Program PWSCF v.5.1.1 starts on 31Jul2015 at 0:35: 3 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 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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 Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 23 10 3 1009 324 53 Max 24 11 4 1015 347 62 Sum 1111 517 163 48599 16089 2731 bravais-lattice index = 14 lattice parameter (alat) = 8.1485 a.u. unit-cell volume = 764.7754 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 16.00 number of Kohn-Sham states= 24 kinetic-energy cutoff = 29.0000 Ry charge density cutoff = 242.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.148498 celldm(2)= 1.000000 celldm(3)= 1.632189 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 1.632189 ) 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 0.612674 ) PseudoPot. # 1 for Sb read from file: /home/autes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 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: /home/autes/Pseudo/Al.rel-pbe-nl-rrkjus_psl.1.0.0.UPF MD5 check sum: d18dd1d035d87b93e5ebab176be81bd5 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, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Sb 5.00 121.76000 Sb( 1.00) Al 3.00 26.98150 Al( 1.00) 12 Sym. Ops. (no inversion) found ( 6 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8160946 ) isym = 3 60 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 3) = ( 0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8160946 ) isym = 4 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 4) = ( 0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8160946 ) isym = 5 120 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 0 1 0 ) ( -1 -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 = 6 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( -1 -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 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8160946 ) 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. 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 9) = ( -0.5000000 0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8160946 ) isym = 10 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(10) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8160946 ) 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 C_6v (6mm) there are 9 classes and 3 irreducible representations the character table: E -E C2 2C3 -2C3 2C6 -2C6 3s_v 3s_d -C2 -3s_v -3s_d G_7 2.00 -2.00 0.00 1.00 -1.00 1.73 -1.73 0.00 0.00 G_8 2.00 -2.00 0.00 1.00 -1.00 -1.73 1.73 0.00 0.00 G_9 2.00 -2.00 0.00 -2.00 2.00 0.00 0.00 0.00 0.00 the symmetry operations in each class: E 1 C2 -C2 2 -2 2C6 3 4 2C3 5 6 3s_v-3s_v 7 -7 9 10 -10 -9 3s_d-3s_d 8 -8 12 -11 11 -12 -E -1 -2C6 -3 -4 -2C3 -5 -6 Cartesian axes number of k points= 30 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039062 k( 2) = ( 0.0000000 0.0000000 0.1531685), wk = 0.0078125 k( 3) = ( 0.0000000 0.0000000 -0.3063370), wk = 0.0039062 k( 4) = ( 0.0000000 0.1443376 -0.0000000), wk = 0.0234375 k( 5) = ( 0.0000000 0.1443376 0.1531685), wk = 0.0468750 k( 6) = ( 0.0000000 0.1443376 -0.3063370), wk = 0.0234375 k( 7) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0234375 k( 8) = ( 0.0000000 0.2886751 0.1531685), wk = 0.0468750 