Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 7:45:53 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 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 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 Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 5D renormalized file Mo.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized file Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 3P 3P 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 45 23 6 2744 980 142 Max 46 24 7 2756 1003 149 Sum 3307 1675 463 198023 71505 10359 bravais-lattice index = 14 lattice parameter (alat) = 10.9302 a.u. unit-cell volume = 1455.6213 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 4 number of electrons = 100.00 number of Kohn-Sham states= 120 kinetic-energy cutoff = 51.0000 Ry charge density cutoff = 402.0000 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)= 10.930175 celldm(2)= 1.000000 celldm(3)= 1.287172 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 1.287172 ) 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 0.776897 ) 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 Tl read from file: /users/gautes/Pseudo/Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: cd969aa200d2b9b89aab382fbbb9d684 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1281 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. # 3 for Mo read from file: /users/gautes/Pseudo/Mo.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 20113fa3d0a6ce27e798500ceb8a7ae4 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1229 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. # 4 for Sc read from file: /users/gautes/Pseudo/Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: e27f768e72ba10e20459589e24f2b6a7 Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1173 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) Tl 13.00 204.38330 Tl( 1.00) Mo 14.00 95.94000 Mo( 1.00) Sc 11.00 44.95590 Sc( 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= 9 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.2589657), wk = 0.0416667 k( 3) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.1250000 k( 4) = ( 0.0000000 0.2886751 0.2589657), wk = 0.1250000 k( 5) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 -0.5773503 0.2589657), wk = 0.1250000 k( 7) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.1250000 k( 8) = ( 0.2500000 0.4330127 0.2589657), wk = 0.2500000 k( 9) = ( 0.0000000 0.2886751 -0.2589657), wk = 0.1250000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0416667 k( 3) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.1250000 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.1250000 k( 5) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.1250000 k( 7) = ( 0.2500000 0.2500000 0.0000000), wk = 0.1250000 k( 8) = ( 0.2500000 0.2500000 0.3333333), wk = 0.2500000 k( 9) = ( 0.0000000 0.2500000 -0.3333333), wk = 0.1250000 Dense grid: 198023 G-vectors FFT dimensions: ( 72, 72, 90) Smooth grid: 71505 G-vectors FFT dimensions: ( 50, 50, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.48 Mb ( 260, 120) NL pseudopotentials 0.49 Mb ( 130, 248) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 2745) G-vector shells 0.01 Mb ( 1380) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.90 Mb ( 260, 480) Each subspace H/S matrix 0.10 Mb ( 80, 80) Each matrix 0.91 Mb ( 248, 2, 120) Arrays for rho mixing 1.27 Mb ( 10368, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 99.99365, renormalised to 100.00000 Starting wfc are 142 randomized atomic wfcs total cpu time spent up to now is 5.8 secs per-process dynamical memory: 80.2 Mb Self-consistent Calculation iteration # 1 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 