Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 18:27: 4 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 60 40 11 1848 1008 155 Max 61 41 12 1851 1026 159 Sum 2173 1459 421 66539 36661 5673 bravais-lattice index = 14 lattice parameter (alat) = 10.7166 a.u. unit-cell volume = 870.2812 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 32.00 number of Kohn-Sham states= 40 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 274.0000 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)= 10.716629 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 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) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 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 PseudoPot. # 2 for Al read from file: /users/gautes/Pseudo/Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d344aa71f13a435d235890da883ec65e Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1135 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 Ca 10.00 40.07800 Ca( 1.00) Al 3.00 26.98150 Al( 1.00) 12 Sym. Ops., with inversion, found (10 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.0000000 ) ( 1 -1 0 ) ( 0.5000000 ) ( 1 0 -1 ) ( 0.5000000 ) cart. s( 2) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( -1 0 1 ) ( 0.0000000 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.5000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 -1 0 ) ( 0.5000000 ) ( 0 -1 1 ) ( 0.0000000 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) f =( 0.2500000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.4330127 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.5000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( -0.2886751 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 1 -1 ) ( 0.5000000 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) f =( -0.2500000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.1443376 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( -1 1 0 ) ( 0.0000000 ) ( -1 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -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 = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 1 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( -0.2886751 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 1 0 ) ( 0.0000000 ) ( 0 1 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) f =( 0.7500000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.1443376 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 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) = ( 1 -1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 -1 1 ) ( 0.0000000 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.2500000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.4330127 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) 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= 19 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2449490), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4898979), wk = 0.0160000 k( 4) = ( 0.0000000 0.2309401 -0.0816497), wk = 0.0480000 k( 5) = ( 0.0000000 0.2309401 0.1632993), wk = 0.0480000 k( 6) = ( 0.0000000 0.2309401 0.4082483), wk = 0.0480000 k( 7) = ( 0.0000000 0.2309401 -0.5715476), wk = 0.0480000 k( 8) = ( 0.0000000 0.2309401 -0.3265986), wk = 0.0480000 k( 9) = ( 0.0000000 0.4618802 -0.1632993), wk = 0.0480000 k( 10) = ( 0.0000000 0.4618802 0.0816497), wk = 0.0480000 k( 11) = ( 0.0000000 0.4618802 0.3265986), wk = 0.0480000 k( 12) = ( 0.0000000 0.4618802 -0.6531973), wk = 0.0480000 k( 13) = ( 0.0000000 0.4618802 -0.4082483), wk = 0.0480000 k( 14) = ( 0.2000000 0.3464102 -0.2449490), wk = 0.0960000 k( 15) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0480000 k( 16) = ( 0.2000000 0.3464102 -0.7348469), wk = 0.0960000 k( 17) = ( 0.2000000 -0.5773503 0.0816497), wk = 0.0960000 k( 18) = ( 0.2000000 -0.5773503 0.5715476), wk = 0.0960000 k( 19) = ( 0.2000000 -0.5773503 -0.4082483), wk = 0.0480000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0160000 k( 4) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0480000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0480000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0480000 k( 7) = ( 0.0000000 0.2000000 -0.4000000), wk = 0.0480000 k( 8) = ( 0.0000000 0.2000000 -0.2000000), wk = 0.0480000 k( 9) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0480000 k( 10) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0480000 k( 11) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0480000 k( 12) = ( 0.0000000 0.4000000 -0.4000000), wk = 0.0480000 k( 13) = ( 0.0000000 0.4000000 -0.2000000), wk = 0.0480000 k( 14) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0960000 k( 15) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0480000 k( 16) = ( 0.2000000 0.4000000 -0.4000000), wk = 0.0960000 k( 17) = ( 0.2000000 -0.4000000 0.0000000), wk = 0.0960000 k( 18) = ( 0.2000000 -0.4000000 0.4000000), wk = 0.0960000 k( 19) = ( 0.2000000 -0.4000000 -0.4000000), wk = 0.0480000 Dense grid: 66539 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 36661 G-vectors FFT dimensions: ( 48, 48, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.16 Mb ( 256, 40) NL pseudopotentials 0.40 Mb ( 128, 204) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1849) G-vector shells 0.00 Mb ( 473) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.62 Mb ( 256, 160) Each subspace H/S matrix 0.02 Mb ( 40, 40) Each matrix 0.25 Mb ( 204, 2, 40) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 31.98124, renormalised to 32.00000 Starting wfc are 64 randomized atomic wfcs total cpu time spent up to now is 3.2 secs per-process dynamical memory: 41.9 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.9 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.70E-04, avg # of iterations = 6.5 total cpu time spent up to now is 9.3 secs total energy = -170.45589256 Ry Harris-Foulkes estimate = -170.45696185 Ry estimated scf accuracy < 0.02489416 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.78E-05, avg # of iterations = 2.3 total cpu time spent up to now is 11.2 secs total energy = -170.45674303 Ry Harris-Foulkes estimate = -170.45658611 Ry estimated scf accuracy < 0.00191756 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.99E-06, avg # of iterations = 8.7 total cpu time spent up to now is 14.3 secs total energy = -170.45705962 Ry Harris-Foulkes estimate = -170.45705182 Ry estimated scf accuracy < 0.00002464 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 7.70E-08, avg # of iterations = 6.6 total cpu time spent up to now is 17.6 secs total energy = -170.45710369 Ry Harris-Foulkes estimate = -170.45710515 Ry estimated scf accuracy < 0.00000533 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.66E-08, avg # of iterations = 5.9 total cpu time spent up to now is 20.6 secs total energy = -170.45710436 Ry Harris-Foulkes estimate = -170.45710589 Ry estimated scf accuracy < 0.00000319 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.97E-09, avg # of iterations = 2.8 total cpu time spent up to now is 22.5 secs total energy = -170.45710451 Ry Harris-Foulkes estimate = -170.45710476 Ry estimated scf accuracy < 0.00000044 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.37E-09, avg # of iterations = 4.9 total cpu time spent up to now is 25.4 secs total energy = -170.45710488 Ry Harris-Foulkes estimate = -170.45710496 Ry estimated scf accuracy < 0.00000024 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.56E-10, avg # of iterations = 1.0 total cpu time spent up to now is 27.1 secs total energy = -170.45710485 Ry Harris-Foulkes estimate = -170.45710489 Ry estimated scf accuracy < 0.00000009 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.84E-10, avg # of iterations = 4.3 total cpu time spent up to now is 29.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4621 PWs) bands (ev): -33.5867 -33.5867 -33.5426 -33.5426 -14.9320 -14.9320 -14.8111 -14.8111 -14.5604 -14.5604 -14.5604 -14.5604 -14.4337 -14.4337 -14.4337 -14.4337 -1.5104 -1.5104 3.7419 3.7419 4.8680 4.8680 4.8705 4.8705 4.8705 4.8705 5.2066 5.2066 5.2174 5.2174 5.2174 5.2174 6.1512 6.1512 6.1512 6.1512 8.0780 8.0780 9.8700 9.8714 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2449 ( 4612 PWs) bands (ev): -33.5836 -33.5836 -33.5457 -33.5457 -14.9271 -14.9271 -14.8256 -14.8256 -14.5666 -14.5666 -14.5444 -14.5444 -14.4428 -14.4428 -14.4277 -14.4277 -1.2566 -1.2566 2.5977 2.5977 4.3385 4.3385 4.3433 4.3433 4.4150 4.4150 5.5925 5.5925 5.5925 5.5925 6.6383 6.6383 6.6461 6.6461 6.6480 6.6480 9.0219 9.0219 9.1716 9.1716 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4899 ( 4558 PWs) bands (ev): -33.5771 -33.5771 -33.5521 -33.5521 -14.9155 -14.9155 -14.8513 -14.8513 -14.5756 -14.5756 -14.5119 -14.5119 -14.4650 -14.4650 -14.4188 -14.4188 -0.6130 -0.6130 1.2004 1.2004 3.9563 3.9563 3.9611 3.9611 4.1539 4.1539 5.7633 5.7633 5.7671 5.7671 7.6580 7.6580 7.6656 7.6656 7.8993 7.8993 8.8983 8.8983 9.7709 9.7776 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.0816 ( 4612 PWs) bands (ev): -33.5836 -33.5836 -33.5457 -33.5457 -14.9271 -14.9271 -14.8256 -14.8256 -14.5666 -14.5666 -14.5444 -14.5444 -14.4428 -14.4428 -14.4277 -14.4277 -1.2566 -1.2566 2.5977 2.5977 4.3385 4.3385 4.3433 4.3433 4.4150 4.4150 5.5925 5.5925 5.5925 5.5925 6.6383 6.6383 6.6461 6.6461 6.6480 6.6480 9.0219 9.0219 9.1716 9.1716 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.1633 ( 4588 PWs) bands (ev): -33.5825 -33.5825 -33.5468 -33.5468 -14.9251 -14.9251 -14.8306 -14.8306 -14.5581 -14.5581 -14.5514 -14.5514 -14.4369 -14.4369 -14.4327 -14.4327 -1.1725 -1.1725 2.4820 2.4820 4.0023 4.0023 4.0046 4.0046 4.6371 4.6371 5.2806 5.2806 6.4774 6.4774 6.5961 6.5961 6.5978 6.5978 6.8113 6.8113 9.1781 9.1781 9.7262 9.7266 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.4082 ( 4577 PWs) bands (ev): -33.5764 -33.5764 -33.5528 -33.5528 -14.9145 -14.9145 -14.8534 -14.8534 -14.5694 -14.5694 -14.5240 -14.5240 -14.4554 -14.4554 -14.4220 -14.4220 -0.6407 -0.6407 1.4687 1.4687 3.1962 3.1962 3.7374 3.7374 4.8647 4.8647 5.5803 5.5803 6.4288 6.4288 6.6366 6.6366 7.8276 7.8276 8.1952 8.1952 9.2580 9.2580 9.6178 9.6178 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 0.2309-0.5715 ( 4568 PWs) bands (ev): -33.5731 -33.5731 -33.5561 -33.5561 -14.9083 -14.9083 -14.8639 -14.8639 -14.5760 -14.5760 -14.4981 -14.4981 -14.4773 -14.4773 -14.4166 -14.4166 -0.2520 -0.2520 0.9350 0.9350 2.8064 2.8064 3.7653 3.7653 4.9756 4.9756 5.9859 5.9859 6.1961 6.1961 7.2488 7.2488 7.6850 7.6850 8.4901 8.4901 8.8011 8.8011 9.5488 9.5488 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 0.7258 0.7258 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.3266 ( 4611 PWs) bands (ev): -33.5791 -33.5791 -33.5502 -33.5502 -14.9193 -14.9193 -14.8441 -14.8441 -14.5717 -14.5717 -14.5252 -14.5252 -14.4556 -14.4556 -14.4217 -14.4217 -0.8622 -0.8622 1.8372 1.8372 3.1160 3.1160 4.0998 4.0998 5.0584 5.0584 5.7207 5.7207 6.1413 6.1413 6.5213 6.5213 6.9809 6.9809 8.0783 8.0783 9.3433 9.3436 9.4917 9.4920 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.1633 ( 4558 PWs) bands (ev): -33.5771 -33.5771 -33.5521 -33.5521 -14.9155 -14.9155 -14.8513 -14.8513 -14.5756 -14.5756 -14.5119 -14.5119 -14.4650 -14.4650 -14.4188 -14.4188 -0.6130 -0.6130 1.2004 1.2004 3.9563 3.9563 3.9611 3.9611 4.1539 4.1539 5.7633 5.7633 5.7671 5.7671 7.6580 7.6580 7.6656 7.6656 7.8993 7.8993 8.8983 8.8983 9.7713 9.7743 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.0816 ( 4577 PWs) bands (ev): -33.5764 -33.5764 -33.5528 -33.5528 -14.9145 -14.9145 -14.8534 -14.8534 -14.5694 -14.5694 -14.5240 -14.5240 -14.4554 -14.4554 -14.4220 -14.4220 -0.6407 -0.6407 1.4687 1.4687 3.1961 3.1961 3.7374 3.7374 4.8647 4.8647 5.5803 5.5803 6.4288 6.4288 6.6366 6.6366 7.8276 7.8276 8.1952 8.1952 9.2579 9.2579 9.6178 9.6178 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 0.4619 0.3266 ( 4568 PWs) bands (ev): -33.5714 -33.5714 -33.5578 -33.5578 -14.9043 -14.9043 -14.8698 -14.8698 -14.5509 -14.5509 -14.5444 -14.5444 -14.4378 -14.4378 -14.4335 -14.4335 -0.2616 -0.2616 0.9925 0.9925 3.5122 3.5122 3.5133 3.5133 4.2533 4.2533 4.7331 4.7331 7.4424 7.4424 7.8858 7.8858 8.3057 8.3057 8.3062 8.3062 8.9782 8.9782 9.4027 9.4035 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.6532 ( 4564 PWs) bands (ev): -33.5667 -33.5667 -33.5625 -33.5625 -14.8958 -14.8958 -14.8807 -14.8807 -14.5680 -14.5680 -14.5163 -14.5163 -14.4604 -14.4604 -14.4202 -14.4202 0.2321 0.2321 0.5050 0.5050 2.7498 2.7498 3.5221 3.5221 4.5677 4.5677 5.5641 5.5641 7.2475 7.2475 7.4234 7.4234 7.9008 7.9008 8.6021 8.6021 9.2809 9.2809 9.5237 9.5239 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 0.7435 0.7435 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.4082 ( 4568 PWs) bands (ev): -33.5731 -33.5731 -33.5561 -33.5561 -14.9083 -14.9083 -14.8639 -14.8639 -14.5760 -14.5760 -14.4981 -14.4981 -14.4773 -14.4773 -14.4166 -14.4166 -0.2520 -0.2520 0.9351 0.9351 2.8064 2.8064 3.7654 3.7654 4.9756 4.9756 5.9858 5.9858 6.1960 6.1960 7.2488 7.2488 7.6850 7.6850 8.4901 8.4901 8.8011 8.8011 9.5488 9.5488 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 0.7258 0.7258 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.2449 ( 4577 PWs) bands (ev): -33.5764 -33.5764 -33.5528 -33.5528 -14.9145 -14.9145 -14.8534 -14.8534 -14.5694 -14.5694 -14.5240 -14.5240 -14.4554 -14.4554 -14.4220 -14.4220 -0.6407 -0.6407 1.4687 1.4687 3.1962 3.1962 3.7374 3.7374 4.8647 4.8647 5.5803 5.5803 6.4288 6.4288 6.6366 6.6366 7.8276 7.8276 8.1952 8.1952 9.2580 9.2580 9.6178 9.6178 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 = 0.2000 0.3464-0.0000 ( 4611 PWs) bands (ev): -33.5791 -33.5791 -33.5502 -33.5502 -14.9193 -14.9193 -14.8441 -14.8441 -14.5717 -14.5717 -14.5252 -14.5252 -14.4556 -14.4556 -14.4217 -14.4217 -0.8622 -0.8622 1.8372 1.8372 3.1160 3.1160 4.0998 4.0998 5.0584 5.0584 5.7207 5.7207 6.1413 6.1413 6.5213 6.5213 6.9809 6.9809 8.0783 8.0783 9.3434 9.3437 9.4917 9.4919 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.7348 ( 4583 PWs) bands (ev): -33.5701 -33.5701 -33.5591 -33.5591 -14.9027 -14.9027 -14.8722 -14.8722 -14.5727 -14.5727 -14.5059 -14.5059 -14.4702 -14.4702 -14.4176 -14.4176 -0.0737 -0.0737 0.8613 0.8613 2.7309 2.7309 3.2506 3.2506 5.6490 5.6490 5.7414 5.7414 6.0750 6.0750 7.2042 7.2042 7.7966 7.7966 8.8751 8.8751 9.1893 9.1894 9.2784 9.2784 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 0.9859 0.9859 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5774 