Program PWSCF v.5.4.0 starts on 28Mar2017 at 16:31:13 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 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 37 37 11 1752 1752 290 Max 38 38 12 1761 1761 296 Sum 2713 2713 823 126393 126393 21005 bravais-lattice index = 14 lattice parameter (alat) = 13.0139 a.u. unit-cell volume = 1309.7098 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 2 number of electrons = 200.00 number of Kohn-Sham states= 240 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 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)= 13.013924 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.111930 celldm(5)= -0.111930 celldm(6)= -0.776140 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.776140 0.630560 0.000000 ) a(3) = ( -0.111930 -0.315280 0.942375 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 1.230874 0.530575 ) b(2) = ( 0.000000 1.585891 0.530575 ) b(3) = ( 0.000000 0.000000 1.061149 ) PseudoPot. # 1 for Mn read from file: /users/gautes/Pseudo/Mn.rel-pbe-oncvpsp.UPF MD5 check sum: d838f0974ec4eb0180564ac5264e0bcc Pseudo is Norm-conserving, Zval = 15.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1464 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 PseudoPot. # 2 for P read from file: /users/gautes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 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 1147 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 Mn 15.00 54.93800 Mn( 1.00) P 5.00 30.97380 P( 1.00) No symmetry found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_1 (1) there are 2 classes and 1 irreducible representations the character table: E -E G_2 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E Cartesian axes number of k points= 124 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0069444 k( 2) = ( 0.0000000 0.0000000 0.2652873), wk = 0.0138889 k( 3) = ( 0.0000000 0.0000000 -0.5305745), wk = 0.0069444 k( 4) = ( 0.0000000 0.2643152 0.0884291), wk = 0.0069444 k( 5) = ( 0.0000000 0.2643152 0.3537163), wk = 0.0069444 k( 6) = ( 0.0000000 0.2643152 -0.4421454), wk = 0.0069444 k( 7) = ( 0.0000000 0.2643152 -0.1768582), wk = 0.0069444 k( 8) = ( 0.0000000 0.5286303 0.1768582), wk = 0.0069444 k( 9) = ( 0.0000000 0.5286303 0.4421454), wk = 0.0069444 k( 10) = ( 0.0000000 0.5286303 -0.3537163), wk = 0.0069444 k( 11) = ( 0.0000000 0.5286303 -0.0884291), wk = 0.0069444 k( 12) = ( 0.0000000 -0.7929455 -0.2652873), wk = 0.0069444 k( 13) = ( 0.0000000 -0.7929455 -0.0000000), wk = 0.0138889 k( 14) = ( 0.1666667 0.2051456 0.0884291), wk = 0.0069444 k( 15) = ( 0.1666667 0.2051456 0.3537163), wk = 0.0069444 k( 16) = ( 0.1666667 0.2051456 -0.4421454), wk = 0.0069444 k( 17) = ( 0.1666667 0.2051456 -0.1768582), wk = 0.0069444 k( 18) = ( 0.1666667 0.4694608 0.1768582), wk = 0.0069444 k( 19) = ( 0.1666667 0.4694608 0.4421454), wk = 0.0069444 k( 20) = ( 0.1666667 0.4694608 -0.3537163), wk = 0.0069444 k( 21) = ( 0.1666667 0.4694608 -0.0884291), wk = 0.0069444 k( 22) = ( 0.1666667 0.7337760 0.2652873), wk = 0.0138889 k( 23) = ( 0.1666667 0.7337760 0.5305745), wk = 0.0138889 k( 24) = ( 0.1666667 0.7337760 0.0000000), wk = 0.0138889 k( 25) = ( 0.1666667 -0.5877999 -0.1768582), wk = 0.0069444 k( 26) = ( 0.1666667 -0.5877999 0.0884291), wk = 0.0069444 k( 27) = ( 0.1666667 -0.5877999 -0.7074327), wk = 0.0069444 k( 28) = ( 0.1666667 -0.5877999 -0.4421454), wk = 0.0069444 k( 29) = ( 0.1666667 -0.3234847 -0.0884291), wk = 0.0069444 k( 30) = ( 0.1666667 -0.3234847 0.1768582), wk = 0.0069444 k( 31) = ( 0.1666667 -0.3234847 -0.6190036), wk = 0.0069444 k( 32) = ( 0.1666667 -0.3234847 -0.3537163), wk = 0.0069444 k( 33) = ( 0.1666667 -0.0591695 0.0000000), wk = 0.0138889 k( 34) = ( 0.1666667 -0.0591695 0.2652873), wk = 0.0138889 k( 35) = ( 0.1666667 -0.0591695 -0.5305745), wk = 0.0138889 k( 36) = ( 0.3333333 0.4102913 0.1768582), wk = 0.0069444 k( 37) = ( 0.3333333 0.4102913 0.4421454), wk = 0.0069444 k( 38) = ( 0.3333333 0.4102913 -0.3537163), wk = 0.0069444 k( 39) = ( 0.3333333 0.4102913 -0.0884291), wk = 0.0069444 k( 40) = ( 0.3333333 0.6746064 0.2652873), wk = 0.0138889 k( 41) = ( 0.3333333 0.6746064 0.5305745), wk = 0.0138889 k( 42) = ( 0.3333333 0.6746064 0.0000000), wk = 0.0138889 k( 43) = ( 0.3333333 0.9389216 0.3537163), wk = 0.0069444 k( 44) = ( 0.3333333 0.9389216 0.6190036), wk = 0.0069444 k( 45) = ( 0.3333333 0.9389216 -0.1768582), wk = 0.0069444 k( 46) = ( 0.3333333 0.9389216 0.0884291), wk = 0.0069444 k( 47) = ( 0.3333333 -0.3826542 -0.0884291), wk = 0.0069444 k( 48) = ( 0.3333333 -0.3826542 0.1768582), wk = 0.0069444 k( 49) = ( 0.3333333 -0.3826542 -0.6190036), wk = 0.0069444 k( 50) = ( 0.3333333 -0.3826542 -0.3537163), wk = 0.0069444 k( 51) = ( 0.3333333 -0.1183391 -0.0000000), wk = 0.0138889 k( 52) = ( 0.3333333 -0.1183391 0.2652873), wk = 0.0138889 k( 53) = ( 0.3333333 -0.1183391 -0.5305745), wk = 0.0138889 k( 54) = ( 0.3333333 0.1459761 0.0884291), wk = 0.0069444 k( 55) = ( 0.3333333 0.1459761 0.3537163), wk = 0.0069444 k( 56) = ( 0.3333333 0.1459761 -0.4421454), wk = 0.0069444 k( 57) = ( 0.3333333 0.1459761 -0.1768582), wk = 0.0069444 k( 58) = ( -0.5000000 -0.6154369 -0.2652873), wk = 0.0069444 k( 59) = ( -0.5000000 -0.6154369 -0.0000000), wk = 0.0138889 k( 60) = ( -0.5000000 -0.3511217 -0.1768582), wk = 0.0069444 k( 61) = ( -0.5000000 -0.3511217 0.0884291), wk = 0.0069444 k( 62) = ( -0.5000000 -0.3511217 -0.7074327), wk = 0.0069444 k( 63) = ( -0.5000000 -0.3511217 -0.4421454), wk = 0.0069444 k( 64) = ( -0.5000000 -0.0868066 -0.0884291), wk = 0.0069444 k( 65) = ( -0.5000000 -0.0868066 0.1768582), wk = 0.0069444 k( 66) = ( -0.5000000 -0.0868066 -0.6190036), wk = 0.0069444 k( 67) = ( -0.5000000 -0.0868066 -0.3537163), wk = 0.0069444 k( 68) = ( -0.5000000 -1.4083824 -0.5305745), wk = 0.0069444 k( 69) = ( -0.5000000 -1.4083824 -0.2652873), wk = 0.0138889 k( 70) = ( -0.5000000 -1.4083824 -1.0611490), wk = 0.0069444 k( 71) = ( 0.0000000 -0.2643152 0.0884291), wk = 0.0069444 k( 72) = ( 0.0000000 -0.2643152 0.3537163), wk = 0.0069444 k( 73) = ( 0.0000000 -0.2643152 -0.4421454), wk = 0.0069444 k( 74) = ( 0.0000000 -0.2643152 -0.1768582), wk = 0.0069444 k( 75) = ( 0.0000000 -0.5286303 0.1768582), wk = 0.0069444 k( 76) = ( 0.0000000 -0.5286303 0.4421454), wk = 0.0069444 k( 77) = ( 0.0000000 -0.5286303 -0.3537163), wk = 0.0069444 k( 78) = ( 0.0000000 -0.5286303 -0.0884291), wk = 0.0069444 k( 79) = ( 0.0000000 0.7929455 -0.2652873), wk = 0.0069444 k( 80) = ( -0.1666667 -0.2051456 0.0884291), wk = 0.0069444 k( 81) = ( -0.1666667 -0.2051456 0.3537163), wk = 0.0069444 k( 82) = ( -0.1666667 -0.2051456 -0.4421454), wk = 0.0069444 k( 83) = ( -0.1666667 -0.2051456 -0.1768582), wk = 0.0069444 k( 84) = ( -0.1666667 -0.4694608 0.1768582), wk = 0.0069444 k( 85) = ( -0.1666667 -0.4694608 0.4421454), wk = 0.0069444 k( 86) = ( -0.1666667 -0.4694608 -0.3537163), wk = 0.0069444 k( 87) = ( -0.1666667 -0.4694608 -0.0884291), wk = 0.0069444 k( 88) = ( -0.1666667 -0.7337760 0.2652873), wk = 0.0138889 k( 89) = ( -0.1666667 0.5877999 -0.1768582), wk = 0.0069444 k( 90) = ( -0.1666667 0.5877999 0.0884291), wk = 0.0069444 k( 91) = ( -0.1666667 0.5877999 -0.7074327), wk = 0.0069444 k( 92) = ( -0.1666667 0.5877999 -0.4421454), wk = 0.0069444 k( 93) = ( -0.1666667 0.3234847 -0.0884291), wk = 0.0069444 k( 94) = ( -0.1666667 0.3234847 0.1768582), wk = 0.0069444 k( 95) = ( -0.1666667 0.3234847 -0.6190036), wk = 0.0069444 k( 96) = ( -0.1666667 0.3234847 -0.3537163), wk = 0.0069444 k( 97) = ( -0.1666667 0.0591695 0.2652873), wk = 0.0138889 k( 98) = ( -0.3333333 -0.4102913 0.1768582), wk = 0.0069444 k( 99) = ( -0.3333333 -0.4102913 0.4421454), wk = 0.0069444 k( 100) = ( -0.3333333 -0.4102913 -0.3537163), wk = 0.0069444 k( 101) = ( -0.3333333 -0.4102913 -0.0884291), wk = 0.0069444 k( 102) = ( -0.3333333 -0.6746064 0.2652873), wk = 0.0138889 k( 103) = ( -0.3333333 -0.9389216 0.3537163), wk = 0.0069444 k( 104) = ( -0.3333333 -0.9389216 0.6190036), wk = 0.0069444 k( 105) = ( -0.3333333 -0.9389216 -0.1768582), wk = 0.0069444 k( 106) = ( -0.3333333 -0.9389216 0.0884291), wk = 0.0069444 k( 107) = ( -0.3333333 0.3826542 -0.0884291), wk = 0.0069444 k( 108) = ( -0.3333333 0.3826542 0.1768582), wk = 0.0069444 k( 109) = ( -0.3333333 0.3826542 -0.6190036), wk = 0.0069444 k( 110) = ( -0.3333333 0.3826542 -0.3537163), wk = 0.0069444 k( 111) = ( -0.3333333 0.1183391 0.2652873), wk = 0.0138889 k( 112) = ( -0.3333333 -0.1459761 0.0884291), wk = 0.0069444 k( 113) = ( -0.3333333 -0.1459761 0.3537163), wk = 0.0069444 k( 114) = ( -0.3333333 -0.1459761 -0.4421454), wk = 0.0069444 k( 115) = ( -0.3333333 -0.1459761 -0.1768582), wk = 0.0069444 k( 116) = ( 0.5000000 0.6154369 -0.2652873), wk = 0.0069444 k( 117) = ( 0.5000000 0.3511217 -0.1768582), wk = 0.0069444 k( 118) = ( 0.5000000 0.3511217 0.0884291), wk = 0.0069444 k( 119) = ( 0.5000000 0.3511217 -0.7074327), wk = 0.0069444 k( 120) = ( 0.5000000 0.3511217 -0.4421454), wk = 0.0069444 k( 121) = ( 0.5000000 0.0868066 -0.0884291), wk = 0.0069444 k( 122) = ( 0.5000000 0.0868066 0.1768582), wk = 0.0069444 k( 123) = ( 0.5000000 0.0868066 -0.6190036), wk = 0.0069444 k( 124) = ( 0.5000000 0.0868066 -0.3537163), wk = 0.0069444 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0069444 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0138889 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0069444 k( 4) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0069444 k( 5) = ( 0.0000000 0.1666667 0.2500000), wk = 0.0069444 k( 6) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0069444 k( 7) = ( 0.0000000 0.1666667 -0.2500000), wk = 0.0069444 k( 8) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0069444 k( 9) = ( 0.0000000 0.3333333 0.2500000), wk = 0.0069444 k( 10) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0069444 k( 11) = ( 0.0000000 0.3333333 -0.2500000), wk = 0.0069444 k( 12) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0069444 k( 13) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0138889 k( 14) = ( 0.1666667 0.0000000 -0.0000000), wk = 0.0069444 k( 15) = ( 0.1666667 0.0000000 0.2500000), wk = 0.0069444 k( 16) = ( 0.1666667 0.0000000 -0.5000000), wk = 0.0069444 k( 17) = ( 0.1666667 0.0000000 -0.2500000), wk = 0.0069444 k( 18) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0069444 k( 19) = ( 0.1666667 0.1666667 0.2500000), wk = 0.0069444 k( 20) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0069444 k( 21) = ( 0.1666667 0.1666667 -0.2500000), wk = 0.0069444 k( 22) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0138889 k( 23) = ( 0.1666667 0.3333333 0.2500000), wk = 0.0138889 k( 24) = ( 0.1666667 0.3333333 -0.2500000), wk = 0.0138889 k( 25) = ( 0.1666667 -0.5000000 -0.0000000), wk = 0.0069444 k( 26) = ( 0.1666667 -0.5000000 0.2500000), wk = 0.0069444 k( 27) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0069444 k( 28) = ( 0.1666667 -0.5000000 -0.2500000), wk = 0.0069444 k( 29) = ( 0.1666667 -0.3333333 -0.0000000), wk = 0.0069444 k( 30) = ( 0.1666667 -0.3333333 0.2500000), wk = 0.0069444 k( 31) = ( 0.1666667 -0.3333333 -0.5000000), wk = 0.0069444 k( 32) = ( 0.1666667 -0.3333333 -0.2500000), wk = 0.0069444 k( 33) = ( 0.1666667 -0.1666667 -0.0000000), wk = 0.0138889 k( 34) = ( 0.1666667 -0.1666667 0.2500000), wk = 0.0138889 k( 35) = ( 0.1666667 -0.1666667 -0.5000000), wk = 0.0138889 k( 36) = ( 0.3333333 0.0000000 -0.0000000), wk = 0.0069444 k( 37) = ( 0.3333333 0.0000000 0.2500000), wk = 0.0069444 k( 38) = ( 0.3333333 0.0000000 -0.5000000), wk = 0.0069444 k( 39) = ( 0.3333333 0.0000000 -0.2500000), wk = 0.0069444 k( 40) = ( 0.3333333 0.1666667 0.0000000), wk = 0.0138889 k( 41) = ( 0.3333333 0.1666667 0.2500000), wk = 0.0138889 k( 42) = ( 0.3333333 0.1666667 -0.2500000), wk = 0.0138889 k( 43) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0069444 k( 44) = ( 0.3333333 0.3333333 0.2500000), wk = 0.0069444 k( 45) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0069444 k( 46) = ( 0.3333333 0.3333333 -0.2500000), wk = 0.0069444 k( 47) = ( 0.3333333 -0.5000000 -0.0000000), wk = 0.0069444 k( 48) = ( 0.3333333 -0.5000000 0.2500000), wk = 0.0069444 k( 49) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0069444 k( 50) = ( 0.3333333 -0.5000000 -0.2500000), wk = 0.0069444 k( 51) = ( 0.3333333 -0.3333333 -0.0000000), wk = 0.0138889 k( 52) = ( 0.3333333 -0.3333333 0.2500000), wk = 0.0138889 k( 53) = ( 0.3333333 -0.3333333 -0.5000000), wk = 0.0138889 k( 54) = ( 0.3333333 -0.1666667 -0.0000000), wk = 0.0069444 k( 55) = ( 0.3333333 -0.1666667 0.2500000), wk = 0.0069444 k( 56) = ( 0.3333333 -0.1666667 -0.5000000), wk = 0.0069444 k( 57) = ( 0.3333333 -0.1666667 -0.2500000), wk = 0.0069444 k( 58) = ( -0.5000000 -0.0000000 -0.0000000), wk = 0.0069444 k( 59) = ( -0.5000000 -0.0000000 0.2500000), wk = 0.0138889 k( 60) = ( -0.5000000 0.1666667 0.0000000), wk = 0.0069444 k( 61) = ( -0.5000000 0.1666667 0.2500000), wk = 0.0069444 k( 62) = ( -0.5000000 0.1666667 -0.5000000), wk = 0.0069444 k( 63) = ( -0.5000000 0.1666667 -0.2500000), wk = 0.0069444 k( 64) = ( -0.5000000 0.3333333 0.0000000), wk = 0.0069444 k( 65) = ( -0.5000000 0.3333333 0.2500000), wk = 0.0069444 k( 66) = ( -0.5000000 0.3333333 -0.5000000), wk = 0.0069444 k( 67) = ( -0.5000000 0.3333333 -0.2500000), wk = 0.0069444 k( 68) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0069444 k( 69) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0138889 k( 70) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0069444 k( 71) = ( 0.0000000 -0.1666667 0.1666667), wk = 0.0069444 k( 72) = ( 0.0000000 -0.1666667 0.4166667), wk = 0.0069444 k( 73) = ( 0.0000000 -0.1666667 -0.3333333), wk = 0.0069444 k( 74) = ( 0.0000000 -0.1666667 -0.0833333), wk = 0.0069444 k( 75) = ( 0.0000000 -0.3333333 0.3333333), wk = 0.0069444 k( 76) = ( 0.0000000 -0.3333333 0.5833333), wk = 0.0069444 k( 77) = ( 0.0000000 -0.3333333 -0.1666667), wk = 0.0069444 k( 78) = ( 0.0000000 -0.3333333 0.0833333), wk = 0.0069444 k( 79) = ( 0.0000000 0.5000000 -0.5000000), wk = 0.0069444 k( 80) = ( -0.1666667 -0.0000000 0.1666667), wk = 0.0069444 k( 81) = ( -0.1666667 -0.0000000 0.4166667), wk = 0.0069444 k( 82) = ( -0.1666667 -0.0000000 -0.3333333), wk = 0.0069444 k( 83) = ( -0.1666667 -0.0000000 -0.0833333), wk = 0.0069444 k( 84) = ( -0.1666667 -0.1666667 0.3333333), wk = 0.0069444 k( 85) = ( -0.1666667 -0.1666667 0.5833333), wk = 0.0069444 k( 86) = ( -0.1666667 -0.1666667 -0.1666667), wk = 0.0069444 k( 87) = ( -0.1666667 -0.1666667 0.0833333), wk = 0.0069444 k( 88) = ( -0.1666667 -0.3333333 0.5000000), wk = 0.0138889 k( 89) = ( -0.1666667 0.5000000 -0.3333333), wk = 0.0069444 k( 90) = ( -0.1666667 0.5000000 -0.0833333), wk = 0.0069444 k( 91) = ( -0.1666667 0.5000000 -0.8333333), wk = 0.0069444 k( 92) = ( -0.1666667 0.5000000 -0.5833333), wk = 0.0069444 k( 93) = ( -0.1666667 0.3333333 -0.1666667), wk = 0.0069444 k( 94) = ( -0.1666667 0.3333333 0.0833333), wk = 0.0069444 k( 95) = ( -0.1666667 0.3333333 -0.6666667), wk = 0.0069444 k( 96) = ( -0.1666667 0.3333333 -0.4166667), wk = 0.0069444 k( 97) = ( -0.1666667 0.1666667 0.2500000), wk = 0.0138889 k( 98) = ( -0.3333333 -0.0000000 0.3333333), wk = 0.0069444 k( 99) = ( -0.3333333 -0.0000000 0.5833333), wk = 0.0069444 k( 100) = ( -0.3333333 -0.0000000 -0.1666667), wk = 0.0069444 k( 101) = ( -0.3333333 -0.0000000 0.0833333), wk = 0.0069444 k( 102) = ( -0.3333333 -0.1666667 0.5000000), wk = 0.0138889 k( 103) = ( -0.3333333 -0.3333333 0.6666667), wk = 0.0069444 k( 104) = ( -0.3333333 -0.3333333 0.9166667), wk = 0.0069444 k( 105) = ( -0.3333333 -0.3333333 0.1666667), wk = 0.0069444 k( 106) = ( -0.3333333 -0.3333333 0.4166667), wk = 0.0069444 k( 107) = ( -0.3333333 0.5000000 -0.1666667), wk = 0.0069444 k( 108) = ( -0.3333333 0.5000000 0.0833333), wk = 0.0069444 k( 109) = ( -0.3333333 0.5000000 -0.6666667), wk = 0.0069444 k( 110) = ( -0.3333333 0.5000000 -0.4166667), wk = 0.0069444 k( 111) = ( -0.3333333 0.3333333 0.2500000), wk = 0.0138889 k( 112) = ( -0.3333333 0.1666667 0.1666667), wk = 0.0069444 k( 113) = ( -0.3333333 0.1666667 0.4166667), wk = 0.0069444 k( 114) = ( -0.3333333 0.1666667 -0.3333333), wk = 0.0069444 k( 115) = ( -0.3333333 0.1666667 -0.0833333), wk = 0.0069444 k( 116) = ( 0.5000000 0.0000000 -0.5000000), wk = 0.0069444 k( 117) = ( 0.5000000 -0.1666667 -0.3333333), wk = 0.0069444 k( 118) = ( 0.5000000 -0.1666667 -0.0833333), wk = 0.0069444 k( 119) = ( 0.5000000 -0.1666667 -0.8333333), wk = 0.0069444 k( 120) = ( 0.5000000 -0.1666667 -0.5833333), wk = 0.0069444 k( 121) = ( 0.5000000 -0.3333333 -0.1666667), wk = 0.0069444 k( 122) = ( 0.5000000 -0.3333333 0.0833333), wk = 0.0069444 k( 123) = ( 0.5000000 -0.3333333 -0.6666667), wk = 0.0069444 k( 124) = ( 0.5000000 -0.3333333 -0.4166667), wk = 0.0069444 Dense grid: 126393 G-vectors FFT dimensions: ( 75, 75, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.67 Mb ( 456, 240) NL pseudopotentials 1.89 Mb ( 228, 544) Each V/rho on FFT grid 0.17 Mb ( 11250) Each G-vector array 0.01 Mb ( 1754) G-vector shells 0.01 Mb ( 847) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 6.68 Mb ( 456, 960) Each subspace H/S matrix 0.39 Mb ( 160, 160) Each matrix 3.98 Mb ( 544, 2, 240) Arrays