 1.3160 Debye Dipole 160.7165 Ry au, 408.5006 Debye Dipole field 0.5176 Ry au, Potential amp. -74.3370 Ry Total length 71.8096 bohr total cpu time spent up to now is 10514.6 secs total energy = -6380.00623545 Ry estimated scf accuracy < 0.00007067 Ry iteration # 73 ecut= 70.00 Ry beta= 0.10 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 427 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 532837 MiB available memory on the node where the printing process lives ------------------ ethr = 8.03E-08, avg # of iterations = 2.0 Adding external electric field Computed dipole along edir(3) : Elec. dipole 0.0002 Ry au, 0.0004 Debye Ion. dipole 0.5178 Ry au, 1.3160 Debye Dipole 160.7159 Ry au, 408.4990 Debye Dipole field 0.5176 Ry au, Potential amp. -74.3368 Ry Total length 71.8096 bohr total cpu time spent up to now is 10568.1 secs total energy = -6379.88854733 Ry estimated scf accuracy < 0.00006757 Ry iteration # 74 ecut= 70.00 Ry beta= 0.10 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 427 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 532837 MiB available memory on the node where the printing process lives ------------------ ethr = 7.68E-08, avg # of iterations = 1.0 Adding external electric field Computed dipole along edir(3) : Elec. dipole 0.0002 Ry au, 0.0005 Debye Ion. dipole 0.5178 Ry au, 1.3160 Debye Dipole 160.7110 Ry au, 408.4867 Debye Dipole field 0.5176 Ry au, Potential amp. -74.3345 Ry Total length 71.8096 bohr total cpu time spent up to now is 10616.3 secs total energy = -6379.87367131 Ry estimated scf accuracy < 0.00006716 Ry iteration # 75 ecut= 70.00 Ry beta= 0.10 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 427 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 532837 MiB available memory on the node where the printing process lives ------------------ ethr = 7.63E-08, avg # of iterations = 1.0 Adding external electric field Computed dipole along edir(3) : Elec. dipole 0.0002 Ry au, 0.0005 Debye Ion. dipole 0.5178 Ry au, 1.3160 Debye Dipole 160.7086 Ry au, 408.4805 Debye Dipole field 0.5176 Ry au, Potential amp. -74.3334 Ry Total length 71.8096 bohr total cpu time spent up to now is 10665.2 secs total energy = -6379.80493083 Ry estimated scf accuracy < 0.00006589 Ry iteration # 76 ecut= 70.00 Ry beta= 0.10 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 427 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 532837 MiB available memory on the node where the printing process lives ------------------ ethr = 7.49E-08, avg # of iterations = 1.0 Adding external electric field Computed dipole along edir(3) : Elec. dipole 0.0002 Ry au, 0.0005 Debye Ion. dipole 0.5178 Ry au, 1.3160 Debye Dipole 160.7085 Ry au, 408.4804 Debye Dipole field 0.5176 Ry au, Potential amp. -74.3334 Ry Total length 71.8096 bohr total cpu time spent up to now is 10714.4 secs total energy = -6379.73408013 Ry estimated scf accuracy < 0.00006350 Ry iteration # 77 ecut= 70.00 Ry beta= 0.10 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 427 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 532835 MiB available memory on the node where the printing process lives ------------------ ethr = 7.22E-08, avg # of iterations = 1.0 Adding external electric field Computed dipole along edir(3) : Elec. dipole 0.0002 Ry au, 0.0005 Debye Ion. dipole 0.5178 Ry au, 1.3160 Debye Dipole 160.7081 Ry au, 408.4792 Debye Dipole field 0.5176 Ry au, Potential amp. -74.3332 Ry Total length 71.8096 bohr total cpu time spent up to now is 10762.6 secs total energy = -6379.73468317 Ry estimated scf accuracy < 