Program PWSCF v.7.1 starts on 29Mar2025 at 9:31:45 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 & OpenMP), running on 32 processor cores Number of MPI processes: 32 Threads/MPI process: 1 MPI processes distributed on 1 nodes 133554 MiB available memory on the printing compute node when the environment starts Reading input from OPT.in 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 file Cs.pbe-spn-kjpaw_psl.1.0.0.UPF: wavefunction(s) 5S 6S renormalized file Cl.pbe-nl-kjpaw_psl.1.0.0.UPF: wavefunction(s) 3S renormalized IMPORTANT: XC functional enforced from input : Exchange-correlation= VDW-DF2-B86R ( 1 4 26 0 2 0 0) Any further DFT definition will be discarded Please, verify this is what you really want K-points division: npool = 2 R & G space division: proc/nbgrp/npool/nimage = 16 Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 241 96 27 11309 2862 443 Max 242 97 28 11314 2865 448 Sum 3869 1549 437 180995 45817 7123 Using Slab Decomposition Title: CsCl_pm3m bravais-lattice index = 1 lattice parameter (alat) = 7.7913 a.u. unit-cell volume = 472.9733 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 16.00 number of Kohn-Sham states= 8 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 800.0000 Ry scf convergence threshold = 1.0E-06 mixing beta = 0.7000 number of iterations used = 8 plain mixing energy convergence thresh.= 1.0E-04 force convergence thresh. = 1.0E-03 press convergence thresh. = 5.0E-01 Exchange-correlation= VDW-DF2-B86R ( 1 4 26 0 2 0 0) nstep = 50 celldm(1)= 7.791341 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) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.000000 0.000000 ) b(2) = ( 0.000000 1.000000 0.000000 ) b(3) = ( 0.000000 0.000000 1.000000 ) PseudoPot. # 1 for Cs read from file: /a/home/cc/tree/taucc/chemist/nuritman/pseudo/Cs.pbe-spn-kjpaw_psl.1.0.0.UPF MD5 check sum: b82c75cc2e1f4ff73b6412cffeb9c584 Pseudo is Projector augmented-wave + core cor, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.6.4.1 Shape of augmentation charge: PSQ Using radial grid of 1251 points, 9 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 2 l(7) = 2 l(8) = 3 l(9) = 3 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Cl read from file: /a/home/cc/tree/taucc/chemist/nuritman/pseudo/Cl.pbe-nl-kjpaw_psl.1.0.0.UPF MD5 check sum: daecd58dfbed9f74c5ea20c0112c952a Pseudo is Projector augmented-wave + core cor, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.6.3 Shape of augmentation charge: PSQ Using radial grid of 1157 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Cs 9.00 133.00000 Cs( 1.00) Cl 7.00 35.00000 Cl( 1.00) 48 Sym. Ops., with inversion, 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 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cart. axis [1,0,1] cryst. s( 9) = ( 0 0 1 ) ( 0 -1 0 ) ( 1 0 0 ) cart. s( 9) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 10 180 deg rotation - cart. axis [-1,0,1] cryst. s(10) = ( 0 0 -1 ) ( 0 -1 0 ) ( -1 0 0 ) cart. s(10) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 11 90 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 0 0 -1 ) ( 0 1 0 ) ( 1 0 0 ) cart. s(11) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 12 90 deg rotation - cart. axis [0,-1,0] cryst. s(12) = ( 0 0 1 ) ( 0 1 0 ) ( -1 0 0 ) cart. s(12) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 13 180 deg rotation - cart. axis [0,1,1] cryst. s(13) = ( -1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 14 180 deg rotation - cart. axis [0,1,-1] cryst. s(14) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s(14) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 15 90 deg rotation - cart. axis [-1,0,0] cryst. s(15) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s(15) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 16 90 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( 1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s(16) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 17 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(17) = ( 0 0 1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s(17) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 18 120 deg rotation - cart. axis [-1,1,1] cryst. s(18) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s(18) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 19 120 deg rotation - cart. axis [1,1,-1] cryst. s(19) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s(19) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 20 120 deg rotation - cart. axis [1,-1,1] cryst. s(20) = ( 0 0 1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s(20) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 21 120 deg rotation - cart. axis [1,1,1] cryst. s(21) = ( 0 1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s(21) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 22 120 deg rotation - cart. axis [-1,1,-1] cryst. s(22) = ( 0 -1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(22) = ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 23 120 deg rotation - cart. axis [1,-1,-1] cryst. s(23) = ( 0 -1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(23) = ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 24 120 deg rotation - cart. axis [-1,-1,1] cryst. s(24) = ( 0 1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(24) = ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 25 inversion cryst. s(25) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(25) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 26 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(26) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(26) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 27 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(27) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(27) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 28 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(28) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(28) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 29 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(29) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(29) = ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 30 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(30) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(30) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 31 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(31) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(31) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 32 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(32) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(32) = ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 33 inv. 180 deg rotation - cart. axis [1,0,1] cryst. s(33) = ( 0 0 -1 ) ( 0 1 0 ) ( -1 0 0 ) cart. s(33) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 34 inv. 180 deg rotation - cart. axis [-1,0,1] cryst. s(34) = ( 0 0 1 ) ( 0 1 0 ) ( 1 0 0 ) cart. s(34) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 35 inv. 90 deg rotation - cart. axis [0,1,0] cryst. s(35) = ( 0 0 1 ) ( 0 -1 0 ) ( -1 0 0 ) cart. s(35) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 36 inv. 90 deg rotation - cart. axis [0,-1,0] cryst. s(36) = ( 0 0 -1 ) ( 0 -1 0 ) ( 1 0 0 ) cart. s(36) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 37 inv. 180 deg rotation - cart. axis [0,1,1] cryst. s(37) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s(37) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 38 inv. 180 deg rotation - cart. axis [0,1,-1] cryst. s(38) = ( 1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(38) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 39 inv. 90 deg rotation - cart. axis [-1,0,0] cryst. s(39) = ( -1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s(39) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 40 inv. 90 deg rotation - cart. axis [1,0,0] cryst. s(40) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s(40) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 41 inv. 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(41) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s(41) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 42 inv. 120 deg rotation - cart. axis [-1,1,1] cryst. s(42) = ( 0 0 1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s(42) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 43 inv. 120 deg rotation - cart. axis [1,1,-1] cryst. s(43) = ( 0 0 1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s(43) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 44 inv. 120 deg rotation - cart. axis [1,-1,1] cryst. s(44) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s(44) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 45 inv. 120 deg rotation - cart. axis [1,1,1] cryst. s(45) = ( 0 -1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(45) = ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 46 inv. 120 deg rotation - cart. axis [-1,1,-1] cryst. s(46) = ( 0 1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(46) = ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 47 inv. 120 deg rotation - cart. axis [1,-1,-1] cryst. s(47) = ( 0 1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(47) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 48 inv. 120 deg rotation - cart. axis [-1,-1,1] cryst. s(48) = ( 0 -1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s(48) = ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) point group O_h (m-3m) there are 10 classes the character table: E 8C3 3C2 6C4 6C2' i 8S6 3s_h 6S4 6s_d A_1g 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 A_2g 1.00 1.00 1.00 -1.00 -1.00 1.00 1.00 1.00 -1.00 -1.00 E_g 2.00 -1.00 2.00 0.00 0.00 2.00 -1.00 2.00 0.00 0.00 T_1g 3.00 0.00 -1.00 1.00 -1.00 3.00 0.00 -1.00 1.00 -1.00 T_2g 3.00 0.00 -1.00 -1.00 1.00 3.00 0.00 -1.00 -1.00 1.00 A_1u 1.00 1.00 1.00 1.00 1.00 -1.00 -1.00 -1.00 -1.00 -1.00 A_2u 1.00 1.00 1.00 -1.00 -1.00 -1.00 -1.00 -1.00 1.00 1.00 E_u 2.00 -1.00 2.00 0.00 0.00 -2.00 1.00 -2.00 0.00 0.00 T_1u 3.00 0.00 -1.00 1.00 -1.00 -3.00 0.00 1.00 -1.00 1.00 T_2u 3.00 0.00 -1.00 -1.00 1.00 -3.00 0.00 1.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity 8C3 17 19 20 18 24 21 22 23 120 deg rotation - cart. axis [-1,-1,-1] 3C2 2 4 3 180 deg rotation - cart. axis [0,0,1] 6C4 7 8 15 16 12 11 90 deg rotation - cart. axis [0,0,-1] 6C2' 5 6 14 13 10 9 180 deg rotation - cart. axis [1,1,0] i 25 inversion 8S6 41 43 44 42 48 45 46 47 inv. 120 deg rotation - cart. axis [-1,-1,-1] 3s_h 26 28 27 inv. 180 deg rotation - cart. axis [0,0,1] 6S4 31 32 39 40 36 35 inv. 90 deg rotation - cart. axis [0,0,-1] 6s_d 29 30 38 37 34 33 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes site n. atom positions (alat units) 1 Cs tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Cl tau( 2) = ( 0.5000000 0.5000000 0.5000000 ) Crystallographic axes site n. atom positions (cryst. coord.) 1 Cs tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Cl tau( 2) = ( 0.5000000 0.5000000 0.5000000 ) number of k points= 35 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039062 k( 2) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0234375 k( 3) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0234375 k( 4) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0234375 k( 5) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0117188 k( 6) = ( 0.0000000 0.1250000 0.1250000), wk = 0.0468750 k( 7) = ( 0.0000000 0.1250000 0.2500000), wk = 0.0937500 k( 8) = ( 0.0000000 0.1250000 0.3750000), wk = 0.0937500 k( 9) = ( 0.0000000 0.1250000 -0.5000000), wk = 0.0468750 k( 10) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0468750 k( 11) = ( 0.0000000 0.2500000 0.3750000), wk = 0.0937500 k( 12) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0468750 k( 13) = ( 0.0000000 0.3750000 0.3750000), wk = 0.0468750 k( 14) = ( 0.0000000 0.3750000 -0.5000000), wk = 0.0468750 k( 15) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0117188 k( 16) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0312500 k( 17) = ( 0.1250000 0.1250000 0.2500000), wk = 0.0937500 k( 18) = ( 0.1250000 0.1250000 0.3750000), wk = 0.0937500 k( 19) = ( 0.1250000 0.1250000 -0.5000000), wk = 0.0468750 k( 20) = ( 0.1250000 0.2500000 0.2500000), wk = 0.0937500 k( 21) = ( 0.1250000 0.2500000 0.3750000), wk = 0.1875000 k( 22) = ( 0.1250000 0.2500000 -0.5000000), wk = 0.0937500 k( 23) = ( 0.1250000 0.3750000 0.3750000), wk = 0.0937500 k( 24) = ( 0.1250000 0.3750000 -0.5000000), wk = 0.0937500 k( 25) = ( 0.1250000 -0.5000000 -0.5000000), wk = 0.0234375 k( 26) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0312500 k( 27) = ( 0.2500000 0.2500000 0.3750000), wk = 0.0937500 k( 28) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0468750 k( 29) = ( 0.2500000 0.3750000 0.3750000), wk = 0.0937500 k( 30) = ( 0.2500000 0.3750000 -0.5000000), wk = 0.0937500 k( 31) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0234375 k( 32) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0312500 k( 33) = ( 0.3750000 0.3750000 -0.5000000), wk = 0.0468750 k( 34) = ( 0.3750000 -0.5000000 -0.5000000), wk = 0.0234375 k( 35) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0039062 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039062 k( 2) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0234375 k( 3) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0234375 k( 4) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0234375 k( 5) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0117188 k( 6) = ( 0.0000000 0.1250000 0.1250000), wk = 0.0468750 k( 7) = ( 0.0000000 0.1250000 0.2500000), wk = 0.0937500 k( 8) = ( 0.0000000 0.1250000 0.3750000), wk = 0.0937500 k( 9) = ( 0.0000000 0.1250000 -0.5000000), wk = 0.0468750 k( 10) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0468750 k( 11) = ( 0.0000000 0.2500000 0.3750000), wk = 0.0937500 k( 12) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0468750 k( 13) = ( 0.0000000 0.3750000 0.3750000), wk = 0.0468750 k( 14) = ( 0.0000000 0.3750000 -0.5000000), wk = 0.0468750 k( 15) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0117188 k( 16) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0312500 k( 17) = ( 0.1250000 0.1250000 0.2500000), wk = 0.0937500 k( 18) = ( 0.1250000 0.1250000 0.3750000), wk = 0.0937500 k( 19) = ( 0.1250000 0.1250000 -0.5000000), wk = 0.0468750 k( 20) = ( 0.1250000 0.2500000 0.2500000), wk = 0.0937500 k( 21) = ( 0.1250000 0.2500000 0.3750000), wk = 0.1875000 k( 22) = ( 0.1250000 0.2500000 -0.5000000), wk = 0.0937500 k( 23) = ( 0.1250000 0.3750000 0.3750000), wk = 0.0937500 k( 24) = ( 0.1250000 0.3750000 -0.5000000), wk = 0.0937500 k( 25) = ( 0.1250000 -0.5000000 -0.5000000), wk = 0.0234375 k( 26) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0312500 k( 27) = ( 0.2500000 0.2500000 0.3750000), wk = 0.0937500 k( 28) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0468750 k( 29) = ( 0.2500000 0.3750000 0.3750000), wk = 0.0937500 k( 30) = ( 0.2500000 0.3750000 -0.5000000), wk = 0.0937500 k( 31) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0234375 k( 32) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0312500 k( 33) = ( 0.3750000 0.3750000 -0.5000000), wk = 0.0468750 k( 34) = ( 0.3750000 -0.5000000 -0.5000000), wk = 0.0234375 k( 35) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0039062 Dense grid: 180995 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 45817 G-vectors FFT dimensions: ( 45, 45, 45) Dynamical RAM for wfc: 0.04 MB Dynamical RAM for wfc (w. buffer): 0.83 MB Dynamical RAM for str. fact: 0.35 MB Dynamical RAM for local pot: 0.00 MB Dynamical RAM for nlocal pot: 0.22 MB Dynamical RAM for qrad: 27.22 MB Dynamical RAM for rho,v,vnew: 1.11 MB Dynamical RAM for rhoin: 0.37 MB Dynamical RAM for rho*nmix: 2.76 MB Dynamical RAM for G-vectors: 0.67 MB Dynamical RAM for h,s,v(r/c): 0.01 MB Dynamical RAM for : 0.01 MB Dynamical RAM for psi: 0.09 MB Dynamical RAM for hpsi: 0.09 MB Dynamical RAM for spsi: 0.09 MB Dynamical RAM for wfcinit/wfcrot: 0.10 MB Dynamical RAM for addusdens: 50.91 MB Dynamical RAM for addusforce: 50.92 MB Dynamical RAM for addusstress: 53.11 MB Estimated static dynamical RAM per process > 32.28 MB Estimated max dynamical RAM per process > 88.15 MB Estimated total dynamical RAM > 2.71 GB Initial potential from superposition of free atoms starting charge 15.9604, renormalised to 16.0000 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% % % % You are using vdW-DF, which was implemented by the Thonhauser group. % % Please cite the following two papers that made this development % % possible and the two reviews that describe the various versions: % % % % T. Thonhauser et al., PRL 115, 136402 (2015). % % T. Thonhauser et al., PRB 76, 125112 (2007). % % K. Berland et al., Rep. Prog. Phys. 78, 066501 (2015). % % D.C. Langreth et al., J. Phys.: Condens. Matter 21, 084203 (2009). % % % % If you are calculating stress with vdW-DF, please also cite: % % % % R. Sabatini et al., J. Phys.: Condens. Matter 24, 424209 (2012). % % % %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% % % % vdW-DF NEWS: % % % % * vdW-DF3 is now available. DOI: 10.1021/acs.jctc.0c00471 % % use with input_dft = 'vdW-DF3-opt1' or 'vdW-DF3-opt2' % % % % * Unscreened and range-separated vdW-DF hybrid functionals % % DOI: 10.1063/1.4986522 and 10.1088/1361-648X/ac2ad2 % % use with input_dft = 'vdW-DF-cx0' (etc) and 'vdW-DF-ahcx' % % % %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Carrying out vdW-DF run using the following parameters: Nqs = 20 Npoints = 1024 r_max = 100.000 q_mesh = 0.00001000 0.04494208 0.09755937 0.15916263 0.23128650 0.31572767 0.41458969 0.53033537 0.66584808 0.82450364 1.01025438 1.22772762 1.48234092 1.78043706 2.12944203 2.53805004 3.01644009 3.57652955 4.23227104 5.00000000 ----------------------------------------------- Non-local corr. energy = 0.29811157 Ry ----------------------------------------------- Starting wfcs are 9 randomized atomic wfcs Checking if some PAW data can be deallocated... PAW data deallocated on 16 nodes for type: 1 PAW data deallocated on 16 nodes for type: 2 total cpu time spent up to now is 7.2 secs Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 119 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 131673 MiB available memory on the node where the printing process lives ------------------ ethr = 1.00E-02, avg # of iterations = 1.