Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:28:51 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 file Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 5D renormalized 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 25 15 4 2703 1287 200 Max 26 16 5 2724 1318 221 Sum 913 559 163 97613 46751 7527 bravais-lattice index = 14 lattice parameter (alat) = 6.3551 a.u. unit-cell volume = 977.5727 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 50.00 number of Kohn-Sham states= 60 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 327.0000 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)= 6.355149 celldm(2)= 1.000000 celldm(3)= 4.397859 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 4.397859 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.227383 ) 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 Tl read from file: /users/gautes/Pseudo/Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: cd969aa200d2b9b89aab382fbbb9d684 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1281 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Zr 4.00 91.22400 Zr( 1.00) Tl 13.00 204.38330 Tl( 1.00) C 4.00 12.01070 C( 1.00) 24 Sym. Ops., with inversion, found (12 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -2.1989295 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 2.1989295 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( -1 -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 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -2.1989295 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -2.1989295 ) isym = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 2.1989295 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 2.1989295 ) isym = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(11) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 13 inversion cryst. s(13) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(13) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(14) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 2.1989295 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(15) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -2.1989295 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s(16) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 17 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s(17) = ( -1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 2.1989295 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 2.1989295 ) isym = 19 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(19) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s(19) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 20 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(20) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(20) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 21 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(21) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -2.1989295 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -2.1989295 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_6h(6/mmm) there are 18 classes and 6 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3C2' 3C2'' i -i 2S3 -C2 -3C2' -3C2' G_7+ 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 1.73 G_8+ 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 -1.73 G_9+ 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 2.00 -2.00 0.00 G_7- 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 -1.73 G_8- 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 1.73 G_9- 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 -2.00 2.00 0.00 -2S3 2S6 -2S6 s_h 3s_v 3s_d -s_h -3s_v -3s_d G_7+ -1.73 1.00 -1.00 0.00 0.00 0.00 G_8+ 1.73 1.00 -1.00 0.00 0.00 0.00 G_9+ 0.00 -2.00 2.00 0.00 0.00 0.00 G_7- 1.73 -1.00 1.00 0.00 0.00 0.00 G_8- -1.73 -1.00 1.00 0.00 0.00 0.00 G_9- 