Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:58:23 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 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 k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 43 26 8 1271 610 102 Max 44 27 9 1274 620 106 Sum 1549 949 293 45769 22119 3743 bravais-lattice index = 14 lattice parameter (alat) = 7.7365 a.u. unit-cell volume = 463.0629 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 32.00 number of Kohn-Sham states= 40 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 324.0000 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)= 7.736538 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 1.000000 ) PseudoPot. # 1 for Zr read from file: /users/gautes/Pseudo/Zr.rel-pbe-n-nc.UPF MD5 check sum: 453101d5cee66cf3691e2371f73c5d7d Pseudo is Norm-conserving + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1225 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 PseudoPot. # 2 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. # 3 for Sr read from file: /users/gautes/Pseudo/Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 971034ad0a3914f6282d12395b0824f8 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1221 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 Zr 4.00 91.22400 Zr( 1.00) O 6.00 15.99940 O( 1.00) Sr 10.00 87.62000 Sr( 1.00) 48 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cart. axis [1,0,1] cryst. s( 9) = ( 0 0 1 ) ( 0 -1 0 ) ( 1 0 0 ) cart. s( 9) = ( 0.0000000 -0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 10 180 deg rotation - cart. axis [-1,0,1] cryst. s(10) = ( 0 0 -1 ) ( 0 -1 0 ) ( -1 0 0 ) cart. s(10) = ( -0.0000000 -0.0000000 -1.0000000 ) ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 11 90 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 0 0 -1 ) ( 0 1 0 ) ( 1 0 0 ) cart. s(11) = ( -0.0000000 0.0000000 1.0000000 ) ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 12 90 deg rotation - cart. axis [0,-1,0] cryst. s(12) = ( 0 0 1 ) ( 0 1 0 ) ( -1 0 0 ) cart. s(12) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 13 180 deg rotation - cart. axis [0,1,1] cryst. s(13) = ( -1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 14 180 deg rotation - cart. axis [0,1,-1] cryst. s(14) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s(14) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 15 90 deg rotation - cart. axis [-1,0,0] cryst. s(15) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 16 90 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( 1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s(16) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 17 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(17) = ( 0 0 1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s(17) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 18 120 deg rotation - cart. axis [-1,1,1] cryst. s(18) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s(18) = ( -0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 19 120 deg rotation - cart. axis [1,1,-1] cryst. s(19) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s(19) = ( -0.0000000 1.0000000 -0.0000000 ) ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 20 120 deg rotation - cart. axis [1,-1,1] cryst. s(20) = ( 0 0 1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s(20) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 21 120 deg rotation - cart. axis [1,1,1] cryst. s(21) = ( 0 1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s(21) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 22 120 deg rotation - cart. axis [-1,1,-1] cryst. s(22) = ( 0 -1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(22) = ( -0.0000000 -0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 23 120 deg rotation - cart. axis [1,-1,-1] cryst. s(23) = ( 0 -1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(23) = ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 24 120 deg rotation - cart. axis [-1,-1,1] cryst. s(24) = ( 0 1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(24) = ( 0.0000000 -0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 25 inversion cryst. s(25) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(25) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 26 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(26) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(26) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 27 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(27) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(27) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 28 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(28) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(28) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 29 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(29) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(29) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 