Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:38:38 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 28 16 5 1006 441 69 Max 29 17 6 1013 453 77 Sum 1039 595 187 36383 16031 2597 bravais-lattice index = 14 lattice parameter (alat) = 6.7888 a.u. unit-cell volume = 369.9642 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 24.00 number of Kohn-Sham states= 32 kinetic-energy cutoff = 47.0000 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)= 6.788841 celldm(2)= 1.000000 celldm(3)= 1.365344 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 1.365344 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.732416 ) PseudoPot. # 1 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. # 2 for H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Ca read from file: /users/gautes/Pseudo/Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 60bd286d514994a6a955285ae841e6ef Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1169 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 O 6.00 15.99940 O( 1.00) H 1.00 1.00790 H( 1.00) Ca 10.00 40.07800 Ca( 1.00) 12 Sym. Ops., with inversion, found 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 0 -1 0 ) ( 1 1 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 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 1 1 0 ) ( -1 0 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 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 40 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031250 k( 2) = ( 0.0000000 0.0000000 0.1464832), wk = 0.0062500 k( 3) = ( 0.0000000 0.0000000 0.2929664), wk = 0.0062500 k( 4) = ( 0.0000000 0.1443376 -0.0000000), wk = 0.0187500 k( 5) = ( 0.0000000 0.1443376 0.1464832), wk = 0.0187500 k( 6) = ( 0.0000000 0.1443376 0.2929664), wk = 0.0187500 k( 7) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0187500 k( 8) = ( 0.0000000 0.2886751 0.1464832), wk = 0.0187500 k( 9) = ( 0.0000000 0.2886751 0.2929664), wk = 0.0187500 k( 10) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0187500 k( 11) = ( 0.0000000 0.4330127 0.1464832), wk = 0.0187500 k( 12) = ( 0.0000000 0.4330127 0.2929664), wk = 0.0187500 k( 13) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0093750 k( 14) = ( 0.0000000 -0.5773503 0.1464832), wk = 0.0187500 k( 15) = ( 0.0000000 -0.5773503 0.2929664), wk = 0.0187500 k( 16) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0187500 k( 17) = ( 0.1250000 0.2165064 0.1464832), wk = 0.0375000 k( 18) = ( 0.1250000 0.2165064 0.2929664), wk = 0.0375000 k( 19) = ( 0.1250000 0.3608439 -0.0000000), wk = 0.0375000 k( 20) = ( 0.1250000 0.3608439 0.1464832), wk = 0.0375000 k( 21) = ( 0.1250000 0.3608439 0.2929664), wk = 0.0375000 k( 22) = ( 0.1250000 0.5051815 -0.0000000), wk = 0.0375000 k( 23) = ( 0.1250000 0.5051815 0.1464832), wk = 0.0375000 k( 24) = ( 0.1250000 0.5051815 0.2929664), wk = 0.0375000 k( 25) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0187500 k( 26) = ( 0.2500000 0.4330127 0.1464832), wk = 0.0375000 k( 27) = ( 0.2500000 0.4330127 0.2929664), wk = 0.0375000 k( 28) = ( 0.2500000 0.5773503 -0.0000000), wk = 0.0187500 k( 29) = ( 0.2500000 0.5773503 0.1464832), wk = 0.0375000 k( 30) = ( 0.2500000 0.5773503 0.2929664), wk = 0.0375000 k( 31) = ( 0.0000000 0.1443376 -0.1464832), wk = 0.0187500 k( 32) = ( 0.0000000 0.1443376 -0.2929664), wk = 0.0187500 k( 33) = ( 0.0000000 0.2886751 -0.1464832), wk = 0.0187500 k( 34) = ( 0.0000000 0.2886751 -0.2929664), wk = 0.0187500 k( 35) = ( 0.0000000 0.4330127 -0.1464832), wk = 0.0187500 k( 36) = ( 0.0000000 0.4330127 -0.2929664), wk = 0.0187500 k( 37) = ( -0.1250000 0.3608439 -0.1464832), wk = 0.0375000 k( 38) = ( -0.1250000 