0.00006345 Ry iteration # 78 ecut= 70.00 Ry beta= 0.10 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 427 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 532835 MiB available memory on the node where the printing process lives ------------------ ethr = 7.21E-08, avg # of iterations = 1.0 Adding external electric field Computed dipole along edir(3) : Elec. dipole 0.0002 Ry au, 0.0005 Debye Ion. dipole 0.5178 Ry au, 1.3160 Debye Dipole 160.7070 Ry au, 408.4765 Debye Dipole field 0.5176 Ry au, Potential amp. -74.3327 Ry Total length 71.8096 bohr total cpu time spent up to now is 10809.7 secs total energy = -6379.74261964 Ry estimated scf accuracy < 0.00006326 Ry iteration # 79 ecut= 70.00 Ry beta= 0.10 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 427 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 532835 MiB available memory on the node where the printing process lives ------------------ ethr = 7.19E-08, avg # of iterations = 1.0 Adding external electric field Computed dipole along edir(3) : Elec. dipole 0.0002 Ry au, 0.0005 Debye Ion. dipole 0.5178 Ry au, 1.3160 Debye Dipole 160.7070 Ry au, 408.4765 Debye Dipole field 0.5176 Ry au, Potential amp. -74.3327 Ry Total length 71.8096 bohr total cpu time spent up to now is 10857.9 secs total energy = -6379.75245564 Ry estimated scf accuracy < 0.00006305 Ry iteration # 80 ecut= 70.00 Ry beta= 0.10 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 427 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 532834 MiB available memory on the node where the printing process lives ------------------ ethr = 7.17E-08, avg # of iterations = 1.0 Adding external electric field Computed dipole along edir(3) : Elec. dipole 0.0002 Ry au, 0.0005 Debye Ion. dipole 0.5178 Ry au, 1.3160 Debye Dipole 160.7068 Ry au, 408.4761 Debye Dipole field 0.5176 Ry au, Potential amp. -74.3326 Ry Total length 71.8096 bohr total cpu time spent up to now is 10905.3 secs total energy = -6379.75470986 Ry estimated scf accuracy < 0.00006306 Ry iteration # 81 ecut= 70.00 Ry beta= 0.10 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 427 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 532834 MiB available memory on the node where the printing process lives ------------------ ethr = 7.17E-08, avg # of iterations = 1.0 Adding external electric field Computed dipole along edir(3) : Elec. dipole 0.0002 Ry au, 0.0005 Debye Ion. dipole 0.5178 Ry au, 1.3160 Debye Dipole 160.7074 Ry au, 408.4775 Debye Dipole field 0.5176 Ry au, Potential amp. -74.3329 Ry Total length 71.8096 bohr total cpu time spent up to now is 10954.7 secs total energy = -6379.75319459 Ry estimated scf accuracy < 0.00006306 Ry iteration # 82 ecut= 70.00 Ry beta= 0.10 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 427 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 532834 MiB available memory on the node where the printing process lives ------------------ ethr = 7.17E-08, avg # of iterations = 1.0 Adding external electric field Computed dipole along edir(3) : Elec. dipole 0.0002 Ry au, 0.0005 Debye Ion. dipole 0.5178 Ry au, 1.3160 Debye Dipole 160.7094 Ry au, 408.4826 Debye Dipole field 0.5176 Ry au, Potential amp. -74.3338 Ry Total length 71.8096 bohr total cpu time spent up to now is 11003.4 secs total energy = -6379.75129667 Ry estimated scf accuracy < 0.00006304 Ry iteration # 83 ecut= 70.00 Ry beta= 0.10 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 427 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 532834 MiB available memory on the node where the printing process