k( 9) = ( 0.0000000 0.2886751 -0.3063370), wk = 0.0234375 k( 10) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0234375 k( 11) = ( 0.0000000 0.4330127 0.1531685), wk = 0.0468750 k( 12) = ( 0.0000000 0.4330127 -0.3063370), wk = 0.0234375 k( 13) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0117188 k( 14) = ( 0.0000000 -0.5773503 0.1531685), wk = 0.0234375 k( 15) = ( 0.0000000 -0.5773503 -0.3063370), wk = 0.0117188 k( 16) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0234375 k( 17) = ( 0.1250000 0.2165064 0.1531685), wk = 0.0468750 k( 18) = ( 0.1250000 0.2165064 -0.3063370), wk = 0.0234375 k( 19) = ( 0.1250000 0.3608439 -0.0000000), wk = 0.0468750 k( 20) = ( 0.1250000 0.3608439 0.1531685), wk = 0.0937500 k( 21) = ( 0.1250000 0.3608439 -0.3063370), wk = 0.0468750 k( 22) = ( 0.1250000 0.5051815 -0.0000000), wk = 0.0468750 k( 23) = ( 0.1250000 0.5051815 0.1531685), wk = 0.0937500 k( 24) = ( 0.1250000 0.5051815 -0.3063370), wk = 0.0468750 k( 25) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0234375 k( 26) = ( 0.2500000 0.4330127 0.1531685), wk = 0.0468750 k( 27) = ( 0.2500000 0.4330127 -0.3063370), wk = 0.0234375 k( 28) = ( 0.2500000 0.5773503 -0.0000000), wk = 0.0234375 k( 29) = ( 0.2500000 0.5773503 0.1531685), wk = 0.0468750 k( 30) = ( 0.2500000 0.5773503 -0.3063370), wk = 0.0234375 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039062 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0078125 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0039062 k( 4) = ( 0.0000000 0.1250000 0.0000000), wk = 0.0234375 k( 5) = ( 0.0000000 0.1250000 0.2500000), wk = 0.0468750 k( 6) = ( 0.0000000 0.1250000 -0.5000000), wk = 0.0234375 k( 7) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0234375 k( 8) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0468750 k( 9) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0234375 k( 10) = ( 0.0000000 0.3750000 0.0000000), wk = 0.0234375 k( 11) = ( 0.0000000 0.3750000 0.2500000), wk = 0.0468750 k( 12) = ( 0.0000000 0.3750000 -0.5000000), wk = 0.0234375 k( 13) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0117188 k( 14) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0234375 k( 15) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0117188 k( 16) = ( 0.1250000 0.1250000 0.0000000), wk = 0.0234375 k( 17) = ( 0.1250000 0.1250000 0.2500000), wk = 0.0468750 k( 18) = ( 0.1250000 0.1250000 -0.5000000), wk = 0.0234375 k( 19) = ( 0.1250000 0.2500000 0.0000000), wk = 0.0468750 k( 20) = ( 0.1250000 0.2500000 0.2500000), wk = 0.0937500 k( 21) = ( 0.1250000 0.2500000 -0.5000000), wk = 0.0468750 k( 22) = ( 0.1250000 0.3750000 0.0000000), wk = 0.0468750 k( 23) = ( 0.1250000 0.3750000 0.2500000), wk = 0.0937500 k( 24) = ( 0.1250000 0.3750000 -0.5000000), wk = 0.0468750 k( 25) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0234375 k( 26) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0468750 k( 27) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0234375 k( 28) = ( 0.2500000 0.3750000 0.0000000), wk = 0.0234375 k( 29) = ( 0.2500000 0.3750000 0.2500000), wk = 0.0468750 k( 30) = ( 0.2500000 0.3750000 -0.5000000), wk = 0.0234375 Dense grid: 48599 G-vectors FFT dimensions: ( 45, 45, 72) Smooth grid: 16089 G-vectors FFT dimensions: ( 27, 27, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.04 Mb ( 96, 24) NL pseudopotentials 0.07 Mb ( 48, 96) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 1015) G-vector shells 0.00 Mb ( 467) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.14 Mb ( 96, 96) Each subspace H/S matrix 0.14 Mb ( 96, 96) Each matrix 0.07 Mb ( 96, 2, 24) Arrays for rho mixing 0.49 Mb ( 4050, 8) Initial potential from superposition of free atoms starting charge 15.99430, renormalised to 16.00000 Starting wfc are 32 randomized atomic wfcs total cpu time spent up to now is 51.6 secs per-process dynamical memory: 27.4 Mb Self-consistent Calculation iteration # 1 ecut= 29.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.4 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.54E-04, avg # of iterations = 2.5 total cpu time spent up to now is 59.6 secs total energy = -49.94346749 Ry Harris-Foulkes estimate = -49.94864876 Ry estimated scf accuracy < 0.06041229 Ry iteration # 2 ecut= 29.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.78E-04, avg # of iterations = 1.0 total cpu time spent up to now is 61.5 secs total energy = -49.94068748 Ry Harris-Foulkes estimate = -49.94410078 Ry estimated scf accuracy < 0.02680980 Ry iteration # 3 ecut= 29.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.68E-04, avg # of iterations = 1.2 total cpu time spent up to now is 63.0 secs total energy = -49.94200729 Ry Harris-Foulkes estimate = -49.94218549 Ry estimated scf accuracy < 0.00054121 Ry iteration # 4 ecut= 29.00 Ry beta=0.30 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 3.38E-06, avg # of iterations = 6.0 total cpu time spent up to now is 66.1 secs total energy = -49.94234647 Ry Harris-Foulkes estimate = -49.94237508 Ry estimated scf accuracy < 0.00010203 Ry iteration # 5 ecut= 29.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.38E-07, avg # of iterations = 3.1 total cpu time spent up to now is 68.2 secs total energy = -49.94235160 Ry Harris-Foulkes estimate = -49.94238197 Ry estimated scf accuracy < 0.00005288 Ry iteration # 6 ecut= 29.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.31E-07, avg # of iterations = 2.9 total cpu time spent up to now is 70.2 secs total energy = -49.94235461 Ry Harris-Foulkes estimate = -49.94239039 Ry estimated scf accuracy < 0.00006603 Ry iteration # 7 ecut= 29.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.31E-07, avg # of iterations = 2.0 total cpu time spent up to now is 72.0 secs total energy = -49.94236363 Ry Harris-Foulkes estimate = -49.94236386 Ry estimated scf accuracy < 0.00000065 Ry iteration # 8 ecut= 29.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.09E-09, avg # of iterations = 3.7 total cpu time spent up to now is 74.4 secs total energy = -49.94236428 Ry Harris-Foulkes estimate = -49.94236427 Ry estimated scf accuracy < 0.00000005 Ry iteration # 9 ecut= 29.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.31E-10, avg # of iterations = 2.0 total cpu time spent up to now is 76.1 secs total energy = -49.94236426 Ry Harris-Foulkes estimate = -49.94236429 Ry estimated scf accuracy < 0.00000006 Ry iteration # 10 ecut= 29.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.31E-10, avg # of iterations = 2.0 total cpu time spent up to now is 77.