Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21: 2:56 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 32 19 5 1464 707 109 Max 33 20 6 1471 722 120 Sum 1161 717 213 52797 25665 4153 bravais-lattice index = 14 lattice parameter (alat) = 6.7085 a.u. unit-cell volume = 536.6394 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 32.00 number of Kohn-Sham states= 40 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 6.708527 celldm(2)= 1.000000 celldm(3)= 1.777465 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.777465 ) 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 0.562599 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 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 1151 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. # 2 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. # 3 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 atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) Zr 4.00 91.22400 Zr( 1.00) O 6.00 15.99940 O( 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= 30 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0051020 k( 2) = ( 0.0000000 0.0000000 0.1406498), wk = 0.0102041 k( 3) = ( 0.0000000 0.0000000 -0.2812995), wk = 0.0051020 k( 4) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0204082 k( 5) = ( 0.0000000 0.1428571 0.1406498), wk = 0.0408163 k( 6) = ( 0.0000000 0.1428571 -0.2812995), wk = 0.0204082 k( 7) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0204082 k( 8) = ( 0.0000000 0.2857143 0.1406498), wk = 0.0408163 k( 9) = ( 0.0000000 0.2857143 -0.2812995), wk = 0.0204082 k( 10) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0204082 k( 11) = ( 0.0000000 0.4285714 0.1406498), wk = 0.0408163 k( 12) = ( 0.0000000 0.4285714 -0.2812995), wk = 0.0204082 k( 13) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0204082 k( 14) = ( 0.1428571 0.1428571 0.1406498), wk = 0.0408163 k( 15) = ( 0.1428571 0.1428571 -0.2812995), wk = 0.0204082 k( 16) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0408163 k( 17) = ( 0.1428571 0.2857143 0.1406498), wk = 0.0816327 k( 18) = ( 0.1428571 0.2857143 -0.2812995), wk = 0.0408163 k( 19) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0408163 k( 20) = ( 0.1428571 0.4285714 0.1406498), wk = 0.0816327 k( 21) = ( 0.1428571 0.4285714 -0.2812995), wk = 0.0408163 k( 22) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0204082 k( 23) = ( 0.2857143 0.2857143 0.1406498), wk = 0.0408163 k( 24) = ( 0.2857143 0.2857143 -0.2812995), wk = 0.0204082 k( 25) = ( 0.2857143 0.4285714 -0.0000000), wk = 0.0408163 k( 26) = ( 0.2857143 0.4285714 0.1406498), wk = 0.0816327 k( 27) = ( 0.2857143 0.4285714 -0.2812995), wk = 0.0408163 k( 28) = ( 0.4285714 0.4285714 -0.0000000), wk = 0.0204082 k( 29) = ( 0.4285714 0.4285714 0.1406498), wk = 0.0408163 k( 30) = ( 0.4285714 0.4285714 -0.2812995), wk = 0.0204082 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0051020 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0102041 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0051020 k( 4) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0204082 k( 5) = ( 0.0000000 0.1428571 0.2500000), wk = 0.0408163 k( 6) = ( 0.0000000 0.1428571 -0.5000000), wk = 0.0204082 k( 7) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0204082 k( 8) = ( 0.0000000 0.2857143 0.2500000), wk = 0.0408163 k( 9) = ( 