Program PWSCF v.5.4.0 starts on 28Mar2017 at 23:16:41 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 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 94 49 14 3243 1228 195 Max 95 50 15 3244 1252 198 Sum 6777 3569 1053 233543 89385 14149 bravais-lattice index = 14 lattice parameter (alat) = 14.5790 a.u. unit-cell volume = 1459.1789 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 4 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)= 14.579049 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.723125 celldm(5)= -0.723125 celldm(6)= 0.446249 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.446249 0.894909 0.000000 ) a(3) = ( -0.723125 -0.447454 0.526190 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.498653 0.950228 ) b(2) = ( 0.000000 1.117432 0.950228 ) b(3) = ( 0.000000 0.000000 1.900456 ) 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 H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 3 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. # 4 for N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 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 atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) H 1.00 1.00790 H( 1.00) Tc 15.00 98.00000 Tc( 1.00) N 5.00 14.00670 N( 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 =( 0.7231246 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.4474544 ) ( 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 0.3167427), wk = 0.0133333 k( 3) = ( 0.0000000 0.0000000 0.6334853), wk = 0.0133333 k( 4) = ( 0.0000000 0.0000000 -0.9502280), wk = 0.0066667 k( 5) = ( 0.0000000 0.2234865 0.1900456), wk = 0.0066667 k( 6) = ( 0.0000000 0.2234865 0.5067883), wk = 0.0066667 k( 7) = ( 0.0000000 0.2234865 0.8235309), wk = 0.0066667 k( 8) = ( 0.0000000 0.2234865 -0.7601824), wk = 0.0066667 k( 9) = ( 0.0000000 0.2234865 -0.4434397), wk = 0.0066667 k( 10) = ( 0.0000000 0.2234865 -0.1266971), wk = 0.0066667 k( 11) = ( 0.0000000 0.4469730 0.3800912), wk = 0.0066667 k( 12) = ( 0.0000000 0.4469730 0.6968339), wk = 0.0066667 k( 13) = ( 0.0000000 0.4469730 1.0135765), wk = 0.0066667 k( 14) = ( 0.0000000 0.4469730 -0.5701368), wk = 0.0066667 k( 15) = ( 0.0000000 0.4469730 -0.2533941), wk = 0.0066667 k( 16) = ( 0.0000000 0.4469730 0.0633485), wk = 0.0066667 k( 17) = ( 0.2000000 -0.0997307 0.1900456), wk = 0.0066667 k( 18) = ( 0.2000000 -0.0997307 0.5067883), wk = 0.0066667 k( 19) = ( 0.2000000 -0.0997307 0.8235309), wk = 0.0066667 k( 20) = ( 0.2000000 -0.0997307 -0.7601824), wk = 0.0066667 k( 21) = ( 0.2000000 -0.0997307 -0.4434397), wk = 0.0066667 k( 22) = ( 0.2000000 -0.0997307 -0.1266971), wk = 0.0066667 k( 23) = ( 0.2000000 0.1237558 0.3800912), wk = 0.0066667 k( 24) = ( 0.2000000 0.1237558 0.6968339), wk = 0.0066667 k( 25) = ( 0.2000000 0.1237558 1.0135765), wk = 0.0066667 k( 26) = ( 0.2000000 0.1237558 -0.5701368), wk = 0.0066667 k( 27) = ( 0.2000000 0.1237558 -0.2533941), wk = 0.0066667 k( 28) = ( 0.2000000 0.1237558 0.0633485), wk = 0.0066667 k( 29) = ( 0.2000000 0.3472423 0.5701368), wk = 0.0066667 k( 30) = ( 0.2000000 0.3472423 0.8868795), wk = 0.0066667 k( 31) = ( 0.2000000 0.3472423 1.2036221), wk = 0.0066667 k( 32) = ( 0.2000000 0.3472423 -0.3800912), wk = 0.0066667 k( 33) = ( 0.2000000 0.3472423 -0.0633485), wk = 0.0066667 k( 34) = ( 0.2000000 0.3472423 0.2533941), wk = 0.0066667 k( 35) = ( 0.2000000 -0.5467036 -0.1900456), wk = 0.0066667 k( 36) = ( 0.2000000 -0.5467036 0.1266971), wk = 0.0066667 k( 37) = ( 0.2000000 -0.5467036 0.4434397), wk = 0.0066667 k( 38) = ( 0.2000000 -0.5467036 -1.1402736), wk = 0.0066667 k( 39) = ( 0.2000000 -0.5467036 -0.8235309), wk = 0.0066667 k( 40) = ( 0.2000000 -0.5467036 -0.5067883), wk = 0.0066667 k( 41) = ( 0.2000000 -0.3232171 0.0000000), wk = 0.0133333 k( 42) = ( 0.2000000 -0.3232171 0.3167427), wk = 0.0133333 k( 43) = ( 0.2000000 -0.3232171 0.6334853), wk = 0.0133333 k( 44) = ( 0.2000000 -0.3232171 -0.9502280), wk = 0.0133333 k( 45) = ( 0.4000000 -0.1994613 0.3800912), wk = 0.0066667 k( 46) = ( 0.4000000 -0.1994613 0.6968339), wk = 0.0066667 k( 47) = ( 0.4000000 -0.1994613 1.0135765), wk = 0.0066667 k( 48) = ( 0.4000000 -0.1994613 -0.5701368), wk = 0.0066667 k( 49) = ( 0.4000000 -0.1994613 -0.2533941), wk = 0.0066667 k( 50) = ( 0.4000000 -0.1994613 0.0633485), wk = 0.0066667 k( 51) = ( 0.4000000 0.0240251 0.5701368), wk = 0.0066667 k( 52) = ( 0.4000000 0.0240251 0.8868795), wk = 0.0066667 k( 53) = ( 0.4000000 0.0240251 1.2036221), wk = 0.0066667 k( 54) = ( 0.4000000 0.0240251 -0.3800912), wk = 0.0066667 k( 55) = ( 0.4000000 0.0240251 -0.0633485), wk = 0.0066667 k( 56) = ( 0.4000000 0.0240251 0.2533941), wk = 0.0066667 k( 57) = ( 0.4000000 0.2475116 0.7601824), wk = 0.0066667 k( 58) = ( 0.4000000 0.2475116 1.0769251), wk = 0.0066667 k( 59) = ( 0.4000000 0.2475116 1.3936677), wk = 0.0066667 k( 60) = ( 0.4000000 0.2475116 -0.1900456), wk = 0.0066667 k( 61) = ( 0.4000000 0.2475116 0.1266971), wk = 0.0066667 k( 62) = ( 0.4000000 0.2475116 0.4434397), wk = 0.0066667 k( 63) = ( 0.4000000 -0.6464343 0.0000000), wk = 0.0133333 k( 64) = ( 0.4000000 -0.6464343 0.3167427), wk = 0.0133333 k( 65) = ( 0.4000000 -0.6464343 0.6334853), wk = 0.0133333 k( 66) = ( 0.4000000 -0.6464343 -0.9502280), wk = 0.0133333 k( 67) = ( 0.4000000 -0.4229478 0.1900456), wk = 0.0066667 k( 68) = ( 0.4000000 -0.4229478 0.5067883), wk = 0.0066667 k( 69) = ( 0.4000000 -0.4229478 0.8235309), wk = 0.0066667 k( 70) = ( 0.4000000 -0.4229478 -0.7601824), wk = 0.0066667 k( 71) = ( 0.4000000 -0.4229478 -0.4434397), wk = 0.0066667 k( 72) = ( 0.4000000 -0.4229478 -0.1266971), wk = 0.0066667 k( 73) = ( 0.0000000 -0.2234865 0.1900456), wk = 0.0066667 k( 74) = ( 0.0000000 -0.2234865 0.5067883), wk = 0.0066667 k( 75) = ( 0.0000000 -0.2234865 0.8235309), wk = 0.0066667 k( 76) = ( 0.0000000 -0.2234865 -0.7601824), wk = 0.0066667 k( 77) = ( 0.0000000 -0.2234865 -0.4434397), wk = 0.0066667 k( 78) = ( 0.0000000 -0.2234865 -0.1266971), wk = 0.0066667 k( 79) = ( 0.0000000 -0.4469730 0.3800912), wk = 0.0066667 k( 80) = ( 0.0000000 -0.4469730 0.6968339), wk = 0.0066667 k( 81) = ( 0.0000000 -0.4469730 1.0135765), wk = 0.0066667 k( 82) = ( 0.0000000 -0.4469730 -0.5701368), wk = 0.0066667 k( 83) = ( 0.0000000 -0.4469730 -0.2533941), wk = 0.0066667 k( 84) = ( 0.0000000 -0.4469730 0.0633485), wk = 0.0066667 k( 85) = ( -0.2000000 0.0997307 0.1900456), wk = 0.0066667 k( 86) = ( -0.2000000 0.0997307 0.5067883), wk = 0.0066667 k( 87) = ( -0.2000000 0.0997307 0.8235309), wk = 0.0066667 k( 88) = ( -0.2000000 0.0997307 -0.7601824), wk = 0.0066667 k( 89) = ( -0.2000000 0.0997307 -0.4434397), wk = 0.0066667 k( 90) = ( -0.2000000 0.0997307 -0.1266971), wk = 0.0066667 k( 91) = ( -0.2000000 -0.1237558 0.3800912), wk = 0.0066667 k( 92) = ( -0.2000000 -0.1237558 0.6968339), wk = 0.0066667 k( 93) = ( -0.2000000 -0.1237558 1.0135765), wk = 0.0066667 k( 94) = ( -0.2000000 -0.1237558 -0.5701368), wk = 0.0066667 k( 95) = ( -0.2000000 -0.1237558 -0.2533941), wk = 0.0066667 k( 96) = ( -0.2000000 -0.1237558 0.0633485), wk = 0.0066667 k( 97) = ( -0.2000000 -0.3472423 0.5701368), wk = 0.0066667 k( 98) = ( -0.2000000 -0.3472423 0.8868795), wk = 0.0066667 k( 99) = ( -0.2000000 -0.3472423 1.2036221), wk = 0.0066667 k( 100) = ( -0.2000000 -0.3472423 -0.3800912), wk = 0.0066667 k( 101) = ( -0.2000000 -0.3472423 -0.0633485), wk = 0.0066667 k( 102) = ( -0.2000000 -0.3472423 0.2533941), wk = 0.0066667 k( 103) = ( -0.2000000 0.5467036 -0.1900456), wk = 0.0066667 k( 104) = ( -0.2000000 0.5467036 0.1266971), wk = 0.0066667 k( 105) = ( -0.2000000 0.5467036 0.4434397), wk = 0.0066667 k( 106) = ( -0.2000000 0.5467036 -1.1402736), wk = 0.0066667 k( 107) = ( -0.2000000 0.5467036 -0.8235309), wk = 0.0066667 k( 108) = ( -0.2000000 0.5467036 -0.5067883), wk = 0.0066667 k( 109) = ( -0.2000000 0.3232171 0.3167427), wk = 0.0133333 k( 110) = ( -0.2000000 0.3232171 0.6334853), wk = 0.0133333 k( 111) = ( -0.4000000 0.1994613 0.3800912), wk = 0.0066667 k( 112) = ( -0.4000000 0.1994613 0.6968339), wk = 0.0066667 k( 113) = ( -0.4000000 0.1994613 1.0135765), wk = 0.0066667 k( 114) = ( -0.4000000 0.1994613 -0.5701368), wk = 0.0066667 k( 115) = ( -0.4000000 0.1994613 -0.2533941), wk = 0.0066667 k( 116) = ( -0.4000000 0.1994613 0.0633485), wk = 0.0066667 k( 117) = ( -0.4000000 -0.0240251 0.5701368), wk = 0.0066667 k( 118) = ( -0.4000000 -0.0240251 0.8868795), wk = 0.0066667 k( 119) = ( -0.4000000 -0.0240251 1.2036221), wk = 0.0066667 k( 120) = ( -0.4000000 -0.0240251 -0.3800912), wk = 0.0066667 k( 121) = ( -0.4000000 -0.0240251 -0.0633485), wk = 0.0066667 k( 122) = ( -0.4000000 -0.0240251 0.2533941), wk = 0.0066667 k( 123) = ( -0.4000000 -0.2475116 0.7601824), wk = 0.0066667 k( 124) = ( -0.4000000 -0.2475116 1.0769251), wk = 0.0066667 k( 125) = ( -0.4000000 -0.2475116 1.3936677), wk = 0.0066667 k( 126) = ( -0.4000000 -0.2475116 -0.1900456), wk = 0.0066667 k( 127) = ( -0.4000000 -0.2475116 0.1266971), wk = 0.0066667 k( 128) = ( -0.4000000 -0.2475116 0.4434397), wk = 0.0066667 k( 129) = ( -0.4000000 0.6464343 0.3167427), wk = 0.0133333 k( 130) = ( -0.4000000 0.6464343 0.6334853), wk = 0.0133333 k( 131) = ( -0.4000000 0.4229478 0.1900456), wk = 0.0066667 k( 132) = ( -0.4000000 0.4229478 0.5067883), wk = 0.0066667 k( 133) = ( -0.4000000 0.4229478 0.8235309), wk = 0.0066667 k( 134) = ( -0.4000000 0.4229478 -0.7601824), wk = 0.0066667 k( 135) = ( -0.4000000 0.4229478 -0.4434397), wk = 0.0066667 k( 136) = ( -0.4000000 0.4229478 -0.1266971), 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: 233543 G-vectors FFT dimensions: ( 100, 100, 100) Smooth grid: 89385 G-vectors FFT dimensions: ( 72, 72, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.57 Mb ( 324, 116) NL pseudopotentials 0.55 Mb ( 162, 224) Each V/rho on FFT grid 0.31 Mb ( 20000) Each G-vector array 0.02 Mb ( 3244) G-vector shells 0.01 Mb ( 1535) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.29 Mb ( 324, 464) Each subspace H/S matrix 0.09 Mb ( 77, 77) Each matrix 0.79 Mb ( 224, 2, 116) Arrays for rho mixing 2.44 Mb ( 20000, 8) Initial potential from superposition of free atoms starting charge 95.99862, renormalised to 96.00000 Starting wfc are 148 randomized atomic wfcs total cpu time spent up to now is 36.9 secs per-process dynamical memory: 9.4 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.9 total cpu time spent up to now is 116.6 secs total energy = -633.05252248 Ry Harris-Foulkes estimate = -638.27429029 Ry estimated scf accuracy < 7.02307825 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.32E-03, avg # of iterations = 3.0 negative rho (up, down): 2.704E-01 0.000E+00 total cpu time spent up to now is 210.7 secs total energy = -633.74281324 Ry Harris-Foulkes estimate = -642.58359386 Ry estimated scf accuracy < 41.26321162 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.32E-03, avg # of iterations = 4.0 negative rho (up, down): 5.785E+01 0.000E+00 total cpu time spent up to