0.0816 ( 4568 PWs) bands (ev): -33.5731 -33.5731 -33.5561 -33.5561 -14.9083 -14.9083 -14.8639 -14.8639 -14.5760 -14.5760 -14.4981 -14.4981 -14.4773 -14.4773 -14.4166 -14.4166 -0.2520 -0.2520 0.9351 0.9351 2.8064 2.8064 3.7653 3.7653 4.9756 4.9756 5.9858 5.9858 6.1961 6.1961 7.2488 7.2488 7.6850 7.6850 8.4901 8.4901 8.8010 8.8010 9.5488 9.5488 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 0.7257 0.7257 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5774 0.5715 ( 4583 PWs) bands (ev): -33.5701 -33.5701 -33.5591 -33.5591 -14.9027 -14.9027 -14.8722 -14.8722 -14.5727 -14.5727 -14.5059 -14.5059 -14.4702 -14.4702 -14.4176 -14.4176 -0.0737 -0.0737 0.8613 0.8613 2.7309 2.7309 3.2506 3.2506 5.6490 5.6490 5.7414 5.7414 6.0749 6.0749 7.2043 7.2043 7.7966 7.7966 8.8751 8.8751 9.1893 9.1893 9.2784 9.2784 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 0.9859 0.9859 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5774-0.4082 ( 4564 PWs) bands (ev): -33.5667 -33.5667 -33.5625 -33.5625 -14.8958 -14.8958 -14.8807 -14.8807 -14.5680 -14.5680 -14.5163 -14.5163 -14.4604 -14.4604 -14.4202 -14.4202 0.2321 0.2321 0.5050 0.5050 2.7498 2.7498 3.5221 3.5221 4.5677 4.5677 5.5641 5.5641 7.2475 7.2475 7.4234 7.4234 7.9008 7.9008 8.6021 8.6021 9.2809 9.2809 9.5237 9.5237 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 0.7434 0.7434 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 7.2620 ev ! total energy = -170.45710488 Ry Harris-Foulkes estimate = -170.45710488 Ry estimated scf accuracy < 1.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -64.67324880 Ry hartree contribution = 41.32333119 Ry xc contribution = -34.56849475 Ry ewald contribution = -112.53832908 Ry smearing contrib. (-TS) = -0.00036344 Ry convergence has been achieved in 9 iterations Writing output data file CaAl2.save init_run : 1.18s CPU 1.26s WALL ( 1 calls) electrons : 25.93s CPU 26.37s WALL ( 1 calls) Called by init_run: wfcinit : 0.80s CPU 0.82s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 21.18s CPU 21.54s WALL ( 10 calls) sum_band : 3.80s CPU 3.85s WALL ( 10 calls) v_of_rho : 0.05s CPU 0.05s WALL ( 10 calls) v_h : 0.01s CPU 0.00s WALL ( 10 calls) v_xc : 0.04s CPU 0.05s WALL ( 10 calls) newd : 0.92s CPU 0.94s WALL ( 10 calls) mix_rho : 0.03s CPU 0.03s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.05s WALL ( 399 calls) cegterg : 19.82s CPU 20.08s WALL ( 190 calls) Called by sum_band: sum_band:bec : 1.18s CPU 1.18s WALL ( 190 calls) addusdens : 0.47s CPU 0.47s WALL ( 10 calls) Called by *egterg: h_psi : 12.68s CPU 12.98s WALL ( 1160 calls) s_psi : 1.02s CPU 0.98s WALL ( 1160 calls) g_psi : 0.02s CPU 0.03s WALL ( 951 calls) cdiaghg : 5.24s CPU 5.20s WALL ( 1122 calls) cegterg:over : 0.48s CPU 0.51s WALL ( 951 calls) cegterg:upda : 0.48s CPU 0.53s WALL ( 951 calls) cegterg:last : 0.16s CPU 0.16s WALL ( 213 calls) cdiaghg:chol : 0.31s CPU 0.31s WALL ( 1122 calls) cdiaghg:inve : 0.17s CPU 0.16s WALL ( 1122 calls) cdiaghg:para : 0.33s CPU 0.31s WALL ( 2244 calls) Called by h_psi: h_psi:vloc : 10.57s CPU 10.84s WALL ( 1160 calls) h_psi:vnl : 2.10s CPU 2.12s WALL ( 1160 calls) add_vuspsi : 1.11s CPU 1.14s WALL ( 1160 calls) General routines calbec : 1.24s CPU 1.24s WALL ( 1350 calls) fft : 0.08s CPU 0.10s WALL ( 304 calls) ffts : 0.03s CPU 0.02s WALL ( 80 calls) fftw : 11.41s CPU 11.74s WALL ( 110952 calls) interpolate : 0.05s CPU 0.05s WALL ( 80 calls) Parallel routines fft_scatter : 4.10s CPU 4.17s WALL ( 111336 calls) PWSCF : 29.52s CPU 30.83s WALL This run was terminated on: 18:27:35 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=