0.0000000 0.2857143 -0.5000000), wk = 0.0204082 k( 10) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0204082 k( 11) = ( 0.0000000 0.4285714 0.2500000), wk = 0.0408163 k( 12) = ( 0.0000000 0.4285714 -0.5000000), wk = 0.0204082 k( 13) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0204082 k( 14) = ( 0.1428571 0.1428571 0.2500000), wk = 0.0408163 k( 15) = ( 0.1428571 0.1428571 -0.5000000), wk = 0.0204082 k( 16) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0408163 k( 17) = ( 0.1428571 0.2857143 0.2500000), wk = 0.0816327 k( 18) = ( 0.1428571 0.2857143 -0.5000000), wk = 0.0408163 k( 19) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0408163 k( 20) = ( 0.1428571 0.4285714 0.2500000), wk = 0.0816327 k( 21) = ( 0.1428571 0.4285714 -0.5000000), wk = 0.0408163 k( 22) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0204082 k( 23) = ( 0.2857143 0.2857143 0.2500000), wk = 0.0408163 k( 24) = ( 0.2857143 0.2857143 -0.5000000), wk = 0.0204082 k( 25) = ( 0.2857143 0.4285714 -0.0000000), wk = 0.0408163 k( 26) = ( 0.2857143 0.4285714 0.2500000), wk = 0.0816327 k( 27) = ( 0.2857143 0.4285714 -0.5000000), wk = 0.0408163 k( 28) = ( 0.4285714 0.4285714 -0.0000000), wk = 0.0204082 k( 29) = ( 0.4285714 0.4285714 0.2500000), wk = 0.0408163 k( 30) = ( 0.4285714 0.4285714 -0.5000000), wk = 0.0204082 Dense grid: 52797 G-vectors FFT dimensions: ( 40, 40, 72) Smooth grid: 25665 G-vectors FFT dimensions: ( 32, 32, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.13 Mb ( 206, 40) NL pseudopotentials 0.20 Mb ( 103, 128) Each V/rho on FFT grid 0.05 Mb ( 3200) Each G-vector array 0.01 Mb ( 1468) G-vector shells 0.01 Mb ( 711) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.50 Mb ( 206, 160) Each subspace H/S matrix 0.02 Mb ( 40, 40) Each matrix 0.16 Mb ( 128, 2, 40) Arrays for rho mixing 0.39 Mb ( 3200, 8) Initial potential from superposition of free atoms starting charge 31.99561, renormalised to 32.00000 Starting wfc are 68 randomized atomic wfcs total cpu time spent up to now is 2.5 secs per-process dynamical memory: 26.6 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.6 total cpu time spent up to now is 4.1 secs total energy = -126.12983403 Ry Harris-Foulkes estimate = -127.21782164 Ry estimated scf accuracy < 1.39705757 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.37E-03, avg # of iterations = 5.1 total cpu time spent up to now is 7.1 secs total energy = -125.47320538 Ry Harris-Foulkes estimate = -127.78826359 Ry estimated scf accuracy < 6.57108878 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.37E-03, avg # of iterations = 4.2 total cpu time spent up to now is 9.7 secs total energy = -126.86384359 Ry Harris-Foulkes estimate = -126.96669084 Ry estimated scf accuracy < 0.40194328 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.26E-03, avg # of iterations = 1.6 total cpu time spent up to now is 11.1 secs total energy = -126.84852138 Ry Harris-Foulkes estimate = -126.88933872 Ry estimated scf accuracy < 0.13970506 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.37E-04, avg # of iterations = 4.1 total cpu time spent up to now is 13.1 secs total energy = -126.87523940 Ry Harris-Foulkes estimate = -126.87941151 Ry estimated scf accuracy < 0.01382438 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.32E-05, avg # of iterations = 4.9 total cpu time spent up to now is 