30 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(30) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(30) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 31 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(31) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(31) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 32 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(32) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(32) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 33 inv. 180 deg rotation - cart. axis [1,0,1] cryst. s(33) = ( 0 0 -1 ) ( 0 1 0 ) ( -1 0 0 ) cart. s(33) = ( -0.0000000 0.0000000 -1.0000000 ) ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 34 inv. 180 deg rotation - cart. axis [-1,0,1] cryst. s(34) = ( 0 0 1 ) ( 0 1 0 ) ( 1 0 0 ) cart. s(34) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 35 inv. 90 deg rotation - cart. axis [0,1,0] cryst. s(35) = ( 0 0 1 ) ( 0 -1 0 ) ( -1 0 0 ) cart. s(35) = ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 36 inv. 90 deg rotation - cart. axis [0,-1,0] cryst. s(36) = ( 0 0 -1 ) ( 0 -1 0 ) ( 1 0 0 ) cart. s(36) = ( -0.0000000 -0.0000000 1.0000000 ) ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 37 inv. 180 deg rotation - cart. axis [0,1,1] cryst. s(37) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s(37) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 38 inv. 180 deg rotation - cart. axis [0,1,-1] cryst. s(38) = ( 1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(38) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 39 inv. 90 deg rotation - cart. axis [-1,0,0] cryst. s(39) = ( -1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s(39) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 40 inv. 90 deg rotation - cart. axis [1,0,0] cryst. s(40) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s(40) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 41 inv. 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(41) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s(41) = ( -0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 42 inv. 120 deg rotation - cart. axis [-1,1,1] cryst. s(42) = ( 0 0 1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s(42) = ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 43 inv. 120 deg rotation - cart. axis [1,1,-1] cryst. s(43) = ( 0 0 1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s(43) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 44 inv. 120 deg rotation - cart. axis [1,-1,1] cryst. s(44) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s(44) = ( -0.0000000 1.0000000 0.0000000 ) ( -0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 45 inv. 120 deg rotation - cart. axis [1,1,1] cryst. s(45) = ( 0 -1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(45) = ( -0.0000000 -0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 46 inv. 120 deg rotation - cart. axis [-1,1,-1] cryst. s(46) = ( 0 1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(46) = ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 47 inv. 120 deg rotation - cart. axis [1,-1,-1] cryst. s(47) = ( 0 1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(47) = ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 48 inv. 120 deg rotation - cart. axis [-1,-1,1] cryst. s(48) = ( 0 -1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s(48) = ( -0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) double point group O_h (m-3m) there are 16 classes and 6 irreducible representations the character table: E -E 8C3 -8C3 3C2 6C4 -6C4 6C2' i -i 8S6 -8S6 -3C2 -6C2' G_6+ 2.00 -2.00 1.00 -1.00 0.00 1.41 -1.41 0.00 2.00 -2.00 1.00 -1.00 G_7+ 2.00 -2.00 1.00 -1.00 0.00 -1.41 1.41 0.00 2.00 -2.00 1.00 -1.00 G_8+ 4.00 -4.00 -1.00 1.00 0.00 0.00 0.00 0.00 4.00 -4.00 -1.00 1.00 G_6- 2.00 -2.00 1.00 -1.00 0.00 1.41 -1.41 0.00 -2.00 2.00 -1.00 1.00 G_7- 2.00 -2.00 1.00 -1.00 0.00 -1.41 1.41 0.00 -2.00 2.00 -1.00 1.00 G_8- 4.00 -4.00 -1.00 1.00 0.00 0.00 0.00 0.00 -4.00 4.00 1.00 -1.00 3s_h 6S4 -6S4 6s_d -3s_h -6s_d G_6+ 0.00 1.41 -1.41 0.00 G_7+ 0.00 -1.41 1.41 0.00 G_8+ 0.00 0.00 0.00 0.00 G_6- 0.00 -1.41 1.41 0.00 G_7- 0.00 1.41 -1.41 0.00 G_8- 0.