Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21: 2:18 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 31 19 5 1807 869 135 Max 32 20 6 1816 888 146 Sum 1137 697 213 65189 31667 5025 bravais-lattice index = 14 lattice parameter (alat) = 6.6518 a.u. unit-cell volume = 663.0633 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 28.00 number of Kohn-Sham states= 36 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 6.651835 celldm(2)= 1.000000 celldm(3)= 2.252841 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 2.252841 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 0.443884 ) PseudoPot. # 1 for Zr read from file: /users/gautes/Pseudo/Zr.rel-pbe-n-nc.UPF MD5 check sum: 453101d5cee66cf3691e2371f73c5d7d Pseudo is Norm-conserving + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1225 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 PseudoPot. # 2 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for 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) O 6.00 15.99940 O( 1.00) Si 4.00 28.08550 Si( 1.00) 16 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 =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(10) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(14) = ( 0.0000000 1.0000000 -0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 20 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0068027 k( 2) = ( 0.0000000 0.0000000 0.1479613), wk = 0.0136054 k( 3) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0272109 k( 4) = ( 0.0000000 0.1428571 0.1479613), wk = 0.0544218 k( 5) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0272109 k( 6) = ( 0.0000000 0.2857143 0.1479613), wk = 0.0544218 k( 7) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0272109 k( 8) = ( 0.0000000 0.4285714 0.1479613), wk = 0.0544218 k( 9) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0272109 k( 10) = ( 0.1428571 0.1428571 0.1479613), wk = 0.0544218 k( 11) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0544218 k( 12) = ( 0.1428571 0.2857143 0.1479613), wk = 0.1088435 k( 13) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0544218 k( 14) = ( 0.1428571 0.4285714 0.1479613), wk = 0.1088435 k( 15) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0272109 k( 16) = ( 0.2857143 0.2857143 0.1479613), wk = 0.0544218 k( 17) = ( 0.2857143 0.4285714 -0.0000000), wk = 0.0544218 k( 18) = ( 0.2857143 0.4285714 0.1479613), wk = 0.1088435 k( 19) = ( 0.4285714 0.4285714 -0.0000000), wk = 0.0272109 k( 20) = ( 0.4285714 0.4285714 0.1479613), wk = 0.0544218 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0068027 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0136054 k( 3) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0272109 k( 4) = ( 0.0000000 0.1428571 0.3333333), wk = 0.0544218 k( 5) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0272109 k( 6) = ( 0.0000000 0.2857143 0.3333333), wk = 0.0544218 k( 7) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0272109 k( 8) = ( 0.0000000 0.4285714 0.3333333), wk = 0.0544218 k( 9) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0272109 k( 10) = ( 0.1428571 0.1428571 0.3333333), wk = 0.0544218 k( 11) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0544218 k( 12) = ( 0.1428571 0.2857143 0.3333333), wk = 0.1088435 k( 13) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0544218 k( 14) = ( 0.1428571 0.4285714 0.3333333), wk = 0.1088435 k( 15) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0272109 k( 16) = ( 0.2857143 0.2857143 0.3333333), wk = 0.0544218 k( 17) = ( 0.2857143 0.4285714 -0.0000000), wk = 0.0544218 k( 18) = ( 0.2857143 0.4285714 0.3333333), wk = 0.1088435 k( 19) = ( 0.4285714 0.4285714 -0.0000000), wk = 