lives ------------------ ethr = 7.16E-08, avg # of iterations = 1.0 Adding external electric field Computed dipole along edir(3) : Elec. dipole 0.0002 Ry au, 0.0005 Debye Ion. dipole 0.5178 Ry au, 1.3160 Debye Dipole 160.7096 Ry au, 408.4830 Debye Dipole field 0.5176 Ry au, Potential amp. -74.3339 Ry Total length 71.8096 bohr total cpu time spent up to now is 11052.5 secs total energy = -6379.74652565 Ry estimated scf accuracy < 0.00006293 Ry iteration # 84 ecut= 70.00 Ry beta= 0.10 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 427 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 532834 MiB available memory on the node where the printing process lives ------------------ ethr = 7.15E-08, avg # of iterations = 1.0 Adding external electric field Computed dipole along edir(3) : Elec. dipole 0.0002 Ry au, 0.0005 Debye Ion. dipole 0.5178 Ry au, 1.3160 Debye Dipole 160.7096 Ry au, 408.4831 Debye Dipole field 0.5176 Ry au, Potential amp. -74.3339 Ry Total length 71.8096 bohr total cpu time spent up to now is 11100.7 secs total energy = -6379.75077740 Ry estimated scf accuracy < 0.00006290 Ry iteration # 85 ecut= 70.00 Ry beta= 0.10 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 427 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 532834 MiB available memory on the node where the printing process lives ------------------ ethr = 7.15E-08, avg # of iterations = 1.0 Adding external electric field Computed dipole along edir(3) : Elec. dipole 0.0002 Ry au, 0.0005 Debye Ion. dipole 0.5178 Ry au, 1.3160 Debye Dipole 160.7097 Ry au, 408.4834 Debye Dipole field 0.5176 Ry au, Potential amp. -74.3339 Ry Total length 71.8096 bohr total cpu time spent up to now is 11149.1 secs total energy = -6379.75106295 Ry estimated scf accuracy < 0.00006290 Ry iteration # 86 ecut= 70.00 Ry beta= 0.10 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 427 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 532834 MiB available memory on the node where the printing process lives ------------------ ethr = 7.15E-08, avg # of iterations = 1.0 Adding external electric field Computed dipole along edir(3) : Elec. dipole 0.0002 Ry au, 0.0005 Debye Ion. dipole 0.5178 Ry au, 1.3160 Debye Dipole 160.7100 Ry au, 408.4841 Debye Dipole field 0.5176 Ry au, Potential amp. -74.3341 Ry Total length 71.8096 bohr total cpu time spent up to now is 11199.2 secs total energy = -6379.75018418 Ry estimated scf accuracy < 0.00006287 Ry iteration # 87 ecut= 70.00 Ry beta= 0.10 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 427 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 532833 MiB available memory on the node where the printing process lives ------------------ ethr = 7.14E-08, avg # of iterations = 1.0 Adding external electric field Computed dipole along edir(3) : Elec. dipole 0.0002 Ry au, 0.0005 Debye Ion. dipole 0.5178 Ry au, 1.3160 Debye Dipole 160.7099 Ry au, 408.4837 Debye Dipole field 0.5176 Ry au, Potential amp. -74.3340 Ry Total length 71.8096 bohr total cpu time spent up to now is 11248.0 secs total energy = -6379.73996716 Ry estimated scf accuracy < 0.00006266 Ry iteration # 88 ecut= 70.00 Ry beta= 0.10 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 427 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 532833 MiB available memory on the node where the printing process lives ------------------ ethr = 7.12E-08, avg # of iterations = 1.0 Adding external electric field Computed dipole along edir(3) : Elec. dipole 0.0002 Ry au, 0.0005 Debye Ion. dipole 0.5178 Ry au, 1.3160 Debye Dipole 160.7093 Ry au, 408.4823 