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 8C3 17 19 20 18 24 21 22 23 120 deg rotation - cart. axis [-1,-1,-1] -8C3 -17 -19 -20 -18 -24 -21 -22 -23 120 deg rotation - cart. axis [-1,-1,-1] E 3C2 -3C2 2 -2 4 -4 3 -3 180 deg rotation - cart. axis [0,0,1] 6C4 7 8 15 16 12 11 90 deg rotation - cart. axis [0,0,-1] -6C4 -7 -8 -15 -16 -12 -11 90 deg rotation - cart. axis [0,0,-1] E 6C2'-6C2' 5 -5 6 -6 14 -13 -14 13 -10 -9 10 9 180 deg rotation - cart. axis [1,1,0] i 25 inversion -i -25 inversion E 8S6 41 43 44 42 48 45 46 47 inv. 120 deg rotation - cart. axis [-1,-1,-1] -8S6 -41 -43 -44 -42 -48 -45 -46 -47 inv. 120 deg rotation - cart. axis [-1,-1,-1] E 3s_h-3s_h 26 -26 28 -28 27 -27 inv. 180 deg rotation - cart. axis [0,0,1] 6S4 31 32 39 40 36 35 inv. 90 deg rotation - cart. axis [0,0,-1] -6S4 -31 -32 -39 -40 -36 -35 inv. 90 deg rotation - cart. axis [0,0,-1] E 6s_d-6s_d 29 -29 30 -30 38 -37 -38 37 -34 -33 34 33 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 20 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0277778 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0277778 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0138889 k( 5) = ( 0.0000000 0.1666667 0.1666667), wk = 0.0555556 k( 6) = ( 0.0000000 0.1666667 0.3333333), wk = 0.1111111 k( 7) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0555556 k( 8) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0555556 k( 9) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0555556 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0138889 k( 11) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0370370 k( 12) = ( 0.1666667 0.1666667 0.3333333), wk = 0.1111111 k( 13) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0555556 k( 14) = ( 0.1666667 0.3333333 0.3333333), wk = 0.1111111 k( 15) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.1111111 k( 16) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0277778 k( 17) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 k( 18) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0555556 k( 19) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0277778 k( 20) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0046296 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0277778 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0277778 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0138889 k( 5) = ( 0.0000000 0.1666667 0.1666667), wk = 0.0555556 k( 6) = ( 0.0000000 0.1666667 0.3333333), wk = 0.1111111 k( 7) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0555556 k( 8) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0555556 k( 9) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0555556 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0138889 k( 11) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0370370 k( 12) = ( 0.1666667 0.1666667 0.3333333), wk = 0.1111111 k( 13) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0555556 k( 14) = ( 0.1666667 0.3333333 0.3333333), wk = 0.1111111 k( 15) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.1111111 k( 16) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0277778 k( 17) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 k( 18) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0555556 k( 19) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0277778 k( 20) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0046296 Dense grid: 45769 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 22119 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.10 Mb ( 162, 40) NL pseudopotentials 0.11 Mb ( 81, 92) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 1273) G-vector shells 0.00 Mb ( 305) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.40 Mb ( 162, 160) Each subspace H/S matrix 0.02 Mb ( 40, 40) Each matrix 0.11 Mb ( 92, 2, 40) Arrays for rho mixing 0.49 Mb ( 4050, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 31.99023, renormalised to 32.00000 Starting wfc are 58 randomized atomic wfcs total cpu time spent up to now is 2.1 secs per-process dynamical memory: 26.5 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.2 total cpu time spent up to now is 3.1 secs total energy = -174.84847000 Ry Harris-Foulkes estimate = -177.96897180 Ry estimated scf accuracy < 3.90468727 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.5 total cpu time spent up to now is 4.8 secs total energy = -172.07993924 Ry Harris-Foulkes estimate = -183.42421048 Ry estimated scf accuracy < 42.26040357 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.8 total cpu time spent up to now is 6.3 secs total energy = -176.79161298 Ry Harris-Foulkes estimate = -176.87612849 Ry estimated scf accuracy < 0.22270801 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.96E-04, avg # of iterations = 5.7 total cpu time spent up to now is 7.7 secs total energy = -177.22769100 Ry Harris-Foulkes estimate = -177.24210991 Ry estimated scf accuracy < 1.01593671 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.96E-04, avg # of iterations = 1.1 total cpu time spent up to now is 8.4 secs total energy = -177.14943210 Ry Harris-Foulkes estimate = -177.23101422 Ry estimated scf accuracy < 0.99157144 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.96E-04, avg # of iterations = 1.0 total cpu time spent up to now is 9.1 secs total energy = -176.80416667 Ry Harris-Foulkes estimate = -177.15283323 Ry estimated scf accuracy < 0.81464266 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.96E-04, avg # of iterations = 5.0 total cpu time spent up to now is 10.5 secs total energy = -177.09886344 