Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 14:32:23 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 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 77 47 13 3189 1511 225 Max 78 48 14 3193 1536 228 Sum 5551 3403 955 229761 109891 16231 bravais-lattice index = 14 lattice parameter (alat) = 15.6879 a.u. unit-cell volume = 2300.8856 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 3 number of electrons = 78.00 number of Kohn-Sham states= 94 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)= 15.687938 celldm(2)= 1.000000 celldm(3)= 0.688124 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 0.688124 ) 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 1.453226 ) 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 Sb read from file: /users/gautes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 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) Sb 5.00 121.76000 Sb( 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 ) ( 0.3440621 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 1 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 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3440621 ) 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 ) ( 0.3440621 ) 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 ) ( 0.3440621 ) 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 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(11) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3440621 ) isym = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3440621 ) 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 ) ( 0.3440621 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(16) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3440621 ) 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 ) ( 0.3440621 ) 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 ) ( 0.3440621 ) 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 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3440621 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3440621 ) 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= 9 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.3633066), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.7266131), wk = 0.0277778 k( 4) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.1666667 k( 5) = ( 0.0000000 0.3849002 0.3633066), wk = 0.3333333 k( 6) = ( 0.0000000 0.3849002 -0.7266131), wk = 0.1666667 k( 7) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0555556 k( 8) = ( 0.3333333 0.5773503 0.3633066), wk = 0.1111111 k( 9) = ( 0.3333333 0.5773503 -0.7266131), wk = 0.0555556 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0277778 k( 4) = ( 0.0000000 0.3333333 0.0000000), wk = 0.1666667 k( 5) = ( 0.0000000 0.3333333 0.2500000), wk = 0.3333333 k( 6) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.1666667 k( 7) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0555556 k( 8) = ( 0.3333333 0.3333333 0.2500000), wk = 0.1111111 k( 9) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0555556 Dense grid: 229761 G-vectors FFT dimensions: ( 96, 96, 64) Smooth grid: 109891 G-vectors FFT dimensions: ( 72, 72, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.57 Mb ( 396, 94) NL pseudopotentials 1.18 Mb ( 198, 392) Each V/rho on FFT grid 0.14 Mb ( 9216) Each G-vector array 0.02 Mb ( 3193) G-vector shells 0.01 Mb ( 1485) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.27 Mb ( 396, 376) Each subspace H/S matrix 0.06 Mb ( 62, 62) Each matrix 1.12 Mb ( 392, 2, 94) Arrays for rho mixing 1.12 Mb ( 9216, 8) Initial potential from superposition of free atoms starting charge 77.97477, renormalised to 78.00000 Starting wfc are 244 randomized atomic wfcs total cpu time spent up to now is 5.6 secs per-process dynamical memory: 63.4 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.1 total cpu time spent up to now is 9.7 secs total energy = -241.93474038 Ry Harris-Foulkes estimate = -242.73514574 Ry estimated scf accuracy < 1.05596677 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.35E-03, avg # of iterations = 6.3 total cpu time spent up to now is 16.5 secs total energy = -241.65495147 Ry Harris-Foulkes estimate = -243.72813769 Ry estimated scf accuracy < 6.64842870 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.35E-03, avg # of iterations = 4.9 total cpu time spent up to now is 22.3 secs total energy = -242.54195534 Ry Harris-Foulkes estimate = -242.57304867 Ry estimated scf accuracy < 0.05763032 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.39E-05, avg # of iterations = 6.6 total cpu time spent up to now is 29.7 secs total energy = -242.55422075 Ry Harris-Foulkes estimate = -242.61756548 Ry estimated scf accuracy < 0.28972902 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.39E-05, avg # of iterations = 5.0 total cpu time spent up to now is 34.8 secs total energy = -242.58079445 Ry Harris-Foulkes estimate = -242.58385001 Ry estimated scf accuracy < 0.00982656 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.26E-05, avg # of iterations = 7.7 total cpu time spent up to now is 41.7 secs total energy = -242.58389228 Ry Harris-Foulkes estimate = -242.58411820 Ry estimated scf accuracy < 0.00108360 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.39E-06, avg # of iterations = 10.0 total cpu time spent up to now is 48.7 secs total energy = -242.58399998 Ry Harris-Foulkes estimate = -242.58413273 Ry estimated scf accuracy < 0.00051127 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.55E-07, avg # of iterations = 4.4 total cpu time spent up to now is 52.8 secs total energy = -242.58407558 Ry Harris-Foulkes estimate = -242.58408009 Ry estimated scf accuracy < 0.00001186 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.52E-08, avg # of iterations = 9.0 total cpu time spent up to now is 60.9 secs total energy = -242.58409088 Ry Harris-Foulkes estimate = -242.58410891 Ry estimated scf accuracy < 0.00004740 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.52E-08, avg # of iterations = 5.6 total cpu time spent up to now is 67.7 secs total energy = -242.58410093 Ry Harris-Foulkes estimate = -242.58410476 Ry estimated scf accuracy < 0.00001714 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.52E-08, avg # of iterations = 2.2 total cpu time spent up to now is 71.1 secs total energy = -242.58410081 Ry Harris-Foulkes estimate = -242.58410185 Ry estimated scf accuracy < 0.00000432 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.54E-09, avg # of iterations = 4.7 total cpu time spent up to now is 76.4 secs total energy = -242.58410252 Ry Harris-Foulkes estimate = -242.58410266 Ry estimated scf accuracy < 0.00000103 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.32E-09, avg # of iterations = 2.9 total cpu time spent up to now is 80.3 secs total energy = -242.58410237 Ry Harris-Foulkes estimate = -242.58410265 