Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 9:47:23 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 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 44 44 12 1412 1412 200 Max 45 45 14 1417 1417 204 Sum 3205 3205 871 101795 101795 14527 bravais-lattice index = 14 lattice parameter (alat) = 15.2180 a.u. unit-cell volume = 2129.9963 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 2 number of electrons = 64.00 number of Kohn-Sham states= 76 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 200.0000 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)= 15.217963 celldm(2)= 1.000000 celldm(3)= 0.697877 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 0.697877 ) 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 1.432918 ) 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 Si read from file: /users/gautes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 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 1141 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) Si 4.00 28.08550 Si( 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 ) ( 0.3489383 ) 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 ) ( 0.3489383 ) 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 ) ( 0.3489383 ) 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 ) ( 0.3489383 ) 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 ) ( 0.3489383 ) 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 ) ( 0.3489383 ) 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 ) ( 0.3489383 ) 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 ) ( 0.3489383 ) 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 ) ( 0.3489383 ) 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 ) ( 0.3489383 ) 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 ) ( 0.3489383 ) 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 ) ( 0.3489383 ) 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= 12 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.2865836), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 0.5731673), wk = 0.0250000 k( 4) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0750000 k( 5) = ( 0.0000000 0.2886751 0.2865836), wk = 0.1500000 k( 6) = ( 0.0000000 0.2886751 0.5731673), wk = 0.1500000 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0375000 k( 8) = ( 0.0000000 -0.5773503 0.2865836), wk = 0.0750000 k( 9) = ( 0.0000000 -0.5773503 0.5731673), wk = 0.0750000 k( 10) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0750000 k( 11) = ( 0.2500000 0.4330127 0.2865836), wk = 0.1500000 k( 12) = ( 0.2500000 0.4330127 0.5731673), wk = 0.1500000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0250000 k( 4) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0750000 k( 5) = ( 0.0000000 0.2500000 0.2000000), wk = 0.1500000 k( 6) = ( 0.0000000 0.2500000 0.4000000), wk = 0.1500000 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0375000 k( 8) = ( 0.0000000 -0.5000000 0.2000000), wk = 0.0750000 k( 9) = ( 0.0000000 -0.5000000 0.4000000), wk = 0.0750000 k( 10) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0750000 k( 11) = ( 0.2500000 0.2500000 0.2000000), wk = 0.1500000 k( 12) = ( 0.2500000 0.2500000 0.4000000), wk = 0.1500000 Dense grid: 101795 G-vectors FFT dimensions: ( 72, 72, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.42 Mb ( 360, 76) NL pseudopotentials 1.00 Mb ( 180, 364) Each V/rho on FFT grid 0.08 Mb ( 5184) Each G-vector array 0.01 Mb ( 1417) G-vector shells 0.01 Mb ( 656) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.67 Mb ( 360, 304) Each subspace H/S matrix 0.04 Mb ( 50, 50) Each matrix 0.84 Mb ( 364, 2, 76) Arrays for rho mixing 0.63 Mb ( 5184, 8) Initial potential from superposition of free atoms starting charge 63.97505, renormalised to 64.00000 Starting wfc are 228 randomized atomic wfcs total cpu time spent up to now is 8.3 secs per-process dynamical memory: 44.5 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 16.1 secs total energy = -166.89678134 Ry Harris-Foulkes estimate = -167.62624090 Ry estimated scf accuracy < 0.94293236 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.47E-03, avg # of iterations = 6.6 total cpu time spent up to now is 30.4 secs total energy = -165.77166980 Ry Harris-Foulkes estimate = -169.60930332 Ry estimated scf accuracy < 17.38691096 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.47E-03, avg # of iterations = 7.5 total cpu time spent up to now is 45.5 secs total energy = -167.44447944 Ry Harris-Foulkes estimate = -167.46940991 Ry estimated scf accuracy < 0.05068092 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.92E-05, avg # of iterations = 10.2 total cpu time spent up to now is 62.5 secs total energy = -167.49164151 Ry Harris-Foulkes estimate = -167.51320148 Ry estimated scf accuracy < 0.09708980 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.92E-05, avg # of iterations = 1.8 total cpu time spent up to now is 68.7 secs total energy = -167.48887534 Ry Harris-Foulkes estimate = -167.49633099 Ry estimated scf accuracy < 0.03718300 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.81E-05, avg # of iterations = 3.4 total cpu time spent up to now is 75.8 secs total energy = -167.49194157 Ry Harris-Foulkes estimate = -167.49273568 Ry estimated scf accuracy < 0.00475649 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 7.43E-06, avg # of iterations = 7.6 total cpu time spent up to now is 88.8 secs total energy = -167.49456557 Ry Harris-Foulkes estimate = -167.49551099 Ry estimated scf accuracy < 0.00257890 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.03E-06, avg # of iterations = 4.1 total cpu time spent up to now is 97.0 secs total energy = -167.49502087 Ry Harris-Foulkes estimate = -167.49501128 Ry estimated scf accuracy < 0.00001530 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.39E-08, avg # of iterations = 10.2 total cpu time spent up to now is 117.2 secs total energy = -167.49499604 Ry Harris-Foulkes estimate = -167.49527156 Ry estimated scf accuracy < 0.00122323 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 2.39E-08, avg # of iterations = 8.7 total cpu time spent up to now is 133.1 secs total energy = -167.49509105 Ry Harris-Foulkes estimate = -167.49510215 Ry estimated scf accuracy < 0.00002242 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.39E-08, avg # of iterations = 5.4 total cpu time spent up to now is 145.6 secs total energy = -167.49509742 Ry Harris-Foulkes estimate = -167.49510167 Ry estimated scf accuracy < 0.00001581 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.39E-08, avg # of iterations = 1.8 total cpu time spent up to now is 152.0 secs total energy = -167.49509799 Ry Harris-Foulkes estimate = -167.49509868 Ry estimated scf accuracy < 0.00000228 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.57E-09, avg # of iterations = 5.0 total cpu time spent up to now is 163.5 secs total energy = -167.49509932 Ry Harris-Foulkes estimate = -167.49509964 Ry estimated scf accuracy < 0.00000197 Ry iteration # 14 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.08E-09, avg # of iterations = 1.0 total cpu time spent up to now is 169.3 secs total energy = -167.49509916 Ry Harris-Foulkes estimate = -167.49509938 Ry estimated scf accuracy < 0.00000087 Ry iteration # 15 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.36E-09, avg # of iterations = 3.2 total cpu time spent up to now is 177.