15.5 secs total energy = -126.88044155 Ry Harris-Foulkes estimate = -126.88120335 Ry estimated scf accuracy < 0.00350954 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-05, avg # of iterations = 5.4 total cpu time spent up to now is 18.2 secs total energy = -126.87967225 Ry Harris-Foulkes estimate = -126.88177785 Ry estimated scf accuracy < 0.00487581 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-05, avg # of iterations = 4.0 total cpu time spent up to now is 20.2 secs total energy = -126.88068633 Ry Harris-Foulkes estimate = -126.88073633 Ry estimated scf accuracy < 0.00021871 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.83E-07, avg # of iterations = 5.4 total cpu time spent up to now is 22.9 secs total energy = -126.88073878 Ry Harris-Foulkes estimate = -126.88078107 Ry estimated scf accuracy < 0.00023065 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.83E-07, avg # of iterations = 1.0 total cpu time spent up to now is 24.3 secs total energy = -126.88068661 Ry Harris-Foulkes estimate = -126.88074293 Ry estimated scf accuracy < 0.00013583 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.24E-07, avg # of iterations = 4.0 total cpu time spent up to now is 26.6 secs total energy = -126.88073517 Ry Harris-Foulkes estimate = -126.88073904 Ry estimated scf accuracy < 0.00002866 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.96E-08, avg # of iterations = 1.4 total cpu time spent up to now is 27.9 secs total energy = -126.88072853 Ry Harris-Foulkes estimate = -126.88073586 Ry estimated scf accuracy < 0.00002006 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.27E-08, avg # of iterations = 3.9 total cpu time spent up to now is 29.9 secs total energy = -126.88073303 Ry Harris-Foulkes estimate = -126.88073308 Ry estimated scf accuracy < 0.00000016 Ry iteration # 14 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.87E-10, avg # of iterations = 5.5 total cpu time spent up to now is 33.0 secs total energy = -126.88073349 Ry Harris-Foulkes estimate = -126.88073361 Ry estimated scf accuracy < 0.00000049 Ry iteration # 15 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.87E-10, avg # of iterations = 1.0 total cpu time spent up to now is 34.3 secs total energy = -126.88073340 Ry Harris-Foulkes estimate = -126.88073350 Ry estimated scf accuracy < 0.00000025 Ry iteration # 16 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.87E-10, avg # of iterations = 4.0 total cpu time spent up to now is 36.6 secs total energy = -126.88073349 Ry Harris-Foulkes estimate = -126.88073350 Ry estimated scf accuracy < 0.00000005 Ry iteration # 17 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.54E-10, avg # of iterations = 1.6 total cpu time spent up to now is 38.0 secs total energy = -126.88073349 Ry Harris-Foulkes estimate = -126.88073349 Ry estimated scf accuracy < 0.00000002 Ry iteration # 18 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.06E-11, avg # of iterations = 4.0 total cpu time spent up to now is 40.