0.00 2.00 -2.00 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 2C6 5 6 60 deg rotation - cryst. axis [0,0,1] -2C6 -5 -6 60 deg rotation - cryst. axis [0,0,1] E 2C3 7 8 120 deg rotation - cryst. axis [0,0,1] -2C3 -7 -8 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3C2'-3C2' 4 -4 12 -11 11 -12 180 deg rotation - cart. axis [1,0,0] 3C2''-3C2' 3 -3 9 10 -10 -9 180 deg rotation - cart. axis [0,1,0] i 13 inversion -i -13 inversion E 2S3 17 18 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -17 -18 inv. 60 deg rotation - cryst. axis [0,0,1] E 2S6 19 20 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -19 -20 inv. 120 deg rotation - cryst. axis [0,0,1] E s_h -s_h 14 -14 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 16 -16 24 -23 23 -24 inv. 180 deg rotation - cart. axis [1,0,0] 3s_d-3s_d 15 -15 21 22 -22 -21 inv. 180 deg rotation - cart. axis [0,1,0] Cartesian axes number of k points= 28 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033333 k( 2) = ( 0.0000000 0.0000000 0.0757945), wk = 0.0066667 k( 3) = ( 0.0000000 0.1154701 -0.0000000), wk = 0.0200000 k( 4) = ( 0.0000000 0.1154701 0.0757945), wk = 0.0400000 k( 5) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0200000 k( 6) = ( 0.0000000 0.2309401 0.0757945), wk = 0.0400000 k( 7) = ( 0.0000000 0.3464102 -0.0000000), wk = 0.0200000 k( 8) = ( 0.0000000 0.3464102 0.0757945), wk = 0.0400000 k( 9) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0200000 k( 10) = ( 0.0000000 0.4618802 0.0757945), wk = 0.0400000 k( 11) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0100000 k( 12) = ( 0.0000000 -0.5773503 0.0757945), wk = 0.0200000 k( 13) = ( 0.1000000 0.1732051 -0.0000000), wk = 0.0200000 k( 14) = ( 0.1000000 0.1732051 0.0757945), wk = 0.0400000 k( 15) = ( 0.1000000 0.2886751 -0.0000000), wk = 0.0400000 k( 16) = ( 0.1000000 0.2886751 0.0757945), wk = 0.0800000 k( 17) = ( 0.1000000 0.4041452 -0.0000000), wk = 0.0400000 k( 18) = ( 0.1000000 0.4041452 0.0757945), wk = 0.0800000 k( 19) = ( 0.1000000 0.5196152 -0.0000000), wk = 0.0400000 k( 20) = ( 0.1000000 0.5196152 0.0757945), wk = 0.0800000 k( 21) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0200000 k( 22) = ( 0.2000000 0.3464102 0.0757945), wk = 0.0400000 k( 23) = ( 0.2000000 0.4618802 -0.0000000), wk = 0.0400000 k( 24) = ( 0.2000000 0.4618802 0.0757945), wk = 0.0800000 k( 25) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0200000 k( 26) = ( 0.2000000 0.5773503 0.0757945), wk = 0.0400000 k( 27) = ( 0.3000000 0.5196152 -0.0000000), wk = 0.0200000 k( 28) = ( 0.3000000 0.5196152 0.0757945), wk = 0.0400000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0066667 k( 3) = ( 0.0000000 0.1000000 -0.0000000), wk = 0.0200000 k( 4) = ( 0.0000000 0.1000000 0.3333333), wk = 0.0400000 k( 5) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0200000 k( 6) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0400000 k( 7) = ( 0.0000000 0.3000000 -0.0000000), wk = 0.0200000 k( 8) = ( 0.0000000 0.3000000 0.3333333), wk = 0.0400000 k( 9) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0200000 k( 10) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0400000 k( 11) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0100000 k( 12) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0200000 k( 13) = ( 0.1000000 0.1000000 -0.0000000), wk = 0.0200000 k( 14) = ( 0.1000000 0.1000000 0.3333333), wk = 0.0400000 k( 15) = ( 0.1000000 0.2000000 -0.0000000), wk = 0.0400000 k( 16) = ( 0.1000000 0.2000000 0.3333333), wk = 0.0800000 k( 17) = ( 0.1000000 0.3000000 -0.0000000), wk = 0.0400000 k( 18) = ( 0.1000000 0.3000000 0.3333333), wk = 0.0800000 k( 19) = ( 0.1000000 0.4000000 -0.0000000), wk = 0.0400000 k( 20) = ( 0.1000000 0.4000000 0.3333333), wk = 0.0800000 k( 21) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0200000 k( 22) = ( 0.2000000 