0.3608439 -0.2929664), wk = 0.0375000 k( 39) = ( -0.1250000 0.5051815 -0.1464832), wk = 0.0375000 k( 40) = ( -0.1250000 0.5051815 -0.2929664), wk = 0.0375000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031250 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0062500 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0062500 k( 4) = ( 0.0000000 0.1250000 -0.0000000), wk = 0.0187500 k( 5) = ( 0.0000000 0.1250000 0.2000000), wk = 0.0187500 k( 6) = ( 0.0000000 0.1250000 0.4000000), wk = 0.0187500 k( 7) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0187500 k( 8) = ( 0.0000000 0.2500000 0.2000000), wk = 0.0187500 k( 9) = ( 0.0000000 0.2500000 0.4000000), wk = 0.0187500 k( 10) = ( 0.0000000 0.3750000 0.0000000), wk = 0.0187500 k( 11) = ( 0.0000000 0.3750000 0.2000000), wk = 0.0187500 k( 12) = ( 0.0000000 0.3750000 0.4000000), wk = 0.0187500 k( 13) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0093750 k( 14) = ( 0.0000000 -0.5000000 0.2000000), wk = 0.0187500 k( 15) = ( 0.0000000 -0.5000000 0.4000000), wk = 0.0187500 k( 16) = ( 0.1250000 0.1250000 -0.0000000), wk = 0.0187500 k( 17) = ( 0.1250000 0.1250000 0.2000000), wk = 0.0375000 k( 18) = ( 0.1250000 0.1250000 0.4000000), wk = 0.0375000 k( 19) = ( 0.1250000 0.2500000 0.0000000), wk = 0.0375000 k( 20) = ( 0.1250000 0.2500000 0.2000000), wk = 0.0375000 k( 21) = ( 0.1250000 0.2500000 0.4000000), wk = 0.0375000 k( 22) = ( 0.1250000 0.3750000 -0.0000000), wk = 0.0375000 k( 23) = ( 0.1250000 0.3750000 0.2000000), wk = 0.0375000 k( 24) = ( 0.1250000 0.3750000 0.4000000), wk = 0.0375000 k( 25) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0187500 k( 26) = ( 0.2500000 0.2500000 0.2000000), wk = 0.0375000 k( 27) = ( 0.2500000 0.2500000 0.4000000), wk = 0.0375000 k( 28) = ( 0.2500000 0.3750000 -0.0000000), wk = 0.0187500 k( 29) = ( 0.2500000 0.3750000 0.2000000), wk = 0.0375000 k( 30) = ( 0.2500000 0.3750000 0.4000000), wk = 0.0375000 k( 31) = ( 0.0000000 0.1250000 -0.2000000), wk = 0.0187500 k( 32) = ( 0.0000000 0.1250000 -0.4000000), wk = 0.0187500 k( 33) = ( 0.0000000 0.2500000 -0.2000000), wk = 0.0187500 k( 34) = ( 0.0000000 0.2500000 -0.4000000), wk = 0.0187500 k( 35) = ( 0.0000000 0.3750000 -0.2000000), wk = 0.0187500 k( 36) = ( 0.0000000 0.3750000 -0.4000000), wk = 0.0187500 k( 37) = ( -0.1250000 0.3750000 -0.2000000), wk = 0.0375000 k( 38) = ( -0.1250000 0.3750000 -0.4000000), wk = 0.0375000 k( 39) = ( -0.1250000 0.5000000 -0.2000000), wk = 0.0375000 k( 40) = ( -0.1250000 0.5000000 -0.4000000), wk = 0.0375000 Dense grid: 36383 G-vectors FFT dimensions: ( 40, 40, 54) Smooth grid: 16031 G-vectors FFT dimensions: ( 30, 30, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.06 Mb ( 116, 32) NL pseudopotentials 0.06 Mb ( 58, 66) Each V/rho on FFT grid 0.05 Mb ( 3200) Each G-vector array 0.01 Mb ( 1013) G-vector shells 0.00 Mb ( 452) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.23 Mb ( 116, 128) Each subspace H/S matrix 0.02 Mb ( 32, 32) Each matrix 0.06 Mb ( 66, 2, 32) Arrays for rho mixing 0.39 Mb ( 3200, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 23.99512, renormalised to 24.00000 Starting wfc are 36 randomized atomic wfcs total cpu time spent up to now is 2.2 secs per-process dynamical memory: 24.0 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 8.0 total cpu time spent up to now is 5.4 secs total energy = -142.06043303 Ry Harris-Foulkes estimate = -142.89894720 Ry estimated scf accuracy < 1.15116600 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.80E-03, avg # of iterations = 5.1 total cpu time spent up to now is 7.8 secs total energy = -142.26878434 Ry Harris-Foulkes estimate = -143.02537709 Ry estimated scf accuracy < 1.66328458 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.80E-03, avg # of iterations = 3.3 total cpu time spent up to now is 9.5 secs total energy = -142.41430856 Ry Harris-Foulkes estimate = -142.47420113 Ry estimated scf accuracy < 0.11230221 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.68E-04, avg # of iterations = 5.3 total cpu time spent up to now is 12.2 secs total energy = -142.59685209 Ry Harris-Foulkes estimate = -142.68474399 Ry estimated scf accuracy < 0.25403252 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.68E-04, avg # of iterations = 1.6 total cpu time spent up to now is 13.6 secs total energy = -142.61055715 Ry Harris-Foulkes estimate = -142.60845687 Ry estimated scf accuracy < 0.07150867 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.98E-04, avg # of iterations = 1.6 total cpu time spent up to now is 14.9 secs total energy = -142.59143540 Ry Harris-Foulkes estimate = -142.61372545 Ry estimated scf accuracy < 0.07144745 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.98E-04, avg # of iterations = 3.8 total cpu time spent up to now is 16.9 secs total energy = -142.61282807 Ry Harris-Foulkes estimate = -142.61266079 Ry estimated scf accuracy < 0.00085028 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 3.54E-06, avg # of iterations = 11.3 total cpu time spent up to now is 20.4 secs total energy = -142.61406596 Ry Harris-Foulkes estimate = -142.61439435 Ry estimated scf accuracy < 0.00232397 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 3.54E-06, avg # of iterations = 3.6 total cpu time spent up to now is 22.1 secs total energy = -142.61344562 Ry Harris-Foulkes estimate = -142.61409748 Ry estimated scf accuracy < 0.00144866 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 3.54E-06, avg # of iterations = 6.8 total cpu time spent up to now is 25.2 secs total energy = -142.61420547 Ry Harris-Foulkes estimate = -142.61504202 Ry estimated scf accuracy < 0.00510181 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.54E-06, avg # of iterations = 1.3 total cpu time spent up to now is 26.5 secs total energy = -142.61411342 Ry Harris-Foulkes estimate = -142.61426590 Ry estimated scf accuracy < 0.00342204 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.54E-06, avg # of iterations = 2.3 total cpu time spent up to now is 28.2 secs total energy = -142.61448888 Ry Harris-Foulkes estimate = -142.61423904 Ry estimated scf accuracy < 0.00209102 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.54E-06, avg # of iterations = 1.0 total cpu time spent up to now is 29.6 secs total energy = -142.61463599 Ry Harris-Foulkes estimate = -142.61450498 Ry estimated scf accuracy < 0.00280377 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.54E-06, avg # of iterations = 1.0 total cpu time spent up to now is 30.9 secs total energy = -142.61297251 Ry Harris-Foulkes estimate = -142.61464716 Ry estimated scf accuracy < 0.00328348 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.54E-06, avg # of iterations = 4.9 total cpu time spent up to now is 33.4 secs total energy = -142.61389978 Ry Harris-Foulkes estimate = -142.61402598 Ry estimated scf accuracy < 0.00121299 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.54E-06, avg # of iterations = 1.0 total cpu time spent up to now is 34.7 secs total energy = -142.61370698 Ry Harris-Foulkes estimate = -142.61390438 Ry estimated scf accuracy < 0.00093040 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.54E-06, avg # of iterations = 1.0 total cpu time spent up to now is 35.9 secs total energy = -142.61357155 Ry Harris-Foulkes estimate = -142.61373220 Ry estimated scf accuracy < 0.00041209 Ry iteration # 18 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.72E-06, avg # of iterations = 3.3 total cpu time spent up to now is 37.7 secs total energy = -142.61368615 Ry Harris-Foulkes estimate = -142.61369136 Ry estimated scf accuracy < 0.00001697 Ry iteration # 19 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.07E-08, avg # of iterations = 4.7 total cpu time spent up to now is 40.0 secs total energy = -142.61369138 Ry Harris-Foulkes estimate = -142.61369432 Ry estimated scf accuracy < 0.00000452 Ry iteration # 20 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.88E-08, avg # of iterations = 3.9 total cpu time spent up to now is 42.1 secs total energy = -142.61369262 Ry Harris-Foulkes estimate = -142.61369474 Ry estimated scf accuracy < 0.00000635 Ry iteration # 21 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.88E-08, avg # of iterations = 1.0 total cpu time spent up to now is 43.4 secs total energy = -142.61369163 Ry Harris-Foulkes estimate = -142.61369285 Ry estimated scf accuracy < 0.00000215 Ry iteration # 22 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.97E-09, avg # of iterations = 3.2 total cpu time spent up to now is 45.3 secs total energy = -142.61369305 Ry Harris-Foulkes estimate = -142.61369324 Ry estimated scf accuracy < 0.00000122 Ry iteration # 23 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.07E-09, avg # of iterations = 1.0 total cpu time spent up to now is 46.5 secs total energy = -142.61369286 Ry Harris-Foulkes estimate = -142.61369306 Ry estimated scf accuracy < 0.00000081 Ry iteration # 24 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.37E-09, avg # of iterations = 1.9 total cpu time spent up to now is 47.9 secs total energy = -142.61369286 Ry Harris-Foulkes estimate = -142.61369291 Ry estimated scf accuracy < 0.00000021 Ry iteration # 25 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.81E-10, avg # of iterations = 3.7 total cpu time spent up to now is 49.8 secs total energy = -142.61369290 Ry Harris-Foulkes estimate = -142.61369290 Ry estimated scf accuracy < 0.00000002 Ry iteration # 26 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.13E-11, avg # of iterations = 3.8 total cpu time spent up to now is 51.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2043 PWs) bands (ev): -34.2083 -34.2083 -15.8591 -15.8591 -15.2061 -15.2061 -14.9820 -14.9820 -14.8352 -14.8352 -13.6535 -13.6535 -2.6712 -2.6712 -0.7655 -0.7655 1.7472 1.7472 1.7655 1.7655 2.8440 2.8440 2.8706 2.8706 7.2196 7.2196 10.5212 10.5214 10.8728 10.8749 11.6317 11.6320 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1465 ( 2042 PWs) bands (ev): -34.2082 -34.2082 -15.9108 -15.9108 -15.2131 -15.2131 -14.9818 -14.9818 -14.7087 -14.7087 -13.7262 -13.7262 -2.5368 -2.5368 -0.9826 -0.9826 1.7911 1.7911 1.8095 1.8095 2.7850 2.7850 2.8113 2.8113 7.6116 7.6116 10.4458 10.4459 10.8193 10.8196 10.8222 11.7200 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2930 ( 2012 PWs) bands (ev): -34.2080 -34.2080 -15.9818 -15.9818 -15.2186 -15.2186 -14.9814 -14.9814 -14.4768 -14.4768 -13.8887 -13.8887 -2.1974 -2.1974 -1.4470 -1.4470 1.8749 1.8749 1.8934 1.8934 2.6771 2.6771 2.7029 2.7029 8.4388 8.4388 10.2707 10.2707 10.7366 10.7366 10.7396 10.7396 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.0000 ( 2027 PWs) bands (ev): -34.2027 -34.2027 -15.8211 -15.8211 -15.4129 -15.4129 -15.0875 -15.0875 -14.5236 -14.5236 -13.7249 -13.7249 -2.5521 -2.5521 -0.8659 -0.8659 1.7843 1.7843 1.8040 1.8040 2.5096 2.5096 2.7880 2.7880 7.6727 7.6727 10.2988 10.2988 10.5362 10.5362 11.0199 11.0199 