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 123 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 131653 MiB available memory on the node where the printing process lives ------------------ ethr = 7.74E-04, avg # of iterations = 2.7 ----------------------------------------------- Non-local corr. energy = 0.31089161 Ry ----------------------------------------------- total cpu time spent up to now is 8.3 secs total energy = -492.47845980 Ry estimated scf accuracy < 0.10303065 Ry iteration # 2 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 123 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 131660 MiB available memory on the node where the printing process lives ------------------ ethr = 6.44E-04, avg # of iterations = 4.7 ----------------------------------------------- Non-local corr. energy = 0.30717453 Ry ----------------------------------------------- total cpu time spent up to now is 9.1 secs total energy = -492.53319920 Ry estimated scf accuracy < 0.05566073 Ry iteration # 3 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 124 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 131658 MiB available memory on the node where the printing process lives ------------------ ethr = 3.48E-04, avg # of iterations = 2.1 ----------------------------------------------- Non-local corr. energy = 0.30592986 Ry ----------------------------------------------- total cpu time spent up to now is 9.8 secs total energy = -492.53554304 Ry estimated scf accuracy < 0.00634002 Ry iteration # 4 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 124 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 131661 MiB available memory on the node where the printing process lives ------------------ ethr = 3.96E-05, avg # of iterations = 5.6 ----------------------------------------------- Non-local corr. energy = 0.30762314 Ry ----------------------------------------------- total cpu time spent up to now is 10.6 secs total energy = -492.54106032 Ry estimated scf accuracy < 0.00594650 Ry iteration # 5 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 124 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 131658 MiB available memory on the node where the printing process lives ------------------ ethr = 3.72E-05, avg # of iterations = 2.3 ----------------------------------------------- Non-local corr. energy = 0.30846281 Ry ----------------------------------------------- total cpu time spent up to now is 11.3 secs total energy = -492.54190833 Ry estimated scf accuracy < 0.00024123 Ry iteration # 6 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 124 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 131657 MiB available memory on the node where the printing process lives ------------------ ethr = 1.51E-06, avg # of iterations = 8.7 ----------------------------------------------- Non-local corr. energy = 0.30820918 Ry ----------------------------------------------- total cpu time spent up to now is 12.3 secs total energy = -492.54258841 Ry estimated scf accuracy < 0.00094498 Ry iteration # 7 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 124 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 131653 MiB available memory on the node where the printing process lives ------------------ ethr = 1.51E-06, avg # of iterations = 2.0 ----------------------------------------------- Non-local corr. energy = 0.30777308 Ry ----------------------------------------------- total cpu time spent up to now is 13.1 secs total energy = -492.54237562 Ry estimated scf accuracy < 0.00042756 Ry iteration # 8 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 125 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 131651 MiB available memory on the node where the printing process lives ------------------ ethr = 1.51E-06, avg # of iterations = 4.3 ----------------------------------------------- Non-local corr. energy = 0.30736431 Ry ----------------------------------------------- total cpu time spent up to now is 13.8 secs total energy = -492.54259925 Ry estimated scf accuracy < 0.00000379 Ry iteration # 9 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 125 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 131651 MiB available memory on the node where the printing process lives ------------------ ethr = 2.37E-08, avg # of iterations = 13.6 ----------------------------------------------- Non-local corr. energy = 0.30783676 Ry ----------------------------------------------- total cpu time spent up to now is 15.1 secs total energy = -492.54240317 Ry estimated scf accuracy < 0.00052249 Ry iteration # 10 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 125 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 131649 MiB available memory on the node where the printing process lives ------------------ ethr = 2.37E-08, avg # of iterations = 9.1 ----------------------------------------------- Non-local corr. energy = 0.30772961 Ry ----------------------------------------------- total cpu time spent up to now is 16.0 secs total energy = -492.54252865 Ry estimated scf accuracy < 0.00000198 Ry iteration # 11 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 125 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 131650 MiB available memory on the node where the printing process lives ------------------ ethr = 1.24E-08, avg # of iterations = 6.3 ----------------------------------------------- Non-local corr. energy = 0.30779374 Ry ----------------------------------------------- total cpu time spent up to now is 16.9 secs total energy = -492.54252319 Ry estimated scf accuracy < 0.00002557 Ry iteration # 12 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 125 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 131652 MiB available memory on the node where the printing process lives ------------------ ethr = 1.24E-08, avg # of iterations = 5.3 ----------------------------------------------- Non-local corr. energy = 0.30780534 Ry ----------------------------------------------- total cpu time spent up to now is 17.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5743 PWs) bands (ev): -16.4636 -9.2357 -2.9220 -2.9220 -2.9220 2.9167 2.9167 2.9167 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000 0.0000 0.1250 ( 5682 PWs) bands (ev): -16.4517 -9.2414 -3.0115 -2.9016 -2.9016 2.7027 2.8837 2.8837 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000 0.0000 0.2500 ( 5694 PWs) bands (ev): -16.4227 -9.2567 -3.2111 -2.8513 -2.8513 2.2568 2.8019 2.8019 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000 0.0000 0.3750 ( 5714 PWs) bands (ev): -16.3932 -9.2742 -3.3907 -2.7994 -2.7994 1.8765 2.7167 2.7167 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000 0.0000-0.5000 ( 5702 PWs) bands (ev): -16.3808 -9.2820 -3.4598 -2.7774 -2.7774 1.7324 2.6805 2.6805 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000 0.1250 0.1250 ( 5685 PWs) bands (ev): -16.4400 -9.2436 -3.0498 -2.9492 -2.8822 2.5756 2.8295 2.8593 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000 0.1250 0.2500 ( 5709 PWs) bands (ev): -16.4116 -9.2503 -3.2376 -2.9530 -2.8345 2.2540 2.7509 2.7980 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000 0.1250 0.3750 ( 5723 PWs) bands (ev): -16.3827 -9.2589 -3.4226 -2.9407 -2.7853 1.9682 2.6749 2.7330 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000 0.1250-0.5000 ( 5698 PWs) bands (ev): -16.3707 -9.2630 -3.4943 -2.9357 -2.7646 1.8604 2.6413 2.7050 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000 0.2500 0.2500 ( 5700 PWs) bands (ev): -16.3847 -9.2355 -3.3386 -3.1438 -2.7933 2.2141 2.6630 2.7866 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000 0.2500 0.3750 ( 5721 PWs) bands (ev): -16.3573 -9.2216 -3.5045 -3.2494 -2.7511 2.1582 2.5940 2.7724 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000 0.2500-0.5000 ( 5716 PWs) bands (ev): -16.3459 -9.2163 -3.5800 -3.2815 -2.7333 2.1385 2.5628 2.7657 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000 0.3750 0.3750 ( 5684 PWs) bands (ev): -16.3316 -9.1838 -3.6036 -3.5116 -2.7162 2.3192 2.5334 2.8123 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000 0.3750-0.5000 ( 5712 PWs) bands (ev): -16.3209 -9.1680 -3.6694 -3.5888 -2.7016 2.3882 2.5049 2.8288 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000-0.5000-0.5000 ( 5712 PWs) bands (ev): -16.3104 -9.1475 -3.7074 -3.7074 -2.6884 2.4864 2.4864 2.8557 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.1250 0.1250 0.1250 ( 5713 PWs) bands (ev): -16.4286 -9.2430 -3.0271 -3.0271 -2.9076 2.5243 2.7884 2.7884 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.1250 0.1250 0.2500 ( 5705 PWs) bands (ev): -16.4007 -9.2427 -3.2433 -2.9710 -2.9244 2.2919 2.6865 2.7537 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.1250 0.1250 0.3750 ( 5710 PWs) bands (ev): -16.3724 -9.2440 -3.4419 -2.9403 -2.9128 2.0502 2.5809 2.7585 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.1250 0.1250-0.5000 ( 5690 PWs) bands (ev): -16.3606 -9.2451 -3.5184 -2.9480 -2.8880 1.9572 2.5360 2.7603 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.1250 0.2500 0.2500 ( 5714 PWs) bands (ev): -16.3742 -9.2248 -3.3110 -3.1593 -2.9217 2.2895 2.5990 2.6782 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.1250 0.2500 0.3750 ( 5713 PWs) bands (ev): -16.3473 -9.2076 -3.4952 -3.2376 -2.8882 2.1977 2.4821 2.7292 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.1250 0.2500-0.5000 ( 5710 PWs) bands (ev): -16.3360 -9.2008 -3.5798 -3.2593 -2.8711 2.1582 2.4220 2.7658 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.1250 0.3750 0.3750 ( 5709 PWs) bands (ev): -16.3218 -9.1706 -3.5718 -3.4980 -2.8482 2.2724 2.4443 2.7004 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.1250 0.3750-0.5000 ( 5732 PWs) bands (ev): -16.3112 -9.1552 -3.6456 -3.5581 -2.8307 2.3251 2.3807 2.7126 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.1250-0.5000-0.5000 ( 5716 PWs) bands (ev): -16.3008 -9.1359 -3.6741 -3.6741 -2.8135 2.3866 2.3866 2.6710 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.2500 0.2500 0.2500 ( 5692 PWs) bands (ev): -16.3487 -9.1990 -3.2422 -3.2422 -3.1637 2.4420 2.4420 2.4562 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.2500 0.2500 0.3750 ( 5715 PWs) bands (ev): -16.3228 -9.1733 -3.4822 -3.2239 -3.1703 2.2493 2.2816 2.5930 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.2500 0.2500-0.5000 ( 5728 PWs) bands (ev): -16.3120 -9.1627 -3.5816 -3.2430 -3.1394 2.1761 2.2142 2.6470 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.2500 0.3750 0.3750 ( 5731 PWs) bands (ev): -16.2980 -9.1385 -3.4923 -3.4661 -3.1450 2.1384 2.2290 2.4658 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.2500 0.3750-0.5000 ( 5728 PWs) bands (ev): -16.2877 -9.1238 -3.5871 -3.4818 -3.1220 2.1184 2.1612 2.4320 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.2500-0.5000-0.5000 ( 5716 PWs) bands (ev): -16.2775 -9.1075 -3.5905 -3.5905 -3.0974 2.1472 2.1472 2.2786 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.3750 0.3750 0.3750 ( 5728 PWs) bands (ev): -16.2739 -9.1057 -3.4440 -3.4082 -3.4082 2.0132 2.0132 2.2383 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.3750 0.3750-0.5000 ( 5720 PWs) bands (ev): -16.2639 -9.0919 -3.5271 -3.4193 -3.3719 1.9234 1.9849 2.1242 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.3750-0.5000-0.5000 ( 5740 PWs) bands (ev): -16.2539 -9.0786 -3.5019 -3.5019 -3.3600 1.9091 1.9091 1.9395 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k =-0.5000-0.5000-0.5000 ( 5832 PWs) bands (ev): -16.2441 -9.0665 -3.4635 -3.4635 -3.4635 1.8106 1.8106 1.8106 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 highest occupied level (ev): 2.9167 ! total energy = -492.54252702 Ry total all-electron energy = -16494.379648 Ry estimated scf accuracy < 0.00000047 Ry The total energy is the sum of the following terms: one-electron contribution = -4.66205067 Ry hartree contribution = 10.05790137 Ry xc contribution = -28.21539288 Ry ewald contribution = -60.30959454 Ry one-center paw contrib. = -409.41339030 Ry -> PAW hartree energy AE = 25.64753105 Ry -> PAW hartree energy PS = -25.53314911 Ry -> PAW xc energy AE = -381.22712206 Ry -> PAW xc energy PS = 20.77632201 Ry -> total E_H with PAW = 10.17228331 Ry -> total E_XC with PAW = -388.66619292 Ry convergence has been achieved in 12 iterations ----------------------------------------------- Non-local corr. energy = 0.30780534 Ry ----------------------------------------------- Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 The non-local contrib. to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 The ionic contribution to forces atom 1 type 1 force = -0.00000000 -0.00000000 -0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 The local contribution to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 The core correction contribution to forces atom 1 type 1 force = 0.00000000 0.00000000 -0.00000000 atom 2 type 2 force = -0.00000000 0.00000000 0.00000000 The Hubbard contrib. to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 The SCF correction term to forces atom 1 type 1 force = 0.00000000 0.00000000 -0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 Computing stress (Cartesian axis) and pressure ----------------------------------------------- Non-local corr. energy = 0.30780534 Ry ----------------------------------------------- total stress (Ry/bohr**3) (kbar) P= -3.10 -0.00002104 0.00000000 0.00000000 -3.10 0.00 0.00 0.00000000 -0.00002104 0.00000000 0.00 -3.10 0.00 0.00000000 0.00000000 -0.00002104 0.00 0.00 -3.10 kinetic stress (kbar) 5514.95 0.00 0.00 0.00 5514.95 0.00 0.00 0.00 5514.95 local stress (kbar) -3207.08 0.00 -0.00 0.00 -3207.08 0.00 -0.00 0.00 -3207.08 nonloc. stress (kbar) 4592.92 0.00 0.00 0.00 4592.92 0.00 0.00 0.00 4592.92 hartree stress (kbar) 1042.74 -0.00 -0.00 -0.00 1042.74 -0.00 -0.00 -0.00 1042.74 exc-cor stress (kbar) 3251.44 -0.00 -0.00 -0.00 3251.44 -0.00 -0.00 -0.00 3251.44 corecor stress (kbar) -4976.57 -0.00 0.00 -0.00 -4976.57 -0.00 0.00 -0.00 -4976.57 ewald stress (kbar) -6252.54 0.00 -0.00 0.00 -6252.54 -0.00 -0.00 -0.00 -6252.54 hubbard stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 DFT-D stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 XDM stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 dft-nl stress (kbar) 31.04 -0.00 0.00 -0.00 31.04 0.00 0.00 0.00 31.04 TS-vdW stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 MDB stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3D-RISM stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 BFGS Geometry Optimization Energy error = 0.0E+00 Ry Gradient error = 0.0E+00 Ry/Bohr Cell gradient error = 3.1E+00 kbar number of scf cycles = 1 number of bfgs steps = 0 enthalpy new = -492.5425270206 Ry new trust radius = 0.0022884126 bohr ibrav = 1 celldm(1) = 7.78724161 Input lattice vectors: 0.99947388 0.00000000 0.00000000 0.00000000 0.99947388 0.00000000 0.00000000 0.00000000 0.99947388 New lattice vectors in INITIAL alat: 0.99947388 0.00000000 0.00000000 0.00000000 0.99947388 0.00000000 0.00000000 0.00000000 0.99947388 New lattice vectors in NEW alat (for information only): 1.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 1.00000000 Discrepancy in bohr = 0.000000 0.000000 0.000000 new conv_thr = 0.0000010000 Ry new unit-cell volume = 472.22715 a.u.^3 ( 69.97684 Ang^3 ) density = 3.98661 g/cm^3 CELL_PARAMETERS (alat= 7.79134080) 0.999473879 0.000000000 0.000000000 0.000000000 0.999473879 0.000000000 0.000000000 0.000000000 0.999473879 ATOMIC_POSITIONS (crystal) Cs 0.0000000000 0.0000000000 0.0000000000 Cl 0.5000000000 0.5000000000 0.5000000000 Writing config-only to output data dir /scratch100/nuritman/3266283.power9.tau.ac.il/scf.save/ NEW-OLD atomic charge density approx. for the potential ----------------------------------------------- Non-local corr. energy = 0.30751238 Ry ----------------------------------------------- extrapolated charge 15.97478, renormalised to 16.00000 total cpu time spent up to now is 24.2 secs Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 126 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 131661 MiB available memory on the node where the printing process lives ------------------ ethr = 1.00E-06, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 126 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 131630 MiB available memory on the node where the printing process lives ------------------ ethr = 9.23E-08, avg # of iterations = 1.0 ----------------------------------------------- Non-local corr. energy = 0.30786493 Ry ----------------------------------------------- total cpu time spent up to now is 25.2 secs total energy = -492.54251301 Ry estimated scf accuracy < 0.00001544 Ry iteration # 2 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 126 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 131651 MiB available memory on the node where the printing process lives ------------------ ethr = 9.65E-08, avg # of iterations = 5.9 ----------------------------------------------- Non-local corr. energy = 0.30776126 Ry ----------------------------------------------- total cpu time spent up to now is 26.1 secs total energy = -492.54254433 Ry estimated scf accuracy < 0.00004273 Ry iteration # 3 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 126 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 131648 MiB available memory on the node where the printing process lives ------------------ ethr = 9.65E-08, avg # of iterations = 2.0 ----------------------------------------------- Non-local corr. energy = 0.30769603 Ry ----------------------------------------------- total cpu time spent up to now is 26.8 secs total energy = -492.54254249 Ry estimated scf accuracy < 0.00001113 Ry iteration # 4 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 126 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 131647 MiB available memory on the node where the printing process lives ------------------ ethr = 6.96E-08, avg # of iterations = 2.1 ----------------------------------------------- Non-local corr. energy = 0.30765726 Ry ----------------------------------------------- total cpu time spent up to now is 27.5 secs total energy = -492.54254216 Ry estimated scf accuracy < 0.00000300 Ry iteration # 5 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 126 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 131647 MiB available memory on the node where the printing process lives ------------------ ethr = 1.88E-08, avg # of iterations = 4.2 ----------------------------------------------- Non-local corr. energy = 0.30764498 Ry ----------------------------------------------- total cpu time spent up to now is 28.