Ry estimated scf accuracy < 0.00000065 Ry iteration # 14 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.30E-10, avg # of iterations = 4.9 total cpu time spent up to now is 85.6 secs total energy = -242.58410264 Ry Harris-Foulkes estimate = -242.58410271 Ry estimated scf accuracy < 0.00000034 Ry iteration # 15 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.36E-10, avg # of iterations = 1.2 total cpu time spent up to now is 88.8 secs total energy = -242.58410262 Ry Harris-Foulkes estimate = -242.58410266 Ry estimated scf accuracy < 0.00000017 Ry iteration # 16 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.13E-10, avg # of iterations = 4.0 total cpu time spent up to now is 93.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 13747 PWs) bands (ev): -1.5695 -1.5695 -0.2436 -0.2436 -0.2430 -0.2430 0.4973 0.4973 0.5090 0.5090 0.8576 0.8576 1.0228 1.0228 2.3209 2.3209 4.6353 4.6353 4.9575 4.9575 5.4651 5.4651 5.6289 5.6289 5.8059 5.8059 5.9741 5.9741 5.9924 5.9924 6.1422 6.1422 6.4471 6.4471 6.5768 6.5768 6.6866 6.6866 6.9735 6.9735 7.1669 7.1669 7.4829 7.4829 7.5974 7.5974 7.6071 7.6071 8.1714 8.1714 8.4496 8.4496 8.4610 8.4610 8.5727 8.5727 8.8785 8.8785 8.8900 8.8900 8.9761 8.9761 8.9835 8.9835 9.0465 9.0465 9.0614 9.0614 9.3602 9.3602 9.3659 9.3659 9.4052 9.4052 10.1814 10.1814 11.1590 11.1590 11.2515 11.2515 11.6219 11.6219 11.7059 11.7059 11.7552 11.7552 11.7575 11.7575 11.9129 11.9355 11.9355 11.9374 11.9450 11.9451 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000 0.0000 0.3633 ( 13782 PWs) bands (ev): -1.2819 -1.2819 -0.0698 -0.0698 -0.0694 -0.0694 0.4080 0.4080 0.4982 0.4982 0.5081 0.5081 1.1705 1.1705 2.0731 2.0731 4.8703 4.8703 4.9315 4.9315 4.9584 4.9584 5.2961 5.2961 5.6583 5.6583 5.8268 5.8268 6.2334 6.2334 6.4593 6.4593 6.5615 6.5615 6.6093 6.6093 6.8255 6.8255 7.0535 7.0535 7.1952 7.1952 7.2831 7.2831 7.4794 7.4794 7.4956 7.4956 8.1474 8.1474 8.3413 8.3413 8.4926 8.4926 8.8708 8.8708 8.8874 8.8874 9.0878 9.0878 9.0986 9.0986 9.2428 9.2428 9.2515 9.2515 9.4370 9.4370 9.4381 9.4381 9.5482 9.5482 9.5672 9.5672 9.7700 9.7700 11.0972 11.0972 11.1951 11.1952 11.2600 11.2600 11.5706 11.5706 11.6440 11.6441 11.7294 11.7294 11.7451 11.7452 11.8520 11.8520 11.8561 11.8561 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000 0.0000-0.7266 ( 13704 PWs) bands (ev): -0.5131 -0.5131 -0.5131 -0.5131 0.2999 0.2999 0.2999 0.2999 0.3043 0.3043 0.3043 0.3043 1.5740 1.5740 1.5740 1.5740 4.9401 4.9401 4.9401 4.9401 5.0088 5.0088 5.0088 5.0088 5.8021 5.8021 5.8021 5.8021 6.2618 6.2618 6.2618 6.2618 6.5161 6.5161 6.5161 6.5161 6.5287 6.5287 6.5287 6.5287 7.5772 7.5772 7.5772 7.5772 7.6097 7.6097 7.6097 7.6097 7.8828 7.8828 7.8828 7.8828 9.0002 9.0002 9.0002 9.0002 9.0321 9.0321 9.0321 9.0321 9.4522 9.4522 9.4522 9.4522 9.4525 9.4525 9.4525 9.4525 9.6019 9.6019 9.6019 9.6019 10.1283 10.1283 10.1283 10.1283 11.1282 11.1282 11.1282 11.1282 11.4217 11.4218 11.4218 11.4218 11.4683 11.4683 11.4683 11.4683 11.7965 11.7965 11.7965 11.7966 11.8088 11.8089 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 13742 PWs) bands (ev): -1.2773 -1.2773 -0.5867 -0.5867 -0.3265 -0.3265 0.2548 0.2548 0.5770 0.5770 0.8850 0.8850 1.1733 1.1733 2.3174 2.3174 4.7587 4.7587 5.0664 5.0664 5.5201 5.5201 5.6369 5.6369 5.7936 5.7936 5.9683 5.9683 6.0919 6.0919 6.3637 6.3637 6.4217 6.4217 6.4604 6.4604 6.7771 6.7771 7.0004 7.0004 7.1841 7.1841 7.6227 7.6227 7.6861 7.6861 7.8418 