Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 18:30: 9 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 62 38 10 1927 905 137 Max 63 39 11 1932 919 143 Sum 2233 1369 379 69473 32935 5029 bravais-lattice index = 14 lattice parameter (alat) = 11.0829 a.u. unit-cell volume = 962.5966 (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 = 40.0000 Ry charge density cutoff = 263.0000 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)= 11.082892 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 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 PseudoPot. # 2 for Sr read from file: /users/gautes/Pseudo/Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 971034ad0a3914f6282d12395b0824f8 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 1221 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 Al 3.00 26.98150 Al( 1.00) Sr 10.00 87.62000 Sr( 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 =( -1.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.5773503 ) ( 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 =( -0.7500000 ) ( 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 =( -1.0000000 ) ( 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 =( -0.5000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.5773503 ) ( 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: 69473 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 32935 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.14 Mb ( 232, 40) NL pseudopotentials 0.36 Mb ( 116, 204) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1928) G-vector shells 0.00 Mb ( 471) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.57 Mb ( 232, 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 31.97575, renormalised to 32.00000 Starting wfc are 64 randomized atomic wfcs total cpu time spent up to now is 3.3 secs per-process dynamical memory: 42.9 Mb Self-consistent Calculation iteration # 1 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.5 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.15E-04, avg # of iterations = 6.3 total cpu time spent up to now is 8.7 secs total energy = -160.68289231 Ry Harris-Foulkes estimate = -160.68660410 Ry estimated scf accuracy < 0.02896639 Ry iteration # 2 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.05E-05, avg # of iterations = 2.2 total cpu time spent up to now is 10.5 secs total energy = -160.68424944 Ry Harris-Foulkes estimate = -160.68559104 Ry estimated scf accuracy < 0.00377435 Ry iteration # 3 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.18E-05, avg # of iterations = 3.5 total cpu time spent up to now is 12.7 secs total energy = -160.68502351 Ry Harris-Foulkes estimate = -160.68551200 Ry estimated scf accuracy < 0.00121169 Ry iteration # 4 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.79E-06, avg # of iterations = 3.7 total cpu time spent up to now is 14.8 secs total energy = -160.68521425 Ry Harris-Foulkes estimate = -160.68521398 Ry estimated scf accuracy < 0.00000514 Ry iteration # 5 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.61E-08, avg # of iterations = 5.1 total cpu time spent up to now is 17.7 secs total energy = -160.68522365 Ry Harris-Foulkes estimate = -160.68522493 Ry estimated scf accuracy < 0.00000252 Ry iteration # 6 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.88E-09, avg # of iterations = 2.2 total cpu time spent up to now is 19.7 secs total energy = -160.68522408 Ry Harris-Foulkes estimate = -160.68522409 Ry estimated scf accuracy < 0.00000006 Ry iteration # 7 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.73E-10, avg # of iterations = 4.2 total cpu time spent up to now is 22.3 secs total energy = -160.68522411 Ry Harris-Foulkes estimate = -160.68522413 Ry estimated scf accuracy < 0.00000003 Ry iteration # 8 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.77E-11, avg # of iterations = 2.0 total cpu time spent up to now is 24.