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 12671 PWs) bands (ev): -0.7680 -0.7680 0.7598 0.7598 0.7668 0.7668 1.5772 1.5772 1.5793 1.5793 1.8918 1.8918 4.1401 4.1401 4.6613 4.6613 5.0526 5.0526 5.0720 5.0720 5.3883 5.3883 5.4494 5.4494 5.4759 5.4759 5.8085 5.8085 5.8380 5.8380 6.2705 6.2705 6.2761 6.2761 7.0247 7.0247 7.2114 7.2114 7.2182 7.2182 7.2208 7.2208 7.2524 7.2524 7.3480 7.3480 7.3567 7.3567 7.4323 7.4323 7.4706 7.4706 7.4907 7.4907 7.6862 7.6862 8.0028 8.0028 8.0356 8.0356 8.0446 8.0446 8.2095 8.2095 9.1172 9.1172 9.1375 9.1375 9.1716 9.1716 9.3112 9.3112 9.3604 9.3604 9.4056 9.4056 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 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 0.2866 ( 12666 PWs) bands (ev): -0.5780 -0.5780 0.8666 0.8666 0.8735 0.8735 1.5035 1.5035 1.5701 1.5701 1.5718 1.5718 4.3832 4.3832 4.7305 4.7305 4.7652 4.7652 5.0220 5.0220 5.3910 5.3910 5.4256 5.4256 5.5910 5.5910 6.2187 6.2187 6.2321 6.2321 6.3397 6.3397 6.3452 6.3452 6.7283 6.7283 6.9499 6.9499 7.0043 7.0043 7.0071 7.0071 7.1257 7.1257 7.1476 7.1476 7.2504 7.2504 7.4975 7.4975 7.5398 7.5398 7.5761 7.5761 7.7389 7.7389 8.0664 8.0664 8.0796 8.0796 8.5214 8.5214 8.5369 8.5369 8.8265 8.8265 9.1844 9.1844 9.2164 9.2164 9.2981 9.2981 9.3093 9.3094 9.3732 9.3732 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 0.4577 0.4577 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 0.5732 ( 12738 PWs) bands (ev): -0.0453 -0.0453 0.7184 0.7184 1.1434 1.1434 1.1488 1.1488 1.4408 1.4408 1.4423 1.4423 4.6427 4.6427 4.6851 4.6851 4.9987 4.9987 5.0523 5.0523 5.0792 5.0792 5.7723 5.7723 5.8459 5.8459 6.0848 6.0848 6.4376 6.4376 6.4421 6.4421 6.5007 6.5007 6.5112 6.5112 6.5930 6.5930 6.7698 6.7698 6.9519 6.9519 6.9533 6.9533 7.0688 7.0688 7.0734 7.0734 7.5425 7.5425 7.6757 7.6757 7.6985 7.6985 7.7344 7.7344 7.9306 7.9306 7.9655 7.9655 9.1102 9.1102 9.1533 9.1533 9.1870 9.1871 9.2363 9.2363 9.2789 9.2789 9.2871 9.2871 9.3271 9.3271 9.5165 9.5165 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 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 0.2887-0.0000 ( 12692 PWs) bands (ev): -0.5848 -0.5848 0.5224 0.5224 0.6757 0.6757 1.4516 1.4516 1.6124 1.6124 1.9735 1.9735 4.2426 4.2426 4.7309 4.7309 4.8571 4.8571 5.1383 5.1383 5.5026 5.5026 5.5635 5.5635 5.6915 5.6915 5.8545 5.8545 5.8746 5.8746 6.2536 6.2536 6.3221 6.3221 6.5785 6.5785 7.0224 7.0224 7.1132 7.1132 7.2410 7.2410 7.2797 7.2797 7.3334 7.3334 7.5160 7.5160 7.5455 7.5455 7.6678 7.6678 7.7032 7.7032 7.7157 7.7157 7.7443 7.7443 7.8930 7.8930 8.1495 8.1495 8.1584 8.1584 8.8873 8.8873 9.1970 9.1970 9.2829 9.2829 9.3217 9.3217 9.4270 9.4270 9.7095 9.7097 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 0.0096 0.0096 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.2866 ( 12712 PWs) bands (ev): -0.4006 -0.4006 0.6496 0.6496 0.7766 0.7766 1.4553 1.4553 1.5328 1.5328 1.6702 1.6702 4.3807 4.3807 4.6580 4.6580 4.7118 4.7118 4.9232 4.9232 5.5702 5.5702 5.6642 5.6642 5.9470 5.9470 5.9619 5.9619 6.0199 6.0199 6.3693 6.3693 6.5753 6.5753 6.6366 6.6366 6.9012 6.9012 6.9771 6.9771 7.0020 7.0020 7.0698 7.0698 7.1921 7.1921 7.3687 7.3687 7.5780 7.5780 7.6060 7.6060 7.6967 7.6967 7.7346 7.7346 8.1513 8.1513 8.2092 8.2092 8.4011 8.4011 