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5743 PWs) bands (ev): -16.4480 -9.2228 -2.9054 -2.9054 -2.9054 2.9315 2.9315 2.9315 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000 0.0000 0.1251 ( 5682 PWs) bands (ev): -16.4360 -9.2287 -2.9951 -2.8849 -2.8849 2.7169 2.8983 2.8983 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000 0.0000 0.2501 ( 5694 PWs) bands (ev): -16.4068 -9.2442 -3.1954 -2.8343 -2.8343 2.2697 2.8160 2.8160 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000 0.0000 0.3752 ( 5714 PWs) bands (ev): -16.3771 -9.2619 -3.3753 -2.7820 -2.7820 1.8883 2.7303 2.7303 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000 0.0000-0.5003 ( 5702 PWs) bands (ev): -16.3647 -9.2699 -3.4445 -2.7599 -2.7599 1.7438 2.6938 2.6938 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000 0.1251 0.1251 ( 5685 PWs) bands (ev): -16.4243 -9.2310 -3.0338 -2.9325 -2.8654 2.5892 2.8441 2.8738 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000 0.1251 0.2501 ( 5709 PWs) bands (ev): -16.3957 -9.2378 -3.2222 -2.9363 -2.8174 2.2667 2.7652 2.8120 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000 0.1251 0.3752 ( 5723 PWs) bands (ev): -16.3666 -9.2465 -3.4075 -2.9240 -2.7679 1.9803 2.6886 2.7466 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000 0.1251-0.5003 ( 5698 PWs) bands (ev): -16.3545 -9.2508 -3.4793 -2.9191 -2.7470 1.8724 2.6548 2.7184 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000 0.2501 0.2501 ( 5700 PWs) bands (ev): -16.3686 -9.2229 -3.3238 -3.1276 -2.7759 2.2265 2.6775 2.8005 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000 0.2501 0.3752 ( 5721 PWs) bands (ev): -16.3411 -9.2091 -3.4901 -3.2340 -2.7335 2.1710 2.6081 2.7861 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000 0.2501-0.5003 ( 5716 PWs) bands (ev): -16.3296 -9.2037 -3.5658 -3.2665 -2.7156 2.1516 2.5766 2.7793 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000 0.3752 0.3752 ( 5684 PWs) bands (ev): -16.3152 -9.1711 -3.5899 -3.4972 -2.6985 2.3327 2.5479 2.8261 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000 0.3752-0.5003 ( 5712 PWs) bands (ev): -16.3044 -9.1551 -3.6558 -3.5751 -2.6838 2.4022 2.5191 2.8427 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000-0.5003-0.5003 ( 5712 PWs) bands (ev): -16.2938 -9.1346 -3.6941 -3.6941 -2.6705 2.5008 2.5008 2.8697 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.1251 0.1251 0.1251 ( 5713 PWs) bands (ev): -16.4128 -9.2304 -3.0110 -3.0110 -2.8905 2.5376 2.8028 2.8028 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.1251 0.1251 0.2501 ( 5705 PWs) bands (ev): -16.3847 -9.2301 -3.2279 -2.9545 -2.9075 2.3048 2.7003 2.7680 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.1251 0.1251 0.3752 ( 5710 PWs) bands (ev): -16.3562 -9.2316 -3.4269 -2.9236 -2.8959 2.0627 2.5940 2.7726 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.1251 0.1251-0.5003 ( 5690 PWs) bands (ev): -16.3443 -9.2327 -3.5036 -2.9315 -2.8710 1.9696 2.5489 2.7743 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.1251 0.2501 0.2501 ( 5714 PWs) bands (ev): -16.3580 -9.2121 -3.2961 -3.1433 -2.9049 2.3023 2.6131 2.6919 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.1251 0.2501 0.3752 ( 5713 PWs) bands (ev): -16.3310 -9.1950 -3.4808 -3.2222 -2.8713 2.2107 2.4953 2.7433 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.1251 0.2501-0.5003 ( 5710 PWs) bands (ev): -16.3196 -9.1881 -3.5656 -3.2442 -2.8540 2.1714 2.4347 2.7800 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.1251 0.3752 0.3752 ( 5709 PWs) bands (ev): -16.3053 -9.1578 -3.5580 -3.4836 -2.8311 2.2854 2.4582 2.7141 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.1251 0.3752-0.5003 ( 5732 PWs) bands (ev): -16.2946 -9.1423 -3.6319 -3.5442 -2.8135 2.3388 2.3940 2.7264 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.1251-0.5003-0.5003 ( 5716 PWs) bands (ev): -16.2842 -9.1229 -3.6607 -3.6607 -2.7961 2.4004 2.4004 2.6843 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.2501 0.2501 0.2501 ( 5692 PWs) bands (ev): -16.3323 -9.1862 -3.2270 -3.2270 -3.1477 2.4552 2.4552 2.4698 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.2501 0.2501 0.3752 ( 5715 PWs) bands (ev): -16.3063 -9.1605 -3.4677 -3.2085 -3.1546 2.2625 2.2939 2.6070 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.2501 0.2501-0.5003 ( 5728 PWs) bands (ev): -16.2954 -9.1499 -3.5675 -3.2278 -3.1235 2.1893 2.2260 2.6611 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.2501 0.3752 0.3752 ( 5731 PWs) bands (ev): -16.2814 -9.1254 -3.4780 -3.4516 -3.1292 2.1505 2.2417 2.4792 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.2501 0.3752-0.5003 ( 5728 PWs) bands (ev): -16.2710 -9.1108 -3.5731 -3.4675 -3.1060 2.1302 2.1739 2.4452 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.2501-0.5003-0.5003 ( 5716 PWs) bands (ev): -16.2607 -9.0943 -3.5766 -3.5766 -3.0813 2.1597 2.1597 2.2906 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.3752 0.3752 0.3752 ( 5728 PWs) bands (ev): -16.2572 -9.0925 -3.4294 -3.3935 -3.3935 2.0247 2.0247 2.2510 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.3752 0.3752-0.5003 ( 5720 PWs) bands (ev): -16.2470 -9.0787 -3.5128 -3.4047 -3.3569 1.9344 1.9966 2.1363 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.3752-0.5003-0.5003 ( 5740 PWs) bands (ev): -16.2370 -9.0652 -3.4874 -3.4874 -3.3449 1.9204 1.9204 1.9506 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k =-0.5003-0.5003-0.5003 ( 5832 PWs) bands (ev): -16.2271 -9.0531 -3.4488 -3.4488 -3.4488 1.8213 1.8213 1.8213 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 highest occupied level (ev): 2.9315 ! total energy = -492.54254346 Ry total all-electron energy = -16494.379664 Ry estimated scf accuracy < 0.00000011 Ry The total energy is the sum of the following terms: one-electron contribution = -4.61350233 Ry hartree contribution = 10.04118117 Ry xc contribution = -28.21558839 Ry ewald contribution = -60.34134141 Ry one-center paw contrib. = -409.41329250 Ry -> PAW hartree energy AE = 25.63959480 Ry -> PAW hartree energy PS = -25.52515230 Ry -> PAW xc energy AE = -381.22633131 Ry -> PAW xc energy PS = 20.77538655 Ry -> total E_H with PAW = 10.15562367 Ry -> total E_XC with PAW = -388.66653315 Ry convergence has been achieved in 5 iterations ----------------------------------------------- Non-local corr. energy = 0.30764498 Ry ----------------------------------------------- Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 The non-local contrib. to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 The ionic contribution to forces atom 1 type 1 force = -0.00000000 -0.00000000 -0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 The local contribution to forces atom 1 type 1 force = 0.00000000 0.00000000 -0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 The core correction contribution to forces atom 1 type 1 force = 0.00000000 -0.00000000 0.00000000 atom 2 type 2 force = -0.00000000 -0.00000000 -0.00000000 The Hubbard contrib. to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 The SCF correction term to forces atom 1 type 1 force = 0.00000000 -0.00000000 -0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 Computing stress (Cartesian axis) and pressure ----------------------------------------------- Non-local corr. energy = 0.30764498 Ry ----------------------------------------------- total stress (Ry/bohr**3) (kbar) P= -3.19 -0.00002169 0.00000000 0.00000000 -3.19 0.00 0.00 0.00000000 -0.00002169 0.00000000 0.00 -3.19 0.00 0.00000000 0.00000000 -0.00002169 0.00 0.00 -3.19 kinetic stress (kbar) 5523.89 0.00 0.00 0.00 5523.89 0.00 0.00 0.00 5523.89 local stress (kbar) -3206.98 -0.00 -0.00 -0.00 -3206.98 0.00 -0.00 0.00 -3206.98 nonloc. stress (kbar) 4599.77 0.00 0.00 0.00 4599.77 0.00 0.00 0.00 4599.77 hartree stress (kbar) 1042.65 -0.00 -0.00 -0.00 1042.65 -0.00 -0.00 -0.00 1042.65 exc-cor stress (kbar) 3256.57 -0.00 -0.00 -0.00 3256.57 -0.00 -0.00 -0.00 3256.57 corecor stress (kbar) -4984.46 0.00 -0.00 0.00 -4984.46 -0.00 -0.00 -0.00 -4984.46 ewald stress (kbar) -6265.71 0.00 -0.00 0.00 -6265.71 -0.00 -0.00 -0.00 -6265.71 hubbard stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 DFT-D stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 XDM stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 dft-nl stress (kbar) 31.08 0.00 0.00 0.00 31.08 0.00 0.00 0.00 31.08 TS-vdW stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 MDB stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3D-RISM stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 Energy error = 1.6E-05 Ry Gradient error = 0.0E+00 Ry/Bohr Cell gradient error = 3.2E+00 kbar number of scf cycles = 2 number of bfgs steps = 1 enthalpy old = -492.5425270206 Ry enthalpy new = -492.5425434585 Ry CASE: enthalpy _new < enthalpy _old WARNING: bfgs curvature condition failed, Theta= 0.777 new trust radius = 0.0034317159 bohr ibrav = 1 celldm(1) = 7.78109282 Input lattice vectors: 0.99868470 0.00000000 0.00000000 0.00000000 0.99868470 0.00000000 0.00000000 0.00000000 0.99868470 New lattice vectors in INITIAL alat: 0.99868470 0.00000000 0.00000000 0.00000000 0.99868470 0.00000000 0.00000000 0.00000000 0.99868470 New lattice vectors in NEW alat (for information only): 1.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 1.00000000 Discrepancy in bohr = 0.000000 0.000000 0.000000 new conv_thr = 0.0000000100 Ry new unit-cell volume = 471.10942 a.u.^3 ( 69.81121 Ang^3 ) density = 3.99607 g/cm^3 CELL_PARAMETERS (alat= 7.79134080) 0.998684696 0.000000000 0.000000000 0.000000000 0.998684696 0.000000000 0.000000000 0.000000000 0.998684696 ATOMIC_POSITIONS (crystal) Cs 0.0000000000 0.0000000000 0.0000000000 Cl 0.5000000000 0.5000000000 0.5000000000 Writing config-only to output data dir /scratch100/nuritman/3266283.power9.tau.ac.il/scf.save/ NEW-OLD atomic charge density approx. for the potential ----------------------------------------------- Non-local corr. energy = 0.30720555 Ry ----------------------------------------------- extrapolated charge 15.96213, renormalised to 16.00000 total cpu time spent up to now is 34.8 secs Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 126 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 131664 MiB available memory on the node where the printing process lives ------------------ ethr = 1.00E-06, avg # of iterations = 2.0 ----------------------------------------------- Non-local corr. energy = 0.30776603 Ry ----------------------------------------------- total cpu time spent up to now is 35.5 secs total energy = -492.54248830 Ry estimated scf accuracy < 0.00004456 Ry iteration # 2 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 126 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 131651 MiB available memory on the node where the printing process lives ------------------ ethr = 2.78E-07, avg # of iterations = 5.2 ----------------------------------------------- Non-local corr. energy = 0.30759380 Ry ----------------------------------------------- total cpu time spent up to now is 36.4 secs total energy = -492.54256371 Ry estimated scf accuracy < 0.00010458 Ry iteration # 3 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 126 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 131650 MiB available memory on the node where the printing process lives ------------------ ethr = 2.78E-07, avg # of iterations = 2.2 ----------------------------------------------- Non-local corr. energy = 0.30747822 Ry ----------------------------------------------- total cpu time spent up to now is 37.1 secs total energy = -492.54255761 Ry estimated scf accuracy < 0.00002953 Ry iteration # 4 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 126 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 131648 MiB available memory on the node where the printing process lives ------------------ ethr = 1.85E-07, avg # of iterations = 3.5 ----------------------------------------------- Non-local corr. energy = 0.30749954 Ry ----------------------------------------------- total cpu time spent up to now is 37.9 secs total energy = -492.54256548 Ry estimated scf accuracy < 0.00000197 Ry iteration # 5 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 126 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 131647 MiB available memory on the node where the printing process lives ------------------ ethr = 1.23E-08, avg # of iterations = 4.4 ----------------------------------------------- Non-local corr. energy = 0.30749618 Ry ----------------------------------------------- total cpu time spent up to now is 38.6 secs total energy = -492.54256646 Ry estimated scf accuracy < 0.00000350 Ry iteration # 6 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 126 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 131645 MiB available memory on the node where the printing process lives ------------------ ethr = 1.23E-08, avg # of iterations = 1.9 ----------------------------------------------- Non-local corr. energy = 0.30743706 Ry ----------------------------------------------- total cpu time spent up to now is 39.4 secs total energy = -492.54256446 Ry estimated scf accuracy < 0.00000390 Ry iteration # 7 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 126 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 131644 MiB available memory on the node where the printing process lives ------------------ ethr = 1.23E-08, avg # of iterations = 3.7 ----------------------------------------------- Non-local corr. energy = 0.30741928 Ry ----------------------------------------------- total cpu time spent up to now is 40.1 secs total energy = -492.54256498 Ry estimated scf accuracy < 0.00000020 Ry iteration # 8 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 126 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 131642 MiB available memory on the node where the printing process lives ------------------ ethr = 1.24E-09, avg # of iterations = 7.3 ----------------------------------------------- Non-local corr. energy = 0.30739594 Ry ----------------------------------------------- total cpu time spent up to now is 41.0 secs total energy = -492.54256581 Ry estimated scf accuracy < 0.00000041 Ry iteration # 9 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 126 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 131639 MiB available memory on the node where the printing process lives ------------------ ethr = 1.24E-09, avg # of iterations = 3.9 ----------------------------------------------- Non-local corr. energy = 0.30744356 Ry ----------------------------------------------- total cpu time spent up to now is 41.8 secs total energy = -492.54256504 Ry estimated scf accuracy < 0.00000151 Ry iteration # 10 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 126 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 131641 MiB available memory on the node where the printing process lives ------------------ ethr = 1.24E-09, avg # of iterations = 4.8 ----------------------------------------------- Non-local corr. energy = 0.30744113 Ry ----------------------------------------------- total cpu time spent up to now is 42.6 secs total energy = -492.54256528 Ry estimated scf accuracy < 0.00000002 Ry iteration # 11 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 126 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 131640 MiB available memory on the node where the printing process lives ------------------ ethr = 1.04E-10, avg # of iterations = 5.3 ----------------------------------------------- Non-local corr. energy = 0.30744596 Ry ----------------------------------------------- total cpu time spent up to now is 43.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5743 PWs) bands (ev): -16.4262 -9.2047 -2.8816 -2.8816 -2.8816 2.9528 2.9528 2.9528 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000 0.0000 0.1252 ( 5682 PWs) bands (ev): -16.4141 -9.2106 -2.9717 -2.8609 -2.8609 2.7372 2.9193 2.9193 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000 0.0000 0.2503 ( 5694 PWs) bands (ev): -16.3845 -9.2265 -3.1727 -2.8098 -2.8098 2.2881 2.8362 2.8362 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000 0.0000 0.3755 ( 5714 PWs) bands (ev): -16.3546 -9.2445 -3.3533 -2.7572 -2.7572 1.9052 2.7497 2.7497 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000 0.0000-0.5007 ( 5702 PWs) bands (ev): -16.3420 -9.2527 -3.4227 -2.7348 -2.7348 1.7600 2.7129 2.7129 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000 0.1252 0.1252 ( 5685 PWs) bands (ev): -16.4022 -9.2130 -3.0109 -2.9084 -2.8412 2.6086 2.8652 2.8945 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000 0.1252 0.2503 ( 5709 PWs) bands (ev): -16.3733 -9.2200 -3.2000 -2.9123 -2.7928 2.2849 2.7857 2.8321 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000 0.1252 0.3755 ( 5723 PWs) bands (ev): -16.3440 -9.2291 -3.3859 -2.9001 -2.7430 1.9977 2.7083 2.7660 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000 0.1252-0.5007 ( 5698 PWs) bands (ev): -16.3317 -9.2334 -3.4579 -2.8952 -2.7219 1.8895 2.6740 2.7376 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000 0.2503 0.2503 ( 5700 PWs) bands (ev): -16.3459 -9.2051 -3.3028 -3.1043 -2.7510 2.2444 2.6984 2.8204 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000 0.2503 0.3755 ( 5721 PWs) bands (ev): -16.3182 -9.1913 -3.4696 -3.2120 -2.7083 2.1894 2.6284 2.8057 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000 0.2503-0.5007 ( 5716 PWs) bands (ev): -16.3066 -9.1859 -3.5454 -3.2450 -2.6903 2.1705 2.5963 2.7988 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000 0.3755 0.3755 ( 5684 PWs) bands (ev): -16.2921 -9.1530 -3.5704 -3.4768 -2.6730 2.3520 2.5686 2.8458 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000 0.3755-0.5007 ( 5712 PWs) bands (ev): -16.2811 -9.1369 -3.6365 -3.5555 -2.6582 2.4224 2.5394 2.8625 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000-0.5007-0.5007 ( 5712 PWs) bands (ev): -16.2705 -9.1162 -3.6752 -3.6752 -2.6447 2.5215 2.5215 2.8896 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.1252 0.1252 0.1252 ( 5713 PWs) bands (ev): -16.3906 -9.2125 -2.9878 -2.9878 -2.8660 2.5567 2.8235 2.8235 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.1252 0.1252 0.2503 ( 5705 PWs) bands (ev): -16.3623 -9.2124 -3.2059 -2.9309 -2.8832 2.3232 2.7200 2.7885 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.1252 0.1252 0.3755 ( 5710 PWs) bands (ev): -16.3335 -9.2140 -3.4056 -2.8998 -2.8718 2.0807 2.6128 2.7928 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.1252 0.1252-0.5007 ( 5690 PWs) bands (ev): -16.3215 -9.2152 -3.4825 -2.9078 -2.8467 1.9874 2.5672 2.7944 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.1252 0.2503 0.2503 ( 5714 PWs) bands (ev): -16.3353 -9.1943 -3.2748 -3.1203 -2.8808 2.3207 2.6334 2.7115 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.1252 0.2503 0.3755 ( 5713 PWs) bands (ev): -16.3080 -9.1771 -3.4602 -3.2002 -2.8470 2.2292 2.5143 2.7634 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.1252 0.2503-0.5007 ( 5710 PWs) bands (ev): -16.2965 -9.1702 -3.5452 -3.2225 -2.8296 2.1904 2.4529 2.8004 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.1252 0.3755 0.3755 ( 5709 PWs) bands (ev): -16.2821 -9.1396 -3.5383 -3.4631 -2.8065 2.3041 2.4781 2.7337 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.1252 0.3755-0.5007 ( 5732 PWs) bands (ev): -16.2713 -9.1239 -3.6124 -3.5244 -2.7887 2.3584 2.4130 2.7462 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.1252-0.5007-0.5007 ( 5716 PWs) bands (ev): -16.2608 -9.1044 -3.6415 -3.6415 -2.7713 2.4203 2.4203 2.7033 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.2503 0.2503 0.2503 ( 5692 PWs) bands (ev): -16.3094 -9.1682 -3.2051 -3.2051 -3.1248 2.4741 2.4741 2.4893 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.2503 0.2503 0.3755 ( 5715 PWs) bands (ev): -16.2831 -9.1423 -3.4470 -3.1864 -3.1320 2.2813 2.3113 2.6270 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.2503 0.2503-0.5007 ( 5728 PWs) bands (ev): -16.2721 -9.1317 -3.5473 -3.2061 -3.1007 2.2080 2.2429 2.6813 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.2503 0.3755 0.3755 ( 5731 PWs) bands (ev): -16.2580 -9.1070 -3.4576 -3.4309 -3.1065 2.1676 2.2599 2.4985 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.2503 0.3755-0.5007 ( 5728 PWs) bands (ev): -16.2475 -9.0922 -3.5531 -3.4471 -3.0831 2.1470 2.1921 2.4640 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.2503-0.5007-0.5007 ( 5716 PWs) bands (ev): -16.2371 -9.0756 -3.5568 -3.5568 -3.0582 2.1777 2.1777 2.3078 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.3755 0.3755 0.3755 ( 5728 PWs) bands (ev): -16.2335 -9.0738 -3.4086 -3.3723 -3.3723 2.0411 2.0411 2.2692 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.3755 0.3755-0.5007 ( 5720 PWs) bands (ev): -16.2233 -9.0599 -3.4924 -3.3837 -3.3355 1.9501 2.0133 2.1535 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.3755-0.5007-0.5007 ( 5740 PWs) bands (ev): -16.2132 -9.0463 -3.4668 -3.4668 -3.3234 1.9364 1.9364 1.9663 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k =-0.5007-0.5007-0.5007 ( 5832 PWs) bands (ev): -16.2032 -9.0341 -3.4278 -3.4278 -3.4278 1.8365 1.8365 1.8365 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 highest occupied level (ev): 2.9528 ! total energy = -492.54256529 Ry total all-electron energy = -16494.379686 Ry estimated scf accuracy < 4.