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4111 PWs) bands (ev): -27.7247 -27.7247 -27.6355 -27.6355 -10.6869 -10.6869 -10.4442 -10.4442 -9.5793 -9.5793 -9.5793 -9.5793 -9.3000 -9.3000 -9.3000 -9.3000 -0.7963 -0.7963 4.2495 4.2495 4.9385 4.9385 4.9476 4.9476 4.9476 4.9476 5.6539 5.6539 5.7133 5.7133 5.7133 5.7133 6.1953 6.1953 6.1953 6.1953 8.6867 8.6867 10.6323 10.6323 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 ( 4083 PWs) bands (ev): -27.7185 -27.7185 -27.6417 -27.6417 -10.6761 -10.6761 -10.4711 -10.4711 -9.5954 -9.5954 -9.5496 -9.5496 -9.3230 -9.3230 -9.2841 -9.2841 -0.5326 -0.5326 3.0586 3.0586 4.5095 4.5095 4.5188 4.5188 4.9409 4.9409 5.9344 5.9344 5.9624 5.9624 6.7891 6.7891 6.8268 6.8268 6.8461 6.8461 9.5774 9.5774 9.8628 9.8628 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 ( 4125 PWs) bands (ev): -27.7054 -27.7054 -27.6549 -27.6549 -10.6510 -10.6510 -10.5215 -10.5215 -9.6183 -9.6183 -9.4887 -9.4887 -9.3730 -9.3730 -9.2614 -9.2614 0.1214 0.1214 1.7615 1.7615 4.1450 4.1450 4.1552 4.1552 4.7258 4.7258 6.2278 6.2278 6.2630 6.2630 7.9030 7.9030 7.9380 7.9380 8.3667 8.3667 9.1169 9.1169 9.8852 9.8852 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 ( 4083 PWs) bands (ev): -27.7185 -27.7185 -27.6417 -27.6417 -10.6761 -10.6761 -10.4711 -10.4711 -9.5954 -9.5954 -9.5496 -9.5496 -9.3230 -9.3230 -9.2840 -9.2840 -0.5326 -0.5326 3.0586 3.0586 4.5095 4.5095 4.5188 4.5188 4.9409 4.9409 5.9344 5.9344 5.9624 5.9624 6.7891 6.7891 6.8268 6.8268 6.8461 6.8461 9.5774 9.5774 9.8628 9.8628 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 ( 4096 PWs) bands (ev): -27.7162 -27.7162 -27.6441 -27.6441 -10.6721 -10.6721 -10.4802 -10.4802 -9.5776 -9.5776 -9.5674 -9.5674 -9.3075 -9.3075 -9.2975 -9.2975 -0.4483 -0.4483 2.8637 2.8637 4.4078 4.4078 4.4205 4.4205 5.0928 5.0928 5.5499 5.5499 6.5134 6.5134 6.7259 6.7259 6.7395 6.7395 7.2218 7.2218 9.7649 9.7649 10.3499 10.3500 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 ( 4117 PWs) bands (ev): -27.7040 -27.7040 -27.6562 -27.6562 -10.6491 -10.6491 -10.5248 -10.5248 -9.6087 -9.6087 -9.5104 -9.5104 -9.3526 -9.3526 -9.2693 -9.2693 0.0785 0.0785 1.9637 1.9637 3.6721 3.6721 4.1458 4.1458 5.3122 5.3122 5.9845 5.9845 6.6663 6.6663 7.0263 7.0263 7.8904 7.8904 8.3935 8.3935 9.6909 9.6909 9.7396 9.7396 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 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 ( 4116 PWs) bands (ev): -27.6973 -27.6973 -27.6629 -27.6629 -10.6354 -10.6354 -10.5467 -10.5467 -9.6250 -9.6250 -9.4540 -9.4540 -9.4033 -9.4033 -9.2552 -9.2552 0.4568 0.4568 1.4987 1.4987 3.3247 3.3247 4.0574 4.0574 5.5697 5.5697 6.3062 6.3062 6.5491 6.5491 7.5018 7.5018 8.0529 8.0529 8.7034 8.7034 9.0616 9.0616 9.8379 9.8379 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 0.3853 0.3853 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.3266 ( 4097 PWs) bands (ev): -27.7093 -27.7093 -27.6509 -27.6509 -10.6593 -10.6593 -10.5066 -10.5066 -9.6115 -9.6115 -9.5103 -9.5103 -9.3542 -9.3542 -9.2683 -9.2683 -0.1359 -0.1359 2.3223 2.3223 3.6297 3.6297 4.2374 4.2374 5.6123 5.6123 6.0953 6.0953 6.3839 6.3839 6.6739 6.6739 7.4468 7.4468 8.2592 8.2592 9.5179 9.5180 9.7399 9.7399 