0.2000000 0.3333333), wk = 0.0400000 k( 23) = ( 0.2000000 0.3000000 -0.0000000), wk = 0.0400000 k( 24) = ( 0.2000000 0.3000000 0.3333333), wk = 0.0800000 k( 25) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0200000 k( 26) = ( 0.2000000 0.4000000 0.3333333), wk = 0.0400000 k( 27) = ( 0.3000000 0.3000000 -0.0000000), wk = 0.0200000 k( 28) = ( 0.3000000 0.3000000 0.3333333), wk = 0.0400000 Dense grid: 97613 G-vectors FFT dimensions: ( 40, 40, 162) Smooth grid: 46751 G-vectors FFT dimensions: ( 30, 30, 125) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.31 Mb ( 340, 60) NL pseudopotentials 0.42 Mb ( 170, 160) Each V/rho on FFT grid 0.12 Mb ( 8000) Each G-vector array 0.02 Mb ( 2724) G-vector shells 0.01 Mb ( 1264) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.25 Mb ( 340, 240) Each subspace H/S matrix 0.05 Mb ( 60, 60) Each matrix 0.29 Mb ( 160, 2, 60) Arrays for rho mixing 0.98 Mb ( 8000, 8) Initial potential from superposition of free atoms starting charge 49.98729, renormalised to 50.00000 Starting wfc are 124 randomized atomic wfcs total cpu time spent up to now is 4.3 secs per-process dynamical memory: 35.3 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 8.2 secs total energy = -295.25813644 Ry Harris-Foulkes estimate = -297.89916008 Ry estimated scf accuracy < 3.13735421 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.27E-03, avg # of iterations = 5.6 total cpu time spent up to now is 14.9 secs total energy = -291.69500742 Ry Harris-Foulkes estimate = -302.07345627 Ry estimated scf accuracy < 39.29670616 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.27E-03, avg # of iterations = 5.1 total cpu time spent up to now is 21.1 secs total energy = -297.20801502 Ry Harris-Foulkes estimate = -297.42924715 Ry estimated scf accuracy < 0.69964657 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.40E-03, avg # of iterations = 2.6 total cpu time spent up to now is 24.8 secs total energy = -297.29253312 Ry Harris-Foulkes estimate = -297.30508822 Ry estimated scf accuracy < 0.06581587 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.32E-04, avg # of iterations = 6.1 total cpu time spent up to now is 30.7 secs total energy = -297.30146433 Ry Harris-Foulkes estimate = -297.30935629 Ry estimated scf accuracy < 0.01966249 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 3.93E-05, avg # of iterations = 4.8 total cpu time spent up to now is 35.8 secs total energy = -297.30478507 Ry Harris-Foulkes estimate = -297.30745710 Ry estimated scf accuracy < 0.00712585 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.43E-05, avg # of iterations = 4.8 total cpu time spent up to now is 40.2 secs total energy = -297.30533618 Ry Harris-Foulkes estimate = -297.30562752 Ry estimated scf accuracy < 0.00071358 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.43E-06, avg # of iterations = 6.7 total cpu time spent up to now is 47.3 secs total energy = -297.30565570 Ry Harris-Foulkes estimate = -297.30566649 Ry estimated scf accuracy < 0.00003941 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.88E-08, avg # of iterations = 2.3 total cpu time spent up to now is 50.8 secs total energy = -297.30565392 Ry Harris-Foulkes estimate = -297.30565894 Ry estimated scf accuracy < 0.00001470 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.94E-08, avg # of iterations = 3.1 total cpu time spent up to now is 54.9 secs total energy = -297.30565729 Ry Harris-Foulkes estimate = -297.30565729 Ry estimated scf accuracy < 0.00000013 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.60E-10, avg # of iterations = 5.6 total cpu time spent up to now is 61.7 secs total energy = -297.30565745 Ry Harris-Foulkes estimate = -297.30565749 Ry estimated scf accuracy < 0.00000011 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.27E-10, avg # of iterations = 2.0 total cpu time spent up to now is 65.1 secs total energy = -297.30565745 Ry Harris-Foulkes estimate = -297.30565746 Ry estimated scf accuracy < 0.00000003 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.86E-11, avg # of iterations = 3.8 total cpu time spent up to now is 69.