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3219 PWs) bands (ev): -9.2580 -9.2580 -7.7042 -7.7042 -3.5014 -3.5014 -1.8504 -1.8504 4.0653 4.0653 4.1007 4.1007 4.6672 4.6672 4.8336 4.8336 6.2181 6.2181 7.2879 7.2879 7.3024 7.3024 7.3223 7.3223 7.3907 7.3907 9.3810 9.3810 10.1228 10.1228 10.2203 10.2203 11.0285 11.0285 11.8163 11.8163 12.5604 12.5604 12.6849 12.6849 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1406 ( 3215 PWs) bands (ev): -9.2457 -9.2457 -7.7040 -7.7040 -3.6604 -3.6604 -1.5796 -1.5796 3.9438 3.9438 4.0786 4.0786 4.1160 4.1160 4.6467 4.6467 6.7480 6.7480 6.7969 6.7969 7.2724 7.2724 8.0113 8.0113 8.0842 8.0842 9.1804 9.1804 9.9248 9.9248 10.0196 10.0196 11.2980 11.2980 11.8687 11.8687 12.3536 12.3536 12.6154 12.6154 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.2813 ( 3210 PWs) bands (ev): -9.2334 -9.2334 -7.7038 -7.7038 -3.7917 -3.7917 -1.3189 -1.3189 3.3700 3.3700 4.0924 4.0924 4.1320 4.1320 4.6265 4.6265 6.5427 6.5427 6.5863 6.5863 8.4374 8.4374 8.4951 8.4951 8.5059 8.5059 8.5467 8.5467 9.6394 9.6394 9.7330 9.7330 11.6647 11.6647 11.9326 11.9326 12.1906 12.1906 12.5355 12.5355 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1429-0.0000 ( 3217 PWs) bands (ev): -9.1634 -9.1634 -7.7671 -7.7671 -3.3845 -3.3845 -1.7890 -1.7890 4.0594 4.0594 4.1885 4.1885 4.7121 4.7121 4.7287 4.7287 6.2230 6.2230 6.9466 6.9466 7.1680 7.1680 7.3291 7.3291 7.4417 7.4417 9.3718 9.3718 9.5352 9.5352 9.7865 9.7865 11.7030 11.7030 12.3403 12.3403 12.6358 12.6358 12.8395 12.8396 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1429 0.1406 ( 3221 PWs) bands (ev): -9.1532 -9.1532 -7.7670 -7.7670 -3.5155 -3.5155 -1.5729 -1.5729 3.7945 3.7945 4.1948 4.1948 4.4726 4.4726 4.6846 4.6846 6.4413 6.4413 6.5652 6.5652 6.9979 6.9979 7.9075 7.9075 8.0526 8.0526 8.9909 8.9909 9.5911 9.5911 9.8361 9.8361 11.9507 11.9507 12.0895 12.0895 12.4743 12.4743 13.0652 13.0652 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1429-0.2813 ( 3208 PWs) bands (ev): -9.1429 -9.1429 -7.7669 -7.7669 -3.6265 -3.6265 -1.3666 -1.3666 3.4527 3.4527 4.2023 4.2023 4.4088 4.4088 4.6331 4.6331 6.3708 6.3708 6.5397 6.5397 7.3389 7.3389 7.7178 7.7178 8.4538 8.4538 9.2495 9.2495 9.4534 9.4534 9.7685 9.7685 11.9426 11.9426 12.2576 12.2576 12.2792 12.2792 13.1963 13.1963 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2857-0.0000 ( 3213 PWs) bands (ev): -8.9121 -8.9121 -7.9526 -7.9526 -3.0370 -3.0370 -1.7404 -1.7404 3.8060 3.8060 4.4743 4.4743 4.6390 4.6390 4.8655 4.8655 6.1970 6.1970 6.3695 6.3695 7.2528 7.2528 7.3647 7.3647 7.4562 7.4562 8.6395 8.6395 9.0480 9.0480 9.1430 9.1430 12.3934 12.3934 12.7058 12.7058 13.1478 13.1478 13.2420 13.2420 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2857 0.1406 ( 3210 PWs) bands (ev): -8.9064 -8.9064 -7.9529 -7.9529 -3.1050 -3.1050 -1.6399 -1.6399 3.7673 3.7673 4.4655 4.4655 4.6750 4.6750 4.9560 4.9560 5.9505 5.9505 6.0167 6.0167 7.0675 7.0675 7.2129 7.2129 7.7762 7.7762 8.9713 8.9713 9.1447 9.1447 9.5385 9.5385 12.3886 12.3886 12.4855 12.4855 12.7664 12.7664 13.2991 13.2991 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2857-0.2813 ( 3214 PWs) bands (ev): -8.9007 -8.9007 -7.9533 -7.9533 -3.1660 -3.1660 -1.5446 -1.5446 3.7389 3.7389 4.4567 4.4567 4.5738 4.5738 5.1465 5.1465 5.8637 5.8637 5.8856 5.8856 6.5231 6.5231 7.1512 7.1512 8.3818 8.3818 8.6421 8.6421 9.7002 9.7002 9.7807 9.7807 12.0450 12.0450 12.3656 12.3656 13.1926 13.1926 13.4412 13.4412 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4286-0.0000 ( 3211 PWs) bands (ev): -8.5786 -8.5786 -8.2385 -8.2385 -2.5081 -2.5081 -1.9821 -1.9821 3.7652 3.7652 4.2028 4.2028 4.9021 4.9021 5.4690 5.4690 5.5222 5.5222 6.5045 6.5045 6.8027 6.8027 7.2585 7.2585 7.6645 7.6645 8.2786 