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.1465 ( 2026 PWs) bands (ev): -34.2026 -34.2026 -15.8700 -15.8700 -15.3884 -15.3884 -15.0805 -15.0805 -14.4392 -14.4392 -13.7952 -13.7952 -2.4304 -2.4304 -1.0771 -1.0771 1.7865 1.7865 1.8958 1.8958 2.5697 2.5697 2.6621 2.6621 7.9940 7.9940 10.1514 10.1514 10.7730 10.7730 11.0015 11.0015 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.2930 ( 2018 PWs) bands (ev): -34.2024 -34.2024 -15.9296 -15.9296 -15.3650 -15.3650 -15.0722 -15.0722 -14.2650 -14.2650 -13.9453 -13.9453 -2.1279 -2.1279 -1.5220 -1.5220 1.8875 1.8875 1.9548 1.9548 2.5448 2.5448 2.5904 2.5904 8.6240 8.6240 10.2186 10.2186 10.7064 10.7065 10.9205 11.7535 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 2031 PWs) bands (ev): -34.1891 -34.1891 -15.8570 -15.8570 -15.5696 -15.5696 -15.1203 -15.1203 -14.2343 -14.2343 -13.8684 -13.8684 -2.2512 -2.2512 -1.0994 -1.0994 1.6983 1.6983 1.9085 1.9085 1.9921 1.9921 2.6148 2.6148 8.6036 8.6036 9.7921 9.7921 10.5816 10.5816 11.3944 11.3944 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.1465 ( 2016 PWs) bands (ev): -34.1890 -34.1890 -15.8806 -15.8806 -15.5553 -15.5553 -15.1187 -15.1187 -14.1181 -14.1181 -13.9802 -13.9802 -2.1391 -2.1391 -1.2984 -1.2984 1.7587 1.7587 2.0356 2.0356 2.0525 2.0525 2.4403 2.4403 8.8652 8.8652 9.7034 9.7034 10.9981 10.9981 11.4031 11.4031 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.2930 ( 2015 PWs) bands (ev): -34.1889 -34.1889 -15.8749 -15.8749 -15.5702 -15.5702 -15.1197 -15.1197 -14.1326 -14.1326 -13.9540 -13.9540 -1.9266 -1.9266 -1.6836 -1.6836 1.9052 1.9052 2.0262 2.0262 2.1264 2.1264 2.4617 2.4617 9.2056 9.2056 9.9210 9.9210 10.9709 10.9709 11.3443 11.3443 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.0000 ( 1997 PWs) bands (ev): -34.1754 -34.1754 -16.0553 -16.0553 -15.4300 -15.4300 -15.1257 -15.1257 -14.3077 -14.3077 -13.8056 -13.8056 -1.9008 -1.9008 -1.3568 -1.3568 1.1904 1.1904 2.0032 2.0032 2.0541 2.0541 2.4110 2.4110 9.0966 9.0966 9.8934 9.8934 10.7692 10.7692 11.8164 11.8164 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330 0.1465 ( 2013 PWs) bands (ev): -34.1754 -34.1754 -16.0542 -16.0542 -15.4308 -15.4308 -15.1255 -15.1255 -14.2911 -14.2911 -13.8274 -13.8274 -1.7870 -1.7870 -1.5497 -1.5497 1.3588 1.3588 1.9451 1.9451 2.1797 2.1797 2.2677 2.2677 9.2371 9.2371 9.9459 9.9459 11.3806 11.3806 11.8252 11.8252 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330 0.2930 ( 2019 PWs) bands (ev): -34.1753 -34.1753 -16.0260 -16.0260 -15.4476 -15.4476 -15.1298 -15.1298 -14.3798 -14.3798 -13.7440 -13.7440 -1.8388 -1.8388 -1.6728 -1.6728 1.6778 1.6778 1.9034 1.9034 1.9908 1.9908 2.4597 2.4597 9.6909 9.6909 10.0456 10.0456 11.4385 11.4385 11.7891 11.7892 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 1992 PWs) bands (ev): -34.1698 -34.1698 -16.1353 -16.1353 -15.3523 -15.3523 -15.1017 -15.1017 -14.4304 -14.4304 -13.7343 -13.7343 -1.6147 -1.6147 -1.5979 -1.5979 0.9790 0.9790 2.0309 2.0309 2.1945 2.1945 2.2466 2.2466 9.0182 9.0182 10.3236 10.3236 10.9366 10.9366 12.0117 12.4325 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.1465 ( 2006 PWs) bands (ev): -34.1697 -34.1697 -16.1215 -16.1215 -15.3532 -15.3532 -15.1026 -15.1026 -14.4785 -14.4785 -13.6991 -13.6991 -1.7902 -1.7902 -1.5249 -1.5249 1.1475 1.1475 2.0200 2.0200 2.0339 2.0339 2.4101 2.4101 9.2397 9.2397 10.4148 10.4148 11.0246 11.0246 11.9978 11.9978 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2930 ( 2020 PWs) bands (ev): -34.1696 -34.1696 -16.0985 -16.0985 -15.3544 -15.3544 -15.1038 -15.1038 -14.5507 -14.5507 -13.6490 -13.6490 -1.9487 -1.9487 -1.5205 -1.5205 1.4707 1.4707 1.9176 1.9176 1.9437 1.9437 2.5262 