7.8418 7.9687 7.9687 8.2647 8.2647 8.4304 8.4304 8.5689 8.5689 8.6570 8.6570 8.7606 8.7606 8.7713 8.7713 8.8934 8.8934 9.1346 9.1346 9.1965 9.1965 9.2094 9.2094 9.3212 9.3212 9.5788 9.5788 10.5453 10.5453 10.8951 10.8951 10.9948 10.9948 11.1035 11.1035 11.2826 11.2826 11.3144 11.3144 11.4079 11.4079 11.7952 11.7952 11.9451 11.9453 11.9791 11.9792 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000 0.3849 0.3633 ( 13723 PWs) bands (ev): -1.0050 -1.0050 -0.3705 -0.3705 -0.1558 -0.1558 0.3319 0.3319 0.4625 0.4625 0.5867 0.5867 1.2000 1.2000 1.9977 1.9977 4.8117 4.8117 4.8761 4.8761 5.0995 5.0995 5.3359 5.3359 6.0080 6.0080 6.0752 6.0752 6.2703 6.2703 6.4007 6.4007 6.5559 6.5559 6.7914 6.7914 6.8620 6.8620 6.9386 6.9386 7.2442 7.2442 7.3213 7.3213 7.5905 7.5905 7.6383 7.6383 7.8161 7.8161 7.9511 7.9511 8.5073 8.5073 8.7246 8.7246 8.7612 8.7612 8.9518 8.9518 9.1791 9.1791 9.1830 9.1830 9.3177 9.3177 9.4202 9.4202 9.6063 9.6063 9.6989 9.6989 9.8834 9.8834 10.2001 10.2001 10.6450 10.6450 10.6756 10.6756 10.7936 10.7936 10.9620 10.9620 11.3956 11.3956 11.5194 11.5195 11.6374 11.6375 11.6930 11.6930 11.8024 11.8031 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9993 0.9993 0.9932 0.9932 0.0244 0.0244 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 0.3849-0.7266 ( 13754 PWs) bands (ev): -0.2991 -0.2991 -0.2987 -0.2987 0.1272 0.1272 0.1300 0.1300 0.2423 0.2423 0.2447 0.2447 1.4604 1.4604 1.4605 1.4605 4.7718 4.7718 4.7814 4.7814 5.3490 5.3490 5.3636 5.3636 5.7889 5.7889 5.8050 5.8050 6.3302 6.3302 6.3316 6.3316 6.5441 6.5441 6.6094 6.6094 6.8584 6.8584 6.8837 6.8837 7.3214 7.3214 7.3390 7.3390 7.5733 7.5733 7.5788 7.5788 7.7503 7.7503 7.7515 7.7515 9.0098 9.0098 9.0251 9.0251 9.1091 9.1091 9.1239 9.1239 9.3067 9.3067 9.3076 9.3076 9.4953 9.4953 9.4955 9.4955 9.7092 9.7092 9.7180 9.7180 10.1389 10.1389 10.1463 10.1463 10.7547 10.7547 10.7925 10.7925 11.0073 11.0073 11.0532 11.0532 11.4534 11.4534 11.4563 11.4563 11.4969 11.4969 11.5115 11.5115 11.8033 11.8034 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3031 0.3031 0.0263 0.0263 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 = 0.3333 0.5774-0.0000 ( 13698 PWs) bands (ev): -0.8461 -0.8461 -0.8424 -0.8424 -0.6177 -0.6177 0.1473 0.1473 0.7878 0.7878 0.7909 0.7909 1.2205 1.2205 2.3156 2.3156 5.2027 5.2027 5.2124 5.2124 5.2780 5.2780 5.3113 5.3113 5.6160 5.6160 5.9792 5.9792 6.0423 6.0423 6.1973 6.1973 6.5735 6.5735 7.0126 7.0126 7.0138 7.0138 7.1068 7.1068 7.3204 7.3204 7.3817 7.3817 7.5780 7.5780 7.9117 7.9117 7.9384 7.9384 8.2754 8.2754 8.2794 8.2794 8.3255 8.3255 8.4707 8.4707 8.6929 8.6929 8.7177 8.7177 8.9343 8.9343 8.9458 8.9458 9.2423 9.2423 9.2672 9.2672 10.0243 10.0243 10.0545 10.0545 10.2259 10.2259 10.2968 10.2968 10.7372 10.7372 10.8284 10.8284 11.2653 11.2653 11.3012 11.3012 11.5722 11.5722 11.7596 11.7596 11.8751 11.8751 12.1090 12.1101 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6122 0.6122 0.0019 0.0019 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 = 0.3333 0.5774 0.3633 ( 13734 PWs) bands (ev): -0.6001 -0.6001 -0.5968 -0.5968 -0.4147 -0.4147 0.2016 0.2016 0.5980 0.5980 0.6002 0.6002 1.2137 1.2137 1.9566 1.9566 4.8444 4.8444 4.8809 4.8809 5.3387 5.3387 5.3771 5.3771 5.5074 5.5074 6.0923 6.0923 6.4318 6.4318 6.5603 6.5603 6.6842 6.6842 6.8691 6.8691 6.9397 6.9397 7.0942 7.0942 7.2144 7.2144 7.3502 7.3502 7.5055 7.5055 7.7290 7.7290 7.8014 7.8014 7.8031 7.8031 8.5391 8.5391 8.5413 