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5829 PWs) bands (ev): -1.8581 -1.8581 -1.8581 -1.8581 -1.8168 -1.8168 -1.8147 -1.8147 -0.1835 -0.1835 -0.0108 -0.0108 0.2262 0.2262 0.2282 0.2282 0.2302 0.2302 0.2306 0.2306 0.4942 0.4942 0.4955 0.4955 1.6937 1.6937 2.1392 2.1392 5.4890 5.4890 6.2710 6.2710 8.1132 8.1132 8.1219 8.1219 8.1616 8.1616 8.1716 8.1716 8.2839 8.2839 9.1912 9.1912 11.0433 11.0433 11.3022 11.3022 11.5273 11.5273 11.5482 11.5482 11.6009 11.6009 11.6122 11.6122 12.8309 12.8309 12.9052 12.9053 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.0758 ( 5823 PWs) bands (ev): -1.8582 -1.8582 -1.8581 -1.8581 -1.8162 -1.8162 -1.8153 -1.8153 -0.1452 -0.1452 -0.0595 -0.0595 0.2268 0.2268 0.2278 0.2278 0.2303 0.2303 0.2304 0.2304 0.4945 0.4945 0.4952 0.4952 1.8040 1.8040 2.0253 2.0253 5.6652 5.6652 6.0473 6.0473 8.1251 8.1251 8.1340 8.1340 8.1493 8.1493 8.1587 8.1587 8.5302 8.5302 8.9723 8.9723 11.1263 11.1263 11.2523 11.2523 11.5335 11.5335 11.5439 11.5439 11.6051 11.6051 11.6106 11.6106 12.8848 12.8849 12.9512 12.9513 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1155-0.0000 ( 5817 PWs) bands (ev): -1.8504 -1.8504 -1.8503 -1.8503 -1.8077 -1.8077 -1.8067 -1.8067 -0.0628 -0.0628 0.0579 0.0579 0.2297 0.2297 0.2351 0.2351 0.2723 0.2723 0.2797 0.2797 0.4744 0.4744 0.4900 0.4900 1.8563 1.8563 2.2218 2.2218 5.7267 5.7267 6.4535 6.4535 7.4975 7.4975 7.9420 7.9420 8.1732 8.1732 8.2144 8.2144 8.8852 8.8852 9.2056 9.2056 11.0487 11.0487 11.1810 11.1810 11.2039 11.2039 11.4217 11.4217 11.7373 11.7373 11.7602 11.7602 12.3710 12.3710 12.7126 12.7126 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1155 0.0758 ( 5834 PWs) bands (ev): -1.8504 -1.8504 -1.8504 -1.8504 -1.8075 -1.8075 -1.8070 -1.8070 -0.0338 -0.0338 0.0268 0.0268 0.2305 0.2305 0.2331 0.2331 0.2735 0.2735 0.2770 0.2770 0.4770 0.4770 0.4844 0.4844 1.9476 1.9476 2.1295 2.1295 5.8790 5.8790 6.2274 6.2274 7.6666 7.6666 7.8738 7.8738 8.1834 8.1834 8.2039 8.2039 8.9474 8.9474 9.1071 9.1071 11.1057 11.1057 11.1664 11.1664 11.2344 11.2344 11.3463 11.3463 11.7420 11.7420 11.7533 11.7533 12.4814 12.4814 12.6867 12.6868 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.0000 ( 5820 PWs) bands (ev): -1.8413 -1.8413 -1.8411 -1.8411 -1.7897 -1.7897 -1.7865 -1.7865 0.1750 0.1750 0.2139 0.2139 0.2364 0.2364 0.2514 0.2514 0.3589 0.3589 0.4127 0.4127 0.4570 0.4570 0.5235 0.5235 2.3726 2.3726 2.5563 2.5563 6.2981 6.2981 6.9155 6.9155 7.0188 7.0188 7.5780 7.5780 8.2703 8.2703 8.2985 8.2985 8.9771 8.9771 9.4681 9.4681 10.3396 10.3396 10.4141 10.4141 11.0643 11.0643 11.5435 11.5435 11.7911 11.7911 12.0686 12.0686 12.2144 12.2144 12.6348 12.6348 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 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.0758 ( 5822 PWs) bands (ev): -1.8413 -1.8413 -1.8412 -1.8412 -1.7889 -1.7889 -1.7873 -1.7873 0.1839 0.1839 0.2035 0.2035 0.2386 0.2386 0.2448 0.2448 0.3789 0.3789 0.4042 0.4042 0.4696 0.4696 0.5031 0.5031 2.4187 2.4187 2.5105 2.5105 6.3974 6.3974 6.6499 6.6499 7.2612 7.2612 7.4830 7.4830 8.2773 8.2773 8.2914 8.2914 9.1081 9.1081 9.3512 9.3512 10.3598 10.3598 10.3964 10.3964 11.1309 11.1309 11.3239 11.3239 12.0657 12.0657 12.1083 12.1083 12.1793 12.1793 12.4597 12.4597 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 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3464-0.0000 ( 5840 PWs) bands (ev): -1.8432 -1.8432 -1.8430 -1.8430 -1.7797 -1.7797 -1.7752 -1.7752 0.2048 0.2048 0.2204 0.2204 0.2730 0.2730 0.3216 0.3216 0.4922 0.4922 0.5273 0.5273 0.6155 0.6155 0.6683 