9.8 secs total energy = -750.27368048 Ry Harris-Foulkes estimate = -754.55770738 Ry estimated scf accuracy < 5.44036313 Ry iteration # 2 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.44E-03, avg # of iterations = 5.0 total cpu time spent up to now is 16.9 secs total energy = -748.54251478 Ry Harris-Foulkes estimate = -758.92145229 Ry estimated scf accuracy < 31.28791532 Ry iteration # 3 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.44E-03, avg # of iterations = 4.1 total cpu time spent up to now is 22.8 secs total energy = -753.46723867 Ry Harris-Foulkes estimate = -753.72664685 Ry estimated scf accuracy < 0.66692654 Ry iteration # 4 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.67E-04, avg # of iterations = 3.2 total cpu time spent up to now is 26.9 secs total energy = -753.53549198 Ry Harris-Foulkes estimate = -753.56280474 Ry estimated scf accuracy < 0.08565045 Ry iteration # 5 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.57E-05, avg # of iterations = 6.1 total cpu time spent up to now is 34.8 secs total energy = -753.57976535 Ry Harris-Foulkes estimate = -753.58998694 Ry estimated scf accuracy < 0.02167495 Ry iteration # 6 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.17E-05, avg # of iterations = 7.0 total cpu time spent up to now is 42.1 secs total energy = -753.58225650 Ry Harris-Foulkes estimate = -753.58692292 Ry estimated scf accuracy < 0.01155023 Ry iteration # 7 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.16E-05, avg # of iterations = 8.4 total cpu time spent up to now is 48.1 secs total energy = -753.58362271 Ry Harris-Foulkes estimate = -753.58568494 Ry estimated scf accuracy < 0.00464907 Ry iteration # 8 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.65E-06, avg # of iterations = 7.0 total cpu time spent up to now is 54.4 secs total energy = -753.58478104 Ry Harris-Foulkes estimate = -753.58489810 Ry estimated scf accuracy < 0.00040349 Ry iteration # 9 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.03E-07, avg # of iterations = 3.8 total cpu time spent up to now is 59.0 secs total energy = -753.58484012 Ry Harris-Foulkes estimate = -753.58485933 Ry estimated scf accuracy < 0.00006465 Ry iteration # 10 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.47E-08, avg # of iterations = 4.7 total cpu time spent up to now is 64.2 secs total energy = -753.58485684 Ry Harris-Foulkes estimate = -753.58485795 Ry estimated scf accuracy < 0.00000304 Ry iteration # 11 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.04E-09, avg # of iterations = 3.9 total cpu time spent up to now is 69.8 secs total energy = -753.58485815 Ry Harris-Foulkes estimate = -753.58485824 Ry estimated scf accuracy < 0.00000018 Ry iteration # 12 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.77E-10, avg # of iterations = 4.6 total cpu time spent up to now is 76.2 secs total energy = -753.58485828 Ry Harris-Foulkes estimate = -753.58485831 Ry estimated scf accuracy < 0.00000013 Ry iteration # 13 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.29E-10, avg # of iterations = 1.0 total cpu time spent up to now is 79.4 secs total energy = -753.58485826 Ry Harris-Foulkes estimate = -753.58485828 Ry estimated scf accuracy < 0.00000004 Ry iteration # 14 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.33E-11, avg # of iterations = 4.1 total cpu time spent up to now is 85.7 secs total energy = -753.58485828 Ry Harris-Foulkes estimate = -753.58485829 Ry estimated scf accuracy < 0.00000005 Ry iteration # 15 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.33E-11, avg # of iterations = 1.0 total cpu time spent up to now is 89.7 secs total energy = -753.58485827 Ry Harris-Foulkes estimate = -753.58485828 Ry estimated scf accuracy < 0.00000002 Ry iteration # 16 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-11, avg # of iterations = 4.0 total cpu time spent up to now is 96.