8.5413 8.7747 8.7747 8.7841 8.7841 8.9235 8.9235 9.0173 9.0173 9.3626 9.3626 9.7190 9.7190 9.7567 9.7567 9.8869 9.8869 9.8907 9.8907 10.3618 10.3618 10.4278 10.4278 10.7520 10.7520 10.7548 10.7548 10.8539 10.8539 11.0306 11.0306 11.1785 11.1785 11.6155 11.6155 11.6345 11.6345 11.7024 11.7024 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3467 0.3467 0.3012 0.3012 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.7266 ( 13758 PWs) bands (ev): 0.0139 0.0139 0.0139 0.0139 0.0159 0.0159 0.0159 0.0159 0.0265 0.0265 0.0265 0.0265 1.4110 1.4110 1.4110 1.4110 5.0306 5.0306 5.0306 5.0306 5.0892 5.0892 5.0892 5.0892 5.7270 5.7270 5.7270 5.7270 6.6555 6.6555 6.6555 6.6555 6.6935 6.6935 6.6935 6.6935 6.9206 6.9206 6.9206 6.9206 7.3324 7.3324 7.3324 7.3324 7.3693 7.3693 7.3693 7.3693 7.7108 7.7108 7.7108 7.7108 9.0442 9.0442 9.0442 9.0442 9.0466 9.0466 9.0466 9.0466 9.4069 9.4069 9.4069 9.4069 9.6012 9.6012 9.6012 9.6012 9.6079 9.6079 9.6079 9.6079 9.8047 9.8047 9.8047 9.8047 11.0461 11.0461 11.0461 11.0461 11.2466 11.2466 11.2466 11.2466 11.2477 11.2477 11.2477 11.2478 11.3933 11.3933 11.3933 11.3933 11.6891 11.6950 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 the Fermi energy is 10.7434 ev ! total energy = -242.58410264 Ry Harris-Foulkes estimate = -242.58410265 Ry estimated scf accuracy < 8.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 96.28823221 Ry hartree contribution = 5.06978454 Ry xc contribution = -149.45916185 Ry ewald contribution = -194.48224913 Ry smearing contrib. (-TS) = -0.00070841 Ry convergence has been achieved in 16 iterations Writing output data file Zr5Sb3C.save init_run : 3.40s CPU 3.55s WALL ( 1 calls) electrons : 86.78s CPU 87.69s WALL ( 1 calls) Called by init_run: wfcinit : 2.97s CPU 3.03s WALL ( 1 calls) potinit : 0.06s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 75.23s CPU 76.00s WALL ( 16 calls) sum_band : 9.57s CPU 9.67s WALL ( 16 calls) v_of_rho : 0.14s CPU 0.14s WALL ( 17 calls) v_h : 0.02s CPU 0.01s WALL ( 17 calls) v_xc : 0.13s CPU 0.13s WALL ( 17 calls) newd : 1.70s CPU 1.75s WALL ( 17 calls) mix_rho : 0.11s CPU 0.11s WALL ( 16 calls) Called by c_bands: init_us_2 : 0.20s CPU 0.19s WALL ( 297 calls) cegterg : 72.75s CPU 73.48s WALL ( 144 calls) Called by sum_band: sum_band:bec : 1.09s CPU 1.09s WALL ( 144 calls) addusdens : 0.85s CPU 0.86s WALL ( 16 calls) Called by *egterg: h_psi : 46.14s CPU 46.84s WALL ( 886 calls) s_psi : 3.64s CPU 3.62s WALL ( 886 calls) g_psi : 0.08s CPU 0.07s WALL ( 733 calls) cdiaghg : 17.82s CPU 17.89s WALL ( 877 calls) cegterg:over : 2.99s CPU 3.01s WALL ( 733 calls) cegterg:upda : 2.27s CPU 2.29s WALL ( 733 calls) cegterg:last : 0.94s CPU 0.96s WALL ( 171 calls) cdiaghg:chol : 0.87s CPU 0.82s WALL ( 877 calls) cdiaghg:inve : 0.53s CPU 0.59s WALL ( 877 calls) cdiaghg:para : 1.14s CPU 1.15s WALL ( 1754 calls) Called by h_psi: h_psi:vloc : 37.63s CPU 38.29s WALL ( 886 calls) h_psi:vnl : 8.36s CPU 8.44s WALL ( 886 calls) add_vuspsi : 4.22s CPU 4.25s WALL ( 886 calls) General routines calbec : 5.36s CPU 5.44s WALL ( 1030 calls) fft : 0.33s CPU 0.34s WALL ( 511 calls) ffts : 0.04s CPU 0.05s WALL ( 132 calls) fftw : 41.69s CPU 42.27s WALL ( 205216 calls) interpolate : 0.14s CPU 0.14s WALL ( 132 calls) Parallel routines fft_scatter : 24.84s CPU 25.44s WALL ( 205859 calls) PWSCF : 1m33.75s CPU 1m36.39s WALL This run was terminated on: 14:33:59 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=