Ry Harris-Foulkes estimate = -177.09992610 Ry estimated scf accuracy < 1.78212361 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.96E-04, avg # of iterations = 1.7 total cpu time spent up to now is 11.3 secs total energy = -177.05318022 Ry Harris-Foulkes estimate = -177.10234350 Ry estimated scf accuracy < 1.75695434 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.96E-04, avg # of iterations = 1.0 total cpu time spent up to now is 12.1 secs total energy = -177.02636166 Ry Harris-Foulkes estimate = -177.06055091 Ry estimated scf accuracy < 0.82003400 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.96E-04, avg # of iterations = 1.0 total cpu time spent up to now is 12.8 secs total energy = -177.05514337 Ry Harris-Foulkes estimate = -177.03227910 Ry estimated scf accuracy < 0.37650624 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.96E-04, avg # of iterations = 1.6 total cpu time spent up to now is 13.6 secs total energy = -177.05640544 Ry Harris-Foulkes estimate = -177.08022471 Ry estimated scf accuracy < 1.55666057 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.96E-04, avg # of iterations = 1.0 total cpu time spent up to now is 14.3 secs total energy = -176.94180878 Ry Harris-Foulkes estimate = -177.06043622 Ry estimated scf accuracy < 1.03465935 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.96E-04, avg # of iterations = 1.0 total cpu time spent up to now is 15.1 secs total energy = -176.99756667 Ry Harris-Foulkes estimate = -177.00126125 Ry estimated scf accuracy < 0.08275955 Ry iteration # 14 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.59E-04, avg # of iterations = 4.7 total cpu time spent up to now is 16.2 secs total energy = -177.01184872 Ry Harris-Foulkes estimate = -177.01331256 Ry estimated scf accuracy < 0.05111674 Ry iteration # 15 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-04, avg # of iterations = 3.4 total cpu time spent up to now is 17.2 secs total energy = -177.00951908 Ry Harris-Foulkes estimate = -177.01461587 Ry estimated scf accuracy < 0.05441161 Ry iteration # 16 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-04, avg # of iterations = 1.1 total cpu time spent up to now is 17.9 secs total energy = -177.11656546 Ry Harris-Foulkes estimate = -177.01737861 Ry estimated scf accuracy < 0.09622402 Ry iteration # 17 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-04, avg # of iterations = 6.2 total cpu time spent up to now is 19.7 secs total energy = -177.65435652 Ry Harris-Foulkes estimate = -177.54922062 Ry estimated scf accuracy < 6.45406723 Ry iteration # 18 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-04, avg # of iterations = 4.5 total cpu time spent up to now is 21.0 secs total energy = -177.13716326 Ry Harris-Foulkes estimate = -177.68019995 Ry estimated scf accuracy < 5.11441039 Ry iteration # 19 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-04, avg # of iterations = 4.5 negative rho (up, down): 1.605E-03 0.000E+00 total cpu time spent up to now is 22.6 secs total energy = -177.31066395 Ry Harris-Foulkes estimate = -177.24365984 Ry estimated scf accuracy < 3.76015435 Ry iteration # 20 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-04, avg # of iterations = 4.1 total cpu time spent up to now is 23.7 secs total energy = -177.14530078 Ry Harris-Foulkes estimate = -177.34047715 Ry estimated scf accuracy < 5.43892097 Ry iteration # 21 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-04, avg # of iterations = 4.6 total cpu time spent up to now is 25.2 secs total energy = -176.54740867 Ry Harris-Foulkes estimate = -177.21569766 Ry estimated scf accuracy < 1.85777280 Ry iteration # 22 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-04, avg # of iterations = 5.4 total cpu time spent up to now is 26.9 secs total energy = -176.93839612 Ry Harris-Foulkes estimate = -177.14396908 Ry estimated scf accuracy < 1.05689708 Ry iteration # 23 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-04, avg # of iterations = 4.8 total cpu time spent up to now is 28.5 secs total energy = -177.07673675 Ry Harris-Foulkes estimate = -177.03843354 Ry estimated scf accuracy < 0.22976338 Ry iteration # 24 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-04, avg # of iterations = 5.0 total cpu time spent up to now is 30.1 secs total energy = -177.15033296 Ry Harris-Foulkes estimate = -177.19744961 Ry estimated scf accuracy < 1.20519614 Ry iteration # 25 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-04, avg # of iterations = 3.2 total cpu time spent up to now is 31.4 secs total energy = -177.09315539 Ry Harris-Foulkes estimate = -177.17289021 Ry estimated scf accuracy < 0.86460063 Ry iteration # 26 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-04, avg # of iterations = 1.6 total cpu time spent up to now is 32.1 secs total energy = -177.15346992 Ry Harris-Foulkes estimate = -177.09578750 