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -4.54234420 Ry hartree contribution = 10.01950787 Ry xc contribution = -28.21714188 Ry ewald contribution = -60.38902445 Ry one-center paw contrib. = -409.41356262 Ry -> PAW hartree energy AE = 25.65155143 Ry -> PAW hartree energy PS = -25.53708061 Ry -> PAW xc energy AE = -381.22823768 Ry -> PAW xc energy PS = 20.77707006 Ry -> total E_H with PAW = 10.13397869 Ry -> total E_XC with PAW = -388.66830951 Ry convergence has been achieved in 11 iterations ----------------------------------------------- Non-local corr. energy = 0.30744596 Ry ----------------------------------------------- Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 The non-local contrib. to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 The ionic contribution to forces atom 1 type 1 force = -0.00000000 -0.00000000 -0.00000000 atom 2 type 2 force = -0.00000000 -0.00000000 0.00000000 The local contribution to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 The core correction contribution to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = -0.00000000 -0.00000000 -0.00000000 The Hubbard contrib. to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 The SCF correction term to forces atom 1 type 1 force = -0.00000000 -0.00000000 -0.00000000 atom 2 type 2 force = -0.00000000 0.00000000 -0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 Computing stress (Cartesian axis) and pressure ----------------------------------------------- Non-local corr. energy = 0.30744596 Ry ----------------------------------------------- total stress (Ry/bohr**3) (kbar) P= -2.58 -0.00001753 0.00000000 0.00000000 -2.58 0.00 0.00 0.00000000 -0.00001753 0.00000000 0.00 -2.58 0.00 0.00000000 0.00000000 -0.00001753 0.00 0.00 -2.58 kinetic stress (kbar) 5537.70 0.00 0.00 0.00 5537.70 0.00 0.00 0.00 5537.70 local stress (kbar) -3207.54 -0.00 -0.00 -0.00 -3207.54 0.00 -0.00 0.00 -3207.54 nonloc. stress (kbar) 4610.91 0.00 0.00 0.00 4610.91 0.00 0.00 0.00 4610.91 hartree stress (kbar) 1042.87 -0.00 0.00 -0.00 1042.87 -0.00 0.00 -0.00 1042.87 exc-cor stress (kbar) 3264.21 -0.00 -0.00 -0.00 3264.21 -0.00 -0.00 -0.00 3264.21 corecor stress (kbar) -4996.34 -0.00 0.00 -0.00 -4996.34 -0.00 0.00 -0.00 -4996.34 ewald stress (kbar) -6285.54 0.00 -0.00 0.00 -6285.54 -0.00 -0.00 -0.00 -6285.54 hubbard stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 DFT-D stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 XDM stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 dft-nl stress (kbar) 31.14 -0.00 0.00 -0.00 31.14 0.00 0.00 0.00 31.14 TS-vdW stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 MDB stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3D-RISM stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 Energy error = 2.2E-05 Ry Gradient error = 0.0E+00 Ry/Bohr Cell gradient error = 2.6E+00 kbar number of scf cycles = 3 number of bfgs steps = 2 enthalpy old = -492.5425434585 Ry enthalpy new = -492.5425652897 Ry CASE: enthalpy _new < enthalpy _old new trust radius = 0.0051455411 bohr ibrav = 1 celldm(1) = 7.77186964 Input lattice vectors: 0.99750092 0.00000000 0.00000000 0.00000000 0.99750092 0.00000000 0.00000000 0.00000000 0.99750092 New lattice vectors in INITIAL alat: 0.99750092 0.00000000 0.00000000 0.00000000 0.99750092 0.00000000 0.00000000 0.00000000 0.99750092 New lattice vectors in NEW alat (for information only): 1.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 1.00000000 Discrepancy in bohr = 0.000000 0.000000 0.000000 new conv_thr = 0.0000000100 Ry new unit-cell volume = 469.43614 a.u.^3 ( 69.56326 Ang^3 ) density = 4.01031 g/cm^3 CELL_PARAMETERS (alat= 7.79134080) 0.997500923 0.000000000 0.000000000 0.000000000 0.997500923 0.000000000 0.000000000 0.000000000 0.997500923 ATOMIC_POSITIONS (crystal) Cs 0.0000000000 0.0000000000 0.0000000000 Cl 0.5000000000 0.5000000000 0.5000000000 Writing config-only to output data dir /scratch100/nuritman/3266283.power9.tau.ac.il/scf.save/ NEW-OLD atomic charge density approx. for the potential ----------------------------------------------- Non-local corr. energy = 0.30678695 Ry ----------------------------------------------- extrapolated charge 15.94311, renormalised to 16.00000 total cpu time spent up to now is 50.1 secs Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 126 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 131663 MiB available memory on the node where the printing process lives ------------------ ethr = 1.00E-06, avg # of iterations = 2.0 ----------------------------------------------- Non-local corr. energy = 0.30762023 Ry ----------------------------------------------- total cpu time spent up to now is 50.8 secs total energy = -492.54241813 Ry estimated scf accuracy < 0.00009783 Ry iteration # 2 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 126 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 131652 MiB available memory on the node where the printing process lives ------------------ ethr = 6.11E-07, avg # of iterations = 5.2 ----------------------------------------------- Non-local corr. energy = 0.30736140 Ry ----------------------------------------------- total cpu time spent up to now is 51.7 secs total energy = -492.54258916 Ry estimated scf accuracy < 0.00023967 Ry iteration # 3 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 126 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 131650 MiB available memory on the node where the printing process lives ------------------ ethr = 6.11E-07, avg # of iterations = 2.3 ----------------------------------------------- Non-local corr. energy = 0.30720818 Ry ----------------------------------------------- total cpu time spent up to now is 52.4 secs total energy = -492.54257945 Ry estimated scf accuracy < 0.00006491 Ry iteration # 4 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 126 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 131650 MiB available memory on the node where the printing process lives ------------------ ethr = 4.06E-07, avg # of iterations = 3.3 ----------------------------------------------- Non-local corr. energy = 0.30717443 Ry ----------------------------------------------- total cpu time spent up to now is 53.2 secs total energy = -492.54258972 Ry estimated scf accuracy < 0.00001020 Ry iteration # 5 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 126 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 131646 MiB available memory on the node where the printing process lives ------------------ ethr = 6.37E-08, avg # of iterations = 3.5 ----------------------------------------------- Non-local corr. energy = 0.30713646 Ry ----------------------------------------------- total cpu time spent up to now is 53.9 secs total energy = -492.54259042 Ry estimated scf accuracy < 0.00000519 Ry iteration # 6 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 126 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 131644 MiB available memory on the node where the printing process lives ------------------ ethr = 3.24E-08, avg # of iterations = 2.9 ----------------------------------------------- Non-local corr. energy = 0.30715225 Ry ----------------------------------------------- total cpu time spent up to now is 54.7 secs total energy = -492.54259266 Ry estimated scf accuracy < 0.00000143 Ry iteration # 7 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 126 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 131644 MiB available memory on the node where the printing process lives ------------------ ethr = 8.94E-09, avg # of iterations = 4.5 ----------------------------------------------- Non-local corr. energy = 0.30709613 Ry ----------------------------------------------- total cpu time spent up to now is 55.5 secs total energy = -492.54259030 Ry estimated scf accuracy < 0.00000393 Ry iteration # 8 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 126 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 131641 MiB available memory on the node where the printing process lives ------------------ ethr = 8.94E-09, avg # of iterations = 4.5 ----------------------------------------------- Non-local corr. energy = 0.30711264 Ry ----------------------------------------------- total cpu time spent up to now is 56.2 secs total energy = -492.54259171 Ry estimated scf accuracy < 0.00000088 Ry iteration # 9 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 126 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 131639 MiB available memory on the node where the printing process lives ------------------ ethr = 5.48E-09, avg # of iterations = 1.8 ----------------------------------------------- Non-local corr. energy = 0.30713228 Ry ----------------------------------------------- total cpu time spent up to now is 56.9 secs total energy = -492.54259160 Ry estimated scf accuracy < 0.00000031 Ry iteration # 10 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 126 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 131639 MiB available memory on the node where the printing process lives ------------------ ethr = 1.94E-09, avg # of iterations = 4.3 ----------------------------------------------- Non-local corr. energy = 0.30710591 Ry ----------------------------------------------- total cpu time spent up to now is 57.7 secs total energy = -492.54259181 Ry estimated scf accuracy < 0.00000002 Ry iteration # 11 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 126 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 131639 MiB available memory on the node where the printing process lives ------------------ ethr = 1.17E-10, avg # of iterations = 7.9 ----------------------------------------------- Non-local corr. energy = 0.30710798 Ry ----------------------------------------------- total cpu time spent up to now is 58.7 secs total energy = -492.54259188 Ry estimated scf accuracy < 0.00000048 Ry iteration # 12 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 126 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 131638 MiB available memory on the node where the printing process lives ------------------ ethr = 1.17E-10, avg # of iterations = 1.9 ----------------------------------------------- Non-local corr. energy = 0.30710624 Ry ----------------------------------------------- total cpu time spent up to now is 59.4 secs total energy = -492.54259191 Ry estimated scf accuracy < 0.00000039 Ry iteration # 13 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 126 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 131639 MiB available memory on the node where the printing process lives ------------------ ethr = 1.17E-10, avg # of iterations = 1.0 ----------------------------------------------- Non-local corr. energy = 0.30710487 Ry ----------------------------------------------- total cpu time spent up to now is 60.1 secs total energy = -492.54259196 Ry estimated scf accuracy < 0.00000045 Ry iteration # 14 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 126 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 131640 MiB available memory on the node where the printing process lives ------------------ ethr = 1.17E-10, avg # of iterations = 2.3 ----------------------------------------------- Non-local corr. energy = 0.30713054 Ry ----------------------------------------------- total cpu time spent up to now is 60.8 secs total energy = -492.54259162 Ry estimated scf accuracy < 0.00000055 Ry iteration # 15 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 126 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 131636 MiB available memory on the node where the printing process lives ------------------ ethr = 1.17E-10, avg # of iterations = 6.4 ----------------------------------------------- Non-local corr. energy = 0.30712608 Ry ----------------------------------------------- total cpu time spent up to now is 61.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5743 PWs) bands (ev): -16.3906 -9.1779 -2.8436 -2.8436 -2.8436 2.9844 2.9844 2.9844 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000 0.0000 0.1253 ( 5682 PWs) bands (ev): -16.3783 -9.1840 -2.9344 -2.8227 -2.8227 2.7675 2.9504 2.9504 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000 0.0000 0.2506 ( 5694 PWs) bands (ev): -16.3484 -9.2004 -3.1367 -2.7709 -2.7709 2.3156 2.8661 2.8661 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000 0.0000 0.3759 ( 5714 PWs) bands (ev): -16.3179 -9.2190 -3.3181 -2.7175 -2.7175 1.9302 2.7784 2.7784 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000 0.0000-0.5013 ( 5702 PWs) bands (ev): -16.3052 -9.2273 -3.3879 -2.6949 -2.6949 1.7842 2.7411 2.7411 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000 0.1253 0.1253 ( 5685 PWs) bands (ev): -16.3663 -9.1865 -2.9743 -2.8701 -2.8028 2.6374 2.8966 2.9253 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000 0.1253 0.2506 ( 5709 PWs) bands (ev): -16.3370 -9.1939 -3.1646 -2.8740 -2.7537 2.3119 2.8162 2.8619 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000 0.1253 0.3759 ( 5723 PWs) bands (ev): -16.3072 -9.2033 -3.3514 -2.8620 -2.7032 2.0236 2.7374 2.7949 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000 0.1253-0.5013 ( 5698 PWs) bands (ev): -16.2947 -9.2078 -3.4237 -2.8572 -2.6818 1.9151 2.7025 2.7660 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000 0.2506 0.2506 ( 5700 PWs) bands (ev): -16.3092 -9.1790 -3.2691 -3.0673 -2.7114 2.2709 2.7294 2.8498 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000 0.2506 0.3759 ( 5721 PWs) bands (ev): -16.2810 -9.1651 -3.4368 -3.1768 -2.6681 2.2167 2.6586 2.8348 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000 0.2506-0.5013 ( 5716 PWs) bands (ev): -16.2692 -9.1598 -3.5128 -3.2107 -2.6498 2.1986 2.6256 2.8276 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000 0.3759 0.3759 ( 5684 PWs) bands (ev): -16.2545 -9.1263 -3.5393 -3.4441 -2.6324 2.3807 2.5995 2.8750 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000 0.3759-0.5013 ( 5712 PWs) bands (ev): -16.2435 -9.1101 -3.6055 -3.5242 -2.6174 2.4525 2.5698 2.8918 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000-0.5013-0.5013 ( 5712 PWs) bands (ev): -16.2327 -9.0891 -3.6450 -3.6450 -2.6038 2.5524 2.5524 2.9191 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.1253 0.1253 0.1253 ( 5713 PWs) bands (ev): -16.3545 -9.1861 -2.9510 -2.9510 -2.8270 2.5849 2.8542 2.8542 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.1253 0.1253 0.2506 ( 5705 PWs) bands (ev): -16.3258 -9.1862 -3.1707 -2.8932 -2.8446 2.3505 2.7494 2.8190 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.1253 0.1253 0.3759 ( 5710 PWs) bands (ev): -16.2966 -9.1880 -3.3715 -2.8617 -2.8334 2.1074 2.6406 2.8229 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.1253 0.1253-0.5013 ( 5690 PWs) bands (ev): -16.2843 -9.1894 -3.4488 -2.8701 -2.8079 2.0140 2.5944 2.8242 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.1253 0.2506 0.2506 ( 5714 PWs) bands (ev): -16.2984 -9.1680 -3.2408 -3.0837 -2.8425 2.3479 2.6636 2.7405 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.1253 0.2506 0.3759 ( 5713 PWs) bands (ev): -16.2707 -9.1507 -3.4272 -3.1650 -2.8083 2.2569 2.5426 2.7933 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.1253 0.2506-0.5013 ( 5710 PWs) bands (ev): -16.2591 -9.1439 -3.5127 -3.1880 -2.7907 2.2187 2.4799 2.8307 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.1253 0.3759 0.3759 ( 5709 PWs) bands (ev): -16.2445 -9.1128 -3.5067 -3.4302 -2.7673 2.3319 2.5079 2.7628 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.1253 0.3759-0.5013 ( 5732 PWs) bands (ev): -16.2335 -9.0970 -3.5811 -3.4927 -2.7493 2.3878 2.4413 2.7755 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.1253-0.5013-0.5013 ( 5716 PWs) bands (ev): -16.2228 -9.0771 -3.6108 -3.6108 -2.7316 2.4499 2.4499 2.7314 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.2506 0.2506 0.2506 ( 5692 PWs) bands (ev): -16.2721 -9.1417 -3.1702 -3.1702 -3.0884 2.5021 2.5021 2.5183 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.2506 0.2506 0.3759 ( 5715 PWs) bands (ev): -16.2455 -9.1156 -3.4140 -3.1513 -3.0961 2.3093 2.3372 2.6567 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.2506 0.2506-0.5013 ( 5728 PWs) bands (ev): -16.2344 -9.1048 -3.5150 -3.1714 -3.0643 2.2360 2.2678 2.7114 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.2506 0.3759 0.3759 ( 5731 PWs) bands (ev): -16.2200 -9.0798 -3.4250 -3.3978 -3.0702 2.1931 2.2869 2.5272 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.2506 0.3759-0.5013 ( 5728 PWs) bands (ev): -16.2093 -9.0649 -3.5212 -3.4143 -3.0465 2.1719 2.2193 2.4921 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.2506-0.5013-0.5013 ( 5716 PWs) bands (ev): -16.1989 -9.0480 -3.5250 -3.5250 -3.0213 2.2043 2.2043 2.3333 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.3759 0.3759 0.3759 ( 5728 PWs) bands (ev): -16.1952 -9.0462 -3.3753 -3.3385 -3.3385 2.0654 2.0654 2.2963 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.3759 0.3759-0.5013 ( 5720 PWs) bands (ev): -16.1848 -9.0321 -3.4597 -3.3501 -3.3011 1.9733 2.0381 2.1790 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.3759-0.5013-0.5013 ( 5740 PWs) bands (ev): -16.1746 -9.0184 -3.4338 -3.4338 -3.2889 1.9601 1.9601 1.9896 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k =-0.5013-0.5013-0.5013 ( 5832 PWs) bands (ev): -16.1645 -9.0060 -3.3943 -3.3943 -3.3943 1.8590 1.8590 1.8590 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 highest occupied level (ev): 2.9844 ! total energy = -492.54259174 Ry total all-electron energy = -16494.379713 Ry estimated scf accuracy < 7.