2.5262 9.6583 9.6583 10.7014 10.7014 11.3113 11.3113 12.1379 12.1382 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.0000 ( 2027 PWs) bands (ev): -34.1931 -34.1931 -15.7976 -15.7976 -15.5902 -15.5902 -15.1248 -15.1248 -14.2689 -14.2689 -13.8452 -13.8452 -2.3429 -2.3429 -1.0307 -1.0307 1.8342 1.8342 1.8557 1.8557 2.0350 2.0350 2.6682 2.6682 8.3569 8.3569 10.0239 10.0239 10.3520 10.3520 11.3615 11.3615 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165 0.1465 ( 2013 PWs) bands (ev): -34.1930 -34.1930 -15.8183 -15.8183 -15.5791 -15.5791 -15.1239 -15.1239 -14.2256 -14.2256 -13.8800 -13.8800 -2.2625 -2.2625 -1.2180 -1.2180 1.8027 1.8027 1.9909 1.9909 2.0986 2.0986 2.6182 2.6182 8.5499 8.5499 10.0134 10.0134 10.5793 10.5793 11.3140 11.3140 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165 0.2930 ( 2021 PWs) bands (ev): -34.1928 -34.1928 -15.8482 -15.8482 -15.5645 -15.5645 -15.1225 -15.1225 -14.1240 -14.1240 -13.9686 -13.9686 -2.0306 -2.0306 -1.6070 -1.6070 1.8724 1.8724 2.0252 2.0252 2.2596 2.2596 2.5248 2.5248 8.9551 8.9551 10.2255 10.2255 10.6238 10.6238 11.2241 11.2241 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.0000 ( 2015 PWs) bands (ev): -34.1795 -34.1795 -15.9457 -15.9457 -15.5385 -15.5385 -15.1705 -15.1705 -14.1311 -14.1311 -13.9167 -13.9167 -2.0246 -2.0246 -1.2654 -1.2654 1.4576 1.4576 1.8742 1.8742 1.9422 1.9422 2.5358 2.5358 9.1808 9.1808 9.7952 9.7952 10.3797 10.3797 11.7720 11.7720 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608 0.1465 ( 2009 PWs) bands (ev): -34.1794 -34.1794 -15.9443 -15.9443 -15.5409 -15.5409 -15.1706 -15.1706 -14.0967 -14.0967 -13.9528 -13.9528 -1.9481 -1.9481 -1.4311 -1.4311 1.6094 1.6094 1.8088 1.8088 2.1161 2.1161 2.3829 2.3829 9.3632 9.3632 9.7708 9.7708 10.7942 10.7942 11.7872 11.7872 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608 0.2930 ( 2018 PWs) bands (ev): -34.1793 -34.1793 -15.9166 -15.9166 -15.5671 -15.5671 -15.1730 -15.1730 -14.1940 -14.1940 -13.8543 -13.8543 -1.8184 -1.8184 -1.7258 -1.7258 1.7808 1.7808 1.9086 1.9086 2.1644 2.1644 2.3108 2.3108 9.7191 9.7191 9.9636 9.9636 10.9594 10.9594 11.6158 11.6158 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052-0.0000 ( 2003 PWs) bands (ev): -34.1698 -34.1698 -16.0701 -16.0701 -15.4316 -15.4316 -15.1940 -15.1940 -14.2644 -14.2644 -13.7933 -13.7933 -1.7278 -1.7278 -1.4913 -1.4913 1.1036 1.1036 1.8552 1.8552 2.0338 2.0338 2.4582 2.4582 9.2636 9.2636 10.1630 10.1630 10.6506 10.6506 12.0188 12.0188 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052 0.1465 ( 2007 PWs) bands (ev): -34.1697 -34.1697 -16.0626 -16.0626 -15.4309 -15.4309 -15.1956 -15.1956 -14.2818 -14.2818 -13.7863 -13.7863 -1.6839 -1.6839 -1.6139 -1.6139 1.2635 1.2635 1.8168 1.8168 2.1105 2.1105 2.3675 2.3675 9.4267 9.4267 10.2523 10.2523 11.0493 11.0493 12.0460 12.0460 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052 0.2930 ( 2016 PWs) bands (ev): -34.1697 -34.1697 -16.0392 -16.0392 -15.4370 -15.4370 -15.2006 -15.2006 -14.3513 -14.3513 -13.7319 -13.7319 -1.8477 -1.8477 -1.5943 -1.5943 1.5720 1.5720 1.7979 1.7979 2.0553 2.0553 2.3561 2.3561 9.8532 9.8532 10.5570 10.5570 11.4546 11.4546 11.8567 11.8567 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 1993 PWs) bands (ev): -34.1698 -34.1698 -15.9745 -15.9745 -15.5692 -15.5692 -15.2302 -15.2302 -14.0675 -14.0675 -13.9109 -13.9109 -1.7796 -1.7796 -1.4458 -1.4458 1.2893 1.2893 1.7492 1.7492 1.8291 1.8291 2.5842 2.5842 9.6762 9.6762 9.9896 9.9896 10.2519 10.2519 11.9904 11.9905 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.1465 ( 2012 PWs) bands (ev): -34.1698 -34.1698 -15.9621 -15.9621 -15.5738 -15.5738 -15.2325 -15.2325 -14.1153 -14.1153 -13.8722 -13.8722 -1.7893 -1.7893 -1.5174 -1.5174 1.4172 1.4172 1.7611 1.7611 1.9038 1.9038 2.4830 2.4830 9.8823 9.8823 10.1044 10.1044 10.4794 10.4794 11.9468 11.9469 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.2930 ( 2009 PWs) bands (ev): -34.1697 -34.1697 -15.9409 -15.9409 -15.5821 -15.5821 -15.2357 -15.2357 -14.1712 -14.1712 -13.8312 -13.8312 -1.7908 -1.7908 -1.6393 -1.6393 1.6187 1.6187 1.8963 1.8963 2.0049 2.0049 2.2211 2.2211 10.2874 10.2874 10.4798 10.4798 10.8523 10.8523 11.6648 11.6648 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774-0.0000 ( 2004 PWs) bands (ev): -34.1658 -34.1658 -15.9635 -15.9635 -15.6216 -15.6216 -15.2378 -15.2378 -14.0748 -14.0748 -13.8746 -13.8746 -1.6235 -1.6235 -1.5752 -1.5752 1.2336 1.2336 1.6976 1.6976 1.7599 1.7599 2.6261 2.6261 9.6924 9.6924 10.1697 10.1697 10.4171 10.4171 12.0630 12.0631 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774 0.1465 ( 2002 PWs) bands (ev): -34.1657 -34.1657 -15.9554 -15.9554 -15.6190 -15.6190 -15.2398 -15.2398 -14.0977 -14.0977 -13.8657 -13.8657 -1.6786 -1.6786 -1.5836 -1.5836 1.3609 1.3609 1.7163 1.7163 1.8176 1.8176 2.5060 2.5060 9.9404 9.9404 10.3362 10.3362 10.6270 10.6270 12.0171 12.0171 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774 0.2930 ( 1998 PWs) bands (ev): -34.1657 -34.1657 -15.9421 -15.9421 -15.6147 -15.6147 -15.2430 -15.2430 -14.1314 -14.1314 -13.8549 -13.8549 -1.7500 -1.7500 -1.6107 -1.6107 1.6413 1.6413 1.7498 1.7498 1.9356 1.9356 2.2047 2.2047 10.3862 10.3862 10.8787 10.8787 11.0860 11.0860 11.9141 11.9141 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.1465 ( 2026 PWs) bands (ev): -34.2026 -34.2026 -15.8631 -15.8631 -15.3930 -15.3930 -15.0819 -15.0819 -14.4559 -14.4559 -13.7779 -13.7779 -2.4445 -2.4445 -1.0728 -1.0728 1.7861 1.7861 1.8986 1.8986 2.4574 2.4574 2.8038 2.8038 7.9467 7.9467 10.3308 10.3308 10.5945 10.5945 10.9483 10.9483 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.2930 ( 2018 PWs) bands (ev): -34.2024 -34.2024 -15.9263 -15.9263 -15.3670 -15.3670 -15.0729 -15.0729 -14.2853 -14.2853 -13.9247 -13.9247 -2.1442 -2.1442 -1.5115 -1.5115 1.8694 1.8694 1.9759 1.9759 2.4570 2.4570 2.6923 2.6923 8.5863 8.5863 10.3623 10.3623 10.5935 10.5937 10.8885 11.8110 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.1465 ( 2016 PWs) bands (ev): -34.1890 -34.1890 -15.8311 -15.8311 -15.5993 -15.5993 -15.1223 -15.1223 -14.2786 -14.2786 -13.8143 -13.8143 -2.2338 -2.2338 -1.2514 -1.2514 1.8245 1.8245 1.8369 1.8369 2.0531 2.0531 2.7035 2.7035 8.6764 8.6764 10.0877 10.0877 10.4583 10.4583 11.3290 11.3290 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.2930 ( 2015 PWs) bands (ev): -34.1889 -34.1889 -15.8441 -15.8441 -15.5978 -15.5978 -15.1218 -15.1218 -14.2369 -14.2369 -13.8462 -13.8462 -2.0534 -2.0534 -1.5846 -1.5846 1.8834 1.8834 1.9853 1.9853 2.0952 2.0952 2.6325 2.6325 9.0393 9.0393 10.2709 10.2709 10.6150 10.6150 11.2993 11.2993 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.1465 ( 2013 PWs) bands (ev): -34.1754 -34.1754 -16.0277 -16.0277 -15.4471 -15.4471 -15.1305 -15.1305 -14.3972 -14.3972 -13.7176 -13.7176 -2.0063 -2.0063 -1.3912 -1.3912 1.3392 1.3392 1.9163 1.9163 2.0796 2.0796 2.5617 2.5617 9.3293 9.3293 10.0208 10.0208 10.5438 10.5438 11.7736 11.7737 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.2930 ( 2019 PWs) bands (ev): -34.1753 -34.1753 -16.0081 -16.0081 -15.4595 -15.4595 -15.1331 -15.1331 -14.4333 -14.4333 -13.6876 -13.6876 -2.0069 -2.0069 -1.5402 -1.5402 1.6134 1.6134 1.8908 1.8908 2.0376 2.0376 2.5785 2.5785 9.6635 9.6635 10.2189 10.2189 10.8425 10.8425 11.7571 11.7571 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1250 