0.6683 3.2319 3.2319 3.3605 3.3605 6.3930 6.3930 7.0585 7.0585 7.4557 7.4557 7.5729 7.5729 8.2881 8.2881 8.3225 8.3225 8.8803 8.8803 9.5435 9.5435 9.6299 9.6299 9.7874 9.7874 10.4601 10.4601 10.6483 10.6483 12.3964 12.3964 12.4621 12.4621 12.7684 12.7684 12.8382 12.8382 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0130 0.0130 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3464 0.0758 ( 5832 PWs) bands (ev): -1.8431 -1.8431 -1.8430 -1.8430 -1.7786 -1.7786 -1.7763 -1.7763 0.2098 0.2098 0.2176 0.2176 0.2812 0.2812 0.3047 0.3047 0.5052 0.5052 0.5217 0.5217 0.6280 0.6280 0.6546 0.6546 3.2625 3.2625 3.3267 3.3267 6.5246 6.5246 6.8384 6.8384 7.5188 7.5188 7.5625 7.5625 8.2966 8.2966 8.3138 8.3138 9.0613 9.0613 9.3775 9.3775 9.6909 9.6909 9.7530 9.7530 10.5032 10.5032 10.5983 10.5983 12.4556 12.4556 12.4994 12.4994 12.6560 12.6560 12.7149 12.7149 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9982 0.9982 0.3422 0.3422 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.0000 ( 5860 PWs) bands (ev): -1.8513 -1.8513 -1.8512 -1.8512 -1.7819 -1.7819 -1.7788 -1.7788 0.1656 0.1656 0.1739 0.1739 0.3172 0.3172 0.3365 0.3365 0.5902 0.5902 0.6093 0.6093 0.7895 0.7895 0.8076 0.8076 4.4107 4.4107 4.5978 4.5978 6.3168 6.3168 6.6589 6.6589 7.8368 7.8368 7.8591 7.8591 8.2279 8.2279 8.2876 8.2876 8.8228 8.8228 8.9802 8.9802 9.1495 9.1495 9.3770 9.3770 9.6294 9.6294 9.7724 9.7724 12.8040 12.8040 13.0646 13.0646 13.2536 13.2536 13.5817 13.7668 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 1.0000 1.0000 1.0000 1.0000 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 = 0.0000 0.4619 0.0758 ( 5835 PWs) bands (ev): -1.8513 -1.8513 -1.8512 -1.8512 -1.7811 -1.7811 -1.7795 -1.7795 0.1678 0.1678 0.1720 0.1720 0.3217 0.3217 0.3314 0.3314 0.5950 0.5950 0.6045 0.6045 0.7943 0.7943 0.8033 0.8033 4.4532 4.4532 4.5462 4.5462 6.4034 6.4034 6.5734 6.5734 7.8466 7.8466 7.8583 7.8583 8.2426 8.2426 8.2724 8.2724 8.8441 8.8441 8.9129 8.9129 9.2381 9.2381 9.3415 9.3415 9.6581 9.6581 9.7328 9.7328 12.9094 12.9094 13.0833 13.0833 13.1665 13.1665 13.3002 13.3003 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 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.5774 0.0000 ( 5860 PWs) bands (ev): -1.8557 -1.8557 -1.8556 -1.8556 -1.7844 -1.7844 -1.7835 -1.7835 0.1504 0.1504 0.1505 0.1505 0.3247 0.3247 0.3482 0.3482 0.6241 0.6241 0.6438 0.6438 0.8324 0.8324 0.8747 0.8747 5.4415 5.4415 5.5938 5.5938 6.0286 6.0286 6.3089 6.3089 7.6929 7.6929 7.8672 7.8672 7.9911 7.9911 8.1883 8.1883 8.2637 8.2637 8.4682 8.4682 9.0629 9.0629 9.1746 9.1746 9.7212 9.7212 9.7790 9.7790 12.9503 12.9503 13.2766 13.2766 13.6244 13.6244 13.8963 13.8964 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 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.5774 0.0758 ( 5854 PWs) bands (ev): -1.8557 -1.8557 -1.8556 -1.8556 -1.7841 -1.7841 -1.7837 -1.7837 0.1505 0.1505 0.1505 0.1505 0.3304 0.3304 0.3423 0.3423 0.6282 0.6282 0.6379 0.6379 0.8442 0.8442 0.8651 0.8651 5.4797 5.4797 5.5560 5.5560 6.0815 6.0815 6.2168 6.2168 7.8607 7.8607 7.8931 7.8931 7.9861 7.9861 8.1865 8.1865 8.2487 8.2487 8.2980 8.2980 9.1040 9.1040 9.1555 9.1555 9.7361 9.7361 9.7648 9.7648 13.0936 13.0936 13.3901 13.3901 13.4567 13.4567 13.6067 13.6067 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 1.0000 1.0000 1.0000 1.0000 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 = 0.1000 0.1732-0.0000 ( 5825 PWs) bands (ev): -1.8442 -1.8442 -1.8362 -1.8362 -1.7972 -1.7972 -1.7925 -1.7925 0.1252 0.1252 0.1551 0.1551 0.2249 0.2249 0.2771 0.2771 0.3380 0.3380 0.3566 0.3566 0.4475 0.4475 0.5072 0.5072 2.1998 2.1998 2.4295 2.4295 6.1616 6.1616 6.7849 6.7849 7.0841 7.0841 7.6839 7.6839 8.1725 8.1725 8.2321 8.2321 9.2174 9.2174 9.3055 9.3055 10.6119 10.6119 10.6998 10.6998 11.0520 11.0520 11.4443 11.4443 11.7678 11.7678 12.0394 12.0394 