Debye Dipole field 0.5176 Ry au, Potential amp. -74.3337 Ry Total length 71.8096 bohr total cpu time spent up to now is 11296.1 secs total energy = -6379.73618215 Ry estimated scf accuracy < 0.00006262 Ry iteration # 89 ecut= 70.00 Ry beta= 0.10 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 427 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 532833 MiB available memory on the node where the printing process lives ------------------ ethr = 7.12E-08, avg # of iterations = 1.0 Adding external electric field Computed dipole along edir(3) : Elec. dipole 0.0002 Ry au, 0.0005 Debye Ion. dipole 0.5178 Ry au, 1.3160 Debye Dipole 160.7089 Ry au, 408.4813 Debye Dipole field 0.5176 Ry au, Potential amp. -74.3335 Ry Total length 71.8096 bohr total cpu time spent up to now is 11346.1 secs total energy = -6379.72759519 Ry estimated scf accuracy < 0.00006259 Ry iteration # 90 ecut= 70.00 Ry beta= 0.10 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 427 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 532833 MiB available memory on the node where the printing process lives ------------------ ethr = 7.11E-08, avg # of iterations = 1.0 Adding external electric field Computed dipole along edir(3) : Elec. dipole 0.0002 Ry au, 0.0005 Debye Ion. dipole 0.5178 Ry au, 1.3160 Debye Dipole 160.7092 Ry au, 408.4820 Debye Dipole field 0.5176 Ry au, Potential amp. -74.3337 Ry Total length 71.8096 bohr total cpu time spent up to now is 11394.2 secs total energy = -6379.65595319 Ry estimated scf accuracy < 0.00006086 Ry iteration # 91 ecut= 70.00 Ry beta= 0.10 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 427 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 532833 MiB available memory on the node where the printing process lives ------------------ ethr = 6.92E-08, avg # of iterations = 1.0 Adding external electric field Computed dipole along edir(3) : Elec. dipole 0.0002 Ry au, 0.0005 Debye Ion. dipole 0.5178 Ry au, 1.3160 Debye Dipole 160.7095 Ry au, 408.4828 Debye Dipole field 0.5176 Ry au, Potential amp. -74.3338 Ry Total length 71.8096 bohr total cpu time spent up to now is 11442.9 secs total energy = -6379.65872321 Ry estimated scf accuracy < 0.00006037 Ry iteration # 92 ecut= 70.00 Ry beta= 0.10 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 427 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 532834 MiB available memory on the node where the printing process lives ------------------ ethr = 6.86E-08, avg # of iterations = 1.0 Adding external electric field Computed dipole along edir(3) : Elec. dipole 0.0002 Ry au, 0.0004 Debye Ion. dipole 0.5178 Ry au, 1.3160 Debye Dipole 160.7197 Ry au, 408.5086 Debye Dipole field 0.5176 Ry au, Potential amp. -74.3385 Ry Total length 71.8096 bohr total cpu time spent up to now is 11491.9 secs total energy = -6379.66450344 Ry estimated scf accuracy < 0.00005997 Ry iteration # 93 ecut= 70.00 Ry beta= 0.10 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 427 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 532833 MiB available memory on the node where the printing process lives ------------------ ethr = 6.81E-08, avg # of iterations = 2.0 Adding external electric field Computed dipole along edir(3) : Elec. dipole 0.0001 Ry au, 0.0004 Debye Ion. dipole 0.5178 Ry au, 1.3160 Debye Dipole 160.7252 Ry au, 408.5227 Debye Dipole field 0.5176 Ry au, Potential amp. -74.3411 Ry Total length 71.8096 bohr total cpu time spent up to now is 11545.8 secs total energy = -6379.74737079 Ry estimated scf accuracy < 0.00004945 Ry iteration # 94 ecut= 70.00 Ry