Program PWSCF v.5.4.0 starts on 29Mar2017 at 6:44:45 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); 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 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input 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) = 3 file Tc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P 4P renormalized file K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 90 47 13 3058 1156 183 Max 91 48 14 3061 1186 188 Sum 6527 3427 999 220313 84079 13417 bravais-lattice index = 14 lattice parameter (alat) = 14.2969 a.u. unit-cell volume = 1376.1336 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 96.00 number of Kohn-Sham states= 116 kinetic-energy cutoff = 59.0000 Ry charge density cutoff = 448.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 14.296920 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.723115 celldm(5)= -0.723115 celldm(6)= 0.446230 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.446230 0.894918 0.000000 ) a(3) = ( -0.723115 -0.447459 0.526199 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.498626 0.950211 ) b(2) = ( 0.000000 1.117420 0.950211 ) b(3) = ( 0.000000 0.000000 1.900423 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Tc read from file: /users/gautes/Pseudo/Tc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 20e1f658a7aa6a4afb3e3f899e3635d1 Pseudo is Ultrasoft + core correction, Zval = 15.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1231 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for K read from file: /users/gautes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1165 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Tc 15.00 98.00000 Tc( 1.00) K 9.00 39.09830 K( 1.00) 2 Sym. Ops., with inversion, found ( 1 have fractional translation) 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 inversion cryst. s( 2) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) f =( -0.7231149 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.4474592 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 136 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0066667 k( 2) = ( 0.0000000 0.0000000 0.3167371), wk = 0.0133333 k( 3) = ( 0.0000000 0.0000000 0.6334743), wk = 0.0133333 k( 4) = ( 0.0000000 0.0000000 -0.9502114), wk = 0.0066667 k( 5) = ( 0.0000000 0.2234841 0.1900423), wk = 0.0066667 k( 6) = ( 0.0000000 0.2234841 0.5067794), wk = 0.0066667 k( 7) = ( 0.0000000 0.2234841 0.8235166), wk = 0.0066667 k( 8) = ( 0.0000000 0.2234841 -0.7601691), wk = 0.0066667 k( 9) = ( 0.0000000 0.2234841 -0.4434320), wk = 0.0066667 k( 10) = ( 0.0000000 0.2234841 -0.1266949), wk = 0.0066667 k( 11) = ( 0.0000000 0.4469681 0.3800846), wk = 0.0066667 k( 12) = ( 0.0000000 0.4469681 0.6968217), wk = 0.0066667 k( 13) = ( 0.0000000 0.4469681 1.0135588), wk = 0.0066667 k( 14) = ( 0.0000000 0.4469681 -0.5701269), wk = 0.0066667 k( 15) = ( 0.0000000 0.4469681 -0.2533897), wk = 0.0066667 k( 16) = ( 0.0000000 0.4469681 0.0633474), wk = 0.0066667 k( 17) = ( 0.2000000 -0.0997253 0.1900423), wk = 0.0066667 k( 18) = ( 0.2000000 -0.0997253 0.5067794), wk = 0.0066667 k( 19) = ( 0.2000000 -0.0997253 0.8235166), wk = 0.0066667 k( 20) = ( 0.2000000 -0.0997253 -0.7601691), wk = 0.0066667 k( 21) = ( 0.2000000 -0.0997253 -0.4434320), wk = 0.0066667 k( 22) = ( 0.2000000 -0.0997253 -0.1266949), wk = 0.0066667 k( 23) = ( 0.2000000 0.1237588 0.3800846), wk = 0.0066667 k( 24) = ( 0.2000000 0.1237588 0.6968217), wk = 0.0066667 k( 25) = ( 0.2000000 0.1237588 1.0135588), wk = 0.0066667 k( 26) = ( 0.2000000 0.1237588 -0.5701269), wk = 0.0066667 k( 27) = ( 0.2000000 0.1237588 -0.2533897), wk = 0.0066667 k( 28) = ( 0.2000000 0.1237588 0.0633474), wk = 0.0066667 k( 29) = ( 0.2000000 0.3472429 0.5701269), wk = 0.0066667 k( 30) = ( 0.2000000 0.3472429 0.8868640), wk = 0.0066667 k( 31) = ( 0.2000000 0.3472429 1.2036011), wk = 0.0066667 k( 32) = ( 0.2000000 0.3472429 -0.3800846), wk = 0.0066667 k( 33) = ( 0.2000000 0.3472429 -0.0633474), wk = 0.0066667 k( 34) = ( 0.2000000 0.3472429 0.2533897), wk = 0.0066667 k( 35) = ( 0.2000000 -0.5466934 -0.1900423), wk = 0.0066667 k( 36) = ( 0.2000000 -0.5466934 0.1266949), wk = 0.0066667 k( 37) = ( 0.2000000 -0.5466934 0.4434320), wk = 0.0066667 k( 38) = ( 0.2000000 -0.5466934 -1.1402537), wk = 0.0066667 k( 39) = ( 0.2000000 -0.5466934 -0.8235166), wk = 0.0066667 k( 40) = ( 0.2000000 -0.5466934 -0.5067794), wk = 0.0066667 k( 41) = ( 0.2000000 -0.3232093 0.0000000), wk = 0.0133333 k( 42) = ( 0.2000000 -0.3232093 0.3167371), wk = 0.0133333 k( 43) = ( 0.2000000 -0.3232093 0.6334743), wk = 0.0133333 k( 44) = ( 0.2000000 -0.3232093 -0.9502114), wk = 0.0133333 k( 45) = ( 0.4000000 -0.1994505 0.3800846), wk = 0.0066667 k( 46) = ( 0.4000000 -0.1994505 0.6968217), wk = 0.0066667 k( 47) = ( 0.4000000 -0.1994505 1.0135588), wk = 0.0066667 k( 48) = ( 0.4000000 -0.1994505 -0.5701269), wk = 0.0066667 k( 49) = ( 0.4000000 -0.1994505 -0.2533897), wk = 0.0066667 k( 50) = ( 0.4000000 -0.1994505 0.0633474), wk = 0.0066667 k( 51) = ( 0.4000000 0.0240335 0.5701269), wk = 0.0066667 k( 52) = ( 0.4000000 0.0240335 0.8868640), wk = 0.0066667 k( 53) = ( 0.4000000 0.0240335 1.2036011), wk = 0.0066667 k( 54) = ( 0.4000000 0.0240335 -0.3800846), wk = 0.0066667 k( 55) = ( 0.4000000 0.0240335 -0.0633474), wk = 0.0066667 k( 56) = ( 0.4000000 0.0240335 0.2533897), wk = 0.0066667 k( 57) = ( 0.4000000 0.2475176 0.7601691), wk = 0.0066667 k( 58) = ( 0.4000000 0.2475176 1.0769063), wk = 0.0066667 k( 59) = ( 0.4000000 0.2475176 1.3936434), wk = 0.0066667 k( 60) = ( 0.4000000 0.2475176 -0.1900423), wk = 0.0066667 k( 61) = ( 0.4000000 0.2475176 0.1266949), wk = 0.0066667 k( 62) = ( 0.4000000 0.2475176 0.4434320), wk = 0.0066667 k( 63) = ( 0.4000000 -0.6464187 0.0000000), wk = 0.0133333 k( 64) = ( 0.4000000 -0.6464187 0.3167371), wk = 0.0133333 k( 65) = ( 0.4000000 -0.6464187 0.6334743), wk = 0.0133333 k( 66) = ( 0.4000000 -0.6464187 -0.9502114), wk = 0.0133333 k( 67) = ( 0.4000000 -0.4229346 0.1900423), wk = 0.0066667 k( 68) = ( 0.4000000 -0.4229346 0.5067794), wk = 0.0066667 k( 69) = ( 0.4000000 -0.4229346 0.8235166), wk = 0.0066667 k( 70) = ( 0.4000000 -0.4229346 -0.7601691), wk = 0.0066667 k( 71) = ( 0.4000000 -0.4229346 -0.4434320), wk = 0.0066667 k( 72) = ( 0.4000000 -0.4229346 -0.1266949), wk = 0.0066667 k( 73) = ( 0.0000000 -0.2234841 0.1900423), wk = 0.0066667 k( 74) = ( 0.0000000 -0.2234841 0.5067794), wk = 0.0066667 k( 75) = ( 0.0000000 -0.2234841 0.8235166), wk = 0.0066667 k( 76) = ( 0.0000000 -0.2234841 -0.7601691), wk = 0.0066667 k( 77) = ( 0.0000000 -0.2234841 -0.4434320), wk = 0.0066667 k( 78) = ( 0.0000000 -0.2234841 -0.1266949), wk = 0.0066667 k( 79) = ( 0.0000000 -0.4469681 0.3800846), wk = 0.0066667 k( 80) = ( 0.0000000 -0.4469681 0.6968217), wk = 0.0066667 k( 81) = ( 0.0000000 -0.4469681 1.0135588), wk = 0.0066667 k( 82) = ( 0.0000000 -0.4469681 -0.5701269), wk = 0.0066667 k( 83) = ( 0.0000000 -0.4469681 -0.2533897), wk = 0.0066667 k( 84) = ( 0.0000000 -0.4469681 0.0633474), wk = 0.0066667 k( 85) = ( -0.2000000 0.0997253 0.1900423), wk = 0.0066667 k( 86) = ( -0.2000000 0.0997253 0.5067794), wk = 0.0066667 k( 87) = ( -0.2000000 0.0997253 0.8235166), wk = 0.0066667 k( 88) = ( -0.2000000 0.0997253 -0.7601691), wk = 0.0066667 k( 89) = ( -0.2000000 0.0997253 -0.4434320), wk = 0.0066667 k( 90) = ( -0.2000000 0.0997253 -0.1266949), wk = 0.0066667 k( 91) = ( -0.2000000 -0.1237588 0.3800846), wk = 0.0066667 k( 92) = ( -0.2000000 -0.1237588 0.6968217), wk = 0.0066667 k( 93) = ( -0.2000000 -0.1237588 1.0135588), wk = 0.0066667 k( 94) = ( -0.2000000 -0.1237588 -0.5701269), wk = 0.0066667 k( 95) = ( -0.2000000 -0.1237588 -0.2533897), wk = 0.0066667 k( 96) = ( -0.2000000 -0.1237588 0.0633474), wk = 0.0066667 k( 97) = ( -0.2000000 -0.3472429 0.5701269), wk = 0.0066667 k( 98) = ( -0.2000000 -0.3472429 0.8868640), wk = 0.0066667 k( 99) = ( -0.2000000 -0.3472429 1.2036011), wk = 0.0066667 k( 100) = ( -0.2000000 -0.3472429 -0.3800846), wk = 0.0066667 k( 101) = ( -0.2000000 -0.3472429 -0.0633474), wk = 0.0066667 k( 102) = ( -0.2000000 -0.3472429 0.2533897), wk = 0.0066667 k( 103) = ( -0.2000000 0.5466934 -0.1900423), wk = 0.0066667 k( 104) = ( -0.2000000 0.5466934 0.1266949), wk = 0.0066667 k( 105) = ( -0.2000000 0.5466934 0.4434320), wk = 0.0066667 k( 106) = ( -0.2000000 0.5466934 -1.1402537), wk = 0.0066667 k( 107) = ( -0.2000000 0.5466934 -0.8235166), wk = 0.0066667 k( 108) = ( -0.2000000 0.5466934 -0.5067794), wk = 0.0066667 k( 109) = ( -0.2000000 0.3232093 0.3167371), wk = 0.0133333 k( 110) = ( -0.2000000 0.3232093 0.6334743), wk = 0.0133333 k( 111) = ( -0.4000000 0.1994505 0.3800846), wk = 0.0066667 k( 112) = ( -0.4000000 0.1994505 0.6968217), wk = 0.0066667 k( 113) = ( -0.4000000 0.1994505 1.0135588), wk = 0.0066667 k( 114) = ( -0.4000000 0.1994505 -0.5701269), wk = 0.0066667 k( 115) = ( -0.4000000 0.1994505 -0.2533897), wk = 0.0066667 k( 116) = ( -0.4000000 0.1994505 0.0633474), wk = 0.0066667 k( 117) = ( -0.4000000 -0.0240335 0.5701269), wk = 0.0066667 k( 118) = ( -0.4000000 -0.0240335 0.8868640), wk = 0.0066667 k( 119) = ( -0.4000000 -0.0240335 1.2036011), wk = 0.0066667 k( 120) = ( -0.4000000 -0.0240335 -0.3800846), wk = 0.0066667 k( 121) = ( -0.4000000 -0.0240335 -0.0633474), wk = 0.0066667 k( 122) = ( -0.4000000 -0.0240335 0.2533897), wk = 0.0066667 k( 123) = ( -0.4000000 -0.2475176 0.7601691), wk = 0.0066667 k( 124) = ( -0.4000000 -0.2475176 1.0769063), wk = 0.0066667 k( 125) = ( -0.4000000 -0.2475176 1.3936434), wk = 0.0066667 k( 126) = ( -0.4000000 -0.2475176 -0.1900423), wk = 0.0066667 k( 127) = ( -0.4000000 -0.2475176 0.1266949), wk = 0.0066667 k( 128) = ( -0.4000000 -0.2475176 0.4434320), wk = 0.0066667 k( 129) = ( -0.4000000 0.6464187 0.3167371), wk = 0.0133333 k( 130) = ( -0.4000000 0.6464187 0.6334743), wk = 0.0133333 k( 131) = ( -0.4000000 0.4229346 0.1900423), wk = 0.0066667 k( 132) = ( -0.4000000 0.4229346 0.5067794), wk = 0.0066667 k( 133) = ( -0.4000000 0.4229346 0.8235166), wk = 0.0066667 k( 134) = ( -0.4000000 0.4229346 -0.7601691), wk = 0.0066667 k( 135) = ( -0.4000000 0.4229346 -0.4434320), wk = 0.0066667 k( 136) = ( -0.4000000 0.4229346 -0.1266949), wk = 0.0066667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0066667 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0133333 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0133333 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0066667 k( 5) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0066667 k( 6) = ( 0.0000000 0.2000000 0.1666667), wk = 0.0066667 k( 7) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0066667 k( 8) = ( 0.0000000 0.2000000 -0.5000000), wk = 0.0066667 k( 9) = ( 0.0000000 0.2000000 -0.3333333), wk = 0.0066667 k( 10) = ( 0.0000000 0.2000000 -0.1666667), wk = 0.0066667 k( 11) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0066667 k( 12) = ( 0.0000000 0.4000000 0.1666667), wk = 0.0066667 k( 13) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0066667 k( 14) = ( 0.0000000 0.4000000 -0.5000000), wk = 0.0066667 k( 15) = ( 0.0000000 0.4000000 -0.3333333), wk = 0.0066667 k( 16) = ( 0.0000000 0.4000000 -0.1666667), wk = 0.0066667 k( 17) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0066667 k( 18) = ( 0.2000000 -0.0000000 0.1666667), wk = 0.0066667 k( 19) = ( 0.2000000 -0.0000000 0.3333333), wk = 0.0066667 k( 20) = ( 0.2000000 -0.0000000 -0.5000000), wk = 0.0066667 k( 21) = ( 0.2000000 -0.0000000 -0.3333333), wk = 0.0066667 k( 22) = ( 0.2000000 -0.0000000 -0.1666667), wk = 0.0066667 k( 23) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0066667 k( 24) = ( 0.2000000 0.2000000 0.1666667), wk = 0.0066667 k( 25) = ( 0.2000000 0.2000000 0.3333333), wk = 0.0066667 k( 26) = ( 0.2000000 0.2000000 -0.5000000), wk = 0.0066667 k( 27) = ( 0.2000000 0.2000000 -0.3333333), wk = 0.0066667 k( 28) = ( 0.2000000 0.2000000 -0.1666667), wk = 0.0066667 k( 29) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0066667 k( 30) = ( 0.2000000 0.4000000 0.1666667), wk = 0.0066667 k( 31) = ( 0.2000000 0.4000000 0.3333333), wk = 0.0066667 k( 32) = ( 0.2000000 0.4000000 -0.5000000), wk = 0.0066667 k( 33) = ( 0.2000000 0.4000000 -0.3333333), wk = 0.0066667 k( 34) = ( 0.2000000 0.4000000 -0.1666667), wk = 0.0066667 k( 35) = ( 0.2000000 -0.4000000 0.0000000), wk = 0.0066667 k( 36) = ( 0.2000000 -0.4000000 0.1666667), wk = 0.0066667 k( 37) = ( 0.2000000 -0.4000000 0.3333333), wk = 0.0066667 k( 38) = ( 0.2000000 -0.4000000 -0.5000000), wk = 0.0066667 k( 39) = ( 0.2000000 -0.4000000 -0.3333333), wk = 0.0066667 k( 40) = ( 0.2000000 -0.4000000 -0.1666667), wk = 0.0066667 k( 41) = ( 0.2000000 -0.2000000 -0.0000000), wk = 0.0133333 k( 42) = ( 0.2000000 -0.2000000 0.1666667), wk = 0.0133333 k( 43) = ( 0.2000000 -0.2000000 0.3333333), wk = 0.0133333 k( 44) = ( 0.2000000 -0.2000000 -0.5000000), wk = 0.0133333 k( 45) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0066667 k( 46) = ( 0.4000000 -0.0000000 0.1666667), wk = 0.0066667 k( 47) = ( 0.4000000 -0.0000000 0.3333333), wk = 0.0066667 k( 48) = ( 0.4000000 -0.0000000 -0.5000000), wk = 0.0066667 k( 49) = ( 0.4000000 -0.0000000 -0.3333333), wk = 0.0066667 k( 