Ry estimated scf accuracy < 0.66991135 Ry iteration # 27 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-04, avg # of iterations = 1.0 total cpu time spent up to now is 32.9 secs total energy = -177.12432776 Ry Harris-Foulkes estimate = -177.15509673 Ry estimated scf accuracy < 0.80329091 Ry iteration # 28 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-04, avg # of iterations = 1.0 total cpu time spent up to now is 33.6 secs total energy = -176.94565896 Ry Harris-Foulkes estimate = -177.12492301 Ry estimated scf accuracy < 0.73444945 Ry iteration # 29 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-04, avg # of iterations = 4.5 total cpu time spent up to now is 34.9 secs total energy = -176.99510399 Ry Harris-Foulkes estimate = -176.99837865 Ry estimated scf accuracy < 0.00685907 Ry iteration # 30 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.14E-05, avg # of iterations = 3.4 total cpu time spent up to now is 35.9 secs total energy = -176.99699472 Ry Harris-Foulkes estimate = -176.99615185 Ry estimated scf accuracy < 0.00111445 Ry iteration # 31 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.48E-06, avg # of iterations = 5.2 total cpu time spent up to now is 37.5 secs total energy = -176.99888196 Ry Harris-Foulkes estimate = -177.00047389 Ry estimated scf accuracy < 0.04899391 Ry iteration # 32 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.48E-06, avg # of iterations = 1.0 total cpu time spent up to now is 38.2 secs total energy = -176.99487881 Ry Harris-Foulkes estimate = -176.99897514 Ry estimated scf accuracy < 0.03533026 Ry iteration # 33 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.48E-06, avg # of iterations = 4.5 total cpu time spent up to now is 39.4 secs total energy = -176.99616836 Ry Harris-Foulkes estimate = -176.99623284 Ry estimated scf accuracy < 0.00048172 Ry iteration # 34 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.51E-06, avg # of iterations = 1.8 total cpu time spent up to now is 40.2 secs total energy = -176.99623260 Ry Harris-Foulkes estimate = -176.99620974 Ry estimated scf accuracy < 0.00006175 Ry iteration # 35 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.93E-07, avg # of iterations = 4.8 total cpu time spent up to now is 41.5 secs total energy = -176.99612498 Ry Harris-Foulkes estimate = -176.99633660 Ry estimated scf accuracy < 0.00159622 Ry iteration # 36 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.93E-07, avg # of iterations = 3.9 total cpu time spent up to now is 42.7 secs total energy = -176.99622604 Ry Harris-Foulkes estimate = -176.99627802 Ry estimated scf accuracy < 0.00043175 Ry iteration # 37 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.93E-07, avg # of iterations = 1.2 total cpu time spent up to now is 43.4 secs total energy = -176.99624995 Ry Harris-Foulkes estimate = -176.99624919 Ry estimated scf accuracy < 0.00001183 Ry iteration # 38 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.70E-08, avg # of iterations = 3.1 total cpu time spent up to now is 44.4 secs total energy = -176.99625161 Ry Harris-Foulkes estimate = -176.99625100 Ry estimated scf accuracy < 0.00002948 Ry iteration # 39 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.70E-08, avg # of iterations = 1.0 total cpu time spent up to now is 45.1 secs total energy = -176.99623974 Ry Harris-Foulkes estimate = -176.99625202 Ry estimated scf accuracy < 0.00005530 Ry iteration # 40 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.70E-08, avg # of iterations = 2.1 total cpu time spent up to now is 46.0 secs total energy = -176.99624140 Ry Harris-Foulkes estimate = -176.99625407 Ry estimated scf accuracy < 0.00012907 Ry iteration # 41 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.70E-08, avg # of iterations = 1.0 total cpu time spent up to now is 46.7 secs total energy = -176.99624844 Ry Harris-Foulkes estimate = -176.99624935 Ry estimated scf accuracy < 0.00000602 Ry iteration # 42 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.88E-08, avg # of iterations = 1.5 total cpu time spent up to now is 47.5 secs total energy = -176.99624911 Ry Harris-Foulkes estimate = -176.99624912 Ry estimated scf accuracy < 0.00000175 Ry iteration # 43 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.47E-09, avg # of iterations = 4.8 total cpu time spent up to now is 48.6 secs total energy = -176.99624950 Ry Harris-Foulkes estimate = -176.99624947 Ry estimated scf accuracy < 0.00000179 Ry iteration # 44 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.47E-09, avg # of iterations = 1.2 total cpu time spent up to now is 49.4 secs total energy = -176.99624951 Ry Harris-Foulkes estimate = -176.99624952 Ry estimated scf accuracy < 0.00000234 Ry iteration # 45 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.47E-09, avg # of iterations = 1.0 total cpu time spent up to now is 50.1 secs total energy = -176.99624960 