now is 328.1 secs total energy = -586.56037321 Ry Harris-Foulkes estimate = -838.55774542 Ry estimated scf accuracy < 1156567.67017942 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.32E-03, avg # of iterations = 4.0 negative rho (up, down): 6.556E+01 0.000E+00 total cpu time spent up to now is 451.9 secs total energy = -439.76015025 Ry Harris-Foulkes estimate = -913.92603212 Ry estimated scf accuracy < 1187397.86326513 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.32E-03, avg # of iterations = 4.1 negative rho (up, down): 3.104E+01 0.000E+00 total cpu time spent up to now is 577.5 secs total energy = -553.69926645 Ry Harris-Foulkes estimate = -675.33612707 Ry estimated scf accuracy < 793925.15919619 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.32E-03, avg # of iterations = 5.2 negative rho (up, down): 3.108E+00 0.000E+00 total cpu time spent up to now is 689.4 secs total energy = -633.34094523 Ry Harris-Foulkes estimate = -642.74930991 Ry estimated scf accuracy < 388.44221153 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.32E-03, avg # of iterations = 5.0 negative rho (up, down): 6.135E+01 0.000E+00 total cpu time spent up to now is 824.1 secs total energy = -413.87810664 Ry Harris-Foulkes estimate = -823.58331321 Ry estimated scf accuracy < 1150452.75527437 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.32E-03, avg # of iterations = 4.0 negative rho (up, down): 3.247E+01 0.000E+00 total cpu time spent up to now is 949.3 secs total energy = -680.32882350 Ry Harris-Foulkes estimate = -686.69175569 Ry estimated scf accuracy < 908302.79032160 Ry iteration # 9 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.32E-03, avg # of iterations = 4.0 negative rho (up, down): 6.490E+01 0.000E+00 total cpu time spent up to now is 1053.4 secs total energy = -583.68564167 Ry Harris-Foulkes estimate = -717.10678230 Ry estimated scf accuracy < 1021456.03263010 Ry iteration # 10 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.32E-03, avg # of iterations = 5.0 negative rho (up, down): 3.505E+01 0.000E+00 total cpu time spent up to now is 1160.0 secs total energy = -771.26407832 Ry Harris-Foulkes estimate = -653.12400086 Ry estimated scf accuracy < 283482.38973966 Ry iteration # 11 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.32E-03, avg # of iterations = 4.0 negative rho (up, down): 7.236E+01 0.000E+00 total cpu time spent up to now is 1283.4 secs total energy = -1088.56589269 Ry Harris-Foulkes estimate = -977.47231583 Ry estimated scf accuracy < 1208618.18470388 Ry iteration # 12 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.32E-03, avg # of iterations = 3.9 negative rho (up, down): 8.627E+01 0.000E+00 total cpu time spent up to now is 1364.2 secs total energy = -615.19236535 Ry Harris-Foulkes estimate = -1092.73178168 Ry estimated scf accuracy < 1239568.59867792 Ry iteration # 13 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.32E-03, avg # of iterations = 4.0 negative rho (up, down): 7.002E+01 0.000E+00 total cpu time spent up to now is 1482.4 secs total energy = -722.10941735 Ry Harris-Foulkes estimate = -677.19625314 Ry estimated scf accuracy < 728799.52643467 Ry iteration # 14 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.32E-03, avg # of iterations = 4.0 negative rho (up, down): 7.432E+01 0.000E+00 total cpu time spent up to now is 1591.5 secs total energy = -513.90091825 Ry Harris-Foulkes estimate = -762.95201712 Ry estimated scf accuracy < 1077321.85332739 Ry iteration # 15 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.32E-03, avg # of iterations = 4.7 negative rho (up, down): 3.587E+01 0.000E+00 total cpu time spent up to now is 1723.5 secs total energy = -593.75207611 Ry Harris-Foulkes estimate = -669.82262901 Ry estimated scf accuracy < 476963.92926705 Ry iteration # 16 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.32E-03, avg # of iterations = 4.1 negative rho (up, down): 6.640E+01 0.000E+00 total cpu time spent up to now is 1854.0 secs total energy = -755.55836460 Ry Harris-Foulkes estimate = -878.83866696 Ry estimated scf accuracy < 1115313.64063556 Ry iteration # 17 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.32E-03, avg # of iterations = 5.0 negative rho (up, down): 8.143E+01 0.000E+00 total cpu time spent up to now is 1999.4 secs total energy = -731.77506010 Ry Harris-Foulkes estimate = -821.75844503 Ry estimated scf accuracy < 984094.48926449 Ry iteration # 18 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.32E-03, avg # of iterations = 4.0 negative rho (up, down): 7.978E+01 0.000E+00 total cpu time spent up to now is 2124.2 secs total energy = -675.29684349 Ry Harris-Foulkes estimate = -784.44384668 Ry estimated scf accuracy < 1064868.01335954 Ry iteration # 19 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.32E-03, avg # of iterations = 4.9 negative rho (up, down): 6.565E+01 0.000E+00 total cpu time spent up to now is 2218.1 secs total energy = -645.64043262 Ry Harris-Foulkes estimate = -692.23710729 Ry estimated scf accuracy < 549100.46351680 Ry iteration # 20 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.32E-03, avg # of iterations = 4.0 negative rho (up, down): 6.779E+01 0.000E+00 total cpu time spent up to now is 2341.9 secs total energy = -577.51970716 Ry Harris-Foulkes estimate = -772.88255520 Ry estimated scf accuracy < 906957.80598308 Ry iteration # 21 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.32E-03, avg # of iterations = 4.0 negative rho (up, down): 5.854E+01 0.000E+00 total cpu time spent up to now is 2467.7 secs total energy = -587.71519459 Ry Harris-Foulkes estimate = -809.95187003 Ry estimated scf accuracy < 1095889.93647698 Ry iteration # 22 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.32E-03, avg # of iterations = 4.0 negative rho (up, down): 6.708E+01 0.000E+00 total cpu time spent up to now is 2597.6 secs total energy = -542.76948782 Ry Harris-Foulkes estimate = -797.82861796 Ry estimated scf accuracy < 1097997.54846156 Ry iteration # 23 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.32E-03, avg # of iterations = 4.3 negative rho (up, down): 4.561E+01 0.000E+00 total cpu time spent up to now is 2727.3 secs total energy = -730.14003182 Ry Harris-Foulkes estimate = -662.69521569 Ry estimated scf accuracy < 316196.45090742 Ry iteration # 24 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.32E-03, avg # of iterations = 5.0 negative rho (up, down): 7.889E+01 0.000E+00 total cpu time spent up to now is 2861.4 secs total energy = -444.61598933 Ry Harris-Foulkes estimate = -866.13012334 Ry estimated scf accuracy < 1157097.38840674 Ry iteration # 25 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.32E-03, avg # of iterations = 5.0 negative rho (up, down): 5.542E+01 0.000E+00 total cpu time spent up to now is 2999.3 secs total energy = -819.13516105 Ry Harris-Foulkes estimate = -979.34012672 Ry estimated scf accuracy < 536818.01199336 Ry iteration # 26 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.32E-03, avg # of iterations = 5.0 negative rho (up, down): 7.419E+01 0.000E+00 total cpu time spent up to now is 3142.6 secs total energy = -892.27885678 Ry Harris-Foulkes estimate = -1009.26020541 Ry estimated scf accuracy < 1219732.98305250 Ry iteration # 27 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.32E-03, avg # of iterations = 4.1 negative rho (up, down): 8.366E+01 0.000E+00 total cpu time spent up to now is 3252.8 secs total energy = -839.60771475 Ry Harris-Foulkes estimate = -927.34243572 Ry estimated scf accuracy < 1181939.14075759 Ry iteration # 28 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.32E-03, avg # of iterations = 4.0 negative rho (up, down): 8.292E+01 0.000E+00 total cpu time spent up to now is 3351.0 secs total energy = -740.72606794 Ry Harris-Foulkes estimate = -880.95171051 Ry estimated scf accuracy < 1100872.63144143 Ry iteration # 29 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.32E-03, avg # of iterations = 5.0 negative rho (up, down): 8.493E+01 0.000E+00 total cpu time spent up to now is 3491.3 secs total energy = -521.78429597 Ry Harris-Foulkes estimate = -922.39919964 Ry estimated scf accuracy < 1065960.10820010 Ry iteration # 30 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.32E-03, avg # of iterations = 5.0 negative rho (up, down): 6.040E+01 0.000E+00 total cpu time spent up to now is 3629.3 secs total energy = -612.01521389 Ry Harris-Foulkes estimate = -817.83780461 Ry estimated scf accuracy < 233841.46606326 Ry iteration # 31 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.32E-03, avg # of iterations = 5.0 negative rho (up, down): 6.971E+01 0.000E+00 total cpu time spent up to now is 3762.3 secs total energy = -652.66172464 Ry Harris-Foulkes estimate = -768.42139764 Ry estimated scf accuracy < 1074192.27679257 Ry iteration # 32 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.32E-03, avg # of iterations = 4.0 negative rho (up, down): 5.846E+01 0.000E+00 total cpu time spent up to now is 3879.3 secs total energy = -818.60679354 Ry Harris-Foulkes estimate = -670.62312408 Ry estimated scf accuracy < 461936.89608086 Ry iteration # 33 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.32E-03, avg # of iterations = 4.0 negative rho (up, down): 8.986E+01 0.000E+00 total cpu time spent up to now is 4001.1 secs total energy = -96.27385107 Ry Harris-Foulkes estimate = -929.44995884 Ry estimated scf accuracy < 1191397.17116630 Ry iteration # 34 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.32E-03, avg # of iterations = 11.4 negative rho (up, down): 5.691E+01 0.000E+00 total cpu time spent up to now is 4222.2 secs total energy = -537.91950913 Ry Harris-Foulkes estimate = -1629.99298829 Ry estimated scf accuracy < 1092901.78320587 Ry iteration # 35 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.32E-03, avg # of iterations = 7.2 negative rho (up, down): 6.734E+01 0.000E+00 total cpu time spent up to now is 4398.1 secs total energy = -813.56962455 Ry Harris-Foulkes estimate = -812.27742702 Ry estimated scf accuracy < 1103026.11518701 Ry iteration # 36 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.32E-03, avg # of iterations = 4.1 negative rho (up, down): 8.209E+01 0.000E+00 total cpu time spent up to now is 4521.5 secs total energy = -600.21702594 Ry Harris-Foulkes estimate = -870.36092008 Ry estimated scf accuracy < 1153987.13324820 Ry iteration # 37 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.32E-03, avg # of iterations = 4.1 negative rho (up, down): 7.220E+01 0.000E+00 total cpu time spent up to now is 4648.3 secs total energy = -673.90815431 Ry Harris-Foulkes estimate = -914.25357608 Ry estimated scf accuracy < 994536.75002708 Ry iteration # 38 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.32E-03, avg # of iterations = 4.0 negative rho (up, down): 8.188E+01 0.000E+00 total cpu time spent