50) = ( 0.4000000 -0.0000000 -0.1666667), wk = 0.0066667 k( 51) = ( 0.4000000 0.2000000 -0.0000000), wk = 0.0066667 k( 52) = ( 0.4000000 0.2000000 0.1666667), wk = 0.0066667 k( 53) = ( 0.4000000 0.2000000 0.3333333), wk = 0.0066667 k( 54) = ( 0.4000000 0.2000000 -0.5000000), wk = 0.0066667 k( 55) = ( 0.4000000 0.2000000 -0.3333333), wk = 0.0066667 k( 56) = ( 0.4000000 0.2000000 -0.1666667), wk = 0.0066667 k( 57) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0066667 k( 58) = ( 0.4000000 0.4000000 0.1666667), wk = 0.0066667 k( 59) = ( 0.4000000 0.4000000 0.3333333), wk = 0.0066667 k( 60) = ( 0.4000000 0.4000000 -0.5000000), wk = 0.0066667 k( 61) = ( 0.4000000 0.4000000 -0.3333333), wk = 0.0066667 k( 62) = ( 0.4000000 0.4000000 -0.1666667), wk = 0.0066667 k( 63) = ( 0.4000000 -0.4000000 -0.0000000), wk = 0.0133333 k( 64) = ( 0.4000000 -0.4000000 0.1666667), wk = 0.0133333 k( 65) = ( 0.4000000 -0.4000000 0.3333333), wk = 0.0133333 k( 66) = ( 0.4000000 -0.4000000 -0.5000000), wk = 0.0133333 k( 67) = ( 0.4000000 -0.2000000 -0.0000000), wk = 0.0066667 k( 68) = ( 0.4000000 -0.2000000 0.1666667), wk = 0.0066667 k( 69) = ( 0.4000000 -0.2000000 0.3333333), wk = 0.0066667 k( 70) = ( 0.4000000 -0.2000000 -0.5000000), wk = 0.0066667 k( 71) = ( 0.4000000 -0.2000000 -0.3333333), wk = 0.0066667 k( 72) = ( 0.4000000 -0.2000000 -0.1666667), wk = 0.0066667 k( 73) = ( 0.0000000 -0.2000000 0.2000000), wk = 0.0066667 k( 74) = ( 0.0000000 -0.2000000 0.3666667), wk = 0.0066667 k( 75) = ( 0.0000000 -0.2000000 0.5333333), wk = 0.0066667 k( 76) = ( 0.0000000 -0.2000000 -0.3000000), wk = 0.0066667 k( 77) = ( 0.0000000 -0.2000000 -0.1333333), wk = 0.0066667 k( 78) = ( 0.0000000 -0.2000000 0.0333333), wk = 0.0066667 k( 79) = ( 0.0000000 -0.4000000 0.4000000), wk = 0.0066667 k( 80) = ( 0.0000000 -0.4000000 0.5666667), wk = 0.0066667 k( 81) = ( 0.0000000 -0.4000000 0.7333333), wk = 0.0066667 k( 82) = ( 0.0000000 -0.4000000 -0.1000000), wk = 0.0066667 k( 83) = ( 0.0000000 -0.4000000 0.0666667), wk = 0.0066667 k( 84) = ( 0.0000000 -0.4000000 0.2333333), wk = 0.0066667 k( 85) = ( -0.2000000 0.0000000 0.2000000), wk = 0.0066667 k( 86) = ( -0.2000000 0.0000000 0.3666667), wk = 0.0066667 k( 87) = ( -0.2000000 0.0000000 0.5333333), wk = 0.0066667 k( 88) = ( -0.2000000 0.0000000 -0.3000000), wk = 0.0066667 k( 89) = ( -0.2000000 0.0000000 -0.1333333), wk = 0.0066667 k( 90) = ( -0.2000000 0.0000000 0.0333333), wk = 0.0066667 k( 91) = ( -0.2000000 -0.2000000 0.4000000), wk = 0.0066667 k( 92) = ( -0.2000000 -0.2000000 0.5666667), wk = 0.0066667 k( 93) = ( -0.2000000 -0.2000000 0.7333333), wk = 0.0066667 k( 94) = ( -0.2000000 -0.2000000 -0.1000000), wk = 0.0066667 k( 95) = ( -0.2000000 -0.2000000 0.0666667), wk = 0.0066667 k( 96) = ( -0.2000000 -0.2000000 0.2333333), wk = 0.0066667 k( 97) = ( -0.2000000 -0.4000000 0.6000000), wk = 0.0066667 k( 98) = ( -0.2000000 -0.4000000 0.7666667), wk = 0.0066667 k( 99) = ( -0.2000000 -0.4000000 0.9333333), wk = 0.0066667 k( 100) = ( -0.2000000 -0.4000000 0.1000000), wk = 0.0066667 k( 101) = ( -0.2000000 -0.4000000 0.2666667), wk = 0.0066667 k( 102) = ( -0.2000000 -0.4000000 0.4333333), wk = 0.0066667 k( 103) = ( -0.2000000 0.4000000 -0.2000000), wk = 0.0066667 k( 104) = ( -0.2000000 0.4000000 -0.0333333), wk = 0.0066667 k( 105) = ( -0.2000000 0.4000000 0.1333333), wk = 0.0066667 k( 106) = ( -0.2000000 0.4000000 -0.7000000), wk = 0.0066667 k( 107) = ( -0.2000000 0.4000000 -0.5333333), wk = 0.0066667 k( 108) = ( -0.2000000 0.4000000 -0.3666667), wk = 0.0066667 k( 109) = ( -0.2000000 0.2000000 0.1666667), wk = 0.0133333 k( 110) = ( -0.2000000 0.2000000 0.3333333), wk = 0.0133333 k( 111) = ( -0.4000000 0.0000000 0.4000000), wk = 0.0066667 k( 112) = ( -0.4000000 0.0000000 0.5666667), wk = 0.0066667 k( 113) = ( -0.4000000 0.0000000 0.7333333), wk = 0.0066667 k( 114) = ( -0.4000000 0.0000000 -0.1000000), wk = 0.0066667 k( 115) = ( -0.4000000 0.0000000 0.0666667), wk = 0.0066667 k( 116) = ( -0.4000000 0.0000000 0.2333333), wk = 0.0066667 k( 117) = ( -0.4000000 -0.2000000 0.6000000), wk = 0.0066667 k( 118) = ( -0.4000000 -0.2000000 0.7666667), wk = 0.0066667 k( 119) = ( -0.4000000 -0.2000000 0.9333333), wk = 0.0066667 k( 120) = ( -0.4000000 -0.2000000 0.1000000), wk = 0.0066667 k( 121) = ( -0.4000000 -0.2000000 0.2666667), wk = 0.0066667 k( 122) = ( -0.4000000 -0.2000000 0.4333333), wk = 0.0066667 k( 123) = ( -0.4000000 -0.4000000 0.8000000), wk = 0.0066667 k( 124) = ( -0.4000000 -0.4000000 0.9666667), wk = 0.0066667 k( 125) = ( -0.4000000 -0.4000000 1.1333333), wk = 0.0066667 k( 126) = ( -0.4000000 -0.4000000 0.3000000), wk = 0.0066667 k( 127) = ( -0.4000000 -0.4000000 0.4666667), wk = 0.0066667 k( 128) = ( -0.4000000 -0.4000000 0.6333333), wk = 0.0066667 k( 129) = ( -0.4000000 0.4000000 0.1666667), wk = 0.0133333 k( 130) = ( -0.4000000 0.4000000 0.3333333), wk = 0.0133333 k( 131) = ( -0.4000000 0.2000000 0.2000000), wk = 0.0066667 k( 132) = ( -0.4000000 0.2000000 0.3666667), wk = 0.0066667 k( 133) = ( -0.4000000 0.2000000 0.5333333), wk = 0.0066667 k( 134) = ( -0.4000000 0.2000000 -0.3000000), wk = 0.0066667 k( 135) = ( -0.4000000 0.2000000 -0.1333333), wk = 0.0066667 k( 136) = ( -0.4000000 0.2000000 0.0333333), wk = 0.0066667 Dense grid: 220313 G-vectors FFT dimensions: ( 100, 100, 100) Smooth grid: 84079 G-vectors FFT dimensions: ( 72, 72, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.56 Mb ( 316, 116) NL pseudopotentials 0.60 Mb ( 158, 248) Each V/rho on FFT grid 0.31 Mb ( 20000) Each G-vector array 0.02 Mb ( 3059) G-vector shells 0.01 Mb ( 1488) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.24 Mb ( 316, 464) Each subspace H/S matrix 0.09 Mb ( 77, 77) Each matrix 0.88 Mb ( 248, 2, 116) Arrays for rho mixing 2.44 Mb ( 20000, 8) Initial potential from superposition of free atoms starting charge 95.96104, renormalised to 96.00000 Starting wfc are 148 randomized atomic wfcs total cpu time spent up to now is 51.9 secs per-process dynamical memory: 11.0 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.1 total cpu time spent up to now is 148.0 secs total energy = -701.54682094 Ry Harris-Foulkes estimate = -706.20574155 Ry estimated scf accuracy < 5.81499195 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.06E-03, avg # of iterations = 3.1 negative rho (up, down): 3.647E-01 0.000E+00 total cpu time spent up to now is 280.4 secs total energy = -703.35257031 Ry Harris-Foulkes estimate = -712.88200338 Ry estimated scf accuracy < 62.76939813 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.06E-03, avg # of iterations = 4.0 negative