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1985 PWs) bands (ev): -6.1431 -6.1431 -4.6806 -4.6806 -0.8374 -0.8374 3.4957 3.4957 3.8620 3.8620 4.2831 4.2831 4.9443 4.9443 5.0228 5.0228 5.8155 5.8155 6.6138 6.6138 7.6041 7.6041 7.6163 7.6163 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1532 ( 2003 PWs) bands (ev): -5.9936 -5.9936 -5.0037 -5.0037 -0.1898 -0.1898 3.1945 3.1945 3.6187 3.6187 3.9920 3.9920 4.3915 4.3915 4.7933 4.7933 6.0011 6.0011 7.2020 7.2020 7.7871 7.7871 7.8169 7.8169 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.3063 ( 1966 PWs) bands (ev): -5.5720 -5.5720 -5.5720 -5.5720 1.3271 1.3271 1.3271 1.3271 3.9540 3.9540 3.9540 3.9540 4.3477 4.3477 4.3477 4.3477 6.5345 6.5345 6.5345 6.5345 8.2610 8.2610 8.2610 8.2610 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.0000 ( 2000 PWs) bands (ev): -6.0124 -6.0124 -4.5776 -4.5769 -0.7742 -0.7320 2.5525 2.6848 3.3794 3.3869 3.6133 3.6244 4.3755 4.4199 4.7661 4.7676 6.5251 6.5568 7.2214 7.2772 7.7196 7.7343 7.9285 7.9356 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.1532 ( 1996 PWs) bands (ev): -5.8648 -5.8646 -4.8921 -4.8912 -0.1668 -0.1177 2.7058 2.7131 2.8228 2.8961 3.5561 3.5652 3.9354 4.0978 4.4396 4.4716 6.6275 6.6870 7.4180 7.5268 7.9320 7.9501 8.1829 8.1881 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.3063 ( 1992 PWs) bands (ev): -5.4494 -5.4494 -5.4488 -5.4488 1.2116 1.2116 1.2849 1.2849 3.1936 3.1936 3.3827 3.3827 3.9340 3.9340 3.9694 3.9694 7.0892 7.0892 7.1650 7.1650 8.2568 8.2568 8.3004 8.3004 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 2020 PWs) bands (ev): -5.6392 -5.6389 -4.3139 -4.3137 -0.6670 -0.5542 1.2707 1.4480 1.9700 2.0482 2.9284 2.9498 3.7718 3.9007 4.2873 4.3029 6.3349 6.3672 7.5300 7.5691 8.1976 8.2540 8.4123 8.4338 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.1532 ( 2014 PWs) bands (ev): -5.4984 -5.4983 -4.5935 -4.5926 -0.2540 -0.1445 1.4605 1.4854 1.6265 1.8429 3.0653 3.0770 3.6808 3.7074 4.0527 4.0582 6.2448 6.2519 7.2700 7.2984 7.7523 7.7577 8.8525 8.8677 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.3063 ( 2002 PWs) bands (ev): -5.1067 -5.1067 -5.1059 -5.1059 0.5931 0.5931 0.6710 0.6710 2.5914 2.5914 2.7703 2.7703 3.4712 3.4712 3.4988 3.4988 6.7106 6.7106 6.7460 6.7460 8.4676 8.4676 8.5264 8.5264 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.0000 ( 2012 PWs) bands (ev): -5.1072 -5.1066 -4.0785 -4.0773 -0.8168 -0.7003 0.6193 0.6436 0.9358 1.1504 2.5528 2.5766 3.0389 3.1527 3.9120 3.9222 6.0058 6.0236 7.3256 7.3365 8.1268 8.1733 8.4770 8.4833 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330 0.1532 ( 2018 PWs) bands (ev): -4.9851 -4.9849 -4.2661 -4.2660 -0.7404 -0.6658 0.2360 0.2452 1.5239 1.6773 2.7023 2.7160 3.3216 3.3682 3.7006 3.7030 5.9939 6.0167 6.5943 6.6091 7.6119 7.6265 9.0118 9.0428 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.3063 ( 2024 PWs) bands (ev): -4.6576 -4.6576 -4.6572 -4.6572 -0.3759 -0.3759 -0.3482 -0.3482 2.7118 2.7118 2.8057 2.8057 3.1606 3.1606 3.1798 3.1798 6.2778 6.2778 6.3019 6.3019 7.5372 7.5372 7.5636 7.5636 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 2018 PWs) bands (ev): -4.7512 -4.7512 -4.0764 -4.0764 -0.8597 -0.8597 0.0088 0.0088 1.2050 1.2050 2.4351 2.4351 2.6462 2.6462 3.7851 3.7851 5.8773 