for rho mixing 1.37 Mb ( 11250, 8) Initial potential from superposition of free atoms starting charge 199.99311, renormalised to 200.00000 Starting wfc are 272 randomized atomic wfcs total cpu time spent up to now is 89.8 secs per-process dynamical memory: 9.1 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 429.8 secs total energy = -2511.22998327 Ry Harris-Foulkes estimate = -2516.32949247 Ry estimated scf accuracy < 6.33494904 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.17E-03, avg # of iterations = 4.0 total cpu time spent up to now is 832.9 secs total energy = -2503.19144850 Ry Harris-Foulkes estimate = -2521.06249355 Ry estimated scf accuracy < 80.50108912 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.17E-03, avg # of iterations = 3.8 total cpu time spent up to now is 1184.0 secs total energy = -2511.53076031 Ry Harris-Foulkes estimate = -2523.97327205 Ry estimated scf accuracy < 88.87142773 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.17E-03, avg # of iterations = 3.9 total cpu time spent up to now is 1501.8 secs total energy = -2514.13566582 Ry Harris-Foulkes estimate = -2515.34574924 Ry estimated scf accuracy < 20.81868025 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.17E-03, avg # of iterations = 1.0 total cpu time spent up to now is 1712.5 secs total energy = -2514.45810909 Ry Harris-Foulkes estimate = -2514.85171691 Ry estimated scf accuracy < 4.54571796 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.27E-03, avg # of iterations = 1.0 total cpu time spent up to now is 1916.4 secs total energy = -2514.64886703 Ry Harris-Foulkes estimate = -2514.70253305 Ry estimated scf accuracy < 0.46155517 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.31E-04, avg # of iterations = 4.9 total cpu time spent up to now is 2206.5 secs total energy = -2514.66379297 Ry Harris-Foulkes estimate = -2514.75823019 Ry estimated scf accuracy < 1.58942479 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.31E-04, avg # of iterations = 1.0 total cpu time spent up to now is 2412.8 secs total energy = -2514.70379339 Ry Harris-Foulkes estimate = -2514.71468251 Ry estimated scf accuracy < 0.13672033 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.84E-05, avg # of iterations = 2.6 total cpu time spent up to now is 2638.6 secs total energy = -2514.69951422 Ry Harris-Foulkes estimate = -2514.72528578 Ry estimated scf accuracy < 0.49066376 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.84E-05, avg # of iterations = 1.0 total cpu time spent up to now is 2841.5 secs total energy = -2514.70921715 Ry Harris-Foulkes estimate = -2514.71469326 Ry estimated scf accuracy < 0.08802517 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.40E-05, avg # of iterations = 1.0 total cpu time spent up to now is 3040.6 secs total energy = -2514.71004047 Ry Harris-Foulkes estimate = -2514.71411228 Ry estimated scf accuracy < 0.05552719 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.78E-05, avg # of iterations = 1.0 total cpu time spent up to now is 3243.3 secs total energy = -2514.71110597 Ry Harris-Foulkes estimate = -2514.71349261 Ry estimated scf accuracy < 0.03463537 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.73E-05, avg # of iterations = 1.0 total cpu time spent up to now is 3450.2 secs total energy = -2514.71206589 Ry Harris-Foulkes estimate = -2514.71292963 Ry estimated scf accuracy < 0.01146922 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.73E-06, avg # of iterations = 4.8 total cpu time spent up to now is 3724.1 secs total energy = -2514.70910259 Ry Harris-Foulkes estimate = -2514.71650821 Ry estimated scf accuracy < 0.12830540 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.73E-06, avg # of iterations = 2.2 total cpu time spent up to now is 3946.1 secs total energy = -2514.71257764 Ry Harris-Foulkes estimate = -2514.71267823 Ry estimated scf accuracy < 0.00072536 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.63E-07, avg # of iterations = 4.3 total cpu time spent up to now is 4268.7 secs total energy = -2514.71214536 Ry Harris-Foulkes estimate = -2514.71324035 Ry estimated scf accuracy < 0.01488159 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.63E-07, avg # of iterations = 4.3 total cpu time spent up to now is 4614.2 secs total energy = -2514.70897917 Ry Harris-Foulkes estimate = -2514.71668792 Ry estimated scf accuracy < 0.14169402 Ry iteration # 18 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.63E-07, avg # of iterations = 4.1 total cpu time spent up to now is 4943.1 secs total energy = -2514.71265968 Ry Harris-Foulkes estimate = -2514.71287097 Ry estimated scf accuracy < 0.00330258 Ry iteration # 19 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.63E-07, avg # of iterations = 3.7 total cpu time spent up to now is 5227.2 secs total energy = -2514.71203143 Ry Harris-Foulkes estimate = -2514.71357672 Ry estimated scf accuracy < 0.03099733 Ry iteration # 20 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.63E-07, avg # of iterations = 4.0 total cpu time spent up to now is 5503.9 secs total energy = -2514.71277828 Ry Harris-Foulkes estimate = -2514.71280407 Ry estimated scf accuracy < 0.00030310 Ry iteration # 21 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.52E-07, avg # of iterations = 3.0 total cpu time spent up to now is 5741.0 secs total energy = -2514.71264282 Ry Harris-Foulkes estimate = -2514.71294976 Ry estimated scf accuracy < 0.00588441 Ry iteration # 22 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.52E-07, avg # of iterations = 2.7 total cpu time spent up to now is 5968.2 secs total energy = -2514.71278026 Ry Harris-Foulkes estimate = -2514.71280322 Ry estimated scf