8.2786 8.8057 8.8057 8.9509 8.9509 12.4762 12.4762 12.8223 12.8223 13.1756 13.1756 13.4050 13.4050 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4286 0.1406 ( 3200 PWs) bands (ev): -8.5769 -8.5769 -8.2387 -8.2387 -2.5213 -2.5213 -1.9581 -1.9581 3.9242 3.9242 4.3703 4.3703 4.8686 4.8686 5.2169 5.2169 5.3920 5.3920 5.9408 5.9408 6.6816 6.6816 7.2794 7.2794 7.9208 7.9208 8.3658 8.3658 9.1656 9.1656 9.2509 9.2509 12.6147 12.6147 12.9273 12.9273 12.9805 12.9805 13.3662 13.3662 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4286-0.2813 ( 3208 PWs) bands (ev): -8.5753 -8.5753 -8.2389 -8.2389 -2.5336 -2.5336 -1.9349 -1.9349 4.2253 4.2253 4.5178 4.5178 4.8369 4.8369 5.1181 5.1181 5.1435 5.1435 5.3220 5.3220 6.6381 6.6381 7.2730 7.2730 8.3105 8.3105 8.3318 8.3318 9.3960 9.3960 9.4873 9.4873 12.4898 12.4898 12.7255 12.7255 13.3162 13.3162 13.4117 13.4117 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1429-0.0000 ( 3231 PWs) bands (ev): -9.0749 -9.0749 -7.8190 -7.8190 -3.2731 -3.2731 -1.7426 -1.7426 3.9211 3.9211 4.5454 4.5454 4.5517 4.5517 4.8054 4.8054 5.9182 5.9182 6.6826 6.6826 7.0839 7.0839 7.3862 7.3862 7.7151 7.7151 8.6978 8.6978 9.3068 9.3068 9.8806 9.8806 12.1587 12.1587 12.6010 12.6010 12.6670 12.6670 13.0639 13.0639 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1429 0.1406 ( 3216 PWs) bands (ev): -9.0664 -9.0664 -7.8189 -7.8189 -3.3787 -3.3787 -1.5721 -1.5721 3.7098 3.7098 4.3985 4.3985 4.5739 4.5739 4.7576 4.7576 6.2364 6.2364 6.5082 6.5082 6.6697 6.6697 7.7536 7.7536 7.7939 7.7939 9.0279 9.0279 9.5120 9.5120 9.5990 9.5990 12.3374 12.3374 12.4422 12.4422 12.5060 12.5060 13.3582 13.3582 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1429-0.2813 ( 3222 PWs) bands (ev): -9.0579 -9.0579 -7.8188 -7.8188 -3.4703 -3.4703 -1.4094 -1.4094 3.4529 3.4529 4.3475 4.3475 4.6457 4.6457 4.6662 4.6662 6.3697 6.3697 6.4095 6.4095 6.7538 6.7538 7.3265 7.3265 8.3064 8.3064 9.0342 9.0342 9.6516 9.6516 9.6807 9.6807 12.0846 12.0846 12.4016 12.4016 12.7628 12.7628 13.4423 13.4423 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2857-0.0000 ( 3209 PWs) bands (ev): -8.8411 -8.8411 -7.9762 -7.9762 -2.9445 -2.9445 -1.7222 -1.7222 3.9331 3.9331 4.1638 4.1638 4.7975 4.7975 5.2723 5.2723 5.4877 5.4877 6.4540 6.4540 6.7915 6.7915 7.4217 7.4217 7.9241 7.9241 8.0212 8.0212 9.1120 9.1120 9.3339 9.3339 12.6334 12.6334 12.7968 12.7968 13.2277 13.2277 13.3266 13.3266 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2857 0.1406 ( 3211 PWs) bands (ev): -8.8364 -8.8364 -7.9763 -7.9763 -2.9929 -2.9929 -1.6435 -1.6435 3.7049 3.7049 4.2997 4.2997 4.8358 4.8358 5.3178 5.3178 5.3882 5.3882 6.5573 6.5573 6.6668 6.6668 6.9684 6.9684 7.7733 7.7733 8.7040 8.7040 9.1901 9.1901 9.3609 9.3609 12.5904 12.5904 12.8341 12.8341 13.0781 13.0781 13.4889 13.4889 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2857-0.2813 ( 3206 PWs) bands (ev): -8.8318 -8.8318 -7.9765 -7.9765 -3.0373 -3.0373 -1.5672 -1.5672 3.5163 3.5163 4.5787 4.5787 4.6370 4.6370 5.3438 5.3438 5.4069 5.4069 6.4775 6.4775 6.6479 6.6479 6.6574 6.6574 8.1523 8.1523 8.5060 8.5060 9.3667 9.3667 9.5013 9.5013 12.5324 12.5324 12.6478 12.6478 13.3896 13.3896 13.7959 13.7960 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4286-0.0000 ( 3198 PWs) bands (ev): -8.5343 -8.5343 -8.2270 -8.2270 -2.4501 -2.4501 -1.9610 -1.9610 3.9705 3.9705 4.3290 4.3290 