rho (up, down): 1.413E-01 0.000E+00 total cpu time spent up to now is 384.4 secs total energy = -709.33683068 Ry Harris-Foulkes estimate = -706.53905599 Ry estimated scf accuracy < 1541.90631741 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.06E-03, avg # of iterations = 5.0 negative rho (up, down): 6.171E+01 0.000E+00 total cpu time spent up to now is 531.6 secs total energy = -760.79497969 Ry Harris-Foulkes estimate = -1083.01885884 Ry estimated scf accuracy < 1221975.42979615 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.06E-03, avg # of iterations = 4.0 negative rho (up, down): 7.427E+01 0.000E+00 total cpu time spent up to now is 683.2 secs total energy = -844.36417518 Ry Harris-Foulkes estimate = -841.76736644 Ry estimated scf accuracy < 1096904.91980056 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.06E-03, avg # of iterations = 4.5 negative rho (up, down): 8.209E+01 0.000E+00 total cpu time spent up to now is 799.0 secs total energy = -51.27068145 Ry Harris-Foulkes estimate = -885.31627992 Ry estimated scf accuracy < 1133933.33207047 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.06E-03, avg # of iterations = 5.0 negative rho (up, down): 3.788E+01 0.000E+00 total cpu time spent up to now is 959.6 secs total energy = -1817.65451781 Ry Harris-Foulkes estimate = -1313.12696418 Ry estimated scf accuracy < 1284947.66959732 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.06E-03, avg # of iterations = 5.0 negative rho (up, down): 8.134E+01 0.000E+00 total cpu time spent up to now is 1123.2 secs total energy = -2033.53254112 Ry Harris-Foulkes estimate = -1849.64706941 Ry estimated scf accuracy < 1396362.00078448 Ry iteration # 9 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.06E-03, avg # of iterations = 3.0 negative rho (up, down): 9.542E+01 0.000E+00 total cpu time spent up to now is 1218.0 secs total energy = -1965.06139865 Ry Harris-Foulkes estimate = -2035.18093646 Ry estimated scf accuracy < 1404131.39009334 Ry iteration # 10 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.06E-03, avg # of iterations = 2.0 negative rho (up, down): 9.932E+01 0.000E+00 total cpu time spent up to now is 1301.6 secs total energy = -3500.43482636 Ry Harris-Foulkes estimate = -1965.40615971 Ry estimated scf accuracy < 1402493.62540546 Ry iteration # 11 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.06E-03, avg # of iterations = 4.0 negative rho (up, down): 1.018E+02 0.000E+00 total cpu time spent up to now is 1407.0 secs total energy = -4014.65669809 Ry Harris-Foulkes estimate = -3512.69404654 Ry estimated scf accuracy < 1429292.35683570 Ry iteration # 12 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.06E-03, avg # of iterations = 3.0 negative rho (up, down): 1.028E+02 0.000E+00 total cpu time spent up to now is 1496.4 secs total energy = -3088.47864057 Ry Harris-Foulkes estimate = -4019.27587800 Ry estimated scf accuracy < 1432185.25741231 Ry iteration # 13 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.06E-03, avg # of iterations = 4.0 negative rho (up, down): 1.034E+02 0.000E+00 total cpu time spent up to now is 1653.8 secs total energy = 4848.88828729 Ry Harris-Foulkes estimate = -3105.62741306 Ry estimated scf accuracy < 1425447.74717071 Ry iteration # 14 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.06E-03, avg # of iterations = 8.0 negative rho (up, down): 3.556E+01 0.000E+00 total cpu time spent up to now is 1834.9 secs total energy = -11920.03473367 Ry Harris-Foulkes estimate = -5931.10835475 Ry estimated scf accuracy < 1439709.96977557 Ry iteration # 15 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.06E-03, avg # of iterations = 5.0 negative rho (up, down): 8.360E+01 0.000E+00 total cpu time spent up to now is 2015.2 secs total energy = -13876.88393562 Ry Harris-Foulkes estimate = -11945.06668342 Ry estimated scf accuracy < 1449180.54338250 Ry iteration # 16 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.06E-03, avg # of iterations = 4.7 negative rho (up, down): 9.644E+01 0.000E+00 total cpu time spent up to now is 2156.9 secs total energy = 1298.19913171 Ry Harris-Foulkes estimate = -13882.62782222 Ry estimated scf accuracy < 1451014.11946334 Ry iteration # 17 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.06E-03, avg # of iterations = 5.1 negative rho (up, down): 3.363E+01 0.000E+00 total cpu time spent up to now is 2343.4 secs total energy = -4740.48308775 Ry Harris-Foulkes estimate = -2340.90007203 Ry estimated scf accuracy < 1402810.88845294 Ry iteration # 18 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.06E-03, avg # of iterations = 5.0 negative rho (up, down): 7.947E+01 0.000E+00 total cpu time spent up to now is 2513.2 secs total energy = -1096.45312398 Ry Harris-Foulkes estimate = -4837.24890008 Ry estimated scf accuracy < 1435538.07407629 Ry iteration # 19 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.06E-03, avg # of iterations = 4.3 negative rho (up, down): 8.906E+01 0.000E+00 total cpu time spent up to now is 2687.3 secs total energy = 334.44306995 Ry Harris-Foulkes estimate = -1153.65442004 Ry estimated scf accuracy < 1241130.47249986 Ry iteration # 20 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.06E-03, avg # of iterations = 5.0 negative rho (up, down): 3.421E+01 0.000E+00 total cpu time spent up to now is 2848.7 secs total energy = -2668.87799320 Ry Harris-Foulkes estimate = -1569.89907479 Ry estimated scf accuracy < 1336552.03690647 Ry iteration # 21 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.06E-03, avg # of iterations = 4.0 negative rho (up, down): 7.951E+01 0.000E+00 total cpu time spent up to now is 3011.6 secs total energy = -2699.18354352 Ry Harris-Foulkes estimate = -2715.77159302 Ry estimated scf accuracy < 1415474.24696805 Ry iteration # 22 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.06E-03, avg # of iterations = 4.0 negative rho (up, down): 9.461E+01 0.000E+00 total cpu time spent up to now is 3178.0 secs total energy = -5773.38646159 Ry Harris-Foulkes estimate = -2712.98894618 Ry estimated scf accuracy < 1416144.02612997 Ry iteration # 23 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.06E-03, avg # of iterations = 4.0 negative rho (up, down): 9.884E+01 0.000E+00 total cpu time spent up to now is 3310.8 secs total energy = -2227.63129950 Ry Harris-Foulkes estimate = -5802.27911106 Ry estimated scf accuracy < 1439062.89276637 Ry iteration # 24 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.06E-03, avg # of iterations = 4.0 negative rho (up, down): 9.901E+01 