accuracy < 0.00036567 Ry iteration # 23 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.52E-07, avg # of iterations = 1.0 total cpu time spent up to now is 6164.7 secs total energy = -2514.71278244 Ry Harris-Foulkes estimate = -2514.71279775 Ry estimated scf accuracy < 0.00016583 Ry iteration # 24 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.29E-08, avg # of iterations = 2.8 total cpu time spent up to now is 6394.1 secs total energy = -2514.71269337 Ry Harris-Foulkes estimate = -2514.71284918 Ry estimated scf accuracy < 0.00203512 Ry iteration # 25 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.29E-08, avg # of iterations = 4.1 total cpu time spent up to now is 6737.9 secs total energy = -2514.71189872 Ry Harris-Foulkes estimate = -2514.71371909 Ry estimated scf accuracy < 0.03351364 Ry iteration # 26 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.29E-08, avg # of iterations = 4.1 total cpu time spent up to now is 7075.7 secs total energy = -2514.71278795 Ry Harris-Foulkes estimate = -2514.71280134 Ry estimated scf accuracy < 0.00021864 Ry iteration # 27 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.29E-08, avg # of iterations = 1.0 total cpu time spent up to now is 7270.1 secs total energy = -2514.71279138 Ry Harris-Foulkes estimate = -2514.71279647 Ry estimated scf accuracy < 0.00004883 Ry iteration # 28 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.44E-08, avg # of iterations = 3.2 total cpu time spent up to now is 7530.3 secs total energy = -2514.71276007 Ry Harris-Foulkes estimate = -2514.71283059 Ry estimated scf accuracy < 0.00156312 Ry iteration # 29 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.44E-08, avg # of iterations = 3.7 total cpu time spent up to now is 7789.8 secs total energy = -2514.71279197 Ry Harris-Foulkes estimate = -2514.71279726 Ry estimated scf accuracy < 0.00009282 Ry iteration # 30 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.44E-08, avg # of iterations = 2.2 total cpu time spent up to now is 8009.9 secs total energy = -2514.71278533 Ry Harris-Foulkes estimate = -2514.71280484 Ry estimated scf accuracy < 0.00032635 Ry iteration # 31 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.44E-08, avg # of iterations = 2.0 total cpu time spent up to now is 8229.6 secs total energy = -2514.71278631 Ry Harris-Foulkes estimate = -2514.71279957 Ry estimated scf accuracy < 0.00016763 Ry iteration # 32 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.44E-08, avg # of iterations = 4.0 total cpu time spent up to now is 8536.3 secs total energy = -2514.71272027 Ry Harris-Foulkes estimate = -2514.71286898 Ry estimated scf accuracy < 0.00258605 Ry iteration # 33 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.44E-08, avg # of iterations = 4.0 total cpu time spent up to now is 8859.6 secs total energy = -2514.71274547 Ry Harris-Foulkes estimate = -2514.71284629 Ry estimated scf accuracy < 0.00191285 Ry iteration # 34 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.44E-08, avg # of iterations = 3.9 total cpu time spent up to now is 9141.1 secs total energy = -2514.71279450 Ry Harris-Foulkes estimate = -2514.71279571 Ry estimated scf accuracy < 0.00001622 Ry iteration # 35 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.11E-09, avg # of iterations = 1.0 total cpu time spent up to now is 9344.8 secs total energy = -2514.71279489 Ry Harris-Foulkes estimate = -2514.71279542 Ry estimated scf accuracy < 0.00000334 Ry iteration # 36 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.67E-09, avg # of iterations = 3.4 total cpu time spent up to now is 9653.3 secs total energy = -2514.71279232 Ry Harris-Foulkes estimate = -2514.71279800 Ry estimated scf accuracy < 0.00008681 Ry iteration # 37 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.67E-09, avg # of iterations = 3.9 total cpu time spent up to now is 9944.9 secs total energy = -2514.71279482 Ry Harris-Foulkes estimate = -2514.71279574 Ry estimated scf accuracy < 0.00000988 Ry iteration # 38 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.67E-09, avg # of iterations = 3.1 total cpu time spent up to now is 10224.7 secs total energy = -2514.71279364 Ry Harris-Foulkes estimate = -2514.71279685 Ry estimated scf accuracy < 0.00006444 Ry iteration # 39 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.67E-09, avg # of iterations = 3.6 total cpu time spent up to now is 10521.9 secs total energy = -2514.71279374 Ry Harris-Foulkes estimate = -2514.71279685 Ry estimated scf accuracy < 0.00006157 Ry iteration # 40 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.67E-09, avg # of iterations = 3.5 total cpu time spent up to now is 10815.3 secs total energy = -2514.71279412 Ry Harris-Foulkes estimate = -2514.71279651 Ry estimated scf accuracy < 0.00004442 Ry iteration # 41 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.67E-09, avg # of iterations = 3.2 total cpu time spent up to now is 11083.9 secs total energy = -2514.71279457 Ry Harris-Foulkes estimate = -2514.71279606 Ry estimated scf accuracy < 0.00002954 Ry iteration # 42 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.67E-09, avg # of iterations = 1.8 total cpu time spent up to now is 11314.6 secs total energy = -2514.71279510 Ry Harris-Foulkes estimate = -2514.71279550 Ry estimated scf accuracy < 0.00000678 Ry iteration # 43 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.67E-09, avg # of iterations = 1.0 total cpu time spent up to now is 11535.4 secs total energy = -2514.71279500 Ry Harris-Foulkes estimate = -2514.71279536 Ry estimated scf accuracy < 0.00000180 Ry iteration # 44 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.01E-10, avg # of iterations = 3.9 total