beta= 0.10 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 427 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 532833 MiB available memory on the node where the printing process lives ------------------ ethr = 5.62E-08, avg # of iterations = 2.0 Adding external electric field Computed dipole along edir(3) : Elec. dipole 0.0001 Ry au, 0.0004 Debye Ion. dipole 0.5178 Ry au, 1.3160 Debye Dipole 160.7253 Ry au, 408.5231 Debye Dipole field 0.5176 Ry au, Potential amp. -74.3411 Ry Total length 71.8096 bohr total cpu time spent up to now is 11598.0 secs total energy = -6379.68686607 Ry estimated scf accuracy < 0.00004431 Ry iteration # 95 ecut= 70.00 Ry beta= 0.10 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 427 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 532833 MiB available memory on the node where the printing process lives ------------------ ethr = 5.03E-08, avg # of iterations = 1.0 Adding external electric field Computed dipole along edir(3) : Elec. dipole 0.0002 Ry au, 0.0004 Debye Ion. dipole 0.5178 Ry au, 1.3160 Debye Dipole 160.7210 Ry au, 408.5119 Debye Dipole field 0.5176 Ry au, Potential amp. -74.3391 Ry Total length 71.8096 bohr total cpu time spent up to now is 11646.7 secs total energy = -6379.68696390 Ry estimated scf accuracy < 0.00004312 Ry iteration # 96 ecut= 70.00 Ry beta= 0.10 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 427 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 532833 MiB available memory on the node where the printing process lives ------------------ ethr = 4.90E-08, avg # of iterations = 1.0 Adding external electric field Computed dipole along edir(3) : Elec. dipole 0.0002 Ry au, 0.0004 Debye Ion. dipole 0.5178 Ry au, 1.3160 Debye Dipole 160.7185 Ry au, 408.5058 Debye Dipole field 0.5176 Ry au, Potential amp. -74.3380 Ry Total length 71.8096 bohr total cpu time spent up to now is 11696.1 secs total energy = -6379.75269894 Ry estimated scf accuracy < 0.00003861 Ry iteration # 97 ecut= 70.00 Ry beta= 0.10 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 427 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 532834 MiB available memory on the node where the printing process lives ------------------ ethr = 4.39E-08, avg # of iterations = 2.0 Adding external electric field Computed dipole along edir(3) : Elec. dipole 0.0002 Ry au, 0.0004 Debye Ion. dipole 0.5178 Ry au, 1.3160 Debye Dipole 160.7213 Ry au, 408.5128 Debye Dipole field 0.5176 Ry au, Potential amp. -74.3393 Ry Total length 71.8096 bohr total cpu time spent up to now is 11750.0 secs total energy = -6379.89580114 Ry estimated scf accuracy < 0.00002845 Ry iteration # 98 ecut= 70.00 Ry beta= 0.10 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 427 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 532833 MiB available memory on the node where the printing process lives ------------------ ethr = 3.23E-08, avg # of iterations = 1.0 Adding external electric field Computed dipole along edir(3) : Elec. dipole 0.0002 Ry au, 0.0004 Debye Ion. dipole 0.5178 Ry au, 1.3160 Debye Dipole 160.7222 Ry au, 408.5150 Debye Dipole field 0.5176 Ry au, Potential amp. -74.3397 Ry Total length 71.8096 bohr total cpu time spent up to now is 11798.9 secs total energy = -6379.90993084 Ry estimated scf accuracy < 0.00002584 Ry iteration # 99 ecut= 70.00 Ry beta= 0.10 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 427 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 532833 MiB available memory on the node where the printing process lives ------------------ ethr = 2.94E-08, avg # of iterations = 1.0 Adding external electric field Computed dipole along edir(3) : Elec. dipole 0.0001 Ry au, 0.0004 Debye Ion. dipole 0.5178 Ry au, 1.3160 Debye Dipole 160.7251 Ry au, 408.5224 Debye Dipole field 0.5176 Ry au, Potential amp. -74.3410 Ry Total length 71.8096 bohr total cpu time spent up to now is 11846.9 secs total energy = -6379.91668178 Ry estimated scf accuracy < 0.00002511 Ry iteration #100 ecut= 70.00 Ry beta= 0.10 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 427 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 532833 MiB available memory on the node where the printing process lives ------------------ ethr = 2.85E-08, avg # of iterations = 1.0 Adding external electric field Computed dipole along edir(3) : Elec. dipole 0.0001 Ry au, 0.0001 Debye Ion. dipole 0.5178 Ry au, 1.3160 Debye Dipole 160.7547 Ry au, 408.5978 Debye Dipole field 0.5177 Ry au, Potential amp. -74.3547 Ry Total length 71.8096 bohr total cpu time spent up to now is 11895.5 secs total energy = -6379.94996714 Ry estimated scf accuracy < 0.00002332 Ry End of self-consistent calculation convergence NOT achieved after 100 iterations: stopping Writing config to output data dir ./soc/in2se3.save/ : XML data file, charge density init_run : 18.54s CPU 18.93s WALL ( 1 calls) electrons : 11499.45s CPU 11876.68s WALL ( 1 calls) Called by init_run: wfcinit : 18.21s CPU 18.48s WALL ( 1 calls) wfcinit:atom : 0.02s CPU 0.02s WALL ( 8 calls) wfcinit:wfcr : 18.14s CPU 18.37s WALL ( 8 calls) potinit : 0.10s CPU 0.19s WALL ( 1 calls) hinit0 : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 11046.33s CPU 11404.99s WALL ( 100 calls) sum_band : 428.85s CPU 445.27s WALL ( 100 calls) v_of_rho : 4.73s CPU 5.12s WALL ( 101 calls) v_h : 0.23s CPU 0.24s WALL ( 101 calls) v_xc : 4.22s CPU 4.51s WALL ( 101 calls) mix_rho : 13.99s CPU 14.87s WALL ( 100 calls) energy_dftd3 : 0.02s CPU 0.02s WALL ( 1 calls) Called by c_bands: init_us_2 : 6.70s CPU 7.34s WALL ( 1608 calls) cegterg : 10455.67s CPU 10788.29s WALL ( 923 calls) Called by sum_band: sum_band:wei : 1.02s CPU 1.05s WALL ( 100 calls) sum_band:loo : 424.33s CPU 440.51s WALL ( 100 calls) sum_band:buf : 2.01s CPU 2.69s WALL ( 800 calls) sum_band:ini : 3.18s CPU 3.43s WALL ( 800 calls) Called by *egterg: cdiaghg : 499.01s CPU 513.62s WALL ( 7146 calls) cegterg:over : 1793.82s CPU 1843.44s WALL ( 6224 calls) cegterg:upda : 798.98s CPU 822.47s WALL ( 6224 calls) cegterg:last : 1620.07s CPU 1670.28s WALL ( 3130 calls) cdiaghg:chol : 25.63s CPU 26.28s WALL ( 7146 calls) cdiaghg:inve : 2.34s CPU 2.42s WALL ( 7146 calls) cdiaghg:para : 50.43s CPU 52.08s WALL ( 14292 calls) h_psi : 5444.73s CPU 5629.25s WALL ( 7155 calls) g_psi : 4.33s CPU 4.60s WALL ( 6224 calls) Called by h_psi: h_psi:calbec : 1372.67s CPU 1415.20s WALL ( 7155 calls) vloc_psi : 3058.70s CPU 3162.94s WALL ( 7155 calls) vloc_psi:tg_ : 21.60s CPU 22.26s WALL ( 7155 calls) add_vuspsi : 1005.34s CPU 1042.52s WALL ( 7155 calls) General routines calbec : 1372.63s CPU 1415.17s WALL ( 7155 calls) fft : 6.50s CPU 6.83s WALL ( 2417 calls) ffts : 5.93s CPU 6.19s WALL ( 3278 calls) fftw : 3126.08s CPU 3222.24s WALL ( 598616 calls) interpolate : 1.93s CPU 2.00s WALL ( 404 calls) davcio : 0.01s CPU 0.05s WALL ( 34 calls) Parallel routines fft_scatt_xy : 179.87s CPU 188.90s WALL ( 604311 calls) fft_scatt_yz : 1012.38s CPU 1028.22s WALL ( 604311 calls) fft_scatt_tg : 909.46s CPU 918.53s WALL ( 598616 calls) PWSCF : 3h11m CPU 3h18m WALL This run was terminated on: 7:13:44 2Dec2025 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=