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 0.9727 0.9727 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.1633 ( 4125 PWs) bands (ev): -27.7054 -27.7054 -27.6549 -27.6549 -10.6510 -10.6510 -10.5215 -10.5215 -9.6183 -9.6183 -9.4887 -9.4887 -9.3730 -9.3730 -9.2614 -9.2614 0.1214 0.1214 1.7616 1.7616 4.1450 4.1450 4.1552 4.1552 4.7258 4.7258 6.2278 6.2278 6.2630 6.2630 7.9030 7.9030 7.9380 7.9380 8.3666 8.3666 9.1169 9.1169 9.8852 9.8859 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 ( 4117 PWs) bands (ev): -27.7040 -27.7040 -27.6562 -27.6562 -10.6491 -10.6491 -10.5248 -10.5248 -9.6087 -9.6087 -9.5104 -9.5104 -9.3526 -9.3526 -9.2693 -9.2693 0.0785 0.0785 1.9637 1.9637 3.6720 3.6720 4.1458 4.1458 5.3122 5.3122 5.9845 5.9845 6.6662 6.6662 7.0263 7.0263 7.8904 7.8904 8.3935 8.3935 9.6909 9.6909 9.7396 9.7397 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 ( 4108 PWs) bands (ev): -27.6939 -27.6939 -27.6663 -27.6663 -10.6276 -10.6276 -10.5569 -10.5569 -9.5702 -9.5702 -9.5605 -9.5605 -9.3079 -9.3079 -9.2982 -9.2982 0.4212 0.4212 1.5063 1.5063 4.0554 4.0554 4.0625 4.0625 4.7510 4.7510 5.3492 5.3492 7.4624 7.4624 8.0611 8.0611 8.3647 8.3647 8.3675 8.3675 9.0177 9.0177 9.8165 9.8167 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 0.9190 0.9190 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 ( 4119 PWs) bands (ev): -27.6844 -27.6844 -27.6759 -27.6759 -10.6088 -10.6088 -10.5807 -10.5807 -9.6124 -9.6124 -9.4937 -9.4937 -9.3643 -9.3643 -9.2642 -9.2642 0.8634 0.8634 1.0992 1.0992 3.3719 3.3719 4.0088 4.0088 5.1696 5.1696 6.0047 6.0047 7.3945 7.3945 7.5890 7.5890 8.1150 8.1150 8.7628 8.7628 9.7421 9.7429 9.9280 9.9284 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 0.9994 0.9994 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.4082 ( 4116 PWs) bands (ev): -27.6973 -27.6973 -27.6629 -27.6629 -10.6354 -10.6354 -10.5467 -10.5467 -9.6250 -9.6250 -9.4540 -9.4540 -9.4033 -9.4033 -9.2552 -9.2552 0.4568 0.4568 1.4987 1.4987 3.3247 3.3247 4.0574 4.0574 5.5697 5.5697 6.3062 6.3062 6.5491 6.5491 7.5018 7.5018 8.0529 8.0529 8.7034 8.7034 9.0616 9.0616 9.8379 9.8379 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 0.3854 0.3854 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.2449 ( 4117 PWs) bands (ev): -27.7040 -27.7040 -27.6562 -27.6562 -10.6491 -10.6491 -10.5248 -10.5248 -9.6087 -9.6087 -9.5104 -9.5104 -9.3526 -9.3526 -9.2693 -9.2693 0.0785 0.0785 1.9637 1.9637 3.6721 3.6721 4.1458 4.1458 5.3122 5.3122 5.9845 5.9845 6.6663 6.6663 7.0263 7.0263 7.8904 7.8904 8.3935 8.3935 9.6909 9.6909 9.7396 9.7396 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 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 ( 4097 PWs) bands (ev): -27.7093 -27.7093 -27.6509 -27.6509 -10.6593 -10.6593 -10.5066 -10.5066 -9.6115 -9.6115 -9.5103 -9.5103 -9.3542 -9.3542 -9.2683 -9.2683 -0.1359 -0.1359 2.3223 2.3223 3.6297 3.6297 4.2373 4.2373 5.6123 5.6123 6.0953 6.0953 6.3839 6.3839 6.6739 6.6739 7.4468 7.4468 8.2592 8.2592 9.5179 9.5180 9.7399 9.7399 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 0.9727 0.9727 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.7348 ( 4121 PWs) bands (ev): -27.6912 -27.6912 -27.6690 -27.6690 -10.6236 -10.6236 -10.5631 -10.5631 -9.6215 -9.6215 -9.4672 -9.4672 -9.3895 -9.3895 -9.2574 -9.2574 0.6003 0.6003 1.4127 1.4127 3.3216 3.3216 3.7751 3.7751 6.0252 6.0252 6.2440 6.2440 6.3774 6.3774 7.4412 7.4412 7.9895 7.9895 8.9687 8.9687 9.4409 9.4409 9.5494 9.5494 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 0.9817 0.9817 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5774 