4.3946 4.3946 5.0508 5.0508 6.1990 6.1990 6.4489 6.4489 6.5109 6.5109 7.0746 7.0746 7.7867 7.7867 7.8763 7.8763 9.0115 9.0115 9.1072 9.1072 12.7168 12.7168 12.8405 12.8405 13.2254 13.2254 13.3697 13.3697 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4286 0.1406 ( 3197 PWs) bands (ev): -8.5330 -8.5330 -8.2271 -8.2271 -2.4509 -2.4509 -1.9363 -1.9363 3.8957 3.8957 4.1470 4.1470 4.6527 4.6527 4.8767 4.8767 6.1750 6.1750 6.4202 6.4202 6.6310 6.6310 6.9607 6.9607 7.7788 7.7788 7.9935 7.9935 8.9320 8.9320 9.1621 9.1621 12.8639 12.8639 13.0641 13.0641 13.3497 13.3497 13.5811 13.5812 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4286-0.2813 ( 3190 PWs) bands (ev): -8.5317 -8.5317 -8.2273 -8.2273 -2.4513 -2.4513 -1.9115 -1.9115 3.7538 3.7538 4.2374 4.2374 4.6741 4.6741 4.7367 4.7367 6.1522 6.1522 6.3667 6.3667 6.6930 6.6930 7.0069 7.0069 7.8505 7.8505 7.9522 7.9522 8.9848 8.9848 9.0590 9.0590 12.9772 12.9772 13.0960 13.0960 13.4173 13.4173 13.8814 13.8814 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2857-0.0000 ( 3215 PWs) bands (ev): -8.6574 -8.6574 -8.0589 -8.0589 -2.6790 -2.6790 -1.7416 -1.7416 3.7458 3.7458 4.6823 4.6823 4.7376 4.7376 5.0306 5.0306 5.2618 5.2618 6.2030 6.2030 6.5633 6.5633 7.4810 7.4810 7.7841 7.7841 7.8109 7.8109 9.1215 9.1215 9.1289 9.1289 12.6318 12.6318 13.3068 13.3068 13.5266 13.5266 13.8132 13.8133 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2857 0.1406 ( 3209 PWs) bands (ev): -8.6551 -8.6551 -8.0589 -8.0589 -2.6846 -2.6846 -1.7011 -1.7011 3.4082 3.4082 4.7076 4.7076 4.8321 4.8321 4.9526 4.9526 5.5826 5.5826 6.2696 6.2696 6.3857 6.3857 7.3419 7.3419 7.7131 7.7131 8.2091 8.2091 8.8608 8.8608 9.0782 9.0782 12.7616 12.7616 13.3626 13.3626 13.5694 13.5694 13.9503 13.9564 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2857-0.2813 ( 3206 PWs) bands (ev): -8.6527 -8.6527 -8.0589 -8.0589 -2.6897 -2.6897 -1.6599 -1.6599 3.1684 3.1684 4.7154 4.7154 4.7362 4.7362 5.0012 5.0012 5.9530 5.9530 6.0797 6.0797 6.7111 6.7111 6.8365 6.8365 8.1023 8.1023 8.3982 8.3982 8.4174 8.4174 8.9949 8.9949 12.9935 12.9935 13.2458 13.2458 13.4838 13.4838 14.1557 14.1557 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4286-0.0000 ( 3204 PWs) bands (ev): -8.4275 -8.4275 -8.2136 -8.2136 -2.2975 -2.2975 -1.9342 -1.9342 3.8979 3.8979 4.2078 4.2078 4.6137 4.6137 5.0548 5.0548 5.6761 5.6761 5.8440 5.8440 7.0188 7.0188 7.4801 7.4801 7.5466 7.5466 7.6626 7.6626 8.7434 8.7434 8.8903 8.8903 12.9135 12.9135 13.1593 13.1593 13.7563 13.7563 14.0434 14.0434 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4286 0.1406 ( 3194 PWs) bands (ev): -8.4268 -8.4268 -8.2136 -8.2136 -2.2730 -2.2730 -1.9062 -1.9062 3.4579 3.4579 3.9632 3.9632 4.8755 4.8755 5.1399 5.1399 5.9025 5.9025 6.0590 6.0590 6.9896 6.9896 7.3992 7.3992 7.6288 7.6288 7.7396 7.7396 8.5352 8.5352 8.6950 8.6950 13.1018 13.1018 13.3833 13.3833 13.8163 13.8163 14.0537 14.0537 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4286-0.2813 ( 3182 PWs) bands (ev): -8.4262 -8.4262 -8.2136 -8.2136 -2.2479 -2.2479 -1.8775 -1.8775 3.1877 3.1877 3.7563 3.7563 4.9364 4.9364 5.1314 5.1314 6.2242 6.2242 6.5656 6.5656 6.8562 6.8562 7.2087 7.2087 7.6307 7.6307 7.7112 7.7112 8.3617 8.3617 8.5750 8.5750 13.3244 13.3244 13.5543 13.5543 13.7218 13.7218 14.2400 14.2400 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4286-0.0000 ( 3172 PWs) bands (ev): -8.3133 -8.3133 -8.2364 -8.2364 -2.1117 -2.1117 -1.9745 -1.9745 3.8634 3.8634 3.9789 3.9789 4.7294 4.7294 4.8681 4.8681 5.7717 5.7717 5.8812 5.8812 7.3246 7.3246 7.5406 7.5406 7.5962 7.5962 7.6226 7.6226 8.2137 8.2137 8.2456 8.2456 13.1793 13.1793 13.2095 13.2095 14.6616 14.6617 14.7517 14.7518 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4286 0.1406 ( 3198 PWs) bands (ev): -8.3131 -8.3131 -8.2364 -8.2364 -2.0734 -2.0734 -1.9398 -1.9398 3.4519 3.4519 3.7772 3.7772 4.6780 4.6780 4.9802 4.9802 5.9653 5.9653 6.0199 6.0199 7.4091 7.4091 7.4842 7.4842 7.7723 7.7723 7.8195 7.8195 8.1400 8.1400 8.1754 8.1754 13.3413 13.3413 13.3810 13.3810 14.3480 14.3480 14.7260 14.7260 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 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 0.4286-0.2813 ( 3208 PWs) bands (ev): -8.3129 -8.3129 -8.2363 -8.2363 -2.0335 -2.0335 -1.9040 -1.9040 3.1770 3.1770 3.5488 3.5488 4.6329 4.6329 5.0021 5.0021 6.1702 6.1702 6.2233 6.2233 7.2830 7.2830 7.5069 7.5069 7.8760 7.8760 8.0014 8.0014 8.0380 8.0380 8.2439 8.2439 13.5587 13.5587 13.6316 13.6316 14.1697 14.1697 14.5850 14.5850 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 10.6429 ev ! total energy = -126.88073349 Ry Harris-Foulkes estimate = -126.88073349 Ry estimated scf accuracy < 7.6E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -11.43861873 Ry hartree contribution = 28.86070768 Ry xc contribution = -38.59470459 Ry ewald contribution = -105.70811786 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 18 iterations Writing output data file ZrSO.save init_run : 0.92s CPU 0.98s WALL ( 1 calls) electrons : 36.85s CPU 37.76s WALL ( 1 calls) Called by init_run: wfcinit : 0.74s CPU 0.77s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 31.59s CPU 32.38s WALL ( 18 calls) sum_band : 4.44s CPU 4.52s WALL ( 18 calls) v_of_rho : 0.03s CPU 0.05s WALL ( 19 calls) v_h : 0.00s CPU 0.00s WALL ( 19 calls) v_xc : 0.02s CPU 0.04s WALL ( 19 calls) newd : 0.73s CPU 0.75s WALL ( 19 calls) mix_rho : 0.05s CPU 0.04s WALL ( 18 calls) Called by c_bands: init_us_2 : 0.10s CPU 0.09s WALL ( 1110 calls) cegterg : 30.08s CPU 30.69s WALL ( 540 calls) Called by sum_band: sum_band:bec : 1.17s CPU 1.19s WALL ( 540 calls) addusdens : 0.41s CPU 0.42s WALL ( 18 calls) Called by *egterg: h_psi : 15.28s CPU 15.64s WALL ( 2485 calls) s_psi : 2.37s CPU 2.40s WALL ( 2485 calls) g_psi : 0.06s CPU 0.05s WALL ( 1915 calls) cdiaghg : 10.23s CPU 10.41s WALL ( 2455 calls) cegterg:over : 0.90s CPU 0.91s WALL ( 1915 calls) cegterg:upda : 0.72s CPU 0.75s WALL ( 1915 calls) cegterg:last : 0.30s CPU 0.29s WALL ( 559 calls) cdiaghg:chol : 0.57s CPU 0.60s WALL ( 2455 calls) cdiaghg:inve : 0.30s CPU 0.30s WALL ( 2455 calls) cdiaghg:para : 0.62s CPU 0.62s WALL ( 4910 calls) Called by h_psi: h_psi:vloc : 12.42s CPU 12.73s WALL ( 2485 calls) h_psi:vnl : 2.79s CPU 2.86s WALL ( 2485 calls) add_vuspsi : 1.39s CPU 1.40s WALL ( 2485 calls) General routines calbec : 1.82s CPU 1.86s WALL ( 3025 calls) fft : 0.11s CPU 0.10s WALL ( 573 calls) ffts : 0.02s CPU 0.02s WALL ( 148 calls) fftw : 13.67s CPU 13.96s WALL ( 293260 calls) interpolate : 0.05s CPU 0.04s WALL ( 148 calls) Parallel routines fft_scatter : 7.09s CPU 7.10s WALL ( 293981 calls) PWSCF : 39.83s CPU 41.69s WALL This run was terminated on: 21: 3:37 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=