up to now is 4776.9 secs total energy = -845.76004871 Ry Harris-Foulkes estimate = -841.43932401 Ry estimated scf accuracy < 945589.03278277 Ry iteration # 39 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.32E-03, avg # of iterations = 4.0 negative rho (up, down): 8.291E+01 0.000E+00 total cpu time spent up to now is 4906.3 secs total energy = -773.54276954 Ry Harris-Foulkes estimate = -909.99478871 Ry estimated scf accuracy < 1178671.84718470 Ry iteration # 40 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.32E-03, avg # of iterations = 4.0 negative rho (up, down): 8.171E+01 0.000E+00 total cpu time spent up to now is 5001.8 secs total energy = -595.44183870 Ry Harris-Foulkes estimate = -794.02890781 Ry estimated scf accuracy < 1026732.97724542 Ry iteration # 41 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.32E-03, avg # of iterations = 4.1 negative rho (up, down): 2.496E+01 0.000E+00 total cpu time spent up to now is 5113.3 secs total energy = -644.26210818 Ry Harris-Foulkes estimate = -649.57125164 Ry estimated scf accuracy < 37331.08372988 Ry iteration # 42 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.32E-03, avg # of iterations = 4.0 negative rho (up, down): 5.845E+01 0.000E+00 total cpu time spent up to now is 5237.3 secs total energy = -655.21861113 Ry Harris-Foulkes estimate = -730.61283258 Ry estimated scf accuracy < 937305.89314194 Ry iteration # 43 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.32E-03, avg # of iterations = 5.0 negative rho (up, down): 6.146E+01 0.000E+00 total cpu time spent up to now is 5377.8 secs total energy = -611.56087899 Ry Harris-Foulkes estimate = -710.94725740 Ry estimated scf accuracy < 627047.55646752 Ry iteration # 44 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.32E-03, avg # of iterations = 5.0 negative rho (up, down): 6.406E+01 0.000E+00 total cpu time spent up to now is 5519.4 secs total energy = -679.67729134 Ry Harris-Foulkes estimate = -708.50981663 Ry estimated scf accuracy < 861141.04050108 Ry iteration # 45 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.32E-03, avg # of iterations = 3.9 negative rho (up, down): 7.220E+01 0.000E+00 total cpu time spent up to now is 5637.1 secs total energy = -654.92624400 Ry Harris-Foulkes estimate = -718.13188768 Ry estimated scf accuracy < 938035.31209926 Ry iteration # 46 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.32E-03, avg # of iterations = 4.0 negative rho (up, down): 7.484E+01 0.000E+00 total cpu time spent up to now is 5759.2 secs total energy = -607.09393261 Ry Harris-Foulkes estimate = -725.78314284 Ry estimated scf accuracy < 1016021.84639865 Ry iteration # 47 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.32E-03, avg # of iterations = 4.0 negative rho (up, down): 6.991E+01 0.000E+00 total cpu time spent up to now is 5887.9 secs total energy = -750.79796437 Ry Harris-Foulkes estimate = -798.75062898 Ry estimated scf accuracy < 990153.99267605 Ry iteration # 48 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.32E-03, avg # of iterations = 4.0 negative rho (up, down): 7.682E+01 0.000E+00 total cpu time spent up to now is 6012.6 secs total energy = -860.06782297 Ry Harris-Foulkes estimate = -810.55449745 Ry estimated scf accuracy < 1125487.44132765 Ry iteration # 49 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.32E-03, avg # of iterations = 4.0 negative rho (up, down): 8.518E+01 0.000E+00 total cpu time spent up to now is 6117.6 secs total energy = -609.37186709 Ry Harris-Foulkes estimate = -877.48570852 Ry estimated scf accuracy < 1153554.83234197 Ry iteration # 50 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.32E-03, avg # of iterations = 4.0 negative rho (up, down): 6.177E+01 0.000E+00 total cpu time spent up to now is 6242.1 secs total energy = -371.15857791 Ry Harris-Foulkes estimate = -680.30032752 Ry estimated scf accuracy < 259146.76776847 Ry iteration # 51 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.32E-03, avg # of iterations = 6.0 negative rho (up, down): 4.908E+01 0.000E+00 total cpu time spent up to now is 6404.7 secs total energy = -826.49160223 Ry Harris-Foulkes estimate = -1223.25985126 Ry estimated scf accuracy < 888916.13270398 Ry iteration # 52 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.32E-03, avg # of iterations = 8.0 negative rho (up, down): 7.114E+01 0.000E+00 total cpu time spent up to now is 6585.3 secs total energy = -903.27711784 Ry Harris-Foulkes estimate = -1026.95639815 Ry estimated scf accuracy < 1175717.06724486 Ry iteration # 53 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.32E-03, avg # of iterations = 6.1 negative rho (up, down): 8.378E+01 0.000E+00 total cpu time spent up to now is 6753.6 secs total energy = -810.76068172 Ry Harris-Foulkes estimate = -957.57830839 Ry estimated scf accuracy < 1192888.54320120 Ry iteration # 54 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.32E-03, avg # of iterations = 4.9 negative rho (up, down): 8.413E+01 0.000E+00 total cpu time spent up to now is 6888.8 secs total energy = -756.93670979 Ry Harris-Foulkes estimate = -847.72059296 Ry estimated scf accuracy < 1112419.95097513 Ry iteration # 55 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.32E-03, avg # of iterations = 4.0 negative rho (up, down): 7.674E+01 0.000E+00 total cpu time spent up to now is 7017.7 secs total energy = -767.81806071 Ry Harris-Foulkes estimate = -800.87593686 Ry estimated