8.4933 8.4933 8.9094 8.9094 9.0028 9.0028 9.1995 9.1995 9.3159 9.3159 9.3690 9.3690 9.6249 9.6250 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 0.0019 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.5732 ( 12728 PWs) bands (ev): 0.1131 0.1131 0.8109 0.8109 0.9842 0.9842 1.1043 1.1043 1.3528 1.3528 1.3785 1.3785 4.4976 4.4976 4.5573 4.5573 4.7233 4.7233 4.9300 4.9300 5.6154 5.6154 5.7513 5.7513 5.9575 5.9575 6.1262 6.1262 6.2645 6.2645 6.2773 6.2773 6.5383 6.5383 6.5526 6.5526 6.7174 6.7174 6.9640 6.9640 7.0537 7.0537 7.1522 7.1522 7.1834 7.1834 7.2305 7.2305 7.5882 7.5882 7.6936 7.6936 7.8128 7.8128 7.8872 7.8872 8.0629 8.0629 8.1575 8.1575 8.9139 8.9139 9.0797 9.0797 9.1452 9.1452 9.1713 9.1713 9.3221 9.3221 9.3646 9.3646 9.4325 9.4325 9.5045 9.5045 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 0.0014 0.0014 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 = 0.0000-0.5774 0.0000 ( 12744 PWs) bands (ev): -0.2131 -0.2131 0.0835 0.0835 0.6034 0.6034 1.3467 1.3467 1.6136 1.6136 2.0801 2.0801 4.2688 4.2688 4.8685 4.8685 5.1280 5.1280 5.1794 5.1794 5.1931 5.1931 5.5003 5.5003 5.6302 5.6302 5.8988 5.8988 6.1761 6.1761 6.4376 6.4376 6.5264 6.5264 6.5593 6.5593 6.5693 6.5693 6.8763 6.8763 7.2355 7.2355 7.2825 7.2825 7.3071 7.3071 7.4533 7.4533 7.4696 7.4696 7.5249 7.5249 7.6518 7.6518 7.9471 7.9471 8.0279 8.0279 8.0948 8.0948 8.1081 8.1081 8.4250 8.4250 8.5555 8.5555 8.9133 8.9133 9.3949 9.3949 9.4649 9.4649 9.5075 9.5075 9.5431 9.5431 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 0.0014 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2866 ( 12714 PWs) bands (ev): -0.0395 -0.0395 0.2341 0.2341 0.7039 0.7039 1.3587 1.3587 1.5236 1.5236 1.7927 1.7927 4.2754 4.2754 4.6332 4.6332 4.9314 4.9314 4.9493 4.9493 5.3704 5.3704 5.5676 5.5676 5.8417 5.8417 6.2501 6.2501 6.2612 6.2612 6.5726 6.5726 6.6054 6.6054 6.6323 6.6323 6.7016 6.7016 6.9305 6.9305 6.9401 6.9401 6.9794 6.9794 7.3431 7.3431 7.4033 7.4033 7.6316 7.6316 7.6442 7.6442 7.6867 7.6867 8.1298 8.1298 8.1398 8.1398 8.4037 8.4037 8.4225 8.4225 8.4332 8.4332 8.7018 8.7018 8.8691 8.8691 9.0993 9.0993 9.3349 9.3349 9.4654 9.4655 9.5619 9.5620 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 0.9999 0.9999 0.0357 0.0357 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.5732 ( 12704 PWs) bands (ev): 0.4460 0.4460 0.6302 0.6302 0.9216 0.9216 1.1316 1.1316 1.2252 1.2252 1.2806 1.2806 4.3558 4.3558 4.4785 4.4785 4.8142 4.8142 4.9472 4.9472 5.2391 5.2391 5.5936 5.5936 6.1448 6.1448 6.2946 6.2946 6.3083 6.3083 6.4978 6.4978 6.5069 6.5069 6.6486 6.6486 6.8642 6.8642 6.8803 6.8803 7.1825 7.1825 7.2754 7.2754 7.2906 7.2906 7.4891 7.4891 7.7476 7.7476 7.8077 7.8077 7.8742 7.8742 8.1760 8.1760 8.2019 8.2019 8.4020 8.4020 8.4790 8.4790 8.7878 8.7878 9.1221 9.1221 9.2311 9.2311 9.2584 9.2584 9.4246 9.4246 9.4942 9.4942 9.5933 9.5934 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 0.9355 0.9355 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 = 0.2500 0.4330-0.0000 ( 12709 PWs) bands (ev): -0.2636 -0.2636 0.2227 0.2227 0.5185 0.5185 1.2403 1.2403 1.7859 1.7859 1.9972 1.9972 4.5769 4.5769 4.6260 4.6260 4.8681 4.8681 5.1863 5.1863 5.4102 5.4102 5.5517 5.5517 5.8522 5.8522 5.9026 5.9026 5.9046 5.9046 6.0212 6.0212 6.4972 6.4972 6.5089 6.5089 6.8697 6.8697 7.0902 7.0902 7.2178 7.2178 7.2794 7.2794 7.3522 7.3522 7.4108 7.4108 7.5848 7.5848 7.6463 7.6463 7.6750 7.6750 7.7245 7.7245 7.9334 7.9334 8.1019 8.1019 8.1393 8.1393 8.4945 8.4945 8.5125 8.5125 8.9678 8.9678 9.3604 9.3604 9.4557 9.4558 9.4865 9.4866 9.5974 