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -4.43478906 Ry hartree contribution = 9.98528479 Ry xc contribution = -28.21876985 Ry ewald contribution = -60.46069046 Ry one-center paw contrib. = -409.41362716 Ry -> PAW hartree energy AE = 25.65524383 Ry -> PAW hartree energy PS = -25.54076659 Ry -> PAW xc energy AE = -381.22884362 Ry -> PAW xc energy PS = 20.77761879 Ry -> total E_H with PAW = 10.09976203 Ry -> total E_XC with PAW = -388.66999468 Ry convergence has been achieved in 15 iterations ----------------------------------------------- Non-local corr. energy = 0.30712608 Ry ----------------------------------------------- Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 The non-local contrib. to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 The ionic contribution to forces atom 1 type 1 force = -0.00000000 -0.00000000 -0.00000000 atom 2 type 2 force = -0.00000000 -0.00000000 -0.00000000 The local contribution to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 The core correction contribution to forces atom 1 type 1 force = 0.00000000 0.00000000 -0.00000000 atom 2 type 2 force = -0.00000000 -0.00000000 -0.00000000 The Hubbard contrib. to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 The SCF correction term to forces atom 1 type 1 force = -0.00000000 -0.00000000 -0.00000000 atom 2 type 2 force = -0.00000000 -0.00000000 0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 Computing stress (Cartesian axis) and pressure ----------------------------------------------- Non-local corr. energy = 0.30712608 Ry ----------------------------------------------- total stress (Ry/bohr**3) (kbar) P= -2.04 -0.00001389 0.00000000 0.00000000 -2.04 0.00 0.00 0.00000000 -0.00001389 0.00000000 0.00 -2.04 0.00 0.00000000 0.00000000 -0.00001389 0.00 0.00 -2.04 kinetic stress (kbar) 5558.14 0.00 0.00 0.00 5558.14 0.00 0.00 0.00 5558.14 local stress (kbar) -3208.05 -0.00 -0.00 -0.00 -3208.05 0.00 -0.00 0.00 -3208.05 nonloc. stress (kbar) 4627.47 0.00 0.00 0.00 4627.47 0.00 0.00 0.00 4627.47 hartree stress (kbar) 1043.01 -0.00 0.00 -0.00 1043.01 0.00 0.00 0.00 1043.01 exc-cor stress (kbar) 3275.74 0.00 -0.00 0.00 3275.74 0.00 -0.00 0.00 3275.74 corecor stress (kbar) -5014.16 -0.00 -0.00 -0.00 -5014.16 -0.00 -0.00 -0.00 -5014.16 ewald stress (kbar) -6315.43 0.00 -0.00 0.00 -6315.43 -0.00 -0.00 -0.00 -6315.43 hubbard stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 DFT-D stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 XDM stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 dft-nl stress (kbar) 31.23 -0.00 0.00 -0.00 31.23 0.00 0.00 0.00 31.23 TS-vdW stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 MDB stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3D-RISM stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 Energy error = 2.6E-05 Ry Gradient error = 0.0E+00 Ry/Bohr Cell gradient error = 2.0E+00 kbar number of scf cycles = 4 number of bfgs steps = 3 enthalpy old = -492.5425652897 Ry enthalpy new = -492.5425917449 Ry CASE: enthalpy _new < enthalpy _old new trust radius = 0.0077137360 bohr ibrav = 1 celldm(1) = 7.75803487 Input lattice vectors: 0.99572526 0.00000000 0.00000000 0.00000000 0.99572526 0.00000000 0.00000000 0.00000000 0.99572526 New lattice vectors in INITIAL alat: 0.99572526 0.00000000 0.00000000 0.00000000 0.99572526 0.00000000 0.00000000 0.00000000 0.99572526 New lattice vectors in NEW alat (for information only): 1.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 1.00000000 Discrepancy in bohr = 0.000000 0.000000 0.000000 new conv_thr = 0.0000000100 Ry new unit-cell volume = 466.93366 a.u.^3 ( 69.19243 Ang^3 ) density = 4.03181 g/cm^3 CELL_PARAMETERS (alat= 7.79134080) 0.995725263 0.000000000 0.000000000 0.000000000 0.995725263 0.000000000 0.000000000 0.000000000 0.995725263 ATOMIC_POSITIONS (crystal) Cs 0.0000000000 0.0000000000 0.0000000000 Cl 0.5000000000 0.5000000000 0.5000000000 Writing config-only to output data dir /scratch100/nuritman/3266283.power9.tau.ac.il/scf.save/ NEW-OLD atomic charge density approx. for the potential ----------------------------------------------- Non-local corr. energy = 0.30613821 Ry ----------------------------------------------- extrapolated charge 15.91446, renormalised to 16.00000 total cpu time spent up to now is 68.4 secs Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 126 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 131664 MiB available memory on the node where the printing process lives ------------------ ethr = 1.00E-06, avg # of iterations = 2.7 ----------------------------------------------- Non-local corr. energy = 0.30739481 Ry ----------------------------------------------- total cpu time spent up to now is 69.1 secs total energy = -492.54222123 Ry estimated scf accuracy < 0.00022702 Ry iteration # 2 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 126 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 131651 MiB available memory on the node where the printing process lives ------------------ ethr = 1.42E-06, avg # of iterations = 4.8 ----------------------------------------------- Non-local corr. energy = 0.30700355 Ry ----------------------------------------------- total cpu time spent up to now is 69.9 secs total energy = -492.54261327 Ry estimated scf accuracy < 0.00052537 Ry iteration # 3 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 126 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 131648 MiB available memory on the node where the printing process lives ------------------ ethr = 1.42E-06, avg # of iterations = 2.2 ----------------------------------------------- Non-local corr. energy = 0.30674658 Ry ----------------------------------------------- total cpu time spent up to now is 70.7 secs total energy = -492.54258106 Ry estimated scf accuracy < 0.00015231 Ry iteration # 4 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 126 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 131649 MiB available memory on the node where the printing process lives ------------------ ethr = 9.52E-07, avg # of iterations = 3.8 ----------------------------------------------- Non-local corr. energy = 0.30679876 Ry ----------------------------------------------- total cpu time spent up to now is 71.4 secs total energy = -492.54262017 Ry estimated scf accuracy < 0.00001257 Ry iteration # 5 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 126 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 131647 MiB available memory on the node where the printing process lives ------------------ ethr = 7.86E-08, avg # of iterations = 3.8 ----------------------------------------------- Non-local corr. energy = 0.30678507 Ry ----------------------------------------------- total cpu time spent up to now is 72.2 secs total energy = -492.54262509 Ry estimated scf accuracy < 0.00002242 Ry iteration # 6 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 126 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 131644 MiB available memory on the node where the printing process lives ------------------ ethr = 7.86E-08, avg # of iterations = 2.0 ----------------------------------------------- Non-local corr. energy = 0.30666485 Ry ----------------------------------------------- total cpu time spent up to now is 72.9 secs total energy = -492.54261424 Ry estimated scf accuracy < 0.00002381 Ry iteration # 7 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 126 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 131642 MiB available memory on the node where the printing process lives ------------------ ethr = 7.86E-08, avg # of iterations = 3.3 ----------------------------------------------- Non-local corr. energy = 0.30663043 Ry ----------------------------------------------- total cpu time spent up to now is 73.7 secs total energy = -492.54261563 Ry estimated scf accuracy < 0.00000283 Ry iteration # 8 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 126 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 131642 MiB available memory on the node where the printing process lives ------------------ ethr = 1.77E-08, avg # of iterations = 4.9 ----------------------------------------------- Non-local corr. energy = 0.30655205 Ry ----------------------------------------------- total cpu time spent up to now is 74.5 secs total energy = -492.54261926 Ry estimated scf accuracy < 0.00000011 Ry iteration # 9 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 126 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 131640 MiB available memory on the node where the printing process lives ------------------ ethr = 7.06E-10, avg # of iterations = 10.5 ----------------------------------------------- Non-local corr. energy = 0.30657474 Ry ----------------------------------------------- total cpu time spent up to now is 75.6 secs total energy = -492.54262043 Ry estimated scf accuracy < 0.00000960 Ry iteration # 10 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 126 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 131638 MiB available memory on the node where the printing process lives ------------------ ethr = 7.06E-10, avg # of iterations = 3.2 ----------------------------------------------- Non-local corr. energy = 0.30664915 Ry ----------------------------------------------- total cpu time spent up to now is 76.4 secs total energy = -492.54261605 Ry estimated scf accuracy < 0.00000806 Ry iteration # 11 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 126 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 131638 MiB available memory on the node where the printing process lives ------------------ ethr = 7.06E-10, avg # of iterations = 7.1 ----------------------------------------------- Non-local corr. energy = 0.30664774 Ry ----------------------------------------------- total cpu time spent up to now is 77.2 secs total energy = -492.54261768 Ry estimated scf accuracy < 0.00000001 Ry iteration # 12 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 126 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 131638 MiB available memory on the node where the printing process lives ------------------ ethr = 7.31E-11, avg # of iterations = 4.7 ----------------------------------------------- Non-local corr. energy = 0.30665066 Ry ----------------------------------------------- total cpu time spent up to now is 78.0 secs total energy = -492.54261768 Ry estimated scf accuracy < 0.00000001 Ry iteration # 13 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 126 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 131639 MiB available memory on the node where the printing process lives ------------------ ethr = 7.31E-11, avg # of iterations = 4.0 ----------------------------------------------- Non-local corr. energy = 0.30665186 Ry ----------------------------------------------- total cpu time spent up to now is 78.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5743 PWs) bands (ev): -16.3372 -9.1388 -2.7865 -2.7865 -2.7865 3.0310 3.0310 3.0310 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000 0.0000 0.1255 ( 5682 PWs) bands (ev): -16.3247 -9.1453 -2.8783 -2.7652 -2.7652 2.8120 2.9963 2.9963 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000 0.0000 0.2511 ( 5694 PWs) bands (ev): -16.2940 -9.1624 -3.0825 -2.7124 -2.7124 2.3560 2.9103 2.9103 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000 0.0000 0.3766 ( 5714 PWs) bands (ev): -16.2629 -9.1818 -3.2653 -2.6579 -2.6579 1.9671 2.8207 2.8207 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000 0.0000-0.5021 ( 5702 PWs) bands (ev): -16.2498 -9.1905 -3.3355 -2.6347 -2.6347 1.8198 2.7826 2.7826 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000 0.1255 0.1255 ( 5685 PWs) bands (ev): -16.3124 -9.1479 -2.9193 -2.8124 -2.7449 2.6798 2.9428 2.9706 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000 0.1255 0.2511 ( 5709 PWs) bands (ev): -16.2824 -9.1559 -3.1114 -2.8165 -2.6948 2.3516 2.8611 2.9059 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000 0.1255 0.3766 ( 5723 PWs) bands (ev): -16.2519 -9.1659 -3.2996 -2.8046 -2.6433 2.0618 2.7803 2.8372 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000 0.1255-0.5021 ( 5698 PWs) bands (ev): -16.2391 -9.1707 -3.3723 -2.8000 -2.6214 1.9528 2.7444 2.8077 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000 0.2511 0.2511 ( 5700 PWs) bands (ev): -16.2540 -9.1409 -3.2186 -3.0116 -2.6517 2.3098 2.7753 2.8932 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000 0.2511 0.3766 ( 5721 PWs) bands (ev): -16.2252 -9.1270 -3.3875 -3.1240 -2.6076 2.2569 2.7031 2.8775 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000 0.2511-0.5021 ( 5716 PWs) bands (ev): -16.2132 -9.1217 -3.4638 -3.1592 -2.5889 2.2402 2.6688 2.8700 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000 0.3766 0.3766 ( 5684 PWs) bands (ev): -16.1982 -9.0876 -3.4925 -3.3949 -2.5712 2.4231 2.6452 2.9180 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000 0.3766-0.5021 ( 5712 PWs) bands (ev): -16.1868 -9.0711 -3.5590 -3.4771 -2.5560 2.4971 2.6147 2.9349 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000-0.5021-0.5021 ( 5712 PWs) bands (ev): -16.1758 -9.0496 -3.5996 -3.5996 -2.5422 2.5980 2.5980 2.9625 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.1255 0.1255 0.1255 ( 5713 PWs) bands (ev): -16.3003 -9.1476 -2.8955 -2.8955 -2.7683 2.6265 2.8996 2.8996 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.1255 0.1255 0.2511 ( 5705 PWs) bands (ev): -16.2709 -9.1481 -3.1178 -2.8366 -2.7863 2.3907 2.7925 2.8639 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.1255 0.1255 0.3766 ( 5710 PWs) bands (ev): -16.2411 -9.1503 -3.3203 -2.8045 -2.7755 2.1468 2.6814 2.8671 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.1255 0.1255-0.5021 ( 5690 PWs) bands (ev): -16.2286 -9.1519 -3.3981 -2.8133 -2.7494 2.0532 2.6342 2.8680 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.1255 0.2511 0.2511 ( 5714 PWs) bands (ev): -16.2430 -9.1298 -3.1897 -3.0286 -2.7848 2.3881 2.7081 2.7833 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.1255 0.2511 0.3766 ( 5713 PWs) bands (ev): -16.2147 -9.1124 -3.3777 -3.1121 -2.7501 2.2977 2.5841 2.8374 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.1255 0.2511-0.5021 ( 5710 PWs) bands (ev): -16.2028 -9.1055 -3.4638 -3.1360 -2.7321 2.2605 2.5195 2.8752 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.1255 0.3766 0.3766 ( 5709 PWs) bands (ev): -16.1879 -9.0739 -3.4593 -3.3809 -2.7083 2.3728 2.5519 2.8056 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.1255 0.3766-0.5021 ( 5732 PWs) bands (ev): -16.1767 -9.0577 -3.5342 -3.4450 -2.6899 2.4311 2.4830 2.8186 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.1255-0.5021-0.5021 ( 5716 PWs) bands (ev): -16.1658 -9.0375 -3.5648 -3.5648 -2.6719 2.4937 2.4937 2.7728 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.2511 0.2511 0.2511 ( 5692 PWs) bands (ev): -16.2161 -9.1031 -3.1176 -3.1176 -3.0336 2.5435 2.5435 2.5610 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.2511 0.2511 0.3766 ( 5715 PWs) bands (ev): -16.1889 -9.0766 -3.3643 -3.0984 -3.0420 2.3507 2.3752 2.7006 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.2511 0.2511-0.5021 ( 5728 PWs) bands (ev): -16.1776 -9.0657 -3.4665 -3.1193 -3.0095 2.2774 2.3045 2.7557 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.2511 0.3766 0.3766 ( 5731 PWs) bands (ev): -16.1629 -9.0403 -3.3760 -3.3480 -3.0157 2.2304 2.3268 2.5695 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.2511 0.3766-0.5021 ( 5728 PWs) bands (ev): -16.1520 -9.0250 -3.4732 -3.3652 -2.9915 2.2085 2.2593 2.5333 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.2511-0.5021-0.5021 ( 5716 PWs) bands (ev): -16.1413 -9.0078 -3.4773 -3.4773 -2.9658 2.2436 2.2436 2.3706 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.3766 0.3766 0.3766 ( 5728 PWs) bands (ev): -16.1376 -9.0061 -3.3252 -3.2877 -3.2877 2.1011 2.1011 2.3363 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.3766 0.3766-0.5021 ( 5720 PWs) bands (ev): -16.1270 -8.9917 -3.4106 -3.2996 -3.2494 2.0072 2.0745 2.2165 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.3766-0.5021-0.5021 ( 5740 PWs) bands (ev): -16.1166 -8.9777 -3.3842 -3.3842 -3.2370 1.9950 1.9950 2.0238 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k =-0.5021-0.5021-0.5021 ( 5832 PWs) bands (ev): -16.1063 -8.9651 -3.3438 -3.3438 -3.3438 1.8920 1.8920 1.8920 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 highest occupied level (ev): 3.0310 ! total energy = -492.54261769 Ry total all-electron energy = -16494.379739 Ry estimated scf accuracy < 4.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -4.27353671 Ry hartree contribution = 9.93469506 Ry xc contribution = -28.22146321 Ry ewald contribution = -60.56850899 Ry one-center paw contrib. = -409.41380383 Ry -> PAW hartree energy AE = 25.66105007 Ry -> PAW hartree energy PS = -25.54656680 Ry -> PAW xc energy AE = -381.22978064 Ry -> PAW xc energy PS = 20.77847572 Ry -> total E_H with PAW = 10.04917833 Ry -> total E_XC with PAW = -388.67276813 Ry convergence has been achieved in 13 iterations ----------------------------------------------- Non-local corr. energy = 0.30665186 Ry ----------------------------------------------- Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 The non-local contrib. to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 The ionic contribution to forces atom 1 type 1 force = -0.00000000 -0.00000000 -0.00000000 atom 2 type 2 force = -0.00000000 -0.00000000 -0.00000000 The local contribution to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 The core correction contribution to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = -0.00000000 -0.00000000 0.00000000 The Hubbard contrib. to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 The SCF correction term to forces atom 1 type 1 force = -0.00000000 -0.00000000 0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 Computing stress (Cartesian axis) and pressure ----------------------------------------------- Non-local corr. energy = 0.30665186 Ry ----------------------------------------------- total stress (Ry/bohr**3) (kbar) P= -1.04 -0.00000705 0.00000000 0.00000000 -1.04 0.00 0.00 0.00000000 -0.00000705 0.00000000 0.00 -1.04 0.00 0.00000000 0.00000000 -0.00000705 0.00 0.00 -1.04 kinetic stress (kbar) 5589.18 0.00 0.00 0.00 5589.18 0.00 0.00 0.00 5589.18 local stress (kbar) -3208.96 -0.00 -0.00 -0.00 -3208.96 0.00 -0.00 0.00 -3208.96 nonloc. stress (kbar) 4652.62 0.00 0.00 0.00 4652.62 0.00 0.00 0.00 4652.62 hartree stress (kbar) 1043.29 -0.00 0.00 -0.00 1043.29 -0.00 0.00 -0.00 1043.29 exc-cor stress (kbar) 3293.11 -0.00 0.00 -0.00 3293.11 -0.00 0.00 -0.00 3293.11 corecor stress (kbar) -5041.05 0.00 -0.00 0.00 -5041.05 0.00 -0.00 0.00 -5041.05 ewald stress (kbar) -6360.60 -0.00 -0.00 -0.00 -6360.60 -0.00 -0.00 -0.00 -6360.60 hubbard stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 DFT-D stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 XDM stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 dft-nl stress (kbar) 31.37 0.00 -0.00 0.00 31.37 0.00 -0.00 0.00 31.37 TS-vdW stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 MDB stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3D-RISM stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 Energy error = 2.6E-05 Ry Gradient error = 0.0E+00 Ry/Bohr Cell gradient error = 1.0E+00 kbar number of scf cycles = 5 number of bfgs steps = 4 enthalpy old = -492.5425917449 Ry enthalpy new = -492.5426176852 Ry CASE: enthalpy _new < enthalpy _old new trust radius = 0.0078781163 bohr ibrav = 1 celldm(1) = 7.74389268 Input lattice vectors: 0.99391015 0.00000000 0.00000000 0.00000000 0.99391015 0.00000000 0.00000000 0.00000000 0.99391015 New lattice vectors in INITIAL alat: 0.99391015 0.00000000 0.00000000 0.00000000 0.99391015 0.00000000 0.00000000 0.00000000 0.99391015 New lattice vectors in NEW alat (for information only): 1.