scf accuracy < 795949.42388800 Ry iteration # 56 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.32E-03, avg # of iterations = 5.0 negative rho (up, down): 7.807E+01 0.000E+00 total cpu time spent up to now is 7165.1 secs total energy = -855.29664018 Ry Harris-Foulkes estimate = -930.02855824 Ry estimated scf accuracy < 1019373.16032792 Ry iteration # 57 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.32E-03, avg # of iterations = 5.0 negative rho (up, down): 8.260E+01 0.000E+00 total cpu time spent up to now is 7310.7 secs total energy = -619.72680850 Ry Harris-Foulkes estimate = -1041.05257456 Ry estimated scf accuracy < 1209440.00513149 Ry iteration # 58 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.32E-03, avg # of iterations = 4.6 negative rho (up, down): 7.485E+01 0.000E+00 total cpu time spent up to now is 7451.1 secs total energy = -563.47500207 Ry Harris-Foulkes estimate = -905.07185862 Ry estimated scf accuracy < 714006.34852914 Ry iteration # 59 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.32E-03, avg # of iterations = 5.0 negative rho (up, down): 4.955E+01 0.000E+00 total cpu time spent up to now is 7598.7 secs total energy = -441.00926490 Ry Harris-Foulkes estimate = -716.09692363 Ry estimated scf accuracy < 250131.17675963 Ry iteration # 60 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.32E-03, avg # of iterations = 7.2 negative rho (up, down): 5.456E+01 0.000E+00 total cpu time spent up to now is 7767.8 secs total energy = -706.10639060 Ry Harris-Foulkes estimate = -1381.01287461 Ry estimated scf accuracy < 859827.66919924 Ry iteration # 61 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.32E-03, avg # of iterations = 8.2 negative rho (up, down): 7.516E+01 0.000E+00 total cpu time spent up to now is 7945.0 secs total energy = -600.51628997 Ry Harris-Foulkes estimate = -865.64008808 Ry estimated scf accuracy < 1073965.73190059 Ry iteration # 62 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.32E-03, avg # of iterations = 4.0 negative rho (up, down): 3.779E+01 0.000E+00 total cpu time spent up to now is 8071.6 secs total energy = -721.17368170 Ry Harris-Foulkes estimate = -654.32466328 Ry estimated scf accuracy < 141510.69604009 Ry iteration # 63 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.32E-03, avg # of iterations = 4.0 negative rho (up, down): 7.315E+01 0.000E+00 total cpu time spent up to now is 8193.6 secs total energy = -748.12825719 Ry Harris-Foulkes estimate = -819.43221994 Ry estimated scf accuracy < 1144134.36593763 Ry iteration # 64 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.32E-03, avg # of iterations = 4.0 negative rho (up, down): 7.271E+01 0.000E+00 total cpu time spent up to now is 8321.6 secs total energy = -890.15453555 Ry Harris-Foulkes estimate = -832.32443804 Ry estimated scf accuracy < 856323.71982692 Ry iteration # 65 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.32E-03, avg # of iterations = 4.0 negative rho (up, down): 8.698E+01 0.000E+00 total cpu time spent up to now is 8449.3 secs total energy = -479.87548084 Ry Harris-Foulkes estimate = -984.28800954 Ry estimated scf accuracy < 1203027.73763046 Ry iteration # 66 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.32E-03, avg # of iterations = 5.0 negative rho (up, down): 6.712E+01 0.000E+00 total cpu time spent up to now is 8589.8 secs total energy = -686.10480717 Ry Harris-Foulkes estimate = -1046.05373427 Ry estimated scf accuracy < 1026099.94908818 Ry iteration # 67 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.32E-03, avg # of iterations = 5.0 negative rho (up, down): 7.466E+01 0.000E+00 total cpu time spent up to now is 8735.4 secs total energy = -733.11587824 Ry Harris-Foulkes estimate = -792.38943763 Ry estimated scf accuracy < 1031405.00528317 Ry iteration # 68 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.32E-03, avg # of iterations = 4.0 negative rho (up, down): 7.789E+01 0.000E+00 total cpu time spent up to now is 8858.6 secs total energy = -788.49010887 Ry Harris-Foulkes estimate = -774.92027795 Ry estimated scf accuracy < 1038982.44692769 Ry iteration # 69 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.32E-03, avg # of iterations = 4.0 negative rho (up, down): 7.888E+01 0.000E+00 total cpu time spent up to now is 8988.1 secs total energy = -739.84307534 Ry Harris-Foulkes estimate = -1063.09238668 Ry estimated scf accuracy < 1196040.29398280 Ry iteration # 70 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.32E-03, avg # of iterations = 5.0 negative rho (up, down): 8.229E+01 0.000E+00 total cpu time spent up to now is 9122.2 secs total energy = -879.17866463 Ry Harris-Foulkes estimate = -790.52651796 Ry estimated scf accuracy < 1115685.10344436 Ry iteration # 71 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.32E-03, avg # of iterations = 4.0 negative rho (up, down): 8.550E+01 0.000E+00 total cpu time spent up to now is 9244.2 secs total energy = -1168.68042531 Ry Harris-Foulkes estimate = -982.64573509 Ry estimated scf accuracy < 1191217.51710160 Ry iteration # 72 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.32E-03, avg # of iterations = 4.3 negative rho (up, down): 9.298E+01 0.000E+00 total cpu time spent up to now is 9377.5 secs total energy = -533.88126638 Ry Harris-Foulkes estimate = -1221.80547260 Ry estimated scf accuracy < 1274652.98044108 Ry iteration # 73 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.32E-03, avg # of iterations = 4.0 negative rho (up, down): 6.638E+01 0.000E+00 total cpu time spent up to now is 9507.4 secs total energy = -527.90229322 Ry Harris-Foulkes estimate = -865.63052449 Ry estimated scf accuracy < 12209.06206150 Ry iteration # 74 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.32E-03, avg # of iterations = 4.2 negative rho (up, down): 7.286E+01 0.000E+00 total cpu time spent up to now is 9641.2 secs total energy = -15.51177282 Ry Harris-Foulkes estimate = -809.90701489 Ry estimated scf accuracy < 1035419.11624000 Ry iteration # 75 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.32E-03, avg # of iterations = 8.0 negative rho (up, down): 6.114E+01 0.000E+00 total cpu time spent up to now is 9824.2 secs total energy = -821.31943689 Ry Harris-Foulkes estimate = -2065.98773357 Ry estimated scf accuracy < 1118735.62392128 Ry iteration # 76 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.32E-03, avg # of iterations = 5.0 negative rho (up, down): 7.867E+01 0.000E+00 total cpu time spent up to now is 9979.3 secs total energy = -940.77190947 Ry Harris-Foulkes estimate = -1011.76423950 Ry estimated scf accuracy < 1180414.93735512 Ry iteration # 77 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.32E-03, avg # of iterations = 4.3 negative rho (up, down): 8.255E+01 0.000E+00 total cpu time spent up to now is 10106.0 secs total energy = -878.76838618 Ry Harris-Foulkes estimate = -1087.39028808 Ry estimated scf accuracy < 1206914.51357106 Ry iteration # 78 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.32E-03, avg # of iterations = 4.0 negative rho (up, down): 7.880E+01 0.000E+00 total cpu time spent up to now is 10230.7 secs total energy = -664.07237293 Ry Harris-Foulkes estimate = -1029.51842150 Ry estimated scf accuracy < 1194078.44234696 Ry iteration # 79 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.32E-03, avg # of iterations = 4.0 negative rho (up, down): 6.880E+01 0.000E+00 total cpu time spent up to now is 10363.4 secs total energy = -836.00626387 Ry Harris-Foulkes estimate = -731.18389785 Ry estimated scf accuracy < 850234.59546947 Ry iteration # 80 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.32E-03, avg # of iterations = 4.0 negative rho (up, down): 8.139E+01 0.000E+00 total cpu time spent up to now is 10489.5 secs total energy = -775.86015116 Ry Harris-Foulkes estimate = -873.75968348 Ry estimated scf accuracy < 1164126.82169829 Ry iteration # 81 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.32E-03, avg # of iterations = 4.0 negative rho (up, down): 8.139E+01 0.000E+00 total cpu time spent up to now is 10593.3 secs total energy = -782.47349013 Ry Harris-Foulkes estimate = -838.33244105 Ry estimated scf accuracy < 1094951.00847129 Ry iteration # 82 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.32E-03, avg # of iterations = 5.0 negative rho (up, down): 7.495E+01 0.000E+00 total cpu time spent up to now is 10732.6 secs total energy = -687.06156521 Ry Harris-Foulkes estimate = -886.96912358 Ry estimated scf accuracy < 919990.55228312 Ry iteration # 83 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.32E-03, avg # of iterations = 4.0 negative rho (up, down): 7.300E+01 0.000E+00 total cpu time spent up to now is 10862.0 secs total energy = -634.69868519 Ry Harris-Foulkes estimate = -765.67647835 Ry estimated scf accuracy < 1064049.07960903 Ry iteration # 84 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.32E-03, avg # of iterations = 4.0 negative rho (up, down): 6.654E+01 0.000E+00 total cpu time spent up to now is 10990.0 secs total energy = -949.90918126 Ry Harris-Foulkes estimate = -795.94709416 Ry estimated scf accuracy < 1067373.47045552 Ry iteration # 85 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.32E-03, avg # of iterations = 4.0 negative rho (up, down): 8.035E+01 0.000E+00 total cpu time spent up to now is 11101.2 secs total energy = -1037.59444411 Ry Harris-Foulkes estimate = -976.70571060 Ry estimated scf accuracy < 1208692.64481422 Ry iteration # 86 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.32E-03, avg # of iterations = 4.1 negative rho (up, down): 8.472E+01 0.000E+00 total cpu time spent up to now is 11229.9 secs total energy = -966.69415222 Ry Harris-Foulkes estimate = -1097.01615850 Ry estimated scf accuracy < 1236841.79964488 Ry iteration # 87 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.32E-03, avg # of iterations = 4.0 negative rho (up, down): 8.771E+01 0.000E+00 total cpu time spent up to now is 11353.7 secs total energy = -895.16074561 Ry Harris-Foulkes estimate = -983.82077797 Ry estimated scf accuracy < 1192958.80675110 Ry iteration # 88 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.32E-03, avg # of iterations = 4.0 negative rho (up, down): 8.657E+01 0.000E+00 total cpu time spent up to now is 11450.1 secs total energy = -622.23127617 Ry Harris-Foulkes estimate = -927.83597987 Ry estimated scf accuracy < 1184783.67755346 Ry iteration # 89 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.32E-03, avg # of iterations = 4.0 negative rho (up, down): 5.757E+01 0.000E+00 total cpu time spent up to now is 11566.8 secs total energy = -805.74636598 Ry Harris-Foulkes estimate = -683.16164210 Ry estimated scf accuracy < 489496.98771740 Ry iteration # 90 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.32E-03, avg # of iterations = 5.0 negative rho (up, down): 8.262E+01 0.000E+00 