cpu time spent up to now is 11868.1 secs total energy = -2514.71279250 Ry Harris-Foulkes estimate = -2514.71279788 Ry estimated scf accuracy < 0.00009493 Ry iteration # 45 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.01E-10, avg # of iterations = 4.0 total cpu time spent up to now is 12214.4 secs total energy = -2514.71279364 Ry Harris-Foulkes estimate = -2514.71279702 Ry estimated scf accuracy < 0.00005639 Ry iteration # 46 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.01E-10, avg # of iterations = 4.0 total cpu time spent up to now is 12544.1 secs total energy = -2514.71279426 Ry Harris-Foulkes estimate = -2514.71279640 Ry estimated scf accuracy < 0.00003760 Ry iteration # 47 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.01E-10, avg # of iterations = 3.7 total cpu time spent up to now is 12844.5 secs total energy = -2514.71279484 Ry Harris-Foulkes estimate = -2514.71279579 Ry estimated scf accuracy < 0.00001617 Ry iteration # 48 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.01E-10, avg # of iterations = 3.0 total cpu time spent up to now is 13099.0 secs total energy = -2514.71279493 Ry Harris-Foulkes estimate = -2514.71279570 Ry estimated scf accuracy < 0.00001536 Ry iteration # 49 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.01E-10, avg # of iterations = 2.0 total cpu time spent up to now is 13330.6 secs total energy = -2514.71279509 Ry Harris-Foulkes estimate = -2514.71279552 Ry estimated scf accuracy < 0.00000795 Ry iteration # 50 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.01E-10, avg # of iterations = 1.7 total cpu time spent up to now is 13558.1 secs total energy = -2514.71279506 Ry Harris-Foulkes estimate = -2514.71279556 Ry estimated scf accuracy < 0.00000855 Ry iteration # 51 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.01E-10, avg # of iterations = 1.7 total cpu time spent up to now is 13780.2 secs total energy = -2514.71279494 Ry Harris-Foulkes estimate = -2514.71279559 Ry estimated scf accuracy < 0.00001010 Ry iteration # 52 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.01E-10, avg # of iterations = 4.0 total cpu time spent up to now is 14092.3 secs total energy = -2514.71279259 Ry Harris-Foulkes estimate = -2514.71279722 Ry estimated scf accuracy < 0.00006979 Ry iteration # 53 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.01E-10, avg # of iterations = 4.8 total cpu time spent up to now is 14493.5 secs total energy = -2514.71277925 Ry Harris-Foulkes estimate = -2514.71281183 Ry estimated scf accuracy < 0.00062133 Ry iteration # 54 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.01E-10, avg # of iterations = 4.8 total cpu time spent up to now is 14880.2 secs total energy = -2514.71279518 Ry Harris-Foulkes estimate = -2514.71279544 Ry estimated scf accuracy < 0.00000369 Ry iteration # 55 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.01E-10, avg # of iterations = 1.0 total cpu time spent up to now is 15087.4 secs total energy = -2514.71279510 Ry Harris-Foulkes estimate = -2514.71279548 Ry estimated scf accuracy < 0.00000481 Ry iteration # 56 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.01E-10, avg # of iterations = 3.1 total cpu time spent up to now is 15349.1 secs total energy = -2514.71279432 Ry Harris-Foulkes estimate = -2514.71279626 Ry estimated scf accuracy < 0.00003148 Ry iteration # 57 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.01E-10, avg # of iterations = 4.0 total cpu time spent up to now is 15670.4 secs total energy = -2514.71279323 Ry Harris-Foulkes estimate = -2514.71279732 Ry estimated scf accuracy < 0.00007252 Ry iteration # 58 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.01E-10, avg # of iterations = 4.0 total cpu time spent up to now is 16003.4 secs total energy = -2514.71279207 Ry Harris-Foulkes estimate = -2514.71279839 Ry estimated scf accuracy < 0.00013365 Ry iteration # 59 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.01E-10, avg # of iterations = 4.0 total cpu time spent up to now is 16340.5 secs total energy = -2514.71279083 Ry Harris-Foulkes estimate = -2514.71279970 Ry estimated scf accuracy < 0.00017482 Ry iteration # 60 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.01E-10, avg # of iterations = 4.1 total cpu time spent up to now is 16687.5 secs total energy = -2514.71279166 Ry Harris-Foulkes estimate = -2514.71279886 Ry estimated scf accuracy < 0.00014099 Ry iteration # 61 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.01E-10, avg # of iterations = 4.0 total cpu time spent up to now is 17036.3 secs total energy = -2514.71279242 Ry Harris-Foulkes estimate = -2514.71279821 Ry estimated scf accuracy < 0.00011335 Ry iteration # 62 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.01E-10, avg # of iterations = 4.0 total cpu time spent up to now is 17361.9 secs total energy = -2514.71279479 Ry Harris-Foulkes estimate = -2514.71279583 Ry estimated scf accuracy < 0.00001730 Ry iteration # 63 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.01E-10, avg # of iterations = 2.4 total cpu time spent up to now is 17598.2 secs total energy = -2514.71279461 Ry Harris-Foulkes estimate = -2514.71279541 Ry estimated scf accuracy < 0.00000265 Ry iteration # 64 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.01E-10, avg # of iterations = 4.1 total cpu time spent up to now is 17961.4 secs total energy = -2514.71278267 Ry Harris-Foulkes estimate = -2514.71280785 Ry estimated scf accuracy < 0.00050779 Ry iteration # 65 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.01E-10, avg # of iterations = 4.3 total cpu time spent up to now is 18368.9 secs total energy = -2514.71278881 Ry Harris-Foulkes estimate = -2514.71280177 