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 1.00000000 Discrepancy in bohr = 0.000000 0.000000 0.000000 new conv_thr = 0.0000000100 Ry new unit-cell volume = 464.38478 a.u.^3 ( 68.81472 Ang^3 ) density = 4.05394 g/cm^3 CELL_PARAMETERS (alat= 7.79134080) 0.993910147 0.000000000 0.000000000 0.000000000 0.993910147 0.000000000 0.000000000 0.000000000 0.993910147 ATOMIC_POSITIONS (crystal) Cs 0.0000000000 0.0000000000 0.0000000000 Cl 0.5000000000 0.5000000000 0.5000000000 Writing config-only to output data dir /scratch100/nuritman/3266283.power9.tau.ac.il/scf.save/ NEW-OLD atomic charge density approx. for the potential ----------------------------------------------- Non-local corr. energy = 0.30564036 Ry ----------------------------------------------- extrapolated charge 15.91240, renormalised to 16.00000 total cpu time spent up to now is 85.5 secs Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 126 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 131664 MiB available memory on the node where the printing process lives ------------------ ethr = 1.00E-06, avg # of iterations = 2.7 ----------------------------------------------- Non-local corr. energy = 0.30692044 Ry ----------------------------------------------- total cpu time spent up to now is 86.3 secs total energy = -492.54221481 Ry estimated scf accuracy < 0.00023437 Ry iteration # 2 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 126 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 131652 MiB available memory on the node where the printing process lives ------------------ ethr = 1.46E-06, avg # of iterations = 4.7 ----------------------------------------------- Non-local corr. energy = 0.30652250 Ry ----------------------------------------------- total cpu time spent up to now is 87.1 secs total energy = -492.54262309 Ry estimated scf accuracy < 0.00053690 Ry iteration # 3 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 126 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 131649 MiB available memory on the node where the printing process lives ------------------ ethr = 1.46E-06, avg # of iterations = 2.1 ----------------------------------------------- Non-local corr. energy = 0.30626777 Ry ----------------------------------------------- total cpu time spent up to now is 87.8 secs total energy = -492.54259268 Ry estimated scf accuracy < 0.00015275 Ry iteration # 4 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 126 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 131647 MiB available memory on the node where the printing process lives ------------------ ethr = 9.55E-07, avg # of iterations = 3.5 ----------------------------------------------- Non-local corr. energy = 0.30628851 Ry ----------------------------------------------- total cpu time spent up to now is 88.6 secs total energy = -492.54262811 Ry estimated scf accuracy < 0.00001717 Ry iteration # 5 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 126 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 131645 MiB available memory on the node where the printing process lives ------------------ ethr = 1.07E-07, avg # of iterations = 3.6 ----------------------------------------------- Non-local corr. energy = 0.30623407 Ry ----------------------------------------------- total cpu time spent up to now is 89.3 secs total energy = -492.54262789 Ry estimated scf accuracy < 0.00002275 Ry iteration # 6 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 126 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 131643 MiB available memory on the node where the printing process lives ------------------ ethr = 1.07E-07, avg # of iterations = 1.8 ----------------------------------------------- Non-local corr. energy = 0.30613626 Ry ----------------------------------------------- total cpu time spent up to now is 90.1 secs total energy = -492.54262055 Ry estimated scf accuracy < 0.00001415 Ry iteration # 7 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 126 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 131640 MiB available memory on the node where the printing process lives ------------------ ethr = 8.84E-08, avg # of iterations = 4.1 ----------------------------------------------- Non-local corr. energy = 0.30612555 Ry ----------------------------------------------- total cpu time spent up to now is 90.8 secs total energy = -492.54262643 Ry estimated scf accuracy < 0.00000046 Ry iteration # 8 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 126 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 131638 MiB available memory on the node where the printing process lives ------------------ ethr = 2.89E-09, avg # of iterations = 7.7 ----------------------------------------------- Non-local corr. energy = 0.30612264 Ry ----------------------------------------------- total cpu time spent up to now is 91.8 secs total energy = -492.54262756 Ry estimated scf accuracy < 0.00000183 Ry iteration # 9 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 126 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 131638 MiB available memory on the node where the printing process lives ------------------ ethr = 2.89E-09, avg # of iterations = 1.5 ----------------------------------------------- Non-local corr. energy = 0.30610988 Ry ----------------------------------------------- total cpu time spent up to now is 92.5 secs total energy = -492.54262894 Ry estimated scf accuracy < 0.00000208 Ry iteration # 10 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 126 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 131637 MiB available memory on the node where the printing process lives ------------------ ethr = 2.89E-09, avg # of iterations = 4.4 ----------------------------------------------- Non-local corr. energy = 0.30613991 Ry ----------------------------------------------- total cpu time spent up to now is 93.3 secs total energy = -492.54262662 Ry estimated scf accuracy < 0.00000671 Ry iteration # 11 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 126 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 131635 MiB available memory on the node where the printing process lives ------------------ ethr = 2.89E-09, avg # of iterations = 4.3 ----------------------------------------------- Non-local corr. energy = 0.30614677 Ry ----------------------------------------------- total cpu time spent up to now is 94.0 secs total energy = -492.54262691 Ry estimated scf accuracy < 0.00000114 Ry iteration # 12 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 126 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 131636 MiB available memory on the node where the printing process lives ------------------ ethr = 2.89E-09, avg # of iterations = 1.8 ----------------------------------------------- Non-local corr. energy = 0.30613790 Ry ----------------------------------------------- total cpu time spent up to now is 94.8 secs total energy = -492.54262709 Ry estimated scf accuracy < 0.00000070 Ry iteration # 13 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 126 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 131637 MiB available memory on the node where the printing process lives ------------------ ethr = 2.89E-09, avg # of iterations = 1.0 ----------------------------------------------- Non-local corr. energy = 0.30616848 Ry ----------------------------------------------- total cpu time spent up to now is 95.5 secs total energy = -492.54262652 Ry estimated scf accuracy < 0.00000090 Ry iteration # 14 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 126 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 131636 MiB available memory on the node where the printing process lives ------------------ ethr = 2.89E-09, avg # of iterations = 4.0 ----------------------------------------------- Non-local corr. energy = 0.30617586 Ry ----------------------------------------------- total cpu time spent up to now is 96.2 secs total energy = -492.54262684 Ry estimated scf accuracy < 0.00000002 Ry iteration # 15 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 126 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 131637 MiB available memory on the node where the printing process lives ------------------ ethr = 1.44E-10, avg # of iterations = 5.7 ----------------------------------------------- Non-local corr. energy = 0.30616114 Ry ----------------------------------------------- total cpu time spent up to now is 97.1 secs total energy = -492.54262675 Ry estimated scf accuracy < 0.00000022 Ry iteration # 16 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 126 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 131637 MiB available memory on the node where the printing process lives ------------------ ethr = 1.44E-10, avg # of iterations = 4.6 ----------------------------------------------- Non-local corr. energy = 0.30616192 Ry ----------------------------------------------- total cpu time spent up to now is 97.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5743 PWs) bands (ev): -16.2823 -9.0984 -2.7279 -2.7279 -2.7279 3.0792 3.0792 3.0792 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000 0.0000 0.1258 ( 5682 PWs) bands (ev): -16.2695 -9.1051 -2.8206 -2.7061 -2.7061 2.8582 3.0439 3.0439 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000 0.0000 0.2515 ( 5694 PWs) bands (ev): -16.2381 -9.1230 -3.0268 -2.6522 -2.6522 2.3978 2.9560 2.9560 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000 0.0000 0.3773 ( 5714 PWs) bands (ev): -16.2063 -9.1433 -3.2110 -2.5965 -2.5965 2.0053 2.8644 2.8644 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000 0.0000-0.5031 ( 5702 PWs) bands (ev): -16.1929 -9.1525 -3.2816 -2.5729 -2.5729 1.8566 2.8254 2.8254 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000 0.1258 0.1258 ( 5685 PWs) bands (ev): -16.2569 -9.1080 -2.8628 -2.7531 -2.6853 2.7237 2.9907 3.0176 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000 0.1258 0.2515 ( 5709 PWs) bands (ev): -16.2263 -9.1165 -3.0568 -2.7573 -2.6343 2.3928 2.9077 2.9513 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000 0.1258 0.3773 ( 5723 PWs) bands (ev): -16.1951 -9.1272 -3.2463 -2.7456 -2.5817 2.1013 2.8246 2.8811 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000 0.1258-0.5031 ( 5698 PWs) bands (ev): -16.1820 -9.1323 -3.3194 -2.7411 -2.5593 1.9918 2.7877 2.8508 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000 0.2515 0.2515 ( 5700 PWs) bands (ev): -16.1972 -9.1015 -3.1667 -2.9544 -2.5904 2.3501 2.8228 2.9380 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000 0.2515 0.3773 ( 5721 PWs) bands (ev): -16.1678 -9.0876 -3.3369 -3.0696 -2.5453 2.2986 2.7493 2.9216 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000 0.2515-0.5031 ( 5716 PWs) bands (ev): -16.1555 -9.0823 -3.4135 -3.1062 -2.5263 2.2833 2.7136 2.9138 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000 0.3773 0.3773 ( 5684 PWs) bands (ev): -16.1402 -9.0475 -3.4445 -3.3445 -2.5083 2.4670 2.6926 2.9624 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000 0.3773-0.5031 ( 5712 PWs) bands (ev): -16.1286 -9.0307 -3.5114 -3.4288 -2.4928 2.5433 2.6611 2.9794 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000-0.5031-0.5031 ( 5712 PWs) bands (ev): -16.1174 -9.0088 -3.5530 -3.5530 -2.4787 2.6453 2.6453 3.0074 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.1258 0.1258 0.1258 ( 5713 PWs) bands (ev): -16.2446 -9.1078 -2.8386 -2.8386 -2.7079 2.6695 2.9466 2.9466 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.1258 0.1258 0.2515 ( 5705 PWs) bands (ev): -16.2145 -9.1086 -3.0634 -2.7784 -2.7265 2.4323 2.8372 2.9105 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.1258 0.1258 0.3773 ( 5710 PWs) bands (ev): -16.1840 -9.1113 -3.2676 -2.7456 -2.7159 2.1876 2.7237 2.9128 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.1258 0.1258-0.5031 ( 5690 PWs) bands (ev): -16.1712 -9.1131 -3.3460 -2.7550 -2.6893 2.0938 2.6755 2.9134 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.1258 0.2515 0.2515 ( 5714 PWs) bands (ev): -16.1860 -9.0902 -3.1373 -2.9719 -2.7254 2.4296 2.7543 2.8275 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.1258 0.2515 0.3773 ( 5713 PWs) bands (ev): -16.1570 -9.0727 -3.3269 -3.0577 -2.6902 2.3400 2.6271 2.8830 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.1258 0.2515-0.5031 ( 5710 PWs) bands (ev): -16.1449 -9.0658 -3.4136 -3.0826 -2.6718 2.3037 2.5605 2.9214 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.1258 0.3773 0.3773 ( 5709 PWs) bands (ev): -16.1297 -9.0335 -3.4106 -3.3302 -2.6476 2.4152 2.5975 2.8499 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.1258 0.3773-0.5031 ( 5732 PWs) bands (ev): -16.1182 -9.0171 -3.4861 -3.3962 -2.6288 2.4760 2.5261 2.8633 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.1258-0.5031-0.5031 ( 5716 PWs) bands (ev): -16.1071 -8.9964 -3.5175 -3.5175 -2.6105 2.5390 2.5390 2.8155 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.2515 0.2515 0.2515 ( 5692 PWs) bands (ev): -16.1586 -9.0632 -3.0637 -3.0637 -2.9772 2.5863 2.5863 2.6053 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.2515 0.2515 0.3773 ( 5715 PWs) bands (ev): -16.1308 -9.0363 -3.3133 -3.0441 -2.9864 2.3935 2.4146 2.7460 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.2515 0.2515-0.5031 ( 5728 PWs) bands (ev): -16.1191 -9.0253 -3.4167 -3.0658 -2.9532 2.3202 2.3424 2.8017 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.2515 0.3773 0.3773 ( 5731 PWs) bands (ev): -16.1042 -8.9993 -3.3256 -3.2968 -2.9597 2.2691 2.3680 2.6134 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.2515 0.3773-0.5031 ( 5728 PWs) bands (ev): -16.0931 -8.9838 -3.4239 -3.3147 -2.9349 2.2464 2.3007 2.5760 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.2515-0.5031-0.5031 ( 5716 PWs) bands (ev): -16.0822 -8.9663 -3.4283 -3.4283 -2.9087 2.2842 2.2842 2.4093 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.3773 0.3773 0.3773 ( 5728 PWs) bands (ev): -16.0784 -8.9645 -3.2738 -3.2354 -3.2354 2.1381 2.1381 2.3776 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.3773 0.3773-0.5031 ( 5720 PWs) bands (ev): -16.0676 -8.9499 -3.3601 -3.2478 -3.1964 2.0424 2.1121 2.2554 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.3773-0.5031-0.5031 ( 5740 PWs) bands (ev): -16.0569 -8.9357 -3.3332 -3.3332 -3.1837 2.0310 2.0310 2.0592 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k =-0.5031-0.5031-0.5031 ( 5832 PWs) bands (ev): -16.0464 -8.9228 -3.2919 -3.2919 -3.2919 1.9261 1.9261 1.9261 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 highest occupied level (ev): 3.0792 ! total energy = -492.54262680 Ry total all-electron energy = -16494.379748 Ry estimated scf accuracy < 4.9E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -4.10816349 Ry hartree contribution = 9.88280511 Ry xc contribution = -28.22419000 Ry ewald contribution = -60.67912146 Ry one-center paw contrib. = -409.41395696 Ry -> PAW hartree energy AE = 25.66638915 Ry -> PAW hartree energy PS = -25.55190116 Ry -> PAW xc energy AE = -381.23064976 Ry -> PAW xc energy PS = 20.77927641 Ry -> total E_H with PAW = 9.99729310 Ry -> total E_XC with PAW = -388.67556335 Ry convergence has been achieved in 16 iterations ----------------------------------------------- Non-local corr. energy = 0.30616192 Ry ----------------------------------------------- Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 The non-local contrib. to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 The ionic contribution to forces atom 1 type 1 force = -0.00000000 -0.00000000 -0.00000000 atom 2 type 2 force = -0.00000000 -0.00000000 -0.00000000 The local contribution to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 The core correction contribution to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = -0.00000000 -0.00000000 -0.00000000 The Hubbard contrib. to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 The SCF correction term to forces atom 1 type 1 force = -0.00000000 -0.00000000 0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 -0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 Computing stress (Cartesian axis) and pressure ----------------------------------------------- Non-local corr. energy = 0.30616192 Ry ----------------------------------------------- total stress (Ry/bohr**3) (kbar) P= -0.02 -0.00000012 0.00000000 0.00000000 -0.02 0.00 0.00 0.00000000 -0.00000012 0.00000000 0.00 -0.02 0.00 0.00000000 0.00000000 -0.00000012 0.00 0.00 -0.02 kinetic stress (kbar) 5621.13 0.00 0.00 0.00 5621.13 0.00 0.00 0.00 5621.13 local stress (kbar) -3209.76 0.00 -0.00 0.00 -3209.76 -0.00 -0.00 -0.00 -3209.76 nonloc. stress (kbar) 4678.48 0.00 0.00 0.00 4678.48 0.00 0.00 0.00 4678.48 hartree stress (kbar) 1043.54 -0.00 0.00 -0.00 1043.54 0.00 0.00 0.00 1043.54 exc-cor stress (kbar) 3311.00 0.00 0.00 0.00 3311.00 0.00 0.00 0.00 3311.00 corecor stress (kbar) -5068.74 0.00 -0.00 0.00 -5068.74 -0.00 -0.00 -0.00 -5068.74 ewald stress (kbar) -6407.19 -0.00 -0.00 -0.00 -6407.19 -0.00 -0.00 -0.00 -6407.19 hubbard stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 DFT-D stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 XDM stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 dft-nl stress (kbar) 31.51 -0.00 0.00 -0.00 31.51 -0.00 0.00 -0.00 31.51 TS-vdW stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 MDB stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3D-RISM stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 Energy error = 9.1E-06 Ry Gradient error = 0.0E+00 Ry/Bohr Cell gradient error = 1.8E-02 kbar ibrav = 1 celldm(1) = 7.74389268 Input lattice vectors: 0.99391015 0.00000000 0.00000000 0.00000000 0.99391015 0.00000000 0.00000000 0.00000000 0.99391015 New lattice vectors in INITIAL alat: 0.99391015 0.00000000 0.00000000 0.00000000 0.99391015 0.00000000 0.00000000 0.00000000 0.99391015 New lattice vectors in NEW alat (for information only): 1.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 1.00000000 Discrepancy in bohr = 0.000000 0.000000 0.000000 bfgs converged in 6 scf cycles and 5 bfgs steps (criteria: energy < 1.0E-04 Ry, force < 1.0E-03 Ry/Bohr, cell < 5.0E-01 kbar) End of BFGS Geometry Optimization Final enthalpy = -492.5426267981 Ry File /scratch100/nuritman/3266283.power9.tau.ac.il/scf.bfgs deleted, as requested Begin final coordinates new unit-cell volume = 464.38478 a.u.^3 ( 68.81472 Ang^3 ) density = 4.05394 g/cm^3 CELL_PARAMETERS (alat= 7.79134080) 0.993910147 0.000000000 0.000000000 0.000000000 0.993910147 0.000000000 0.000000000 0.000000000 0.993910147 ATOMIC_POSITIONS (crystal) Cs 0.0000000000 0.0000000000 0.0000000000 Cl 0.5000000000 0.5000000000 0.5000000000 End final coordinates Writing config-only to output data dir /scratch100/nuritman/3266283.power9.tau.ac.il/scf.save/ Final scf calculation at the relaxed structure. The G-vectors are recalculated for the final unit cell Results may differ from those at the preceding step. Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 238 95 27 11094 2813 441 Max 239 96 28 11097 2816 446 Sum 3809 1533 437 177509 45025 7075 Using Slab Decomposition Title: CsCl_pm3m bravais-lattice index = 1 lattice parameter (alat) = 7.7913 a.u. unit-cell volume = 464.3848 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 16.00 number of Kohn-Sham states= 8 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 800.0000 Ry scf convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing press convergence thresh. = 5.0E-01 Exchange-correlation= VDW-DF2-B86R ( 1 4 26 0 2 0 0) celldm(1)= 7.791341 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 0.993910 0.000000 0.000000 ) a(2) = ( 0.000000 0.993910 0.000000 ) a(3) = ( 0.000000 0.000000 0.993910 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.006127 0.000000 0.000000 ) b(2) = ( 0.000000 1.006127 0.000000 ) b(3) = ( 0.000000 0.000000 1.006127 ) PseudoPot. # 1 for Cs read from file: /a/home/cc/tree/taucc/chemist/nuritman/pseudo/Cs.pbe-spn-kjpaw_psl.1.0.0.UPF MD5 check sum: b82c75cc2e1f4ff73b6412cffeb9c584 Pseudo is Projector augmented-wave + core cor, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.6.4.1 Shape of augmentation charge: PSQ Using radial grid of 1251 points, 9 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 2 l(7) = 2 l(8) = 3 l(9) = 3 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Cl read from file: /a/home/cc/tree/taucc/chemist/nuritman/pseudo/Cl.pbe-nl-kjpaw_psl.1.0.0.UPF MD5 check sum: daecd58dfbed9f74c5ea20c0112c952a Pseudo is Projector augmented-wave + core cor, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.6.3 Shape of augmentation charge: PSQ Using radial grid of 1157 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Cs 9.00 133.00000 Cs( 1.00) Cl 7.00 35.00000 Cl( 1.00) 48 Sym. Ops., with inversion, 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 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cart. axis [1,0,1] cryst. s( 9) = ( 0 0 1 ) ( 0 -1 0 ) ( 1 0 0 ) cart. s( 9) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 10 180 deg rotation - cart. axis [-1,0,1] cryst. s(10) = ( 0 0 -1 ) ( 0 -1 0 ) ( -1 0 0 ) cart. s(10) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 11 90 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 0 0 -1 ) ( 0 1 0 ) ( 1 0 0 ) cart. s(11) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 12 90 deg rotation - cart. axis [0,-1,0] cryst. s(12) = ( 0 0 1 ) ( 0 1 0 ) ( -1 0 0 ) cart. s(12) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 13 180 deg rotation - cart. axis [0,1,1] cryst. s(13) = ( -1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 14 180 deg rotation - cart. axis [0,1,-1] cryst. s(14) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s(14) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 15 90 deg rotation - cart. axis [-1,0,0] cryst. s(15) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s(15) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 16 90 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( 1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s(16) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 17 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(17) = ( 0 0 1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s(17) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 18 120 deg rotation - cart. axis [-1,1,1] cryst. s(18) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s(18) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 19 120 deg rotation - cart. axis [1,1,-1] cryst. s(19) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s(19) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 20 120 deg rotation - cart. axis [1,-1,1] cryst. s(20) = ( 0 0 1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s(20) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 21 120 deg rotation - cart. axis [1,1,1] cryst. s(21) = ( 0 1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s(21) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 22 120 deg rotation - cart. axis [-1,1,-1] cryst. s(22) = ( 0 -1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(22) = ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 23 120 deg rotation - cart. axis [1,-1,-1] cryst. s(23) = ( 0 -1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(23) = ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 24 120 deg rotation - cart. axis [-1,-1,1] cryst. s(24) = ( 0 1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(24) = ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 25 inversion cryst. s(25) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(25) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 26 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(26) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(26) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 27 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(27) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(27) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 28 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(28) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(28) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 29 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(29) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(29) = ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 30 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(30) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(30) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 31 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(31) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(31) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 32 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(32) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(32) = ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 33 inv. 180 deg rotation - cart. axis [1,0,1] cryst. s(33) = ( 0 0 -1 ) ( 0 1 0 ) ( -1 0 0 ) cart. s(33) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 34 inv. 180 deg rotation - cart. axis [-1,0,1] cryst. s(34) = ( 0 0 1 ) ( 0 1 0 ) ( 1 0 0 ) cart. s(34) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 35 inv. 90 deg rotation - cart. axis [0,1,0] cryst. s(35) = ( 0 0 1 ) ( 0 -1 0 ) ( -1 0 0 ) cart. s(35) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 36 inv. 90 deg rotation - cart. axis [0,-1,0] cryst. s(36) = ( 0 0 -1 ) ( 0 -1 0 ) ( 1 0 0 ) cart. s(36) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 37 inv. 180 deg rotation - cart. axis [0,1,1] cryst. s(37) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s(37) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 38 inv. 180 deg rotation - cart. axis [0,1,-1] cryst. s(38) = ( 1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(38) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 39 inv. 90 deg rotation - cart. axis [-1,0,0] cryst. s(39) = ( -1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s(39) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 40 inv. 90 deg rotation - cart. axis [1,0,0] cryst. s(40) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s(40) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 41 inv. 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(41) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s(41) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 42 inv. 120 deg rotation - cart. axis [-1,1,1] cryst. s(42) = ( 0 0 1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s(42) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 43 inv. 120 deg rotation - cart. axis [1,1,-1] cryst. s(43) = ( 0 0 1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s(43) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 44 inv. 120 deg rotation - cart. axis [1,-1,1] cryst. s(44) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s(44) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 45 inv. 120 deg rotation - cart. axis [1,1,1] cryst. s(45) = ( 0 -1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(45) = ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 46 inv. 120 deg rotation - cart. axis [-1,1,-1] cryst. s(46) = ( 0 1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(46) = ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 47 inv. 120 deg rotation - cart. axis [1,-1,-1] cryst. s(47) = ( 0 1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(47) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 48 inv. 120 deg rotation - cart. axis [-1,-1,1] cryst. s(48) = ( 0 -1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s(48) = ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) point group O_h (m-3m) there are 10 classes the character table: E 8C3 3C2 6C4 6C2' i 8S6 3s_h 6S4 6s_d A_1g 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 A_2g 1.00 1.00 1.00 -1.00 -1.00 1.00 1.00 1.00 -1.00 -1.00 E_g 2.00 -1.00 2.00 0.00 0.00 2.00 -1.00 2.00 0.00 0.00 T_1g 3.00 0.00 -1.00 1.00 -1.00 3.00 0.00 -1.00 1.00 -1.00 T_2g 3.00 0.00 -1.00 -1.00 1.00 3.00 0.00 -1.00 -1.00 1.00 A_1u 1.00 1.00 1.00 1.00 1.00 -1.00 -1.00 -1.00 -1.00 -1.00 A_2u 1.00 1.00 1.00 -1.00 -1.00 -1.00 -1.00 -1.00 1.00 1.00 E_u 2.00 -1.00 2.00 0.00 0.00 -2.00 1.00 -2.00 0.00 0.00 T_1u 3.00 0.00 -1.00 1.00 -1.00 -3.00 0.00 1.00 -1.00 1.00 T_2u 3.00 0.00 -1.00 -1.00 1.00 -3.00 0.00 1.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity 8C3 17 19 20 18 24 21 22 23 120 deg rotation - cart. axis [-1,-1,-1] 3C2 2 4 3 180 deg rotation - cart. axis [0,0,1] 6C4 7 8 15 16 12 11 90 deg rotation - cart. axis [0,0,-1] 6C2' 5 6 14 13 10 9 180 deg rotation - cart. axis [1,1,0] i 25 inversion 8S6 41 43 44 42 48 45 46 47 inv. 120 deg rotation - cart. axis [-1,-1,-1] 3s_h 26 28 27 inv. 180 deg rotation - cart. axis [0,0,1] 6S4 31 32 39 40 36 35 inv. 90 deg rotation - cart. axis [0,0,-1] 6s_d 29 30 38 37 34 33 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes site n. atom positions (alat units) 1 Cs tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Cl tau( 2) = ( 0.4969551 0.4969551 0.4969551 ) Crystallographic axes site n. atom positions (cryst. coord.) 1 Cs tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Cl tau( 2) = ( 0.5000000 0.5000000 0.5000000 ) number of k points= 35 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039062 k( 2) = ( 0.0000000 0.0000000 0.1257659), wk = 0.0234375 k( 3) = ( 0.0000000 0.0000000 0.2515318), wk = 0.0234375 k( 4) = ( 0.0000000 0.0000000 0.3772977), wk = 0.0234375 k( 5) = ( 0.0000000 0.0000000 -0.5030636), wk = 0.0117188 k( 6) = ( 0.0000000 0.1257659 0.1257659), wk = 0.0468750 k( 7) = ( 0.0000000 0.1257659 0.2515318), wk = 0.0937500 k( 8) = ( 0.0000000 0.1257659 0.3772977), wk = 0.0937500 k( 9) = ( 0.0000000 0.1257659 -0.5030636), wk = 0.0468750 k( 10) = ( 0.0000000 0.2515318 0.2515318), wk = 0.0468750 k( 11) = ( 0.0000000 0.2515318 0.3772977), wk = 0.0937500 k( 12) = ( 0.0000000 0.2515318 -0.5030636), wk = 0.0468750 k( 13) = ( 0.0000000 0.3772977 0.3772977), wk = 0.0468750 k( 14) = ( 0.0000000 0.3772977 -0.5030636), wk = 0.0468750 k( 15) = ( 0.0000000 -0.5030636 -0.5030636), wk = 0.0117188 k( 16) = ( 0.1257659 0.1257659 0.1257659), wk = 0.0312500 k( 17) = ( 0.1257659 0.1257659 0.2515318), wk = 0.0937500 k( 18) = ( 0.1257659 0.1257659 0.3772977), wk = 0.0937500 k( 19) = ( 0.1257659 0.1257659 -0.5030636), wk = 0.0468750 k( 20) = ( 0.1257659 0.2515318 0.2515318), wk = 0.0937500 k( 21) = ( 0.1257659 0.2515318 0.3772977), wk = 0.1875000 k( 22) = ( 0.1257659 0.2515318 -0.5030636), wk = 0.0937500 k( 23) = ( 0.1257659 0.3772977 0.3772977), wk = 0.0937500 k( 24) = ( 0.1257659 0.3772977 -0.5030636), wk = 0.0937500 k( 25) = ( 0.1257659 -0.5030636 -0.5030636), wk = 0.0234375 k( 26) = ( 0.2515318 0.2515318 0.2515318), wk = 0.0312500 k( 27) = ( 0.2515318 0.2515318 0.3772977), wk = 0.0937500 k( 28) = ( 0.2515318 0.2515318 -0.5030636), wk = 0.0468750 k( 29) = ( 0.2515318 0.3772977 0.3772977), wk = 0.0937500 k( 30) = ( 0.2515318 0.3772977 -0.5030636), wk = 0.0937500 k( 31) = ( 0.2515318 -0.5030636 -0.5030636), wk = 0.0234375 k( 32) = ( 0.3772977 0.3772977 0.3772977), wk = 0.0312500 k( 33) = ( 0.3772977 0.3772977 -0.5030636), wk = 0.0468750 k( 34) = ( 0.3772977 -0.5030636 -0.5030636), wk = 0.0234375 k( 35) = ( -0.5030636 -0.5030636 -0.5030636), wk = 0.0039062 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039062 k( 2) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0234375 k( 3) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0234375 k( 4) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0234375 k( 5) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0117188 k( 6) = ( 0.0000000 0.1250000 0.1250000), wk = 0.0468750 k( 7) = ( 0.0000000 0.1250000 0.2500000), wk = 0.0937500 k( 8) = ( 0.0000000 0.1250000 0.3750000), wk = 0.0937500 k( 9) = ( 0.0000000 0.1250000 -0.5000000), wk = 0.0468750 k( 10) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0468750 k( 11) = ( 0.0000000 0.2500000 0.3750000), wk = 0.0937500 k( 12) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0468750 k( 13) = ( 0.0000000 0.3750000 0.3750000), wk = 0.0468750 k( 14) = ( 0.0000000 0.3750000 -0.5000000), wk = 0.0468750 k( 15) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0117188 k( 16) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0312500 k( 17) = ( 0.1250000 0.1250000 0.2500000), wk = 0.0937500 k( 18) = ( 0.1250000 0.1250000 0.3750000), wk = 0.0937500 k( 19) = ( 0.1250000 0.1250000 -0.5000000), wk = 0.0468750 k( 20) = ( 0.1250000 0.2500000 0.2500000), wk = 0.0937500 k( 21) = ( 0.1250000 0.2500000 0.3750000), wk = 0.1875000 k( 22) = ( 0.1250000 0.2500000 -0.5000000), wk = 0.0937500 k( 23) = ( 0.1250000 0.3750000 0.3750000), wk = 0.0937500 k( 24) = ( 0.1250000 0.3750000 -0.5000000), wk = 0.0937500 k( 25) = ( 0.1250000 -0.5000000 -0.5000000), wk = 0.0234375 k( 26) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0312500 k( 27) = ( 0.2500000 0.2500000 0.3750000), wk = 0.0937500 k( 28) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0468750 k( 29) = ( 0.2500000 0.3750000 0.3750000), wk = 0.0937500 k( 30) = ( 0.2500000 0.3750000 -0.5000000), wk = 0.0937500 k( 31) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0234375 k( 32) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0312500 k( 33) = ( 0.3750000 0.3750000 -0.5000000), wk = 0.0468750 k( 34) = ( 0.3750000 -0.5000000 -0.5000000), wk = 0.0234375 k( 35) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0039062 Dense grid: 177509 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 45025 G-vectors FFT dimensions: ( 45, 45, 45) Dynamical RAM for wfc: 0.04 MB Dynamical RAM for wfc (w. buffer): 0.81 MB Dynamical RAM for str. fact: 0.34 MB Dynamical RAM for local pot: 0.17 MB Dynamical RAM for nlocal pot: 0.22 MB Dynamical RAM for qrad: 27.22 MB Dynamical RAM for rho,v,vnew: 1.10 MB Dynamical RAM for rhoin: 0.37 MB Dynamical RAM for rho*nmix: 2.71 MB Dynamical RAM for G-vectors: 0.66 MB Dynamical RAM for h,s,v(r/c): 0.01 MB Dynamical RAM for : 0.01 MB Dynamical RAM for psi: 0.09 MB Dynamical RAM for hpsi: 0.09 MB Dynamical RAM for spsi: 0.09 MB Dynamical RAM for wfcinit/wfcrot: 0.10 MB Dynamical RAM for addusdens: 49.95 MB Dynamical RAM for addusforce: 49.96 MB Dynamical RAM for addusstress: 52.11 MB Estimated static dynamical RAM per process > 32.39 MB Estimated max dynamical RAM per process > 87.20 MB Estimated total dynamical RAM > 2.68 GB Initial potential from superposition of free atoms starting charge 15.9604, renormalised to 16.0000 ----------------------------------------------- Non-local corr. energy = 0.29660272 Ry ----------------------------------------------- Starting wfcs are 9 randomized atomic wfcs Checking if some PAW data can be deallocated... PAW data deallocated on 16 nodes for type: 1 PAW data deallocated on 16 nodes for type: 2 total cpu time spent up to now is 104.4 secs Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 137 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 131236 MiB available memory on the node where the printing process lives ------------------ c_bands: 4 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 5 eigenvalues not converged ethr = 1.00E-06, avg # of iterations = 20.4 ----------------------------------------------- Non-local corr. energy = 0.30655748 Ry ----------------------------------------------- total cpu time spent up to now is 106.0 secs total energy = -492.51305821 Ry estimated scf accuracy < 0.07449023 Ry iteration # 2 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 140 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 131173 MiB available memory on the node where the printing process lives ------------------ ethr = 4.66E-04, avg # of iterations = 2.1 ----------------------------------------------- Non-local corr. energy = 0.30474193 Ry ----------------------------------------------- total cpu time spent up to now is 106.7 secs total energy = -492.53709706 Ry estimated scf accuracy < 0.02529480 Ry iteration # 3 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 140 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 131170 MiB available memory on the node where the printing process lives ------------------ ethr = 1.58E-04, avg # of iterations = 3.8 ----------------------------------------------- Non-local corr. energy = 0.30548424 Ry ----------------------------------------------- total cpu time spent up to now is 107.5 secs total energy = -492.54128671 Ry estimated scf accuracy < 0.00112493 Ry iteration # 4 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 140 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 131167 MiB available memory on the node where the printing process lives ------------------ ethr = 7.03E-06, avg # of iterations = 5.7 ----------------------------------------------- Non-local corr. energy = 0.30637955 Ry ----------------------------------------------- total cpu time spent up to now is 108.3 secs total energy = -492.54235351 Ry estimated scf accuracy < 0.00078069 Ry iteration # 5 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 140 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 131164 MiB available memory on the node where the printing process lives ------------------ ethr = 4.88E-06, avg # of iterations = 3.5 ----------------------------------------------- Non-local corr. energy = 0.30623312 Ry ----------------------------------------------- total cpu time spent up to now is 109.0 secs total energy = -492.54258832 Ry estimated scf accuracy < 0.00002019 Ry iteration # 6 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 141 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 131164 MiB available memory on the node where the printing process lives ------------------ ethr = 1.26E-07, avg # of iterations = 6.4 ----------------------------------------------- Non-local corr. energy = 0.30624375 Ry ----------------------------------------------- total cpu time spent up to now is 109.9 secs total energy = -492.54261977 Ry estimated scf accuracy < 0.00000397 Ry iteration # 7 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 141 