Ry Harris-Foulkes estimate = -176.99624952 Ry estimated scf accuracy < 0.00000167 Ry iteration # 46 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.21E-09, avg # of iterations = 1.2 total cpu time spent up to now is 50.8 secs total energy = -176.99624953 Ry Harris-Foulkes estimate = -176.99624965 Ry estimated scf accuracy < 0.00000107 Ry iteration # 47 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.34E-09, avg # of iterations = 1.0 total cpu time spent up to now is 51.6 secs total energy = -176.99624922 Ry Harris-Foulkes estimate = -176.99624954 Ry estimated scf accuracy < 0.00000090 Ry iteration # 48 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.80E-09, avg # of iterations = 2.1 total cpu time spent up to now is 52.4 secs total energy = -176.99624929 Ry Harris-Foulkes estimate = -176.99624930 Ry estimated scf accuracy < 0.00000064 Ry iteration # 49 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.01E-09, avg # of iterations = 1.0 total cpu time spent up to now is 53.2 secs total energy = -176.99624919 Ry Harris-Foulkes estimate = -176.99624930 Ry estimated scf accuracy < 0.00000046 Ry iteration # 50 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.44E-09, avg # of iterations = 1.8 total cpu time spent up to now is 53.9 secs total energy = -176.99624922 Ry Harris-Foulkes estimate = -176.99624923 Ry estimated scf accuracy < 0.00000005 Ry iteration # 51 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.48E-10, avg # of iterations = 5.4 total cpu time spent up to now is 55.5 secs total energy = -176.99624930 Ry Harris-Foulkes estimate = -176.99624930 Ry estimated scf accuracy < 0.00000013 Ry iteration # 52 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.48E-10, avg # of iterations = 1.0 total cpu time spent up to now is 56.3 secs total energy = -176.99624930 Ry Harris-Foulkes estimate = -176.99624930 Ry estimated scf accuracy < 0.00000010 Ry iteration # 53 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.48E-10, avg # of iterations = 1.0 total cpu time spent up to now is 57.0 secs total energy = -176.99624932 Ry Harris-Foulkes estimate = -176.99624930 Ry estimated scf accuracy < 0.00000012 Ry iteration # 54 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.48E-10, avg # of iterations = 1.9 total cpu time spent up to now is 57.8 secs total energy = -176.99624934 Ry Harris-Foulkes estimate = -176.99624932 Ry estimated scf accuracy < 0.00000019 Ry iteration # 55 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.48E-10, avg # of iterations = 1.2 total cpu time spent up to now is 58.5 secs total energy = -176.99624939 Ry Harris-Foulkes estimate = -176.99624935 Ry estimated scf accuracy < 0.00000030 Ry iteration # 56 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.48E-10, avg # of iterations = 3.5 total cpu time spent up to now is 59.6 secs total energy = -176.99624927 Ry Harris-Foulkes estimate = -176.99624940 Ry estimated scf accuracy < 0.00000057 Ry iteration # 57 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.48E-10, avg # of iterations = 3.5 total cpu time spent up to now is 60.8 secs total energy = -176.99624929 Ry Harris-Foulkes estimate = -176.99624930 Ry estimated scf accuracy < 0.00000010 Ry iteration # 58 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.48E-10, avg # of iterations = 1.1 total cpu time spent up to now is 61.6 secs total energy = -176.99624926 Ry Harris-Foulkes estimate = -176.99624929 Ry estimated scf accuracy < 0.00000008 Ry iteration # 59 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.48E-10, avg # of iterations = 3.9 total cpu time spent up to now is 62.9 secs total energy = -176.99624928 Ry Harris-Foulkes estimate = -176.99624928 Ry estimated scf accuracy < 0.00000001 Ry iteration # 60 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.93E-11, avg # of iterations = 2.0 total cpu time spent up to now is 63.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2777 PWs) bands (ev): -22.0677 -22.0677 -8.5785 -8.5785 -8.5785 -8.5785 -8.2792 -8.2792 -6.0021 -6.0021 -5.1253 -5.1253 -5.1253 -5.1253 6.0641 6.0641 6.1644 6.1644 6.1644 6.1644 6.4334 6.4334 6.4334 6.4334 6.4493 6.4493 8.4822 8.4822 8.4822 8.4822 9.2556 9.2556 9.3794 9.3794 9.3794 9.3794 9.4653 9.4653 9.6303 9.6303 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9736 0.9736 0.9736 0.9736 0.0627 0.0627 0.0000 0.0000 k = 0.0000 0.0000 0.1667 ( 2789 PWs) bands (ev): -22.0495 -22.0495 -9.1348 -9.1348 -8.5698 -8.5698 -8.3492 -8.3492 -5.7994 -5.7994 -5.1101 -5.1101 -4.2793 -4.2793 5.7637 5.7637 5.9792 5.9792 6.0067 6.0067 6.0343 6.0343 6.1786 6.1786 6.1924 6.1924 8.5007 8.5007 8.7308 8.7308 9.0174 9.0174 9.3585 9.3585 9.4531 9.4531 9.5593 9.5593 9.8369 9.8369 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9942 0.9942 0.1405 0.1405 0.0001 0.0001 0.0000 0.0000 k = 0.0000 0.0000 0.3333 ( 2778 PWs) bands (ev): -22.0126 -22.0126 -9.9362 -9.9362 -8.5523 -8.5523 -8.3249 -8.3249 -5.7116 -5.7116 -5.0793 -5.0793 -2.5356 -2.5356 5.2326 5.2326 5.4329 5.4329 5.7303 5.7303 5.7775 5.7775 5.7873 5.7873 5.8095 5.8095 6.5809 6.5809 9.2698 9.2698 9.3378 9.3378 9.5313 9.5313 9.5661 9.5661 9.8335 9.8335 10.5701 10.5701 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9987 0.9987 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5000 ( 2762 PWs) bands (ev): -21.9939 -21.9939 -10.2442 -10.2442 -8.5435 -8.5435 -8.3077 -8.3077 -5.6880 -5.6880 -5.0637 -5.0637 -1.5472 -1.5472 5.0578 5.0578 5.2094 5.2094 5.4293 5.4293 5.6009 5.6009 5.6331 5.6331 5.6417 5.6417 5.6737 5.6737 9.3211 9.3211 9.5545 9.5545 9.5950 9.5950 9.5980 9.5980 10.1674 10.1674 10.9216 10.9216 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.1667 ( 2774 PWs) bands (ev): -22.0315 -22.0315 -9.1741 -9.1741 -9.0565 -9.0565 -8.4384 -8.4384 -5.5492 -5.5492 -4.4741 -4.4741 -4.1053 -4.1053 5.1400 5.1400 5.6700 5.6700 5.8623 5.8623 5.9593 5.9593 6.0644 6.0644 6.4854 6.4854 8.3625 8.3625 8.6022 8.6022 9.0437 9.0437 9.0968 9.0968 9.4335 9.4335 9.8500 9.8500 9.9202 9.9202 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4081 0.4081 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.3333 ( 2776 PWs) bands (ev): -21.9949 -21.9949 -9.9219 -9.9219 -9.0832 -9.0832 -8.4258 -8.4258 -5.4606 -5.4606 -4.2954 -4.2954 -2.5095 -2.5095 4.4726 4.4726 5.3918 5.3918 5.5865 5.5865 5.6101 5.6101 5.8328 5.8328 6.4384 6.4384 6.6031 6.6031 8.4681 8.4681 9.4316 9.4316 9.4670 9.4670 9.7495 9.7495 9.9273 9.9273 10.4733 10.4733 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4426 0.4426 0.0554 0.0554 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667-0.5000 ( 2762 PWs) bands (ev): -21.9763 -21.9763 -10.2285 -10.2285 -9.0705 -9.0705 -8.4158 -8.4158 -5.4368 -5.4368 -4.2746 -4.2746 -1.5236 -1.5236 4.2289 4.2289 5.3077 5.3077 5.3946 5.3946 5.4382 5.4382 5.4824 5.4824 5.7217 5.7217 6.4305 6.4305 8.4632 8.4632 9.4695 9.4695 9.7527 9.7527 9.9214 9.9214 10.1600 10.1600 10.5809 10.5809 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0467 0.0467 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.3333 ( 2748 PWs) bands (ev): -21.9590 -21.9590 -9.9474 -9.9474 -9.8226 -9.8226 -8.4324 -8.4324 -5.3727 -5.3727 -2.7648 -2.7648 -2.2553 -2.2553 3.7091 3.7091 5.2755 5.2755 5.2967 5.2967 5.5158 5.5158 5.8580 5.8580 6.3230 6.3230 6.7355 6.7355 6.9171 6.9171 9.4798 9.4798 9.5753 9.5753 10.1036 10.1036 10.3048 10.3048 10.5494 10.5494 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0224 0.0224 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.5000 ( 2764 PWs) bands (ev): -21.9408 -21.9408 -10.2034 -10.2034 -9.8563 -9.8563 -8.4318 -8.4318 -5.3469 -5.3469 -2.5655 -2.5655 -1.4394 -1.4394 3.4298 3.4298 5.1347 5.1347 5.1565 5.1565 5.3319 5.3319 5.6592 5.6592 5.8158 5.8158 6.5604 6.5604 6.9971 6.9971 9.4990 9.4990 9.8866 9.8866 9.9871 9.9871 10.3764 10.3764 10.5857 10.5857 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0056 0.0056 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000-0.5000 ( 2752 PWs) bands (ev): -21.9228 -21.9228 -10.2395 -10.2395 -10.1083 -10.1083 -8.4357 -8.4357 -5.3198 -5.3198 -1.7879 -1.7879 -1.1941 -1.1941 3.1367 3.1367 5.0001 5.0001 5.0064 5.0064 5.0955 5.0955 5.6810 5.6810 5.8433 5.8433 5.8654 5.8654 7.1439 7.1439 9.5176 9.5176 9.7455 9.7455 9.8589 9.8589 10.6022 10.6022 10.8708 10.8708 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0014 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.1667 ( 2755 PWs) bands (ev): -22.0136 -22.0136 -9.2041 -9.2041 -9.1119 -9.1119 -8.9653 -8.9653 -4.8898 -4.8898 -4.1246 -4.1246 -4.0589 -4.0589 4.9074 4.9074 5.2780 5.2780 5.2860 5.2860 6.1915 6.1915 6.2386 6.2386 6.6638 6.6638 8.2678 8.2678 8.5253 8.5253 8.6474 8.6474 9.0842 9.0842 9.1563 9.1563 9.8433 9.8433 10.2915 10.2915 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.3333 ( 2757 PWs) bands (ev): -21.9772 -21.9772 -9.9113 -9.9113 -9.1428 -9.1428 -8.9901 -8.9901 -4.6666 -4.6666 -4.0614 -4.0614 -2.4842 -2.4842 4.3846 4.3846 4.7067 4.7067 5.1514 5.1514 6.0557 6.0557 6.2610 6.2610 6.5691 6.5691 6.5963 6.5963 8.3695 8.3695 8.6081 8.6081 9.4350 9.4350 9.6622 9.6622 10.0686 10.0686 10.4804 10.4804 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3828 0.3828 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667-0.5000 ( 2768 PWs) bands (ev): -21.9587 -21.9587 -10.2164 -10.2164 -9.1365 -9.1365 -8.9762 -8.9762 -4.6345 -4.6345 -4.0453 -4.0453 -1.5008 -1.5008 4.1734 4.1734 4.4966 4.4966 5.0953 5.0953 5.4318 5.4318 5.9771 5.9771 6.2673 6.2673 6.4859 6.4859 8.3666 8.3666 8.6224 8.6224 9.6459 9.6459 10.1074 10.1074 10.3204 10.3204 10.5108 10.5108 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333 0.3333 ( 2761 PWs) bands (ev): -21.9412 -21.9412 -9.9455 -9.9455 -9.8166 -9.8166 -9.0529 -9.0529 -4.3914 -4.3914 -2.7165 -2.7165 -2.2385 -2.2385 3.8046 3.8046 4.6398 4.6398 4.7351 4.7351 6.1651 