0.0272109 k( 20) = ( 0.4285714 0.4285714 0.3333333), wk = 0.0544218 Dense grid: 65189 G-vectors FFT dimensions: ( 40, 40, 90) Smooth grid: 31667 G-vectors FFT dimensions: ( 30, 30, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.13 Mb ( 232, 36) NL pseudopotentials 0.23 Mb ( 116, 128) Each V/rho on FFT grid 0.07 Mb ( 4800) Each G-vector array 0.01 Mb ( 1811) G-vector shells 0.01 Mb ( 883) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.51 Mb ( 232, 144) Each subspace H/S matrix 0.02 Mb ( 36, 36) Each matrix 0.14 Mb ( 128, 2, 36) Arrays for rho mixing 0.59 Mb ( 4800, 8) Initial potential from superposition of free atoms starting charge 27.99457, renormalised to 28.00000 Starting wfc are 68 randomized atomic wfcs total cpu time spent up to now is 2.5 secs per-process dynamical memory: 25.8 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 3.9 secs total energy = -106.80086984 Ry Harris-Foulkes estimate = -107.80439091 Ry estimated scf accuracy < 1.30543492 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.66E-03, avg # of iterations = 5.8 total cpu time spent up to now is 6.0 secs total energy = -105.35919334 Ry Harris-Foulkes estimate = -109.17708082 Ry estimated scf accuracy < 14.75803891 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.66E-03, avg # of iterations = 5.0 total cpu time spent up to now is 7.9 secs total energy = -107.46580941 Ry Harris-Foulkes estimate = -107.70982030 Ry estimated scf accuracy < 0.87346883 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.12E-03, avg # of iterations = 2.5 total cpu time spent up to now is 9.1 secs total energy = -107.53952249 Ry Harris-Foulkes estimate = -107.56322200 Ry estimated scf accuracy < 0.12730352 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.55E-04, avg # of iterations = 4.6 total cpu time spent up to now is 10.5 secs total energy = -107.54680716 Ry Harris-Foulkes estimate = -107.56207658 Ry estimated scf accuracy < 0.05897458 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.11E-04, avg # of iterations = 3.0 total cpu time spent up to now is 11.7 secs total energy = -107.54739067 Ry Harris-Foulkes estimate = -107.55351890 Ry estimated scf accuracy < 0.01929486 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.89E-05, avg # of iterations = 5.0 total cpu time spent up to now is 13.6 secs total energy = -107.55400662 Ry Harris-Foulkes estimate = -107.55898339 Ry estimated scf accuracy < 0.01585289 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.66E-05, avg # of iterations = 3.3 total cpu time spent up to now is 14.8 secs total energy = -107.55498710 Ry Harris-Foulkes estimate = -107.55568378 Ry estimated scf accuracy < 0.00287686 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-05, avg # of iterations = 5.2 total cpu time spent up to now is 16.4 secs total energy = -107.55579259 Ry Harris-Foulkes estimate = -107.55583096 Ry estimated scf accuracy < 0.00013657 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.88E-07, avg # of iterations = 4.9 total cpu time spent up to now is 18.4 secs total energy = -107.55585694 Ry Harris-Foulkes estimate = -107.55593353 Ry estimated scf accuracy < 0.00035479 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.88E-07, avg # of iterations = 2.6 total cpu time spent up to now is 19.5 secs total energy = -107.55583323 Ry Harris-Foulkes estimate = -107.55587081 Ry estimated scf accuracy < 0.00011977 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 4.28E-07, avg # of iterations = 4.2 total cpu time spent up to now is 20.9 secs total energy = -107.55585349 Ry Harris-Foulkes estimate = -107.55585424 Ry estimated scf accuracy < 0.00000403 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.44E-08, avg # of iterations = 5.2 total cpu time spent up to now is 22.9 secs total energy = -107.55585873 Ry Harris-Foulkes estimate = -107.55585906 Ry estimated scf accuracy < 0.00000127 Ry iteration # 14 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.54E-09, avg # of iterations = 2.5 total cpu time spent up to now is 24.0 secs total energy = -107.55585869 Ry Harris-Foulkes estimate = -107.55585882 Ry estimated scf accuracy < 0.00000027 Ry iteration # 15 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.79E-10, avg # of iterations = 4.5 total cpu time spent up to now is 25.8 secs total energy = -107.55585884 Ry Harris-Foulkes estimate = -107.55585888 Ry estimated scf accuracy < 0.00000022 Ry iteration # 16 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.86E-10, avg # of iterations = 1.0 total cpu time spent up to now is 26.8 secs total energy = -107.55585881 Ry Harris-Foulkes estimate = -107.55585884 Ry estimated scf accuracy < 0.00000009 Ry iteration # 17 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.17E-10, avg # of iterations = 4.0 total cpu time spent up to now is 28.3 secs total energy = -107.55585885 Ry Harris-Foulkes estimate = -107.55585885 Ry estimated scf accuracy < 0.00000002 Ry iteration # 18 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.89E-11, avg # of iterations = 1.8 total cpu time spent up to now is 29.3 secs total energy = -107.55585884 Ry Harris-Foulkes estimate = -107.55585885 Ry estimated scf accuracy < 0.00000003 Ry iteration # 19 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.89E-11, avg # of iterations = 1.0 total cpu time spent up to now is 30.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3985 PWs) bands (ev): -9.8678 -9.8678 -9.4814 -9.4814 -4.1124 -4.1124 2.7109 2.7109 3.5961 3.5961 4.6254 4.6254 4.6500 4.6500 5.0935 5.0935 5.3156 5.3156 5.3255 5.3255 5.3907 5.3907 5.4273 5.4273 6.1129 6.1129 6.1280 6.1280 7.8717 7.8717 8.5698 8.5698 8.9301 8.9301 8.9889 8.9891 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1875 0.1875 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1480 ( 3990 PWs) bands (ev): -9.8625 -9.8625 -9.4855 -9.4855 -4.1283 -4.1283 2.6965 2.6965 4.0499 4.0499 4.6716 4.6716 4.7040 4.7040 5.1313 5.1313 5.2096 5.2096 5.2096 5.2096 5.2787 5.2787 5.4345 5.4345 5.4695 5.4695 6.0533 6.0533 8.2271 8.2271 8.7417 8.7417 8.9925 8.9925 9.0498 9.0499 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1429-0.0000 ( 3999 PWs) bands (ev): -9.8165 -9.8165 -9.4653 -9.4653 -3.8931 -3.8931 2.6934 2.6934 3.3268 3.3268 3.7215 3.7215 4.5971 4.5971 4.6316 4.6316 4.8326 4.8326 5.2343 5.2343 5.4223 5.4223 6.1042 6.1042 6.3371 6.3371 6.3900 6.3900 8.2074 8.2074 8.6459 8.6459 8.8605 8.8605 9.0684 9.0684 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1429 0.1480 ( 3975 PWs) bands (ev): -9.8120 -9.8120 -9.4685 -9.4685 -3.9097 -3.9097 2.7478 2.7478 3.3134 3.3134 3.9989 3.9989 4.4693 4.4693 4.6373 4.6373 5.0084 5.0084 5.2391 5.2391 5.3981 5.3981 5.5285 5.5285 6.2833 6.2833 6.4328 6.4328 8.3607 8.3607 8.7377 8.7377 8.8800 8.8801 8.9617 8.9617 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2857-0.0000 ( 3957 PWs) bands (ev): -9.6886 -9.6886 -9.4409 -9.4409 -3.2361 -3.2361 1.2175 1.2175 2.6603 2.6603 3.8002 3.8002 4.1790 4.1790 4.5043 4.5043 4.6735 4.6735 4.8501 4.8501 5.9051 5.9051 6.1800 6.1800 6.4876 6.4876 7.0033 7.0033 8.4419 8.4419 8.6513 8.6513 8.9630 8.9630 9.8846 9.8846 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2857 0.1480 ( 3962 PWs) bands (ev): -9.6861 -9.6861 -9.4423 -9.4423 -3.2547 -3.2547 1.1738 1.1738 2.9578 2.9578 3.7151 3.7151 4.0586 4.0586 4.4932 4.4932 4.8412 4.8412 4.9946 4.9946 5.6335 5.6335 5.9477 5.9477 