0.000E+00 total cpu time spent up to now is 3457.2 secs total energy = -1114.25150898 Ry Harris-Foulkes estimate = -2246.52322267 Ry estimated scf accuracy < 1401003.43055438 Ry iteration # 25 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.06E-03, avg # of iterations = 4.0 negative rho (up, down): 9.398E+01 0.000E+00 total cpu time spent up to now is 3622.5 secs total energy = -761.21880477 Ry Harris-Foulkes estimate = -1160.91777063 Ry estimated scf accuracy < 1243298.95813535 Ry iteration # 26 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.06E-03, avg # of iterations = 4.4 negative rho (up, down): 7.780E+01 0.000E+00 total cpu time spent up to now is 3779.9 secs total energy = -790.94203537 Ry Harris-Foulkes estimate = -794.46673471 Ry estimated scf accuracy < 868232.12314288 Ry iteration # 27 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.06E-03, avg # of iterations = 4.0 negative rho (up, down): 7.439E+01 0.000E+00 total cpu time spent up to now is 3927.5 secs total energy = -926.68255458 Ry Harris-Foulkes estimate = -966.88792526 Ry estimated scf accuracy < 1171218.28235659 Ry iteration # 28 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.06E-03, avg # of iterations = 4.3 negative rho (up, down): 9.242E+01 0.000E+00 total cpu time spent up to now is 4078.8 secs total energy = -332.15836727 Ry Harris-Foulkes estimate = -933.42543744 Ry estimated scf accuracy < 1142205.93528502 Ry iteration # 29 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.06E-03, avg # of iterations = 7.2 negative rho (up, down): 5.451E+01 0.000E+00 total cpu time spent up to now is 4308.6 secs total energy = -859.19932727 Ry Harris-Foulkes estimate = -1671.14464226 Ry estimated scf accuracy < 1001994.90476702 Ry iteration # 30 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.06E-03, avg # of iterations = 7.4 negative rho (up, down): 7.332E+01 0.000E+00 total cpu time spent up to now is 4522.5 secs total energy = -1131.36426209 Ry Harris-Foulkes estimate = -1099.24594543 Ry estimated scf accuracy < 1204030.18334232 Ry iteration # 31 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.06E-03, avg # of iterations = 5.0 negative rho (up, down): 8.301E+01 0.000E+00 total cpu time spent up to now is 4694.9 secs total energy = -1876.36267965 Ry Harris-Foulkes estimate = -1752.22494856 Ry estimated scf accuracy < 1357181.76432898 Ry iteration # 32 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.06E-03, avg # of iterations = 4.1 negative rho (up, down): 9.175E+01 0.000E+00 total cpu time spent up to now is 4859.1 secs total energy = -576.64801802 Ry Harris-Foulkes estimate = -1955.46011972 Ry estimated scf accuracy < 1373434.63597132 Ry iteration # 33 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.06E-03, avg # of iterations = 4.0 negative rho (up, down): 7.132E+01 0.000E+00 total cpu time spent up to now is 5028.8 secs total energy = -503.53468350 Ry Harris-Foulkes estimate = -910.40728230 Ry estimated scf accuracy < 1069105.15602500 Ry iteration # 34 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.06E-03, avg # of iterations = 5.1 negative rho (up, down): 7.139E+01 0.000E+00 total cpu time spent up to now is 5216.6 secs total energy = -1715.61592940 Ry Harris-Foulkes estimate = -1376.00164240 Ry estimated scf accuracy < 1287102.19570690 Ry iteration # 35 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.06E-03, avg # of iterations = 5.3 negative rho (up, down): 9.587E+01 0.000E+00 total cpu time spent up to now is 5413.3 secs total energy = -481.94536711 Ry Harris-Foulkes estimate = -1767.90695428 Ry estimated scf accuracy < 1369570.40598572 Ry iteration # 36 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.06E-03, avg # of iterations = 5.0 negative rho (up, down): 5.597E+01 0.000E+00 total cpu time spent up to now is 5593.2 secs total energy = -653.56781419 Ry Harris-Foulkes estimate = -953.48028042 Ry estimated scf accuracy < 309822.14278060 Ry iteration # 37 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.06E-03, avg # of iterations = 5.0 negative rho (up, down): 6.436E+01 0.000E+00 total cpu time spent up to now is 5774.9 secs total energy = -171.93036882 Ry Harris-Foulkes estimate = -946.41603845 Ry estimated scf accuracy < 1148792.42742455 Ry iteration # 38 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.06E-03, avg # of iterations = 5.0 negative rho (up, down): 4.487E+01 0.000E+00 total cpu time spent up to now is 5952.8 secs total energy = -1092.93147036 Ry Harris-Foulkes estimate = -1133.62223579 Ry estimated scf accuracy < 1082936.67766332 Ry iteration # 39 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.06E-03, avg # of iterations = 4.0 negative rho (up, down): 7.684E+01 0.000E+00 total cpu time spent up to now is 6118.6 secs total energy = -1023.03256001 Ry Harris-Foulkes estimate = -1166.60020158 Ry estimated scf accuracy < 1239662.87445285 Ry iteration # 40 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.06E-03, avg # of iterations = 4.0 negative rho (up, down): 8.842E+01 0.000E+00 total cpu time spent up to now is 6261.9 secs total energy = -892.95239136 Ry Harris-Foulkes estimate = -1037.50973621 Ry estimated scf accuracy < 1207710.49935873 Ry iteration # 41 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.06E-03, avg # of iterations = 4.0 negative rho (up, down): 8.805E+01 0.000E+00 total cpu time spent up to now is 6384.1 secs total energy = -822.13144159 Ry Harris-Foulkes estimate = -909.73789032 Ry estimated scf accuracy < 1132989.18955369 Ry iteration # 42 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.06E-03, avg # of iterations = 4.0 negative rho (up, down): 8.458E+01 0.000E+00 total cpu time spent up to now is 6486.5 secs total energy = -691.64993833 Ry Harris-Foulkes estimate = -828.02681136 Ry estimated scf accuracy < 1003362.81315012 Ry iteration # 43 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.06E-03, avg # of iterations = 4.0 negative rho (up, down): 7.156E+01 0.000E+00 total cpu time spent up to now is 6639.8 secs total energy = -785.72823080 Ry Harris-Foulkes estimate = -902.21992230 Ry estimated scf accuracy < 1101896.92463667 Ry iteration # 44 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.06E-03, avg # of iterations = 4.2 negative rho (up, down): 7.386E+01 0.000E+00 total cpu time spent up to now is 6796.4 secs total energy = -1003.31108382 Ry Harris-Foulkes estimate = -851.19565594 Ry estimated scf accuracy < 1050587.59613406 Ry iteration # 45 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.06E-03, avg # of iterations = 4.0 negative rho (up, down): 8.321E+01 0.000E+00 total cpu time spent up to now is 6944.1 secs total energy = -926.62943618 Ry Harris-Foulkes estimate = -1038.29668881 Ry estimated scf accuracy < 1209436.36468904 Ry iteration # 46 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.06E-03, avg # of iterations = 3.2 negative rho (up, down): 9.296E+01 0.000E+00 total cpu time spent up to now is 7070.7 secs total energy = -349.65231205 Ry Harris-Foulkes estimate = -941.33115001 Ry estimated scf accuracy < 1131246.66972949 Ry iteration # 47 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.06E-03, avg # of iterations = 5.0 negative rho (up, down): 5.575E+01 0.000E+00 total cpu time spent up to now is 7246.7 secs total energy = -1194.10266296 Ry Harris-Foulkes estimate = -1598.84505825 Ry estimated scf accuracy < 1178213.01074981 Ry iteration # 48 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.06E-03, avg # of iterations = 5.0 negative rho (up, down): 8.146E+01 0.000E+00 total cpu time spent up to now is 7427.1 secs total energy = -931.44176923 Ry Harris-Foulkes estimate = -1265.81152981 Ry estimated scf accuracy < 1263413.85039102 Ry iteration # 49 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.06E-03, avg # of iterations = 4.0 negative rho (up, down): 8.776E+01 0.000E+00 total cpu time spent up to now is 7578.6 secs total energy = -909.23789159 Ry Harris-Foulkes estimate = -944.58948426 Ry estimated scf accuracy < 1154285.97908909 Ry iteration # 50 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.06E-03, avg # of iterations = 4.6 negative rho (up, down): 8.900E+01 0.000E+00 total cpu time spent up to now is 7689.4 secs total energy = -827.71610946 Ry Harris-Foulkes estimate = -918.99354994 Ry estimated scf accuracy < 1146787.35808248 Ry iteration # 51 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.06E-03, avg # of iterations = 4.1 negative rho (up, down): 1.015E+02 0.000E+00 total cpu time spent up to now is 7819.3 secs total energy = -326.24988362 Ry Harris-Foulkes estimate = -841.72826631 Ry estimated scf accuracy < 987431.15455513 Ry iteration # 52 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.06E-03, avg # of iterations = 8.0 negative rho (up, down): 6.680E+01 0.000E+00 total cpu time spent up to now is 8080.1 secs total energy = -954.29858912 Ry Harris-Foulkes estimate = -2068.88399958 Ry estimated scf accuracy < 1154592.87703925 Ry iteration # 53 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.06E-03, avg # of iterations = 8.0 negative rho (up, down): 8.237E+01 0.000E+00 total cpu time spent up to now is 8310.4 secs total energy = -873.46176631 Ry Harris-Foulkes estimate = -1135.04044471 Ry estimated scf accuracy < 1211284.80129997 Ry iteration # 54 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.06E-03, avg # of iterations = 4.0 negative rho (up, down): 8.420E+01 0.000E+00 total cpu time spent up to now is 8466.6 secs total energy = -988.39129426 Ry Harris-Foulkes estimate = -919.61862640 Ry estimated scf accuracy < 1097716.38063012 Ry iteration # 55 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.06E-03, avg # of iterations = 4.0 negative rho (up, down): 9.411E+01 0.000E+00 total cpu time spent up to now is 8590.8 secs total energy = -235.13346288 Ry Harris-Foulkes estimate = -996.36745684 Ry estimated scf accuracy < 1179780.37529023 Ry iteration # 56 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.06E-03, avg # of iterations = 5.1 negative rho (up, down): 5.944E+01 0.000E+00 total cpu time spent up to now is 8775.2 secs total energy = -1151.74240317 Ry Harris-Foulkes estimate = -1409.58766572 Ry estimated scf accuracy < 1093431.73222232 Ry iteration # 57 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.06E-03, avg # of iterations = 5.0 negative rho (up, down): 8.031E+01 0.000E+00 total cpu time spent up to now is 8951.8 secs total energy = -1043.63141941 Ry Harris-Foulkes estimate = -1237.87598211 Ry estimated scf accuracy < 1257260.26182532 Ry iteration # 58 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.06E-03, avg # of iterations = 4.3 negative rho (up, down): 8.746E+01 0.000E+00 total cpu time spent up to now is 9108.9 secs total energy = -981.40799283 Ry Harris-Foulkes estimate = -1067.07753765 Ry estimated scf accuracy < 1198475.25844397 Ry iteration # 59 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.06E-03, avg # of iterations = 4.2 negative rho (up, down): 8.821E+01 0.000E+00 total cpu time spent up to now is 9224.1 secs total energy = -894.37718337 Ry Harris-Foulkes estimate = -1003.55509162 Ry estimated scf accuracy < 1164697.08543865 Ry iteration # 60 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.06E-03, avg # of iterations = 4.0 negative rho (up, down): 9.939E+01 0.000E+00 total cpu time spent up to now is 9341.7 secs total energy = -696.05241528 Ry Harris-Foulkes estimate = -910.84477900 Ry estimated scf accuracy < 1092375.88716158 Ry iteration # 61 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.06E-03, avg # of iterations = 5.0 negative rho (up, down): 8.094E+01 0.000E+00 total cpu time spent up to now is 9518.6 secs total energy = -633.99754675 Ry Harris-Foulkes estimate = -1297.63699204 Ry estimated scf accuracy < 497962.06614075 Ry iteration # 62 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.06E-03, avg # of iterations = 4.5 negative rho (up, down): 7.110E+01 0.000E+00 total cpu time spent up to now is 9692.7 secs total energy = -1015.15314410 Ry Harris-Foulkes estimate = -878.40525667 Ry estimated scf accuracy < 655211.46332007 Ry iteration # 63 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.06E-03, avg # of iterations = 4.9 negative rho (up, down): 8.085E+01 0.000E+00 total cpu time spent up to now is 9863.4 secs total energy = -1228.97215940 Ry Harris-Foulkes estimate = -1174.96997869 Ry estimated scf accuracy < 1157660.10461954 Ry iteration # 64 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.06E-03, avg # of iterations = 4.0 negative rho (up, down): 1.331E+02 0.000E+00 total cpu time spent up to now is 10033.3 secs total energy = 1433.33094899 Ry Harris-Foulkes estimate = -1389.29672688 Ry estimated scf accuracy < 1264056.69667436 Ry iteration # 65 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.06E-03, avg # of iterations = 8.0 negative rho (up, down): 6.014E+01 0.000E+00 total cpu time spent up to now is 10262.6 secs total energy = -1830.59709686 Ry Harris-Foulkes estimate = -3782.42111427 Ry estimated scf accuracy < 1272414.31559143 Ry iteration # 66 