total cpu time spent up to now is 11695.1 secs total energy = -569.42989743 Ry Harris-Foulkes estimate = -1026.85175526 Ry estimated scf accuracy < 1225857.23459108 Ry iteration # 91 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.32E-03, avg # of iterations = 5.0 negative rho (up, down): 6.823E+01 0.000E+00 total cpu time spent up to now is 11835.7 secs total energy = -620.09044587 Ry Harris-Foulkes estimate = -939.19927675 Ry estimated scf accuracy < 591844.48190950 Ry iteration # 92 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.32E-03, avg # of iterations = 6.7 negative rho (up, down): 7.677E+01 0.000E+00 total cpu time spent up to now is 11993.0 secs total energy = -560.85013858 Ry Harris-Foulkes estimate = -861.46919026 Ry estimated scf accuracy < 672801.56803150 Ry iteration # 93 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.32E-03, avg # of iterations = 4.0 negative rho (up, down): 6.574E+01 0.000E+00 total cpu time spent up to now is 12126.1 secs total energy = -694.94431222 Ry Harris-Foulkes estimate = -828.91032857 Ry estimated scf accuracy < 375886.81271029 Ry iteration # 94 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.32E-03, avg # of iterations = 4.6 negative rho (up, down): 7.480E+01 0.000E+00 total cpu time spent up to now is 12251.8 secs total energy = -858.98896436 Ry Harris-Foulkes estimate = -901.04603458 Ry estimated scf accuracy < 1171819.51092078 Ry iteration # 95 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.32E-03, avg # of iterations = 4.0 negative rho (up, down): 7.914E+01 0.000E+00 total cpu time spent up to now is 12384.2 secs total energy = -887.46571624 Ry Harris-Foulkes estimate = -998.28049559 Ry estimated scf accuracy < 1187550.69709804 Ry iteration # 96 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.32E-03, avg # of iterations = 5.0 negative rho (up, down): 8.515E+01 0.000E+00 total cpu time spent up to now is 12522.0 secs total energy = -940.47737497 Ry Harris-Foulkes estimate = -969.98343306 Ry estimated scf accuracy < 1195665.74927174 Ry iteration # 97 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.32E-03, avg # of iterations = 4.0 negative rho (up, down): 8.670E+01 0.000E+00 total cpu time spent up to now is 12628.2 secs total energy = -900.56275259 Ry Harris-Foulkes estimate = -959.99053157 Ry estimated scf accuracy < 1175549.35269568 Ry iteration # 98 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.32E-03, avg # of iterations = 4.1 negative rho (up, down): 9.749E+01 0.000E+00 total cpu time spent up to now is 12735.8 secs total energy = -270.42722592 Ry Harris-Foulkes estimate = -945.11665809 Ry estimated scf accuracy < 1141196.75751717 Ry iteration # 99 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.32E-03, avg # of iterations = 6.0 negative rho (up, down): 5.593E+01 0.000E+00 total cpu time spent up to now is 12884.7 secs total energy = -525.55013948 Ry Harris-Foulkes estimate = -1273.22680649 Ry estimated scf accuracy < 196255.09139695 Ry iteration #100 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.32E-03, avg # of iterations = 5.0 negative rho (up, down): 5.129E+01 0.000E+00 total cpu time spent up to now is 13040.5 secs total energy = -686.82280634 Ry Harris-Foulkes estimate = -762.78591329 Ry estimated scf accuracy < 691076.04820013 Ry End of self-consistent calculation convergence NOT achieved after 100 iterations: stopping Writing output data file TcH4NO4.save init_run : 65.62s CPU 34.64s WALL ( 1 calls) electrons : 18178.52s CPU 13003.83s WALL ( 1 calls) Called by init_run: wfcinit : 63.86s CPU 33.60s WALL ( 1 calls) potinit : 0.43s CPU 0.22s WALL ( 1 calls) Called by electrons: c_bands : 15876.04s CPU 11785.69s WALL ( 100 calls) sum_band : 2268.47s CPU 1198.99s WALL ( 100 calls) v_of_rho : 5.14s CPU 2.65s WALL ( 101 calls) v_h : 0.36s CPU 0.17s WALL ( 101 calls) v_xc : 4.79s CPU 2.48s WALL ( 101 calls) newd : 23.51s CPU 13.59s WALL ( 101 calls) mix_rho : 2.98s CPU 1.52s WALL ( 100 calls) Called by c_bands: init_us_2 : 24.20s CPU 12.70s WALL ( 27336 calls) cegterg : 15696.16s CPU 11691.39s WALL ( 13600 calls) Called by sum_band: sum_band:bec : 169.34s CPU 85.91s WALL ( 13600 calls) addusdens : 12.91s CPU 8.49s WALL ( 100 calls) Called by *egterg: h_psi : 10730.66s CPU 7369.07s WALL ( 76595 calls) s_psi : 497.38s CPU 363.80s WALL ( 76595 calls) g_psi : 12.38s CPU 9.98s WALL ( 62859 calls) cdiaghg : 2817.53s CPU 2572.86s WALL ( 76459 calls) cegterg:over : 625.41s CPU 578.11s WALL ( 62859 calls) cegterg:upda : 460.74s CPU 369.23s WALL ( 62859 calls) cegterg:last : 211.44s CPU 210.78s WALL ( 21407 calls) cdiaghg:chol : 123.46s CPU 117.80s WALL ( 76459 calls) cdiaghg:inve : 86.39s CPU 85.08s WALL ( 76459 calls) cdiaghg:para : 193.56s CPU 185.75s WALL ( 152918 calls) Called by h_psi: h_psi:vloc : 9702.21s CPU 6625.66s WALL ( 76595 calls) h_psi:vnl : 1006.08s CPU 728.49s WALL ( 76595 calls) add_vuspsi : 491.40s CPU 348.13s WALL ( 76595 calls) General routines calbec : 718.55s CPU 484.47s WALL ( 90195 calls) fft : 12.58s CPU 6.62s WALL ( 3123 calls) ffts : 0.94s CPU 0.48s WALL ( 804 calls) fftw : 10746.56s CPU 7066.78s WALL (29456236 calls) interpolate : 3.48s CPU 1.84s WALL ( 804 calls) davcio : 0.04s CPU 2.41s WALL ( 154 calls) Parallel routines fft_scatter : 6679.24s CPU 4714.70s WALL (29460163 calls) PWSCF : 5h 4m CPU 3h37m WALL This run was terminated on: 2:54: 8 29Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=