12.1346 12.1346 12.5239 12.5240 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1612 0.1612 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.1732 0.0758 ( 5829 PWs) bands (ev): -1.8442 -1.8442 -1.8362 -1.8362 -1.7971 -1.7971 -1.7925 -1.7925 0.1323 0.1323 0.1481 0.1481 0.2332 0.2332 0.2714 0.2714 0.3400 0.3400 0.3546 0.3546 0.4568 0.4568 0.4918 0.4918 2.2577 2.2577 2.3723 2.3723 6.2679 6.2679 6.5386 6.5386 7.3227 7.3227 7.5805 7.5805 8.1941 8.1941 8.2231 8.2231 9.2332 9.2332 9.2769 9.2769 10.6314 10.6314 10.6756 10.6756 11.1344 11.1344 11.3250 11.3250 11.8128 11.8128 11.9135 11.9135 12.3951 12.3951 12.5708 12.5708 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0437 0.0437 0.0018 0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.2887-0.0000 ( 5819 PWs) bands (ev): -1.8376 -1.8376 -1.8258 -1.8258 -1.7856 -1.7856 -1.7803 -1.7803 0.1833 0.1833 0.2251 0.2251 0.3081 0.3081 0.3477 0.3477 0.4067 0.4067 0.4506 0.4506 0.5399 0.5399 0.6206 0.6206 2.9116 2.9116 2.9944 2.9944 6.6084 6.6084 7.0464 7.0464 7.2287 7.2287 7.4210 7.4210 8.0506 8.0506 8.2431 8.2431 9.2210 9.2210 9.5600 9.5600 9.9402 9.9402 10.1785 10.1785 10.8171 10.8171 11.0972 11.0972 11.5880 11.5880 12.0796 12.0796 12.3298 12.3298 13.0789 13.0789 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 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 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.2887 0.0758 ( 5822 PWs) bands (ev): -1.8376 -1.8376 -1.8258 -1.8258 -1.7852 -1.7852 -1.7807 -1.7807 0.1882 0.1882 0.2197 0.2197 0.3133 0.3133 0.3302 0.3302 0.4229 0.4229 0.4478 0.4478 0.5541 0.5541 0.6053 0.6053 2.9321 2.9321 2.9738 2.9738 6.6886 6.6886 6.8875 6.8875 7.3172 7.3172 7.3954 7.3954 8.1040 8.1040 8.1990 8.1990 9.3050 9.3050 9.4718 9.4718 9.9970 9.9970 10.1119 10.1119 10.8898 10.8898 11.0414 11.0414 11.6458 11.6458 11.8967 11.8967 12.5370 12.5370 12.8803 12.8803 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 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 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.4041-0.0000 ( 5827 PWs) bands (ev): -1.8385 -1.8385 -1.8286 -1.8286 -1.7811 -1.7811 -1.7778 -1.7778 0.1803 0.1803 0.2031 0.2031 0.3205 0.3205 0.3416 0.3416 0.5229 0.5229 0.5442 0.5442 0.7410 0.7410 0.7705 0.7705 3.9296 3.9296 4.0538 4.0538 6.4846 6.4846 6.9468 6.9468 7.7419 7.7419 7.7644 7.7644 7.9672 7.9672 8.1788 8.1788 9.0649 9.0649 9.4026 9.4026 9.5035 9.5035 9.8434 9.8434 9.9389 9.9389 10.2385 10.2385 12.0579 12.0579 12.2030 12.2030 12.7609 12.7609 12.9233 12.9233 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 1.0000 1.0000 1.0000 1.0000 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 = 0.1000 0.4041 0.0758 ( 5831 PWs) bands (ev): -1.8385 -1.8385 -1.8286 -1.8286 -1.7803 -1.7803 -1.7787 -1.7787 0.1813 0.1813 0.2025 0.2025 0.3239 0.3239 0.3365 0.3365 0.5248 0.5248 0.5436 0.5436 0.7456 0.7456 0.7659 0.7659 3.9587 3.9587 4.0209 4.0209 6.5864 6.5864 6.8129 6.8129 7.7565 7.7565 7.7661 7.7661 8.0232 8.0232 8.1276 8.1276 9.1464 9.1464 9.2994 9.2994 9.6099 9.6099 9.7749 9.7749 10.0021 10.0021 10.1551 10.1551 12.0632 12.0632 12.2022 12.2022 12.8037 12.8037 13.0813 13.0813 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 1.0000 1.0000 1.0000 1.0000 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 = 0.1000 0.5196-0.0000 ( 5853 PWs) bands (ev): -1.8428 -1.8428 -1.8347 -1.8347 -1.7833 -1.7833 -1.7805 -1.7805 0.1648 0.1648 0.1715 0.1715 0.3331 0.3331 0.3461 0.3461 0.5793 0.5793 0.6011 0.6011 0.8491 0.8491 0.8684 0.8684 5.1703 5.1703 5.2898 5.2898 6.4283 6.4283 6.4533 6.4533 7.8533 7.8533 7.8997 7.8997 7.9903 7.9903 8.0570 8.0570 8.3537 8.3537 8.7229 8.7229 9.2418 9.2418 9.4542 9.4542 9.7226 9.7226 9.9113 9.9113 12.2021 12.2021 12.7922 12.7922 13.0317 13.0317 13.2960 13.2960 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 1.0000 1.0000 1.0000 