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.06E-03, avg # of iterations = 8.4 negative rho (up, down): 8.283E+01 0.000E+00 total cpu time spent up to now is 10515.3 secs total energy = -1477.18649807 Ry Harris-Foulkes estimate = -2011.21030391 Ry estimated scf accuracy < 1348741.62996643 Ry iteration # 67 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.06E-03, avg # of iterations = 5.0 negative rho (up, down): 9.184E+01 0.000E+00 total cpu time spent up to now is 10704.6 secs total energy = -1388.54013544 Ry Harris-Foulkes estimate = -1526.22177525 Ry estimated scf accuracy < 1305097.02715145 Ry iteration # 68 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.06E-03, avg # of iterations = 4.0 negative rho (up, down): 9.505E+01 0.000E+00 total cpu time spent up to now is 10865.1 secs total energy = -1189.32765733 Ry Harris-Foulkes estimate = -1414.48836405 Ry estimated scf accuracy < 1296094.35096337 Ry iteration # 69 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.06E-03, avg # of iterations = 4.0 negative rho (up, down): 9.523E+01 0.000E+00 total cpu time spent up to now is 10999.6 secs total energy = -259.51682078 Ry Harris-Foulkes estimate = -1217.78506844 Ry estimated scf accuracy < 1244739.11442834 Ry iteration # 70 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.06E-03, avg # of iterations = 5.0 negative rho (up, down): 3.201E+01 0.000E+00 total cpu time spent up to now is 11166.1 secs total energy = -895.04686337 Ry Harris-Foulkes estimate = -939.32768862 Ry estimated scf accuracy < 996136.42403062 Ry iteration # 71 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.06E-03, avg # of iterations = 4.7 negative rho (up, down): 7.075E+01 0.000E+00 total cpu time spent up to now is 11338.3 secs total energy = -952.24987082 Ry Harris-Foulkes estimate = -1071.44665560 Ry estimated scf accuracy < 1209011.88915747 Ry iteration # 72 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.06E-03, avg # of iterations = 5.0 negative rho (up, down): 8.277E+01 0.000E+00 total cpu time spent up to now is 11500.8 secs total energy = -851.81199594 Ry Harris-Foulkes estimate = -981.68852846 Ry estimated scf accuracy < 1162166.79450091 Ry iteration # 73 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.06E-03, avg # of iterations = 4.0 negative rho (up, down): 8.368E+01 0.000E+00 total cpu time spent up to now is 11649.7 secs total energy = -539.33040862 Ry Harris-Foulkes estimate = -877.69564400 Ry estimated scf accuracy < 1028507.48792812 Ry iteration # 74 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.06E-03, avg # of iterations = 4.0 negative rho (up, down): 4.942E+01 0.000E+00 total cpu time spent up to now is 11813.4 secs total energy = -592.60545874 Ry Harris-Foulkes estimate = -824.23156544 Ry estimated scf accuracy < 119546.51268587 Ry iteration # 75 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.06E-03, avg # of iterations = 4.1 negative rho (up, down): 4.696E+01 0.000E+00 total cpu time spent up to now is 11971.8 secs total energy = -843.55469971 Ry Harris-Foulkes estimate = -764.87614071 Ry estimated scf accuracy < 728927.26236823 Ry iteration # 76 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.06E-03, avg # of iterations = 4.1 negative rho (up, down): 7.401E+01 0.000E+00 total cpu time spent up to now is 12122.3 secs total energy = -879.12550975 Ry Harris-Foulkes estimate = -893.73779320 Ry estimated scf accuracy < 1123204.10492664 Ry iteration # 77 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.06E-03, avg # of iterations = 4.0 negative rho (up, down): 8.213E+01 0.000E+00 total cpu time spent up to now is 12239.5 secs total energy = -873.60538234 Ry Harris-Foulkes estimate = -916.54748563 Ry estimated scf accuracy < 1128160.92617255 Ry iteration # 78 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.06E-03, avg # of iterations = 4.0 negative rho (up, down): 8.548E+01 0.000E+00 total cpu time spent up to now is 12365.5 secs total energy = -913.00558193 Ry Harris-Foulkes estimate = -905.82349561 Ry estimated scf accuracy < 1129190.00508518 Ry iteration # 79 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.06E-03, avg # of iterations = 4.0 negative rho (up, down): 8.495E+01 0.000E+00 total cpu time spent up to now is 12536.1 secs total energy = -994.26888280 Ry Harris-Foulkes estimate = -1039.17643756 Ry estimated scf accuracy < 1142041.91049585 Ry iteration # 80 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.06E-03, avg # of iterations = 4.0 negative rho (up, down): 8.880E+01 0.000E+00 total cpu time spent up to now is 12695.3 secs total energy = -1044.29391848 Ry Harris-Foulkes estimate = -1027.13798719 Ry estimated scf accuracy < 1181806.05127234 Ry iteration # 81 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.06E-03, avg # of iterations = 4.1 negative rho (up, down): 9.065E+01 0.000E+00 total cpu time spent up to now is 12850.2 secs total energy = -1009.55133522 Ry Harris-Foulkes estimate = -1061.33706019 Ry estimated scf accuracy < 1177254.59108452 Ry iteration # 82 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.06E-03, avg # of iterations = 4.3 negative rho (up, down): 8.942E+01 0.000E+00 total cpu time spent up to now is 13009.6 secs total energy = -925.09541399 Ry Harris-Foulkes estimate = -1071.52012986 Ry estimated scf accuracy < 1199765.63994274 Ry iteration # 83 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.06E-03, avg # of iterations = 5.0 negative rho (up, down): 8.678E+01 0.000E+00 total cpu time spent up to now is 13190.7 secs total energy = -814.20123942 Ry Harris-Foulkes estimate = -1042.81975391 Ry estimated scf accuracy < 1033118.81152768 Ry iteration # 84 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.06E-03, avg # of iterations = 5.0 negative rho (up, down): 7.783E+01 0.000E+00 total cpu time spent up to now is 13368.8 secs total energy = -524.36692685 Ry Harris-Foulkes estimate = -989.82878882 Ry estimated scf accuracy < 896384.59418057 Ry iteration # 85 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.06E-03, avg # of iterations = 5.0 negative rho (up, down): 5.674E+01 0.000E+00 total cpu time spent up to now is 13554.6 secs total energy = -483.63764339 Ry Harris-Foulkes estimate = -960.34553883 Ry estimated scf accuracy < 314961.74285800 Ry iteration # 86 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.06E-03, avg # of iterations = 5.1 negative rho (up, down): 3.937E+01 0.000E+00 total cpu time spent up to now is 13750.3 secs total energy = -581.51735364 Ry Harris-Foulkes estimate = -946.23444485 Ry estimated scf accuracy < 115394.22032229 Ry iteration # 87 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.06E-03, avg # of iterations = 6.0 negative rho (up, down): 6.346E+01 0.000E+00 total cpu time spent up to now is 13968.9 secs total energy = -880.35759094 Ry Harris-Foulkes estimate = -1190.07798782 Ry estimated scf accuracy < 1054673.32497786 Ry iteration # 88 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.06E-03, avg # of iterations = 5.0 negative rho (up, down): 7.945E+01 0.000E+00 total cpu time spent up to now is 14174.9 secs total energy = -806.92283512 Ry Harris-Foulkes estimate = -1067.59006410 Ry estimated scf accuracy < 1188940.41484034 Ry iteration # 89 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.06E-03, avg # of iterations = 4.0 negative rho (up, down): 8.031E+01 0.000E+00 total cpu time spent up to now is 14342.8 secs total energy = -774.73555229 Ry Harris-Foulkes estimate = -847.60803510 Ry estimated scf accuracy < 957691.26139010 Ry iteration # 90 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.06E-03, avg # of iterations = 4.0 negative rho (up, down): 7.554E+01 0.000E+00 total cpu time spent up to now is 14483.8 secs total energy = -773.28947421 Ry Harris-Foulkes estimate = -815.00691842 Ry estimated scf accuracy < 919079.23235789 Ry iteration # 91 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.06E-03, avg # of iterations = 4.0 negative rho (up, down): 7.272E+01 0.000E+00 total cpu time spent up to now is 14641.6 secs total energy = -699.13085816 Ry Harris-Foulkes estimate = -793.80112363 Ry estimated scf accuracy < 779979.60651409 Ry iteration # 92 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.06E-03, avg # of iterations = 4.0 negative rho (up, down): 6.580E+01 0.000E+00 total cpu time spent up to now is 14798.3 secs total energy = -790.12067657 Ry Harris-Foulkes estimate = -783.46717006 Ry estimated scf accuracy < 795897.24421409 Ry iteration # 93 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.06E-03, avg # of iterations = 4.2 negative rho (up, down): 8.105E+01 0.000E+00 total cpu time spent up to now is 14969.8 secs total energy = -470.53475392 Ry Harris-Foulkes estimate = -817.53795780 Ry estimated scf accuracy < 976046.80148217 Ry iteration # 94 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.06E-03, avg # of iterations = 5.8 negative rho (up, down): 4.190E+01 0.000E+00 total cpu time spent up to now is 15167.4 secs total energy = -630.61947883 Ry Harris-Foulkes estimate = -1004.22778949 Ry estimated scf accuracy < 296767.72266664 Ry iteration # 95 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.06E-03, avg # of iterations = 7.0 negative rho (up, down): 6.166E+01 0.000E+00 total cpu time spent up to now is 15392.3 secs total energy = -965.03264228 Ry Harris-Foulkes estimate = -1332.93120437 Ry estimated scf accuracy < 960789.80823449 Ry iteration # 96 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.06E-03, avg # of iterations = 5.0 negative rho (up, down): 8.201E+01 0.000E+00 total cpu time spent up to now is 15575.6 secs total energy = -981.96958346 Ry Harris-Foulkes estimate = -1064.23775504 Ry estimated scf accuracy < 1204633.94599297 Ry iteration # 97 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.06E-03, avg # of iterations = 4.6 negative rho (up, down): 8.768E+01 0.000E+00 total cpu time spent up to now is 15728.1 secs total energy = -1000.73313603 Ry Harris-Foulkes estimate = -1019.95285400 Ry estimated scf accuracy < 1195823.75305394 Ry iteration # 98 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.06E-03, avg # of iterations = 2.0 negative rho (up, down): 9.172E+01 0.000E+00 total cpu time spent up to now is 15817.5 secs total energy = -1041.32548913 Ry Harris-Foulkes estimate = -1002.69950089 Ry estimated scf accuracy < 1190320.35546072 Ry iteration # 99 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.06E-03, avg # of iterations = 4.0 negative rho (up, down): 9.219E+01 0.000E+00 total cpu time spent up to now is 15924.8 secs total energy = -970.35535213 Ry Harris-Foulkes estimate = -1062.62024859 Ry estimated scf accuracy < 1208764.03927967 Ry iteration #100 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.06E-03, avg # of iterations = 4.0 negative rho (up, down): 9.093E+01 0.000E+00 total cpu time spent up to now is 16062.6 secs total energy = -984.88470662 Ry Harris-Foulkes estimate = -984.20323674 Ry estimated scf accuracy < 1173721.66315097 Ry End of self-consistent calculation convergence NOT achieved after 100 iterations: stopping Writing output data file KTcO4.save init_run : 78.13s CPU 43.68s WALL ( 1 calls) electrons : 21595.76s CPU 16011.06s WALL ( 1 calls) Called by init_run: wfcinit : 76.59s CPU 42.69s WALL ( 1 calls) potinit : 0.22s CPU 0.18s WALL ( 1 calls) Called by electrons: c_bands : 18654.70s CPU 14459.97s WALL ( 100 calls) sum_band : 2887.31s CPU 1520.18s WALL ( 100 calls) v_of_rho : 6.64s CPU 3.45s WALL ( 101 calls) v_h : 0.45s CPU 0.21s WALL ( 101 calls) v_xc : 6.19s CPU 3.23s WALL ( 101 calls) newd : 39.54s CPU 23.31s WALL ( 101 calls) mix_rho : 4.58s CPU 2.39s WALL ( 100 calls) Called by c_bands: init_us_2 : 24.53s CPU 13.08s WALL ( 27336 calls) cegterg : 18409.67s CPU 14332.27s WALL ( 13600 calls) Called by sum_band: sum_band:bec : 261.76s CPU 132.85s WALL ( 13600 calls) addusdens : 18.16s CPU 11.93s WALL ( 100 calls) Called by *egterg: h_psi : 12557.81s CPU 9032.39s WALL ( 76182 calls) s_psi : 520.39s CPU 399.18s WALL ( 76182 calls) g_psi : 11.53s CPU 9.72s WALL ( 62446 calls) cdiaghg : 3706.85s CPU 3486.56s WALL ( 76046 calls) cegterg:over : 619.58s CPU 612.14s WALL ( 62446 calls) cegterg:upda : 429.63s CPU 356.65s WALL ( 62446 calls) cegterg:last : 215.22s CPU 214.68s WALL ( 21139 calls) cdiaghg:chol : 132.32s CPU 128.81s WALL ( 76046 calls) cdiaghg:inve : 96.97s CPU 96.65s WALL ( 76046 calls) cdiaghg:para : 248.95s CPU 238.95s WALL ( 152092 calls) Called by h_psi: h_psi:vloc : 11466.75s CPU 8200.95s WALL ( 76182 calls) h_psi:vnl : 1076.39s CPU 820.58s WALL ( 76182 calls) add_vuspsi : 545.04s CPU 407.30s WALL ( 76182 calls) General routines calbec : 760.31s CPU 530.25s WALL ( 89782 calls) fft : 16.99s CPU 8.85s WALL ( 3123 calls) ffts : 1.23s CPU 0.64s WALL ( 804 calls) fftw : 13049.19s CPU 8912.52s WALL (28913092 calls) interpolate : 4.81s CPU 2.49s WALL ( 804 calls) davcio : 0.07s CPU 0.59s WALL ( 154 calls) Parallel routines fft_scatter : 9102.94s CPU 6620.04s WALL (28917019 calls) PWSCF : 6h 1m CPU 4h27m WALL This run was terminated on: 11:12:34 29Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=