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 131160 MiB available memory on the node where the printing process lives ------------------ ethr = 2.48E-08, avg # of iterations = 4.0 ----------------------------------------------- Non-local corr. energy = 0.30617953 Ry ----------------------------------------------- total cpu time spent up to now is 110.6 secs total energy = -492.54261890 Ry estimated scf accuracy < 0.00000484 Ry iteration # 8 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 141 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 131158 MiB available memory on the node where the printing process lives ------------------ ethr = 2.48E-08, avg # of iterations = 3.0 ----------------------------------------------- Non-local corr. energy = 0.30616000 Ry ----------------------------------------------- total cpu time spent up to now is 111.3 secs total energy = -492.54261860 Ry estimated scf accuracy < 0.00000246 Ry iteration # 9 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 141 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 131156 MiB available memory on the node where the printing process lives ------------------ ethr = 1.54E-08, avg # of iterations = 3.7 ----------------------------------------------- Non-local corr. energy = 0.30615941 Ry ----------------------------------------------- total cpu time spent up to now is 112.1 secs total energy = -492.54261928 Ry estimated scf accuracy < 0.00000046 Ry iteration # 10 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 141 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 131155 MiB available memory on the node where the printing process lives ------------------ ethr = 2.86E-09, avg # of iterations = 4.6 ----------------------------------------------- Non-local corr. energy = 0.30619681 Ry ----------------------------------------------- total cpu time spent up to now is 112.8 secs total energy = -492.54261923 Ry estimated scf accuracy < 0.00000052 Ry iteration # 11 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 141 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 131154 MiB available memory on the node where the printing process lives ------------------ ethr = 2.86E-09, avg # of iterations = 4.3 ----------------------------------------------- Non-local corr. energy = 0.30617246 Ry ----------------------------------------------- total cpu time spent up to now is 113.6 secs total energy = -492.54261928 Ry estimated scf accuracy < 0.00000085 Ry iteration # 12 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 141 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 131156 MiB available memory on the node where the printing process lives ------------------ ethr = 2.86E-09, avg # of iterations = 2.1 ----------------------------------------------- Non-local corr. energy = 0.30615543 Ry ----------------------------------------------- total cpu time spent up to now is 114.3 secs total energy = -492.54261926 Ry estimated scf accuracy < 0.00000020 Ry iteration # 13 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 141 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 131155 MiB available memory on the node where the printing process lives ------------------ ethr = 1.25E-09, avg # of iterations = 4.0 ----------------------------------------------- Non-local corr. energy = 0.30616400 Ry ----------------------------------------------- total cpu time spent up to now is 115.0 secs total energy = -492.54261934 Ry estimated scf accuracy < 0.00000008 Ry iteration # 14 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 141 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 131154 MiB available memory on the node where the printing process lives ------------------ ethr = 4.78E-10, avg # of iterations = 2.1 ----------------------------------------------- Non-local corr. energy = 0.30616808 Ry ----------------------------------------------- total cpu time spent up to now is 115.7 secs total energy = -492.54261937 Ry estimated scf accuracy < 0.00000006 Ry iteration # 15 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 141 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 131154 MiB available memory on the node where the printing process lives ------------------ ethr = 4.06E-10, avg # of iterations = 3.7 ----------------------------------------------- Non-local corr. energy = 0.30616597 Ry ----------------------------------------------- total cpu time spent up to now is 116.5 secs total energy = -492.54261937 Ry estimated scf accuracy < 0.00000015 Ry iteration # 16 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 141 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 131155 MiB available memory on the node where the printing process lives ------------------ ethr = 4.06E-10, avg # of iterations = 1.0 ----------------------------------------------- Non-local corr. energy = 0.30616607 Ry ----------------------------------------------- total cpu time spent up to now is 117.1 secs total energy = -492.54261937 Ry estimated scf accuracy < 0.00000012 Ry iteration # 17 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 141 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 131155 MiB available memory on the node where the printing process lives ------------------ ethr = 4.06E-10, avg # of iterations = 1.0 ----------------------------------------------- Non-local corr. energy = 0.30616527 Ry ----------------------------------------------- total cpu time spent up to now is 117.8 secs total energy = -492.54261935 Ry estimated scf accuracy < 0.00000011 Ry iteration # 18 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 141 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 131154 MiB available memory on the node where the printing process lives ------------------ ethr = 4.06E-10, avg # of iterations = 1.0 ----------------------------------------------- Non-local corr. energy = 0.30615249 Ry ----------------------------------------------- total cpu time spent up to now is 118.5 secs total energy = -492.54261929 Ry estimated scf accuracy < 0.00000009 Ry iteration # 19 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 141 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 131156 MiB available memory on the node where the printing process lives ------------------ ethr = 4.06E-10, avg # of iterations = 5.2 ----------------------------------------------- Non-local corr. energy = 0.30615007 Ry ----------------------------------------------- total cpu time spent up to now is 119.3 secs total energy = -492.54261945 Ry estimated scf accuracy < 0.00000032 Ry iteration # 20 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 141 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 131155 MiB available memory on the node where the printing process lives ------------------ ethr = 4.06E-10, avg # of iterations = 1.0 ----------------------------------------------- Non-local corr. energy = 0.30616511 Ry ----------------------------------------------- total cpu time spent up to now is 119.9 secs total energy = -492.54261921 Ry estimated scf accuracy < 0.00000032 Ry iteration # 21 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 141 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 131154 MiB available memory on the node where the printing process lives ------------------ ethr = 4.06E-10, avg # of iterations = 5.4 ----------------------------------------------- Non-local corr. energy = 0.30616238 Ry ----------------------------------------------- total cpu time spent up to now is 120.7 secs total energy = -492.54261932 Ry estimated scf accuracy < 0.00000005 Ry iteration # 22 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 141 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 131154 MiB available memory on the node where the printing process lives ------------------ ethr = 3.25E-10, avg # of iterations = 2.1 ----------------------------------------------- Non-local corr. energy = 0.30615962 Ry ----------------------------------------------- total cpu time spent up to now is 121.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5575 PWs) bands (ev): -16.2824 -9.0981 -2.7279 -2.7279 -2.7279 3.0795 3.0795 3.0795 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000 0.0000 0.1258 ( 5602 PWs) bands (ev): -16.2696 -9.1048 -2.8206 -2.7061 -2.7061 2.8584 3.0441 3.0441 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000 0.0000 0.2515 ( 5606 PWs) bands (ev): -16.2382 -9.1227 -3.0268 -2.6523 -2.6523 2.3981 2.9562 2.9562 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000 0.0000 0.3773 ( 5586 PWs) bands (ev): -16.2063 -9.1430 -3.2110 -2.5966 -2.5966 2.0055 2.8647 2.8647 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000 0.0000-0.5031 ( 5622 PWs) bands (ev): -16.1930 -9.1522 -3.2816 -2.5729 -2.5729 1.8568 2.8257 2.8257 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000 0.1258 0.1258 ( 5583 PWs) bands (ev): -16.2570 -9.1077 -2.8629 -2.7531 -2.6854 2.7240 2.9910 3.0178 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000 0.1258 0.2515 ( 5604 PWs) bands (ev): -16.2263 -9.1162 -3.0569 -2.7574 -2.6344 2.3930 2.9079 2.9516 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000 0.1258 0.3773 ( 5613 PWs) bands (ev): -16.1951 -9.1268 -3.2463 -2.7457 -2.5817 2.1015 2.8249 2.8813 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000 0.1258-0.5031 ( 5622 PWs) bands (ev): -16.1821 -9.1319 -3.3195 -2.7412 -2.5594 1.9920 2.7880 2.8511 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000 0.2515 0.2515 ( 5574 PWs) bands (ev): -16.1973 -9.1011 -3.1668 -2.9544 -2.5904 2.3503 2.8231 2.9383 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000 0.2515 0.3773 ( 5597 PWs) bands (ev): -16.1679 -9.0873 -3.3369 -3.0697 -2.5454 2.2988 2.7495 2.9219 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000 0.2515-0.5031 ( 5590 PWs) bands (ev): -16.1555 -9.0820 -3.4135 -3.1063 -2.5264 2.2835 2.7138 2.9141 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000 0.3773 0.3773 ( 5580 PWs) bands (ev): -16.1402 -9.0472 -3.4445 -3.3445 -2.5084 2.4673 2.6928 2.9627 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000 0.3773-0.5031 ( 5602 PWs) bands (ev): -16.1287 -9.0304 -3.5114 -3.4289 -2.4928 2.5435 2.6613 2.9797 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000-0.5031-0.5031 ( 5656 PWs) bands (ev): -16.1174 -9.0085 -3.5531 -3.5531 -2.4788 2.6455 2.6455 3.0076 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.1258 0.1258 0.1258 ( 5593 PWs) bands (ev): -16.2447 -9.1075 -2.8386 -2.8386 -2.7079 2.6697 2.9469 2.9469 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.1258 0.1258 0.2515 ( 5621 PWs) bands (ev): -16.2146 -9.1083 -3.0635 -2.7785 -2.7265 2.4325 2.8375 2.9107 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.1258 0.1258 0.3773 ( 5606 PWs) bands (ev): -16.1841 -9.1110 -3.2677 -2.7457 -2.7160 2.1878 2.7240 2.9131 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.1258 0.1258-0.5031 ( 5596 PWs) bands (ev): -16.1713 -9.1128 -3.3460 -2.7550 -2.6894 2.0940 2.6757 2.9137 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.1258 0.2515 0.2515 ( 5601 PWs) bands (ev): -16.1861 -9.0899 -3.1373 -2.9720 -2.7255 2.4298 2.7545 2.8278 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.1258 0.2515 0.3773 ( 5606 PWs) bands (ev): -16.1571 -9.0724 -3.3269 -3.0578 -2.6903 2.3402 2.6274 2.8832 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.1258 0.2515-0.5031 ( 5606 PWs) bands (ev): -16.1450 -9.0655 -3.4136 -3.0827 -2.6718 2.3040 2.5607 2.9217 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.1258 0.3773 0.3773 ( 5599 PWs) bands (ev): -16.1297 -9.0332 -3.4107 -3.3303 -2.6476 2.4154 2.5977 2.8502 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.1258 0.3773-0.5031 ( 5618 PWs) bands (ev): -16.1183 -9.0167 -3.4861 -3.3962 -2.6289 2.4762 2.5264 2.8635 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.1258-0.5031-0.5031 ( 5624 PWs) bands (ev): -16.1072 -8.9961 -3.5176 -3.5176 -2.6105 2.5392 2.5392 2.8158 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.2515 0.2515 0.2515 ( 5614 PWs) bands (ev): -16.1586 -9.0629 -3.0638 -3.0638 -2.9773 2.5865 2.5865 2.6055 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.2515 0.2515 0.3773 ( 5634 PWs) bands (ev): -16.1308 -9.0360 -3.3134 -3.0442 -2.9865 2.3937 2.4148 2.7462 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.2515 0.2515-0.5031 ( 5632 PWs) bands (ev): -16.1192 -9.0250 -3.4167 -3.0658 -2.9532 2.3204 2.3426 2.8019 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.2515 0.3773 0.3773 ( 5634 PWs) bands (ev): -16.1042 -8.9990 -3.3257 -3.2968 -2.9598 2.2693 2.3682 2.6136 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.2515 0.3773-0.5031 ( 5634 PWs) bands (ev): -16.0931 -8.9835 -3.4240 -3.3147 -2.9350 2.2466 2.3009 2.5763 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.2515-0.5031-0.5031 ( 5628 PWs) bands (ev): -16.0822 -8.9660 -3.4283 -3.4283 -2.9088 2.2844 2.2844 2.4095 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.3773 0.3773 0.3773 ( 5649 PWs) bands (ev): -16.0784 -8.9642 -3.2739 -3.2355 -3.2355 2.1383 2.1383 2.3778 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.3773 0.3773-0.5031 ( 5624 PWs) bands (ev): -16.0676 -8.9496 -3.3602 -3.2478 -3.1964 2.0426 2.1124 2.2556 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.3773-0.5031-0.5031 ( 5636 PWs) bands (ev): -16.0570 -8.9353 -3.3333 -3.3333 -3.1838 2.0312 2.0312 2.0594 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k =-0.5031-0.5031-0.5031 ( 5616 PWs) bands (ev): -16.0464 -8.9225 -3.2920 -3.2920 -3.2920 1.9264 1.9264 1.9264 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 highest occupied level (ev): 3.0795 ! total energy = -492.54261932 Ry total all-electron energy = -16494.379740 Ry estimated scf accuracy < 7.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -4.10800463 Ry hartree contribution = 9.88255819 Ry xc contribution = -28.22411967 Ry ewald contribution = -60.67912146 Ry one-center paw contrib. = -409.41393175 Ry -> PAW hartree energy AE = 25.66689837 Ry -> PAW hartree energy PS = -25.55240996 Ry -> PAW xc energy AE = -381.23072583 Ry -> PAW xc energy PS = 20.77934632 Ry -> total E_H with PAW = 9.99704660 Ry -> total E_XC with PAW = -388.67549919 Ry convergence has been achieved in 22 iterations ----------------------------------------------- Non-local corr. energy = 0.30615962 Ry ----------------------------------------------- Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 The non-local contrib. to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 The ionic contribution to forces atom 1 type 1 force = -0.00000000 -0.00000000 -0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 The local contribution to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 The core correction contribution to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = -0.00000000 -0.00000000 -0.00000000 The Hubbard contrib. to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 The SCF correction term to forces atom 1 type 1 force = 0.00000000 0.00000000 -0.00000000 atom 2 type 2 force = -0.00000000 -0.00000000 0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 Computing stress (Cartesian axis) and pressure ----------------------------------------------- Non-local corr. energy = 0.30615962 Ry ----------------------------------------------- total stress (Ry/bohr**3) (kbar) P= -0.08 -0.00000056 0.00000000 0.00000000 -0.08 0.00 0.00 0.00000000 -0.00000056 0.00000000 0.00 -0.08 0.00 0.00000000 0.00000000 -0.00000056 0.00 0.00 -0.08 kinetic stress (kbar) 5621.05 0.00 0.00 0.00 5621.05 0.00 0.00 0.00 5621.05 local stress (kbar) -3209.70 -0.00 -0.00 -0.00 -3209.70 0.00 -0.00 0.00 -3209.70 nonloc. stress (kbar) 4678.46 0.00 0.00 0.00 4678.46 0.00 0.00 0.00 4678.46 hartree stress (kbar) 1043.51 0.00 0.00 0.00 1043.51 -0.00 0.00 -0.00 1043.51 exc-cor stress (kbar) 3311.01 0.00 -0.00 0.00 3311.01 -0.00 -0.00 -0.00 3311.01 corecor stress (kbar) -5068.74 -0.00 0.00 -0.00 -5068.74 0.00 0.00 0.00 -5068.74 ewald stress (kbar) -6407.19 0.00 -0.00 0.00 -6407.19 -0.00 -0.00 -0.00 -6407.19 hubbard stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 DFT-D stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 XDM stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 dft-nl stress (kbar) 31.51 0.00 -0.00 0.00 31.51 0.00 -0.00 0.00 31.51 TS-vdW stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 MDB stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3D-RISM stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 Writing all to output data dir /scratch100/nuritman/3266283.power9.tau.ac.il/scf.save/ init_run : 6.65s CPU 6.92s WALL ( 2 calls) electrons : 64.41s CPU 75.00s WALL ( 7 calls) update_pot : 9.25s CPU 9.49s WALL ( 5 calls) forces : 7.19s CPU 7.54s WALL ( 7 calls) stress : 21.57s CPU 22.49s WALL ( 7 calls) Called by init_run: wfcinit : 0.16s CPU 0.19s WALL ( 2 calls) wfcinit:atom : 0.00s CPU 0.00s WALL ( 36 calls) wfcinit:wfcr : 0.13s CPU 0.16s WALL ( 36 calls) potinit : 3.89s CPU 3.98s WALL ( 2 calls) hinit0 : 2.03s CPU 2.11s WALL ( 2 calls) Called by electrons: c_bands : 20.43s CPU 20.93s WALL ( 96 calls) sum_band : 10.92s CPU 14.37s WALL ( 96 calls) v_of_rho : 11.68s CPU 13.17s WALL ( 101 calls) v_h : 0.07s CPU 0.10s WALL ( 101 calls) v_xc : 12.82s CPU 14.49s WALL ( 115 calls) newd : 8.42s CPU 11.84s WALL ( 101 calls) PAW_pot : 18.31s CPU 20.41s WALL ( 106 calls) mix_rho : 0.16s CPU 0.18s WALL ( 96 calls) vdW_kernel : 2.55s CPU 2.56s WALL ( 1 calls) Called by c_bands: init_us_2 : 1.04s CPU 1.06s WALL ( 3834 calls) init_us_2:cp : 1.03s CPU 1.06s WALL ( 3834 calls) cegterg : 17.64s CPU 18.08s WALL ( 1731 calls) Called by sum_band: sum_band:wei : 0.00s CPU 0.00s WALL ( 96 calls) sum_band:loo : 2.27s CPU 2.34s WALL ( 96 calls) sum_band:buf : 0.01s CPU 0.01s WALL ( 1728 calls) sum_band:ini : 0.45s CPU 0.46s WALL ( 1728 calls) sum_band:cal : 0.35s CPU 0.36s WALL ( 1818 calls) sum_band:bec : 0.03s CPU 0.03s WALL ( 1818 calls) addusdens : 8.30s CPU 11.61s WALL ( 96 calls) addusd:skk : 0.00s CPU 0.01s WALL ( 192 calls) addusd:dgemm : 1.16s CPU 3.26s WALL ( 192 calls) addusd:qvan2 : 6.26s CPU 6.30s WALL ( 192 calls) Called by *egterg: cdiaghg : 0.63s CPU 0.65s WALL ( 8526 calls) cegterg:over : 0.73s CPU 0.74s WALL ( 6924 calls) cegterg:upda : 0.19s CPU 0.19s WALL ( 6924 calls) cegterg:last : 0.73s CPU 0.75s WALL ( 5122 calls) h_psi : 14.04s CPU 14.40s WALL ( 8691 calls) s_psi : 1.02s CPU 1.04s WALL ( 8691 calls) g_psi : 0.06s CPU 0.06s WALL ( 6924 calls) Called by h_psi: h_psi:calbec : 1.21s CPU 1.24s WALL ( 8691 calls) vloc_psi : 11.75s CPU 12.06s WALL ( 8691 calls) add_vuspsi : 1.02s CPU 1.04s WALL ( 8691 calls) General routines calbec : 1.76s CPU 1.81s WALL ( 11139 calls) fft : 4.78s CPU 5.57s WALL ( 7539 calls) ffts : 0.05s CPU 0.05s WALL ( 197 calls) fftw : 12.47s CPU 12.80s WALL ( 110012 calls) interpolate : 0.11s CPU 0.12s WALL ( 101 calls) Parallel routines PAW routines PAW_pot : 18.31s CPU 20.41s WALL ( 106 calls) PAW_symme : 0.26s CPU 0.27s WALL ( 202 calls) PWSCF : 1m51.20s CPU 2m 6.04s WALL This run was terminated on: 9:33:51 29Mar2025 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=