0.3608-0.1465 ( 2009 PWs) bands (ev): -34.1794 -34.1794 -15.9189 -15.9189 -15.5631 -15.5631 -15.1729 -15.1729 -14.2198 -14.2198 -13.8255 -13.8255 -2.0441 -2.0441 -1.3699 -1.3699 1.5680 1.5680 1.8623 1.8623 2.0203 2.0203 2.5535 2.5535 9.2960 9.2960 10.0343 10.0343 10.3459 10.3459 11.6871 11.6871 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1250 0.3608-0.2930 ( 2018 PWs) bands (ev): -34.1793 -34.1793 -15.8984 -15.8984 -15.5834 -15.5834 -15.1744 -15.1744 -14.2453 -14.2453 -13.8002 -13.8002 -1.9564 -1.9564 -1.6083 -1.6083 1.7276 1.7276 1.9539 1.9539 2.0838 2.0838 2.4516 2.4516 9.5922 9.5922 10.2546 10.2546 10.6301 10.6301 11.5845 11.5845 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1250 0.5052-0.1465 ( 2007 PWs) bands (ev): -34.1697 -34.1697 -16.0517 -16.0517 -15.4382 -15.4382 -15.1978 -15.1978 -14.3259 -14.3259 -13.7400 -13.7400 -1.8483 -1.8483 -1.4756 -1.4756 1.2498 1.2498 1.8661 1.8661 2.0233 2.0233 2.4786 2.4786 9.5261 9.5261 10.3340 10.3340 10.5901 10.5901 11.8919 11.8919 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1250 0.5052-0.2930 ( 2016 PWs) bands (ev): -34.1697 -34.1697 -16.0320 -16.0320 -15.4421 -15.4421 -15.2019 -15.2019 -14.3740 -14.3740 -13.7077 -13.7077 -1.9171 -1.9171 -1.5404 -1.5404 1.5331 1.5331 1.8460 1.8460 2.0259 2.0259 2.4124 2.4124 9.9036 9.9036 10.7983 10.7983 10.8535 10.8535 11.7256 11.7256 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.6228 ev ! total energy = -142.61369290 Ry Harris-Foulkes estimate = -142.61369290 Ry estimated scf accuracy < 5.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -66.11778405 Ry hartree contribution = 42.65028885 Ry xc contribution = -28.83480097 Ry ewald contribution = -90.31139672 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 26 iterations Writing output data file CaxHOx2.save init_run : 0.62s CPU 0.80s WALL ( 1 calls) electrons : 45.70s CPU 49.42s WALL ( 1 calls) Called by init_run: wfcinit : 0.46s CPU 0.54s WALL ( 1 calls) potinit : 0.01s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 38.94s CPU 42.30s WALL ( 26 calls) sum_band : 6.01s CPU 6.14s WALL ( 26 calls) v_of_rho : 0.04s CPU 0.06s WALL ( 27 calls) v_h : 0.00s CPU 0.01s WALL ( 27 calls) v_xc : 0.04s CPU 0.06s WALL ( 27 calls) newd : 0.60s CPU 0.62s WALL ( 27 calls) mix_rho : 0.06s CPU 0.05s WALL ( 26 calls) Called by c_bands: init_us_2 : 0.11s CPU 0.11s WALL ( 2120 calls) cegterg : 38.00s CPU 38.84s WALL ( 1040 calls) Called by sum_band: sum_band:bec : 1.20s CPU 1.20s WALL ( 1040 calls) addusdens : 0.40s CPU 0.40s WALL ( 26 calls) Called by *egterg: h_psi : 21.69s CPU 22.40s WALL ( 4664 calls) s_psi : 0.60s CPU 0.62s WALL ( 4664 calls) g_psi : 0.04s CPU 0.04s WALL ( 3584 calls) cdiaghg : 13.40s CPU 13.55s WALL ( 4624 calls) cegterg:over : 0.81s CPU 0.87s WALL ( 3584 calls) cegterg:upda : 0.68s CPU 0.62s WALL ( 3584 calls) cegterg:last : 0.32s CPU 0.31s WALL ( 1108 calls) cdiaghg:chol : 0.65s CPU 0.70s WALL ( 4624 calls) cdiaghg:inve : 0.27s CPU 0.27s WALL ( 4624 calls) cdiaghg:para : 0.75s CPU 0.85s WALL ( 9248 calls) Called by h_psi: h_psi:vloc : 20.02s CPU 20.66s WALL ( 4664 calls) h_psi:vnl : 1.64s CPU 1.71s WALL ( 4664 calls) add_vuspsi : 0.79s CPU 0.80s WALL ( 4664 calls) General routines calbec : 1.15s CPU 1.19s WALL ( 5704 calls) fft : 0.12s CPU 0.14s WALL ( 821 calls) ffts : 0.01s CPU 0.02s WALL ( 212 calls) fftw : 22.50s CPU 23.24s WALL ( 422912 calls) interpolate : 0.06s CPU 0.06s WALL ( 212 calls) Parallel routines fft_scatter : 9.78s CPU 10.13s WALL ( 423945 calls) PWSCF : 48.32s CPU 54.28s WALL This run was terminated on: 16:39:32 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=