9.5974 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.2866 ( 12733 PWs) bands (ev): -0.0903 -0.0903 0.3720 0.3720 0.6278 0.6278 1.2463 1.2463 1.6750 1.6750 1.7364 1.7364 4.4451 4.4451 4.6158 4.6158 4.8129 4.8129 4.8400 4.8400 5.4679 5.4679 5.5792 5.5792 5.9588 5.9588 5.9851 5.9851 6.2150 6.2150 6.4740 6.4740 6.5422 6.5422 6.6783 6.6783 6.8824 6.8824 6.8874 6.8874 7.0728 7.0728 7.2041 7.2041 7.2405 7.2405 7.3859 7.3859 7.5740 7.5740 7.7138 7.7138 7.7906 7.7906 7.8566 7.8566 8.1600 8.1600 8.3921 8.3921 8.4146 8.4146 8.5560 8.5560 8.6039 8.6039 8.8731 8.8731 9.1622 9.1622 9.2856 9.2856 9.3600 9.3600 9.8014 9.8014 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 0.0268 0.0268 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.5732 ( 12722 PWs) bands (ev): 0.3891 0.3891 0.7771 0.7771 0.8794 0.8794 1.0706 1.0706 1.2164 1.2164 1.2950 1.2950 4.4090 4.4090 4.5971 4.5971 4.8206 4.8206 4.8354 4.8354 5.1065 5.1065 5.4829 5.4829 6.2917 6.2917 6.3235 6.3235 6.3338 6.3338 6.4704 6.4704 6.6261 6.6261 6.7415 6.7415 6.7684 6.7684 6.9062 6.9062 7.1640 7.1640 7.2973 7.2973 7.3369 7.3369 7.4002 7.4002 7.6680 7.6680 7.7994 7.7994 7.9083 7.9083 8.0038 8.0038 8.2598 8.2598 8.3594 8.3594 8.5949 8.5949 8.7660 8.7660 9.0586 9.0586 9.1617 9.1617 9.1942 9.1942 9.3193 9.3193 9.5336 9.5336 9.6435 9.6435 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 0.9863 0.9863 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 8.8242 ev ! total energy = -167.49509931 Ry Harris-Foulkes estimate = -167.49509931 Ry estimated scf accuracy < 1.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 72.99261204 Ry hartree contribution = 3.70315481 Ry xc contribution = -102.00626078 Ry ewald contribution = -142.18443685 Ry smearing contrib. (-TS) = -0.00016854 Ry convergence has been achieved in 15 iterations Writing output data file Zr5Si3.save init_run : 6.46s CPU 6.57s WALL ( 1 calls) electrons : 167.51s CPU 168.84s WALL ( 1 calls) Called by init_run: wfcinit : 6.20s CPU 6.27s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 150.54s CPU 151.71s WALL ( 15 calls) sum_band : 15.55s CPU 15.66s WALL ( 15 calls) v_of_rho : 0.14s CPU 0.15s WALL ( 16 calls) v_h : 0.01s CPU 0.01s WALL ( 16 calls) v_xc : 0.14s CPU 0.14s WALL ( 16 calls) newd : 1.22s CPU 1.23s WALL ( 16 calls) mix_rho : 0.10s CPU 0.10s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.18s CPU 0.22s WALL ( 372 calls) cegterg : 147.87s CPU 148.96s WALL ( 180 calls) Called by sum_band: sum_band:bec : 1.24s CPU 1.25s WALL ( 180 calls) addusdens : 0.32s CPU 0.32s WALL ( 15 calls) Called by *egterg: h_psi : 97.04s CPU 98.05s WALL ( 1135 calls) s_psi : 3.27s CPU 3.33s WALL ( 1135 calls) g_psi : 0.10s CPU 0.08s WALL ( 943 calls) cdiaghg : 41.99s CPU 42.12s WALL ( 1123 calls) cegterg:over : 4.82s CPU 4.80s WALL ( 943 calls) cegterg:upda : 2.73s CPU 2.68s WALL ( 943 calls) cegterg:last : 1.54s CPU 1.58s WALL ( 250 calls) cdiaghg:chol : 1.49s CPU 1.50s WALL ( 1123 calls) cdiaghg:inve : 1.07s CPU 1.11s WALL ( 1123 calls) cdiaghg:para : 4.43s CPU 4.42s WALL ( 2246 calls) Called by h_psi: h_psi:vloc : 87.13s CPU 88.11s WALL ( 1135 calls) h_psi:vnl : 9.82s CPU 9.83s WALL ( 1135 calls) add_vuspsi : 4.49s CPU 4.45s WALL ( 1135 calls) General routines calbec : 6.76s CPU 6.83s WALL ( 1315 calls) fft : 0.32s CPU 0.31s WALL ( 300 calls) fftw : 97.44s CPU 98.57s WALL ( 233080 calls) Parallel routines fft_scatter : 78.67s CPU 79.75s WALL ( 233380 calls) PWSCF : 2m58.90s CPU 3m 2.51s WALL This run was terminated on: 9:50:26 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=