1.0000 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 = 0.1000 0.5196 0.0758 ( 5847 PWs) bands (ev): -1.8428 -1.8428 -1.8347 -1.8347 -1.7831 -1.7831 -1.7807 -1.7807 0.1651 0.1651 0.1712 0.1712 0.3363 0.3363 0.3429 0.3429 0.5797 0.5797 0.6003 0.6003 0.8527 0.8527 0.8652 0.8652 5.1993 5.1993 5.2593 5.2593 6.4305 6.4305 6.4432 6.4432 7.8907 7.8907 7.9108 7.9108 7.9859 7.9859 8.0440 8.0440 8.4176 8.4176 8.5981 8.5981 9.3076 9.3076 9.4138 9.4138 9.7708 9.7708 9.8683 9.8683 12.3267 12.3267 12.6177 12.6177 13.1091 13.1091 13.1719 13.1719 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 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.3464-0.0000 ( 5829 PWs) bands (ev): -1.8237 -1.8237 -1.8057 -1.8057 -1.7863 -1.7863 -1.7818 -1.7818 0.1824 0.1824 0.2147 0.2147 0.3517 0.3517 0.3730 0.3730 0.4610 0.4610 0.4743 0.4743 0.7176 0.7176 0.7656 0.7656 3.8100 3.8100 3.8202 3.8202 6.7646 6.7646 7.1382 7.1382 7.3698 7.3698 7.7027 7.7027 7.8488 7.8488 8.1100 8.1100 9.3145 9.3145 9.3812 9.3812 9.6693 9.6693 10.0979 10.0979 10.7330 10.7330 10.9175 10.9175 10.9337 10.9337 11.8040 11.8040 12.0716 12.0716 12.7226 12.7226 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 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 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464 0.0758 ( 5822 PWs) bands (ev): -1.8237 -1.8237 -1.8057 -1.8057 -1.7860 -1.7860 -1.7820 -1.7820 0.1834 0.1834 0.2137 0.2137 0.3563 0.3563 0.3669 0.3669 0.4620 0.4620 0.4737 0.4737 0.7277 0.7277 0.7565 0.7565 3.8102 3.8102 3.8200 3.8200 6.8219 6.8219 6.9804 6.9804 7.5473 7.5473 7.6832 7.6832 7.8726 7.8726 8.0039 8.0039 9.3234 9.3234 9.3582 9.3582 9.8311 9.8311 10.0992 10.0992 10.4924 10.4924 10.6991 10.6991 11.2662 11.2662 11.7037 11.7037 12.3417 12.3417 12.9205 12.9205 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9992 0.9992 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4619-0.0000 ( 5840 PWs) bands (ev): -1.8148 -1.8148 -1.8065 -1.8065 -1.7835 -1.7835 -1.7740 -1.7740 0.1984 0.1984 0.2099 0.2099 0.3502 0.3502 0.3606 0.3606 0.4893 0.4893 0.5105 0.5105 0.8589 0.8589 0.8763 0.8763 4.9109 4.9109 4.9750 4.9750 6.7793 6.7793 6.8778 6.8778 7.5360 7.5360 7.8806 7.8806 7.9541 7.9541 7.9853 7.9853 9.0033 9.0033 9.1327 9.1327 9.4411 9.4411 9.6334 9.6334 10.2053 10.2053 10.4658 10.4658 11.2717 11.2717 11.8263 11.8263 11.8614 11.8614 13.0873 13.0873 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4619 0.0758 ( 5850 PWs) bands (ev): -1.8148 -1.8148 -1.8065 -1.8065 -1.7834 -1.7834 -1.7741 -1.7741 0.1984 0.1984 0.2099 0.2099 0.3527 0.3527 0.3579 0.3579 0.4893 0.4893 0.5105 0.5105 0.8624 0.8624 0.8730 0.8730 4.9259 4.9259 4.9590 4.9590 6.7992 6.7992 6.8476 6.8476 7.6291 7.6291 7.8150 7.8150 7.9368 7.9368 7.9638 7.9638 9.0168 9.0168 9.1151 9.1151 9.5132 9.5132 9.6362 9.6362 10.1795 10.1795 10.3675 10.3675 11.4707 11.4707 11.7207 11.7207 12.0261 12.0261 12.5364 12.5364 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 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.5774-0.0000 ( 5857 PWs) bands (ev): -1.8137 -1.8137 -1.8097 -1.8097 -1.7826 -1.7826 -1.7680 -1.7680 0.2043 0.2043 0.2097 0.2097 0.3493 0.3493 0.3565 0.3565 0.4956 0.4956 0.5238 0.5238 0.9105 0.9105 0.9151 0.9151 5.7123 5.7123 5.7592 5.7592 6.5406 6.5406 6.7734 6.7734 7.5565 7.5565 7.6798 7.6798 7.9973 7.9973 8.0298 8.0298 8.4381 8.4381 8.8485 8.8485 9.4662 9.4662 9.6630 9.6630 9.8617 9.8617 10.3071 10.3071 11.1474 11.1474 12.1904 12.1904 12.3443 12.3443 12.9884 12.9884 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 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.5774 0.0758 ( 5851 PWs) bands (ev): -1.8137 -1.8137 -1.8097 -1.8097 -1.7826 -1.7826 -1.7680 -1.7680 0.2052 0.2052 0.2087 0.2087 0.3496 0.3496 0.3563 0.3563 0.4956 0.4956 0.5238 0.5238 0.9107 0.9107 0.9150 0.9150 5.7228 5.7228 5.7477 5.7477 6.5897 6.5897 