Ry estimated scf accuracy < 0.00022869 Ry iteration # 66 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.01E-10, avg # of iterations = 4.0 total cpu time spent up to now is 18723.8 secs total energy = -2514.71279361 Ry Harris-Foulkes estimate = -2514.71279691 Ry estimated scf accuracy < 0.00005193 Ry iteration # 67 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.01E-10, avg # of iterations = 4.0 total cpu time spent up to now is 19044.0 secs total energy = -2514.71279403 Ry Harris-Foulkes estimate = -2514.71279648 Ry estimated scf accuracy < 0.00004020 Ry iteration # 68 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.01E-10, avg # of iterations = 4.0 total cpu time spent up to now is 19354.0 secs total energy = -2514.71279375 Ry Harris-Foulkes estimate = -2514.71279683 Ry estimated scf accuracy < 0.00006232 Ry iteration # 69 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.01E-10, avg # of iterations = 3.9 total cpu time spent up to now is 19659.5 secs total energy = -2514.71279415 Ry Harris-Foulkes estimate = -2514.71279642 Ry estimated scf accuracy < 0.00004304 Ry iteration # 70 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.01E-10, avg # of iterations = 4.0 total cpu time spent up to now is 19971.1 secs total energy = -2514.71279398 Ry Harris-Foulkes estimate = -2514.71279661 Ry estimated scf accuracy < 0.00005204 Ry iteration # 71 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.01E-10, avg # of iterations = 4.0 total cpu time spent up to now is 20284.3 secs total energy = -2514.71279364 Ry Harris-Foulkes estimate = -2514.71279679 Ry estimated scf accuracy < 0.00005792 Ry iteration # 72 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.01E-10, avg # of iterations = 4.0 total cpu time spent up to now is 20624.6 secs total energy = -2514.71278843 Ry Harris-Foulkes estimate = -2514.71279990 Ry estimated scf accuracy < 0.00017053 Ry iteration # 73 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.01E-10, avg # of iterations = 4.9 total cpu time spent up to now is 21103.4 secs total energy = -2514.71275550 Ry Harris-Foulkes estimate = -2514.71283591 Ry estimated scf accuracy < 0.00140964 Ry iteration # 74 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.01E-10, avg # of iterations = 5.0 total cpu time spent up to now is 21566.8 secs total energy = -2514.71279271 Ry Harris-Foulkes estimate = -2514.71279757 Ry estimated scf accuracy < 0.00008645 Ry iteration # 75 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.01E-10, avg # of iterations = 4.0 total cpu time spent up to now is 21921.0 secs total energy = -2514.71279026 Ry Harris-Foulkes estimate = -2514.71279960 Ry estimated scf accuracy < 0.00015063 Ry iteration # 76 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.01E-10, avg # of iterations = 4.4 total cpu time spent up to now is 22317.7 secs total energy = -2514.71278117 Ry Harris-Foulkes estimate = -2514.71280861 Ry estimated scf accuracy < 0.00045776 Ry iteration # 77 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.01E-10, avg # of iterations = 4.7 total cpu time spent up to now is 22763.4 secs total energy = -2514.71277179 Ry Harris-Foulkes estimate = -2514.71281804 Ry estimated scf accuracy < 0.00082838 Ry iteration # 78 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.01E-10, avg # of iterations = 5.0 total cpu time spent up to now is 23214.7 secs total energy = -2514.71275956 Ry Harris-Foulkes estimate = -2514.71282948 Ry estimated scf accuracy < 0.00153136 Ry iteration # 79 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.01E-10, avg # of iterations = 5.0 total cpu time spent up to now is 23709.1 secs total energy = -2514.71274103 Ry Harris-Foulkes estimate = -2514.71284676 Ry estimated scf accuracy < 0.00204869 Ry iteration # 80 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.01E-10, avg # of iterations = 5.0 total cpu time spent up to now is 24211.5 secs total energy = -2514.71270001 Ry Harris-Foulkes estimate = -2514.71288479 Ry estimated scf accuracy < 0.00375622 Ry iteration # 81 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.01E-10, avg # of iterations = 5.0 total cpu time spent up to now is 24716.4 secs total energy = -2514.71264824 Ry Harris-Foulkes estimate = -2514.71294073 Ry estimated scf accuracy < 0.00560287 Ry iteration # 82 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.01E-10, avg # of iterations = 5.0 total cpu time spent up to now is 25220.3 secs total energy = -2514.71271137 Ry Harris-Foulkes estimate = -2514.71288073 Ry estimated scf accuracy < 0.00315399 Ry iteration # 83 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.01E-10, avg # of iterations = 5.0 total cpu time spent up to now is 25694.2 secs total energy = -2514.71275866 Ry Harris-Foulkes estimate = -2514.71280795 Ry estimated scf accuracy < 0.00043410 Ry iteration # 84 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.01E-10, avg # of iterations = 5.0 total cpu time spent up to now is 26210.1 secs total energy = -2514.71229113 Ry Harris-Foulkes estimate = -2514.71327449 Ry estimated scf accuracy < 0.01907758 Ry iteration # 85 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.01E-10, avg # of iterations = 6.0 total cpu time spent up to now is 26714.6 secs total energy = -2514.71203522 Ry Harris-Foulkes estimate = -2514.71354548 Ry estimated scf accuracy < 0.02768168 Ry iteration # 86 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.01E-10, avg # of iterations = 6.0 total cpu time spent up to now is 27218.8 secs total energy = -2514.71223443 Ry Harris-Foulkes estimate = -2514.71333780 Ry estimated scf accuracy < 0.01869820 Ry iteration # 87 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.01E-10, avg # of iterations = 6.0 total cpu time spent up to now is 27723.8 secs total energy = -2514.71213372 Ry Harris-Foulkes estimate = -2514.71342878 Ry estimated scf accuracy < 0.02335900 Ry iteration # 88 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.01E-10, avg # of iterations = 6.0 total cpu time spent up to now is 28226.0 secs total energy = -2514.71191476 Ry Harris-Foulkes estimate = -2514.71366538 Ry estimated scf accuracy < 0.03704656 Ry iteration # 89 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.01E-10, avg # of iterations = 6.0 total cpu time spent up to now is 28727.5 secs total energy = -2514.71207599 Ry Harris-Foulkes estimate = -2514.71350712 Ry estimated scf accuracy < 0.02859792 Ry iteration # 90 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.01E-10, avg # of iterations = 5.9 total cpu time spent up to now is 29238.3 secs total energy = -2514.71230363 Ry Harris-Foulkes estimate = -2514.71328321 Ry estimated scf accuracy < 0.01980040 Ry iteration # 91 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.01E-10, avg # of iterations = 5.4 total cpu time spent up to now is 29736.2 secs total energy = -2514.71248343 Ry Harris-Foulkes estimate = -2514.71308759 Ry estimated scf accuracy < 0.01140526 Ry iteration # 92 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.01E-10, avg # of iterations = 5.2 total cpu time spent up to now is 30248.5 secs total energy = -2514.71117663 Ry Harris-Foulkes estimate = -2514.71326518 Ry estimated scf accuracy < 0.01720863 Ry iteration # 93 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.01E-10, avg # of iterations = 8.2 total cpu time spent up to now is 30887.7 secs total energy = -2514.69240226 Ry Harris-Foulkes estimate = -2514.73350760 Ry estimated scf accuracy < 0.73483810 Ry iteration # 94 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.01E-10, avg # of iterations = 9.4 total cpu time spent up to now is 31572.2 secs total energy = -2514.70752815 Ry Harris-Foulkes estimate = -2514.71804627 Ry estimated scf accuracy < 0.20736269 Ry iteration # 95 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.01E-10, avg # of iterations = 6.7 total cpu time spent up to now is 32149.8 secs total energy = -2514.70929484 Ry Harris-Foulkes estimate = -2514.71611904 Ry estimated scf accuracy < 0.12124109 Ry iteration # 96 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.01E-10, avg # of iterations = 7.0 total cpu time spent up to now is 32738.6 secs total energy = -2514.70773958 Ry Harris-Foulkes estimate = -2514.71769889 Ry estimated scf accuracy < 0.17458507 Ry iteration # 97 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.01E-10, avg # of iterations = 7.3 total cpu time spent up to now is 33334.0 secs total energy = -2514.70715936 Ry Harris-Foulkes estimate = -2514.71828808 Ry estimated scf accuracy < 0.19798534 Ry iteration # 98 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.01E-10, avg # of iterations = 7.8 total cpu time spent up to now is 33943.6 secs total energy = -2514.70624668 Ry Harris-Foulkes estimate = -2514.71918661 Ry estimated scf accuracy < 0.27434030 Ry iteration # 99 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.01E-10, avg # of iterations = 7.5 total cpu time spent up to now is 34547.7 secs total energy = -2514.70336680 Ry Harris-Foulkes estimate = -2514.72162928 Ry estimated scf accuracy < 0.36505290 Ry iteration #100 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 9.01E-10, avg # of iterations = 10.4 total cpu time spent up to now is 35265.9 secs total energy = -2514.69361833 Ry Harris-Foulkes estimate = -2514.72913211 Ry estimated scf accuracy < 0.64746774 Ry End of self-consistent calculation convergence NOT achieved after 100 iterations: stopping Writing output data file Mn3P.save init_run : 132.09s CPU 88.55s WALL ( 1 calls) electrons : 46235.86s CPU 35176.26s WALL ( 1 calls) Called by init_run: wfcinit : 130.79s CPU 87.78s WALL ( 1 calls) potinit : 0.13s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 38283.22s CPU 31088.00s WALL ( 100 calls) sum_band : 7880.53s CPU 4047.35s WALL ( 100 calls) v_of_rho : 2.50s CPU 1.33s WALL ( 101 calls) v_h : 0.24s CPU 0.13s WALL ( 101 calls) v_xc : 2.26s CPU 1.20s WALL ( 101 calls) newd : 65.10s CPU 35.76s WALL ( 101 calls) mix_rho : 1.63s CPU 0.84s WALL ( 100 calls) Called by c_bands: init_us_2 : 53.49s CPU 28.21s WALL ( 24924 calls) cegterg : 37358.24s CPU 30608.77s WALL ( 12400 calls) Called by sum_band: sum_band:bec : 240.68s CPU 122.04s WALL ( 12400 calls) addusdens : 6.39s CPU 4.13s WALL ( 100 calls) Called by *egterg: h_psi : 25233.57s CPU 18548.29s WALL ( 61616 calls) s_psi : 972.82s CPU 972.56s WALL ( 61616 calls) g_psi : 15.70s CPU 16.77s WALL ( 49092 calls) cdiaghg : 7886.36s CPU 7914.06s WALL ( 61492 calls) cegterg:over : 1325.12s CPU 1324.16s WALL ( 49092 calls) cegterg:upda : 848.27s CPU 846.50s WALL ( 49092 calls) cegterg:last : 483.14s CPU 482.58s WALL ( 14397 calls) cdiaghg:chol : 346.12s CPU 350.87s WALL ( 61492 calls) cdiaghg:inve : 302.24s CPU 302.45s WALL ( 61492 calls) cdiaghg:para : 611.47s CPU 619.70s WALL ( 122984 calls) Called by h_psi: h_psi:vloc : 22443.40s CPU 15768.83s WALL ( 61616 calls) h_psi:vnl : 2739.10s CPU 2740.58s WALL ( 61616 calls) add_vuspsi : 1415.62s CPU 1417.66s WALL ( 61616 calls) General routines calbec : 2432.24s CPU 1887.46s WALL ( 74016 calls) fft : 5.34s CPU 2.95s WALL ( 1919 calls) fftw : 27883.81s CPU 18363.13s WALL (41492608 calls) davcio : 0.18s CPU 5.31s WALL ( 142 calls) Parallel routines fft_scatter : 15119.34s CPU 11609.89s WALL (41494527 calls) PWSCF : 12h52m CPU 9h47m WALL This run was terminated on: 2:19: 7 29Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=