0.0816 ( 4116 PWs) bands (ev): -27.6973 -27.6973 -27.6629 -27.6629 -10.6354 -10.6354 -10.5467 -10.5467 -9.6250 -9.6250 -9.4540 -9.4540 -9.4033 -9.4033 -9.2552 -9.2552 0.4568 0.4568 1.4987 1.4987 3.3247 3.3247 4.0574 4.0574 5.5697 5.5697 6.3062 6.3062 6.5491 6.5491 7.5018 7.5018 8.0529 8.0529 8.7034 8.7034 9.0616 9.0616 9.8379 9.8379 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 0.3852 0.3852 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5774 0.5715 ( 4121 PWs) bands (ev): -27.6912 -27.6912 -27.6690 -27.6690 -10.6236 -10.6236 -10.5631 -10.5631 -9.6215 -9.6215 -9.4672 -9.4672 -9.3895 -9.3895 -9.2574 -9.2574 0.6003 0.6003 1.4128 1.4128 3.3216 3.3216 3.7751 3.7751 6.0252 6.0252 6.2440 6.2440 6.3774 6.3774 7.4412 7.4412 7.9895 7.9895 8.9687 8.9687 9.4409 9.4409 9.5494 9.5494 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 0.9817 0.9817 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5774-0.4082 ( 4119 PWs) bands (ev): -27.6844 -27.6844 -27.6759 -27.6759 -10.6088 -10.6088 -10.5807 -10.5807 -9.6124 -9.6124 -9.4937 -9.4937 -9.3643 -9.3643 -9.2642 -9.2642 0.8634 0.8634 1.0992 1.0992 3.3719 3.3719 4.0088 4.0088 5.1696 5.1696 6.0047 6.0047 7.3945 7.3945 7.5890 7.5890 8.1150 8.1150 8.7628 8.7628 9.7426 9.7428 9.9274 9.9281 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 0.9994 0.9994 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 7.4954 ev ! total energy = -160.68522411 Ry Harris-Foulkes estimate = -160.68522412 Ry estimated scf accuracy < 4.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -31.25078195 Ry hartree contribution = 26.36748546 Ry xc contribution = -46.98237434 Ry ewald contribution = -108.81920874 Ry smearing contrib. (-TS) = -0.00034453 Ry convergence has been achieved in 8 iterations Writing output data file SrAl2.save init_run : 1.15s CPU 1.22s WALL ( 1 calls) electrons : 20.59s CPU 20.93s WALL ( 1 calls) Called by init_run: wfcinit : 0.78s CPU 0.80s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 16.38s CPU 16.66s WALL ( 9 calls) sum_band : 3.40s CPU 3.41s WALL ( 9 calls) v_of_rho : 0.04s CPU 0.05s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.04s CPU 0.04s WALL ( 9 calls) newd : 0.80s CPU 0.83s WALL ( 9 calls) mix_rho : 0.02s CPU 0.02s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.04s WALL ( 361 calls) cegterg : 15.27s CPU 15.46s WALL ( 171 calls) Called by sum_band: sum_band:bec : 1.05s CPU 1.06s WALL ( 171 calls) addusdens : 0.44s CPU 0.43s WALL ( 9 calls) Called by *egterg: h_psi : 10.48s CPU 10.65s WALL ( 844 calls) s_psi : 0.76s CPU 0.80s WALL ( 844 calls) g_psi : 0.02s CPU 0.02s WALL ( 654 calls) cdiaghg : 3.52s CPU 3.56s WALL ( 806 calls) cegterg:over : 0.42s CPU 0.35s WALL ( 654 calls) cegterg:upda : 0.33s CPU 0.33s WALL ( 654 calls) cegterg:last : 0.12s CPU 0.09s WALL ( 171 calls) cdiaghg:chol : 0.21s CPU 0.22s WALL ( 806 calls) cdiaghg:inve : 0.09s CPU 0.11s WALL ( 806 calls) cdiaghg:para : 0.16s CPU 0.21s WALL ( 1612 calls) Called by h_psi: h_psi:vloc : 8.71s CPU 8.91s WALL ( 844 calls) h_psi:vnl : 1.75s CPU 1.72s WALL ( 844 calls) add_vuspsi : 0.99s CPU 0.94s WALL ( 844 calls) General routines calbec : 0.97s CPU 1.00s WALL ( 1015 calls) fft : 0.11s CPU 0.09s WALL ( 273 calls) ffts : 0.02s CPU 0.02s WALL ( 72 calls) fftw : 9.46s CPU 9.77s WALL ( 94880 calls) interpolate : 0.04s CPU 0.04s WALL ( 72 calls) Parallel routines fft_scatter : 3.21s CPU 3.25s WALL ( 95225 calls) PWSCF : 24.06s CPU 27.15s WALL This run was terminated on: 18:30:36 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=