6.4438 6.4438 7.2367 7.2367 8.2324 8.2324 8.6659 8.6659 9.1209 9.1209 9.5324 9.5324 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4286-0.0000 ( 3959 PWs) bands (ev): -9.5483 -9.5483 -9.4585 -9.4585 -2.1476 -2.1476 -0.6466 -0.6466 2.7300 2.7300 3.1193 3.1193 4.4128 4.4128 4.5237 4.5237 4.5477 4.5477 4.7703 4.7703 6.0899 6.0899 6.2100 6.2100 6.7870 6.7870 7.6573 7.6573 7.8759 7.8759 8.2327 8.2327 10.1671 10.1671 10.1957 10.1958 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1444 0.1444 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4286 0.1480 ( 3946 PWs) bands (ev): -9.5474 -9.5474 -9.4586 -9.4586 -2.1693 -2.1693 -0.6745 -0.6745 3.0027 3.0027 3.2546 3.2546 4.2904 4.2904 4.4030 4.4030 4.5122 4.5122 4.7979 4.7979 5.7888 5.7888 6.1714 6.1714 6.8581 6.8581 7.8212 7.8212 7.9537 7.9537 8.1616 8.1616 9.9348 9.9348 10.0246 10.0246 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 0.9038 0.9038 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1429-0.0000 ( 3985 PWs) bands (ev): -9.7724 -9.7724 -9.4541 -9.4541 -3.6730 -3.6730 2.7859 2.7859 3.1536 3.1536 3.8128 3.8128 4.0955 4.0955 4.2756 4.2756 4.6023 4.6023 4.7887 4.7887 5.0123 5.0123 6.2062 6.2062 6.4834 6.4834 7.2473 7.2473 8.4290 8.4290 8.5004 8.5004 8.8952 8.8952 9.3136 9.3136 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1429 0.1480 ( 3972 PWs) bands (ev): -9.7687 -9.7687 -9.4566 -9.4566 -3.6899 -3.6899 2.8795 2.8795 3.1523 3.1523 3.7253 3.7253 4.2584 4.2584 4.2781 4.2781 4.6043 4.6043 5.0198 5.0198 5.0563 5.0563 5.6734 5.6734 6.3622 6.3622 7.2888 7.2888 8.2240 8.2240 8.8081 8.8081 8.9451 8.9451 9.2313 9.2313 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2857-0.0000 ( 3959 PWs) bands (ev): -9.6628 -9.6628 -9.4394 -9.4394 -3.0149 -3.0149 1.3945 1.3945 2.8929 2.8929 3.6933 3.6933 4.1764 4.1764 4.2877 4.2877 4.3150 4.3150 4.7551 4.7551 4.8020 4.8020 6.1420 6.1420 6.4007 6.4007 7.6558 7.6558 8.1058 8.1058 9.0627 9.0627 9.2114 9.2114 9.6219 9.6219 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2857 0.1480 ( 3963 PWs) bands (ev): -9.6606 -9.6606 -9.4406 -9.4406 -3.0331 -3.0331 1.3539 1.3539 3.1648 3.1648 3.7087 3.7087 3.8170 3.8170 4.2731 4.2731 4.5911 4.5911 4.8676 4.8676 4.9849 4.9849 5.7091 5.7091 6.3179 6.3179 7.5466 7.5466 8.1823 8.1823 9.0729 9.0729 9.3007 9.3007 9.5040 9.5040 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4286-0.0000 ( 3937 PWs) bands (ev): -9.5415 -9.5415 -9.4609 -9.4609 -1.9284 -1.9284 -0.4373 -0.4373 2.9324 2.9324 3.1885 3.1885 4.3275 4.3275 4.4452 4.4452 4.6765 4.6765 4.6929 4.6929 5.2385 5.2385 6.0301 6.0301 6.1072 6.1072 6.4359 6.4359 8.7322 8.7322 9.1360 9.1360 9.8259 9.8259 10.0140 10.0140 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4286 0.1480 ( 3952 PWs) bands (ev): -9.5407 -9.5407 -9.4609 -9.4609 -1.9493 -1.9493 -0.4647 -0.4647 3.1874 3.1874 3.3488 3.3488 4.0812 4.0812 4.2760 4.2760 4.6803 4.6803 4.8337 4.8337 5.3180 5.3180 5.8764 5.8764 5.9912 5.9912 6.5590 6.5590 8.7009 8.7009 8.9639 8.9639 9.5410 9.5410 9.6753 9.6753 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2857-0.0000 ( 3957 PWs) bands (ev): -9.5982 -9.5982 -9.4432 -9.4432 -2.3573 -2.3573 1.5658 1.5658 2.6646 2.6646 3.4407 3.4407 3.4780 3.4780 3.7608 3.7608 4.5605 4.5605 4.6414 4.6414 4.7327 4.7327 6.0033 6.0033 6.1451 6.1451 6.1816 6.1816 9.1502 9.1502 9.4157 9.4157 9.6767 9.6767 9.7487 9.7487 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2857 0.1480 ( 3964 PWs) bands (ev): -9.5968 -9.5968 -9.4438 -9.4438 -2.3749 -2.3749 1.5668 1.5668 2.4444 2.4444 3.6469 3.6469 3.7598 3.7598 3.8538 3.8538 4.3813 4.3813 4.7533 4.7533 4.8568 4.8568 5.6306 5.6306 6.1112 6.1112 6.2017 6.2017 8.9693 8.9693 9.1870 9.1870 9.2940 9.2940 9.7260 