5.8773 7.2036 7.2036 8.0870 8.0870 8.4373 8.4373 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.1532 ( 2014 PWs) bands (ev): -4.6545 -4.6545 -4.1712 -4.1712 -0.9575 -0.9575 -0.3525 -0.3525 1.8073 1.8073 2.5861 2.5861 3.0728 3.0728 3.5456 3.5456 6.0402 6.0402 6.2626 6.2626 7.8010 7.8010 8.4856 8.4856 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.3063 ( 2028 PWs) bands (ev): -4.4133 -4.4133 -4.4133 -4.4133 -0.8326 -0.8326 -0.8326 -0.8326 2.8124 2.8124 2.8124 2.8124 3.1257 3.1257 3.1257 3.1257 6.1460 6.1460 6.1460 6.1460 7.1177 7.1177 7.1177 7.1177 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.0000 ( 2015 PWs) bands (ev): -5.7597 -5.7596 -4.3926 -4.3921 -0.6772 -0.5868 1.6532 1.8390 2.3569 2.3842 2.9389 2.9633 3.9368 4.0024 4.2974 4.3241 7.1101 7.1761 7.4176 7.5039 7.8274 7.8511 8.4446 8.4983 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165 0.1532 ( 2015 PWs) bands (ev): -5.6164 -5.6163 -4.6856 -4.6845 -0.1834 -0.0865 1.8580 1.9112 1.9345 2.1152 2.9698 2.9971 3.7113 3.7705 4.0474 4.0499 7.0087 7.0387 7.3008 7.3524 8.3279 8.3585 8.5508 8.6150 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.3063 ( 2002 PWs) bands (ev): -5.2157 -5.2157 -5.2149 -5.2149 0.8486 0.8486 0.9463 0.9463 2.6929 2.6929 2.9076 2.9076 3.3594 3.3594 3.4587 3.4587 7.4679 7.4679 7.6588 7.6588 8.0624 8.0624 8.0709 8.0709 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.0000 ( 2025 PWs) bands (ev): -5.2974 -5.2969 -4.1326 -4.1318 -0.6951 -0.5542 0.9995 1.1016 1.1471 1.3298 2.2127 2.2301 3.3270 3.4213 3.6529 3.6886 6.9267 7.0064 7.7301 7.7756 8.0815 8.1844 8.7163 8.7200 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608 0.1532 ( 2019 PWs) bands (ev): -5.1667 -5.1665 -4.3616 -4.3613 -0.4939 -0.3904 0.7256 0.7288 1.5270 1.7318 2.3243 2.3822 3.2106 3.2167 3.7142 3.7441 6.6683 6.7144 7.4419 7.5149 7.9922 8.0499 8.5509 8.5875 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.3063 ( 2026 PWs) bands (ev): -4.8095 -4.8095 -4.8088 -4.8088 0.0170 0.0170 0.0872 0.0872 2.4561 2.4561 2.6961 2.6961 2.9374 2.9374 3.0789 3.0789 7.0472 7.0472 7.1401 7.1401 8.1143 8.1143 8.1833 8.1833 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052-0.0000 ( 2019 PWs) bands (ev): -4.7827 -4.7822 -4.0519 -4.0509 -0.8068 -0.7294 0.1617 0.1980 1.1150 1.2701 1.8916 2.0259 2.6954 2.7671 3.2668 3.2845 6.7653 6.8387 7.2529 7.3332 8.1369 8.1848 8.9812 9.0713 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052 0.1532 ( 2020 PWs) bands (ev): -4.6819 -4.6817 -4.1609 -4.1605 -0.8674 -0.8205 -0.1941 -0.1794 1.5887 1.7407 2.1451 2.3343 2.8509 2.8619 3.2903 3.3195 6.6582 6.7263 7.0135 7.0804 8.0275 8.1175 8.3447 8.3871 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052-0.3063 ( 2024 PWs) bands (ev): -4.4271 -4.4271 -4.4265 -4.4265 -0.7120 -0.7120 -0.6597 -0.6597 2.1861 2.1861 2.3944 2.3944 3.1052 3.1052 3.2533 3.2533 6.6067 6.6067 6.6566 6.6566 7.6423 7.6423 7.7204 7.7204 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 2035 PWs) bands (ev): -4.8114 -4.8107 -4.0302 -4.0288 -0.7094 -0.5867 0.3299 0.3970 1.1830 1.3248 1.4397 1.5370 2.6725 2.7073 2.9249 2.9890 6.8713 6.8849 8.5284 8.7214 8.8302 8.8328 8.9731 9.0396 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.1532 ( 2025 PWs) bands (ev): -4.7072 -4.7068 -4.1525 -4.1520 -0.7381 -0.6627 -0.0081 0.0145 1.4016 1.4398 1.9693 2.1057 2.4486 2.4531 3.3188 3.3664 7.1723 7.2447 7.4714 7.4748 8.5706 8.7242 9.0320 9.0474 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.3063 ( 2022 PWs) bands (ev): -4.4404 -4.4404 -4.4396 -4.4396 -0.5559 -0.5559 -0.4631 -0.4631 1.7369 1.7369 1.9718 1.9718 3.1303 3.1303 3.2442 3.2442 6.9426 6.9426 6.9990 6.9990 8.8999 8.8999 8.9312 8.9312 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774-0.0000 ( 2015 PWs) bands (ev): -4.4492 -4.4488 -4.1320 -4.1316 -0.5573 -0.4909 -0.0885 -0.0723 0.8903 0.9736 1.7368 1.9267 2.2955 2.3262 2.5179 2.5779 6.5787 6.6033 8.6154 8.7341 9.2770 9.4861 9.9887 10.0342 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774 0.1532 ( 2020 PWs) bands (ev): -4.3867 -4.3865 -4.1567 -4.1565 -0.7384 -0.6963 -0.4050 -0.4011 1.0726 1.1133 2.1195 2.1230 2.3759 2.5136 2.9296 2.9864 7.1494 7.1559 7.6714 7.7340 8.1367 8.2249 8.8810 8.9175 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774-0.3063 ( 2022 PWs) bands (ev): -4.2533 -4.2533 -4.2520 -4.2520 -0.8150 -0.8150 -0.7114 -0.7114 1.4261 1.4261 1.6630 1.6630 3.2897 3.2897 3.3879 3.3879 6.7494 6.7494 6.7812 6.7812 8.7598 8.7598 8.8515 8.8515 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.4962 ev ! total energy = -49.94236426 Ry Harris-Foulkes estimate = -49.94236426 Ry estimated scf accuracy < 3.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 8.61502343 Ry hartree contribution = 2.32796938 Ry xc contribution = -29.69163094 Ry ewald contribution = -31.19372613 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file AlSb.save init_run : 5.30s CPU 22.56s WALL ( 1 calls) electrons : 22.80s CPU 26.48s WALL ( 1 calls) Called by init_run: wfcinit : 0.78s CPU 1.93s WALL ( 1 calls) potinit : 0.69s CPU 2.79s WALL ( 1 calls) Called by electrons: c_bands : 17.69s CPU 18.41s WALL ( 11 calls) sum_band : 3.07s CPU 4.06s WALL ( 11 calls) v_of_rho : 0.40s CPU 1.58s WALL ( 11 calls) v_h : 0.00s CPU 0.01s WALL ( 11 calls) v_xc : 0.39s CPU 0.90s WALL ( 11 calls) newd : 1.38s CPU 1.88s WALL ( 11 calls) mix_rho : 0.48s CPU 1.48s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.01s CPU 0.07s WALL ( 690 calls) cegterg : 16.59s CPU 16.71s WALL ( 330 calls) Called by sum_band: sum_band:bec : 0.24s CPU 0.39s WALL ( 330 calls) addusdens : 0.41s CPU 0.47s WALL ( 11 calls) Called by *egterg: h_psi : 9.90s CPU 10.96s WALL ( 1254 calls) s_psi : 1.12s CPU 1.33s WALL ( 1254 calls) g_psi : 0.01s CPU 0.04s WALL ( 894 calls) cdiaghg : 3.10s CPU 3.09s WALL ( 1194 calls) cegterg:over : 1.23s CPU 1.02s WALL ( 894 calls) cegterg:upda : 0.03s CPU 0.15s WALL ( 894 calls) cegterg:last : 0.02s CPU 0.07s WALL ( 343 calls) Called by h_psi: h_psi:vloc : 7.68s CPU 8.10s WALL ( 1254 calls) h_psi:vnl : 2.20s CPU 2.84s WALL ( 1254 calls) add_vuspsi : 0.49s CPU 0.89s WALL ( 1254 calls) General routines calbec : 2.30s CPU 2.24s WALL ( 1584 calls) fft : 1.19s CPU 2.67s WALL ( 335 calls) ffts : 0.03s CPU 0.12s WALL ( 88 calls) fftw : 8.63s CPU 8.82s WALL ( 104508 calls) interpolate : 0.19s CPU 0.28s WALL ( 88 calls) Parallel routines fft_scatter : 7.44s CPU 7.50s WALL ( 104931 calls) PWSCF : 0m33.03s CPU 1m21.76s WALL This run was terminated on: 0:36:21 31Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=