6.7046 6.7046 7.6006 7.6006 7.6727 7.6727 7.9941 7.9941 8.0165 8.0165 8.5231 8.5231 8.7345 8.7345 9.4657 9.4657 9.5731 9.5731 10.0267 10.0267 10.2588 10.2588 11.3598 11.3598 11.8638 11.8638 12.3798 12.3798 12.6038 12.6038 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 1.0000 1.0000 1.0000 1.0000 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 = 0.3000 0.5196-0.0000 ( 5855 PWs) bands (ev): -1.8036 -1.8036 -1.7985 -1.7985 -1.7808 -1.7808 -1.7541 -1.7541 0.2380 0.2380 0.2554 0.2554 0.3608 0.3608 0.3777 0.3777 0.4190 0.4190 0.4541 0.4541 0.9301 0.9301 0.9406 0.9406 5.7244 5.7244 5.8470 5.8470 6.9228 6.9228 7.0466 7.0466 7.3063 7.3063 7.5424 7.5424 8.0044 8.0044 8.1040 8.1040 8.7573 8.7573 9.1202 9.1202 9.4911 9.4911 9.6575 9.6575 10.0799 10.0799 10.3813 10.3813 10.6281 10.6281 11.7834 11.7834 12.0779 12.0779 12.5589 12.5589 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0550 0.0550 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.5196 0.0758 ( 5876 PWs) bands (ev): -1.8036 -1.8036 -1.7985 -1.7985 -1.7809 -1.7809 -1.7542 -1.7542 0.2380 0.2380 0.2553 0.2553 0.3612 0.3612 0.3772 0.3772 0.4189 0.4189 0.4541 0.4541 0.9327 0.9327 0.9380 0.9380 5.7521 5.7521 5.8138 5.8138 6.9460 6.9460 7.0108 7.0108 7.3758 7.3758 7.4984 7.4984 8.0192 8.0192 8.0708 8.0708 8.8168 8.8168 9.0767 9.0767 9.4604 9.4604 9.6127 9.6127 10.0415 10.0415 10.3604 10.3604 11.0323 11.0323 11.6824 11.6824 11.8605 11.8605 12.1613 12.1613 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 1.0000 1.0000 1.0000 1.0000 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 the Fermi energy is 10.5894 ev ! total energy = -297.30565746 Ry Harris-Foulkes estimate = -297.30565746 Ry estimated scf accuracy < 2.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -48.75400048 Ry hartree contribution = 63.49651339 Ry xc contribution = -99.76077000 Ry ewald contribution = -212.28730257 Ry smearing contrib. (-TS) = -0.00009779 Ry convergence has been achieved in 13 iterations Writing output data file Zr2TlC.save init_run : 2.53s CPU 2.73s WALL ( 1 calls) electrons : 63.54s CPU 65.46s WALL ( 1 calls) Called by init_run: wfcinit : 2.14s CPU 2.27s WALL ( 1 calls) potinit : 0.04s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 55.61s CPU 57.24s WALL ( 13 calls) sum_band : 7.04s CPU 7.13s WALL ( 13 calls) v_of_rho : 0.06s CPU 0.07s WALL ( 14 calls) v_h : 0.00s CPU 0.01s WALL ( 14 calls) v_xc : 0.06s CPU 0.07s WALL ( 14 calls) newd : 0.76s CPU 0.79s WALL ( 14 calls) mix_rho : 0.04s CPU 0.05s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.16s CPU 0.20s WALL ( 756 calls) cegterg : 53.52s CPU 54.16s WALL ( 364 calls) Called by sum_band: sum_band:bec : 0.88s CPU 0.89s WALL ( 364 calls) addusdens : 0.56s CPU 0.57s WALL ( 13 calls) Called by *egterg: h_psi : 31.04s CPU 31.45s WALL ( 1913 calls) s_psi : 2.16s CPU 2.13s WALL ( 1913 calls) g_psi : 0.06s CPU 0.09s WALL ( 1521 calls) cdiaghg : 15.52s CPU 15.76s WALL ( 1885 calls) cegterg:over : 2.22s CPU 2.19s WALL ( 1521 calls) cegterg:upda : 2.18s CPU 2.19s WALL ( 1521 calls) cegterg:last : 0.51s CPU 0.56s WALL ( 368 calls) cdiaghg:chol : 0.89s CPU 0.92s WALL ( 1885 calls) cdiaghg:inve : 0.62s CPU 0.60s WALL ( 1885 calls) cdiaghg:para : 1.03s CPU 1.03s WALL ( 3770 calls) Called by h_psi: h_psi:vloc : 26.44s CPU 26.71s WALL ( 1913 calls) h_psi:vnl : 4.50s CPU 4.61s WALL ( 1913 calls) add_vuspsi : 2.18s CPU 2.23s WALL ( 1913 calls) General routines calbec : 3.04s CPU 3.09s WALL ( 2277 calls) fft : 0.13s CPU 0.14s WALL ( 418 calls) ffts : 0.04s CPU 0.02s WALL ( 108 calls) fftw : 28.52s CPU 28.86s WALL ( 310692 calls) interpolate : 0.06s CPU 0.06s WALL ( 108 calls) Parallel routines fft_scatter : 9.75s CPU 9.89s WALL ( 311218 calls) PWSCF : 1m 9.23s CPU 1m13.54s WALL This run was terminated on: 17:30: 5 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=