9.7260 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4286-0.0000 ( 3957 PWs) bands (ev): -9.5243 -9.5243 -9.4689 -9.4689 -1.2830 -1.2830 0.1584 0.1584 3.2419 3.2419 3.2778 3.2778 3.3602 3.3602 4.2688 4.2688 4.4905 4.4905 4.5625 4.5625 4.6104 4.6104 4.7384 4.7384 5.8522 5.8522 5.9099 5.9099 9.5425 9.5425 9.6571 9.6571 9.7595 9.7595 9.9710 9.9710 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4286 0.1480 ( 3957 PWs) bands (ev): -9.5236 -9.5236 -9.4688 -9.4688 -1.3017 -1.3017 0.1363 0.1363 3.0016 3.0016 3.4576 3.4576 3.5908 3.5908 4.1974 4.1974 4.3758 4.3758 4.5643 4.5643 4.8138 4.8138 4.9582 4.9582 5.6976 5.6976 5.8644 5.8644 8.8667 8.8667 9.0084 9.0084 9.9155 9.9155 10.1274 10.1274 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4286-0.0000 ( 3926 PWs) bands (ev): -9.5029 -9.5029 -9.4833 -9.4833 -0.2605 -0.2605 0.7215 0.7215 1.9589 1.9589 2.9046 2.9046 3.3697 3.3697 3.4889 3.4889 4.3689 4.3689 4.5501 4.5501 4.5744 4.5744 4.6520 4.6520 5.7175 5.7175 5.7739 5.7739 9.4637 9.4637 9.4941 9.4941 10.4352 10.4352 10.5665 10.5668 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4286 0.1480 ( 3948 PWs) bands (ev): -9.5025 -9.5025 -9.4830 -9.4830 -0.2751 -0.2751 0.7255 0.7255 1.8541 1.8541 2.8213 2.8213 3.4421 3.4421 3.4755 3.4755 4.5372 4.5372 4.6476 4.6476 4.6985 4.6985 4.7897 4.7897 5.6497 5.6497 5.7785 5.7785 8.7535 8.7535 8.8430 8.8430 10.6150 10.6156 10.6694 10.6703 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 7.8517 ev ! total energy = -107.55585883 Ry Harris-Foulkes estimate = -107.55585884 Ry estimated scf accuracy < 9.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -11.74153270 Ry hartree contribution = 23.58638295 Ry xc contribution = -39.78022521 Ry ewald contribution = -79.62041986 Ry smearing contrib. (-TS) = -0.00006402 Ry convergence has been achieved in 19 iterations Writing output data file ZrSiO.save init_run : 0.75s CPU 1.05s WALL ( 1 calls) electrons : 27.15s CPU 27.79s WALL ( 1 calls) Called by init_run: wfcinit : 0.57s CPU 0.60s WALL ( 1 calls) potinit : 0.02s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 22.53s CPU 23.06s WALL ( 19 calls) sum_band : 3.62s CPU 3.69s WALL ( 19 calls) v_of_rho : 0.06s CPU 0.07s WALL ( 20 calls) v_h : 0.01s CPU 0.01s WALL ( 20 calls) v_xc : 0.05s CPU 0.06s WALL ( 20 calls) newd : 0.86s CPU 0.88s WALL ( 20 calls) mix_rho : 0.05s CPU 0.05s WALL ( 19 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.07s WALL ( 780 calls) cegterg : 21.33s CPU 21.69s WALL ( 380 calls) Called by sum_band: sum_band:bec : 0.92s CPU 0.82s WALL ( 380 calls) addusdens : 0.56s CPU 0.56s WALL ( 19 calls) Called by *egterg: h_psi : 11.82s CPU 12.09s WALL ( 1780 calls) s_psi : 1.62s CPU 1.60s WALL ( 1780 calls) g_psi : 0.03s CPU 0.04s WALL ( 1380 calls) cdiaghg : 6.27s CPU 6.40s WALL ( 1760 calls) cegterg:over : 0.50s CPU 0.60s WALL ( 1380 calls) cegterg:upda : 0.62s CPU 0.58s WALL ( 1380 calls) cegterg:last : 0.26s CPU 0.24s WALL ( 417 calls) cdiaghg:chol : 0.36s CPU 0.38s WALL ( 1760 calls) cdiaghg:inve : 0.20s CPU 0.16s WALL ( 1760 calls) cdiaghg:para : 0.38s CPU 0.40s WALL ( 3520 calls) Called by h_psi: h_psi:vloc : 9.86s CPU 10.05s WALL ( 1780 calls) h_psi:vnl : 1.92s CPU 2.01s WALL ( 1780 calls) add_vuspsi : 0.91s CPU 0.96s WALL ( 1780 calls) General routines calbec : 1.10s CPU 1.33s WALL ( 2160 calls) fft : 0.14s CPU 0.15s WALL ( 604 calls) ffts : 0.02s CPU 0.02s WALL ( 156 calls) fftw : 10.88s CPU 11.04s WALL ( 186364 calls) interpolate : 0.05s CPU 0.06s WALL ( 156 calls) Parallel routines fft_scatter : 4.94s CPU 4.93s WALL ( 187124 calls) PWSCF : 29.75s CPU 32.04s WALL This run was terminated on: 21: 2:51 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=