6.1651 6.2646 6.2646 6.4252 6.4252 6.7449 6.7449 6.9623 6.9623 8.5335 8.5335 9.5999 9.5999 9.8360 9.8360 10.0835 10.0835 10.5594 10.5594 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333-0.5000 ( 2778 PWs) bands (ev): -21.9230 -21.9230 -10.1991 -10.1991 -9.8554 -9.8554 -9.0502 -9.0502 -4.3596 -4.3596 -2.5285 -2.5285 -1.4194 -1.4194 3.5579 3.5579 4.5111 4.5111 4.7088 4.7088 5.3581 5.3581 6.2449 6.2449 6.3184 6.3184 6.5762 6.5762 7.0394 7.0394 8.5520 8.5520 9.8591 9.8591 9.9520 9.9520 10.1508 10.1508 10.5513 10.5513 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000-0.5000 ( 2736 PWs) bands (ev): -21.9048 -21.9048 -10.2395 -10.2395 -10.1058 -10.1058 -9.0518 -9.0518 -4.3273 -4.3273 -1.7566 -1.7566 -1.1776 -1.1776 3.2970 3.2970 4.5459 4.5459 4.5552 4.5552 5.0996 5.0996 5.7083 5.7083 6.3513 6.3513 6.3685 6.3685 7.2051 7.2051 8.5696 8.5696 9.6878 9.6878 9.9300 9.9300 10.4796 10.4796 10.5069 10.5069 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.3333 ( 2779 PWs) bands (ev): -21.9051 -21.9051 -9.9883 -9.9883 -9.8230 -9.8230 -9.7827 -9.7827 -3.0709 -3.0709 -2.2379 -2.2379 -2.1747 -2.1747 3.8942 3.8942 4.1810 4.1810 4.2028 4.2028 6.2616 6.2616 6.3569 6.3569 6.6991 6.6991 6.7306 6.7306 7.0843 7.0843 7.1505 7.1505 9.6172 9.6172 9.7318 9.7318 9.8075 9.8075 10.4907 10.4907 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.5000 ( 2784 PWs) bands (ev): -21.8867 -21.8867 -10.1991 -10.1991 -9.8952 -9.8952 -9.7946 -9.7946 -2.8993 -2.8993 -2.1890 -2.1890 -1.3548 -1.3548 3.7619 3.7619 3.9906 3.9906 4.2221 4.2221 5.3355 5.3355 6.3122 6.3122 6.7933 6.7933 6.9002 6.9002 6.9865 6.9865 7.2045 7.2045 9.7098 9.7098 9.7625 9.7625 9.9553 9.9553 10.1335 10.1335 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000-0.5000 ( 2756 PWs) bands (ev): -21.8683 -21.8683 -10.2492 -10.2492 -10.1008 -10.1008 -9.8367 -9.8367 -2.6747 -2.6747 -1.5822 -1.5822 -1.1429 -1.1429 3.6450 3.6450 4.0244 4.0244 4.0455 4.0455 5.1086 5.1086 5.6249 5.6249 6.8320 6.8320 7.0460 7.0460 7.0588 7.0588 7.3390 7.3390 9.4881 9.4881 9.7581 9.7581 9.8311 9.8311 10.1073 10.1073 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0123 0.0123 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.5000 ( 2800 PWs) bands (ev): -21.8498 -21.8498 -10.2914 -10.2914 -10.0983 -10.0983 -10.0983 -10.0983 -2.1067 -2.1067 -1.1247 -1.1247 -1.1247 -1.1247 3.8092 3.8092 3.8512 3.8512 3.8512 3.8512 5.1131 5.1131 5.1131 5.1131 6.2904 6.2904 7.4007 7.4007 7.4188 7.4188 7.4188 7.4188 9.3588 9.3588 9.3588 9.3588 9.4484 9.4484 10.1693 10.1693 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9940 0.9940 0.9940 0.9940 0.1870 0.1870 0.0000 0.0000 the Fermi energy is 9.4285 ev ! total energy = -176.99624927 Ry Harris-Foulkes estimate = -176.99624928 Ry estimated scf accuracy < 3.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -58.06213061 Ry hartree contribution = 50.54398206 Ry xc contribution = -47.46529213 Ry ewald contribution = -122.01230962 Ry smearing contrib. (-TS) = -0.00049898 Ry convergence has been achieved in 60 iterations Writing output data file SrZrO3.save init_run : 0.51s CPU 0.57s WALL ( 1 calls) electrons : 59.89s CPU 61.60s WALL ( 1 calls) Called by init_run: wfcinit : 0.34s CPU 0.37s WALL ( 1 calls) potinit : 0.01s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 49.52s CPU 51.03s WALL ( 60 calls) sum_band : 8.40s CPU 8.55s WALL ( 60 calls) v_of_rho : 0.17s CPU 0.18s WALL ( 61 calls) v_h : 0.02s CPU 0.02s WALL ( 61 calls) v_xc : 0.16s CPU 0.16s WALL ( 61 calls) newd : 1.56s CPU 1.58s WALL ( 61 calls) mix_rho : 0.15s CPU 0.14s WALL ( 60 calls) Called by c_bands: init_us_2 : 0.18s CPU 0.15s WALL ( 2420 calls) cegterg : 47.63s CPU 48.79s WALL ( 1200 calls) Called by sum_band: sum_band:bec : 1.43s CPU 1.49s WALL ( 1200 calls) addusdens : 1.05s CPU 1.05s WALL ( 60 calls) Called by *egterg: h_psi : 25.89s CPU 26.52s WALL ( 4539 calls) s_psi : 1.17s CPU 1.16s WALL ( 4539 calls) g_psi : 0.09s CPU 0.07s WALL ( 3319 calls) cdiaghg : 16.72s CPU 17.08s WALL ( 4519 calls) cegterg:over : 1.35s CPU 1.38s WALL ( 3319 calls) cegterg:upda : 0.82s CPU 0.94s WALL ( 3319 calls) cegterg:last : 0.56s CPU 0.52s WALL ( 1244 calls) cdiaghg:chol : 0.92s CPU 0.92s WALL ( 4519 calls) cdiaghg:inve : 0.45s CPU 0.42s WALL ( 4519 calls) cdiaghg:para : 1.13s CPU 1.05s WALL ( 9038 calls) Called by h_psi: h_psi:vloc : 22.55s CPU 23.06s WALL ( 4539 calls) h_psi:vnl : 3.27s CPU 3.40s WALL ( 4539 calls) add_vuspsi : 1.58s CPU 1.59s WALL ( 4539 calls) General routines calbec : 2.32s CPU 2.43s WALL ( 5739 calls) fft : 0.40s CPU 0.39s WALL ( 1875 calls) ffts : 0.04s CPU 0.04s WALL ( 484 calls) fftw : 25.31s CPU 25.79s WALL ( 575860 calls) interpolate : 0.15s CPU 0.15s WALL ( 484 calls) Parallel routines fft_scatter : 12.81s CPU 13.37s WALL ( 578219 calls) PWSCF : 1m 2.25s CPU 1m 4.76s WALL This run was terminated on: 20:59:28 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=