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8995 PWs) bands (ev): -57.0699 -57.0699 -57.0698 -57.0698 -43.7936 -43.7936 -33.1139 -33.1139 -33.1134 -33.1134 -30.7204 -30.7204 -30.7193 -30.7193 -30.6919 -30.6919 -30.6918 -30.6918 -22.8346 -22.8346 -22.3419 -22.3419 -22.3309 -22.3309 -13.1538 -13.1538 -12.7460 -12.7460 -12.5711 -12.5711 -12.4825 -12.4825 -12.4005 -12.4005 -12.3008 -12.3008 -12.1447 -12.1447 -12.0162 -12.0162 -6.2922 -6.2922 -6.2564 -6.2564 -4.1264 -4.1264 -4.0937 -4.0937 -4.0795 -4.0795 -0.8352 -0.8352 -0.5733 -0.5733 -0.5506 -0.5506 -0.1088 -0.1088 -0.0780 -0.0780 -0.0616 -0.0616 0.0807 0.0807 0.0910 0.0910 0.1661 0.1661 0.2004 0.2004 0.2129 0.2129 1.0096 1.0096 1.6378 1.6378 1.6860 1.6860 1.7167 1.7167 1.9035 1.9035 1.9787 1.9787 2.1668 2.1668 2.7685 2.7685 2.9863 2.9863 3.0185 3.0185 3.0308 3.0308 3.1137 3.1137 3.1445 3.1445 3.2598 3.2598 7.0697 7.0697 7.0994 7.0994 7.7095 7.7095 7.8897 7.8897 8.9467 8.9467 9.1063 9.1063 9.5045 9.5045 9.5346 9.5346 9.7486 9.7487 9.7755 9.7755 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2590 ( 9008 PWs) bands (ev): -57.0700 -57.0700 -57.0698 -57.0698 -43.7936 -43.7936 -33.1138 -33.1138 -33.1136 -33.1136 -30.7202 -30.7202 -30.7196 -30.7196 -30.6919 -30.6919 -30.6918 -30.6918 -22.8347 -22.8347 -22.3419 -22.3419 -22.3309 -22.3309 -13.1366 -13.1366 -12.7720 -12.7720 -12.5677 -12.5677 -12.4808 -12.4808 -12.4063 -12.4063 -12.3026 -12.3026 -12.1257 -12.1257 -12.0245 -12.0245 -6.2922 -6.2922 -6.2556 -6.2556 -4.1265 -4.1265 -4.0929 -4.0929 -4.0768 -4.0768 -0.6885 -0.6885 -0.5599 -0.5599 -0.5351 -0.5351 -0.2141 -0.2141 -0.1484 -0.1484 -0.1181 -0.1181 0.0329 0.0329 0.0336 0.0336 0.2523 0.2523 0.2791 0.2791 0.2996 0.2996 0.7132 0.7132 1.6993 1.6993 1.7865 1.7865 1.8442 1.8442 1.8654 1.8654 1.9277 1.9277 1.9710 1.9710 2.8505 2.8505 2.8730 2.8730 2.9880 2.9880 3.1625 3.1625 3.1792 3.1792 3.2582 3.2582 3.2672 3.2672 7.1016 7.1016 7.1024 7.1024 7.9229 7.9229 8.0052 8.0052 8.6145 8.6145 8.8558 8.8558 9.1446 9.1446 9.2630 9.2630 9.7073 9.7074 9.7235 9.7235 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 8932 PWs) bands (ev): -57.0696 -57.0696 -57.0695 -57.0695 -43.7936 -43.7936 -33.1138 -33.1138 -33.1134 -33.1134 -30.7203 -30.7203 -30.7193 -30.7193 -30.6920 -30.6920 -30.6918 -30.6918 -22.8343 -22.8343 -22.3414 -22.3414 -22.3314 -22.3314 -13.0573 -13.0573 -12.8076 -12.8076 -12.5406 -12.5406 -12.5045 -12.5045 -12.4145 -12.4145 -12.3385 -12.3385 -12.1150 -12.1150 -12.0338 -12.0338 -6.2886 -6.2886 -6.2569 -6.2569 -4.1176 -4.1176 -4.0909 -4.0909 -4.0809 -4.0809 -0.8645 -0.8645 -0.7531 -0.7531 -0.5679 -0.5679 -0.5552 -0.5552 -0.2134 -0.2134 -0.1366 -0.1366 -0.0526 -0.0526 -0.0041 -0.0041 0.2616 0.2616 0.3548 0.3548 0.9373 0.9373 1.1225 1.1225 1.4782 1.4782 1.8348 1.8348 1.9257 1.9257 2.0281 2.0281 2.0946 2.0946 2.2930 2.2930 2.6842 2.6842 2.6969 2.6969 2.9019 2.9019 2.9252 2.9252 3.0813 3.0813 3.1863 3.1863 3.2530 3.2530 7.2790 7.2790 7.4917 7.4917 7.7368 7.7368 7.9926 7.9926 8.7258 8.7258 8.8346 8.8346 9.1471 9.1471 9.1589 9.1589 9.5436 9.5436 9.6170 9.6170 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.2590 ( 8964 PWs) bands (ev): -57.0698 -57.0698 -57.0696 -57.0696 -43.7936 -43.7936 -33.1138 -33.1138 -33.1136 -33.1136 -30.7201 -30.7201 -30.7197 -30.7197 -30.6919 -30.6919 -30.6919 -30.6919 -22.8344 -22.8344 -22.3415 -22.3415 -22.3314 -22.3314 -13.0456 -13.0456 -12.8199 -12.8199 -12.5393 -12.5393 -12.5034 -12.5034 -12.4156 -12.4156 -12.3401 -12.3401 -12.1152 -12.1152 -12.0330 -12.0330 -6.2886 -6.2886 -6.2562 -6.2562 -4.1178 -4.1178 -4.0904 -4.0904 -4.0784 -4.0784 -0.8793 -0.8793 -0.7913 -0.7913 -0.5722 -0.5722 -0.4117 -0.4117 -0.2302 -0.2302 -0.1552 -0.1552 -0.0105 -0.0105 0.1135 0.1135 0.1392 0.1392 0.3485 0.3485 0.7001 0.7001 1.1503 1.1503 1.5889 1.5889 1.8492 1.8492 1.8733 1.8733 1.9389 1.9389 1.9900 1.9900 2.2989 2.2989 2.6691 2.6691 2.7556 2.7556 3.0374 3.0374 3.0775 3.0775 3.1081 3.1081 3.1488 3.1488 3.2147 3.2147 7.3615 7.3615 7.5016 7.5016 7.6954 7.6954 8.1224 8.1224 8.5083 8.5083 8.8310 8.8310 9.1339 9.1339 9.2871 9.2871 9.4651 9.4651 9.5999 9.5999 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 8930 PWs) bands (ev): -57.0697 -57.0697 -57.0695 -57.0695 -43.7936 -43.7936 -33.1138 -33.1138 -33.1135 -33.1135 -30.7201 -30.7201 -30.7196 -30.7196 -30.6921 -30.6921 -30.6918 -30.6918 -22.8340 -22.8340 -22.3411 -22.3411 -22.3319 -22.3319 -12.9446 -12.9446 -12.7374 -12.7374 -12.7251 -12.7251 -12.5132 -12.5132 -12.4203 -12.4203 -12.3226 -12.3226 -12.0815 -12.0815 -12.0633 -12.0633 -6.2852 -6.2852 -6.2575 -6.2575 -4.1095 -4.1095 -4.0879 -4.0879 -4.0823 -4.0823 -1.1917 -1.1917 -0.6931 -0.6931 -0.5598 -0.5598 -0.5204 -0.5204 -0.3327 -0.3327 -0.2321 -0.2321 -0.2058 -0.2058 -0.0083 -0.0083 0.2771 0.2771 0.4569 0.4569 1.1462 1.1462 1.2667 1.2667 1.4984 1.4984 1.8566 1.8566 2.1215 2.1215 2.2760 2.2760 2.3803 2.3803 2.4730 2.4730 2.5601 2.5601 2.5974 2.5974 2.6587 2.6587 2.8262 2.8262 2.8524 2.8524 3.0408 3.0408 3.3171 3.3171 7.4679 7.4679 7.8603 7.8603 7.9902 7.9902 8.1943 8.1943 8.3238 8.3238 8.5294 8.5294 8.7287 8.7287 9.2473 9.2473 9.5466 9.5466 9.7151 9.7151 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2590 ( 8940 PWs) bands (ev): -57.0697 -57.0697 -57.0696 -57.0696 -43.7936 -43.7936 -33.1137 -33.1137 -33.1136 -33.1136 -30.7200 -30.7200 -30.7197 -30.7197 -30.6921 -30.6921 -30.6918 -30.6918 -22.8341 -22.8341 -22.3412 -22.3412 -22.3319 -22.3319 -12.9445 -12.9445 -12.7333 -12.7333 -12.7235 -12.7235 -12.5117 -12.5117 -12.4228 -12.4228 -12.3252 -12.3252 -12.0948 -12.0948 -12.0523 -12.0523 -6.2852 -6.2852 -6.2569 -6.2569 -4.1096 -4.1096 -4.0875 -4.0875 -4.0799 -4.0799 -1.0956 -1.0956 -0.8954 -0.8954 -0.6098 -0.6098 -0.4163 -0.4163 -0.2942 -0.2942 -0.1758 -0.1758 -0.1614 -0.1614 0.0897 0.0897 0.1307 0.1307 0.3589 0.3589 1.0095 1.0095 1.4747 1.4747 1.5982 1.5982 1.8376 1.8376 1.8983 1.8983 2.2539 2.2539 2.3345 2.3345 2.3919 2.3919 2.4852 2.4852 2.7213 2.7213 2.7360 2.7360 2.8379 2.8379 2.9770 2.9770 3.2020 3.2020 3.2135 3.2135 7.3625 7.3625 7.9670 7.9670 8.0268 8.0268 8.1669 8.1669 8.2416 8.2416 8.5918 8.5918 8.8012 8.8012 9.3721 9.3721 9.5449 9.5449 9.6903 9.6903 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 8948 PWs) bands (ev): -57.0697 -57.0697 -57.0696 -57.0696 -43.7936 -43.7936 -33.1138 -33.1138 -33.1136 -33.1136 -30.7201 -30.7201 -30.7196 -30.7196 -30.6921 -30.6921 -30.6919 -30.6919 -22.8340 -22.8340 -22.3411 -22.3411 -22.3319 -22.3319 -12.9093 -12.9093 -12.8379 -12.8379 -12.6746 -12.6746 -12.4775 -12.4775 -12.4095 -12.4095 -12.3549 -12.3549 -12.0869 -12.0869 -12.0573 -12.0573 -6.2852 -6.2852 -6.2575 -6.2575 -4.1090 -4.1090 -4.0885 -4.0885 -4.0823 -4.0823 -1.1829 -1.1829 -0.6530 -0.6530 -0.6148 -0.6148 -0.5188 -0.5188 -0.4743 -0.4743 -0.2553 -0.2553 -0.1636 -0.1636 0.2003 0.2003 0.3415 0.3415 0.3649 0.3649 1.2579 1.2579 1.2610 1.2610 1.4369 1.4369 1.7362 1.7362 1.9440 1.9440 2.2672 2.2672 2.4249 2.4249 2.4850 2.4850 2.5664 2.5664 2.6214 2.6214 2.8173 2.8173 2.8404 2.8404 2.8539 2.8539 3.1150 3.1150 3.1875 3.1875 7.6081 7.6081 7.6231 7.6231 7.9716 7.9716 8.0971 8.0971 8.5166 8.5166 8.6231 8.6231 8.9545 8.9545 9.2433 9.2433 9.2971 9.2971 9.6668 9.6668 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.2590 ( 8946 PWs) bands (ev): -57.0697 -57.0697 -57.0696 -57.0696 -43.7936 -43.7936 -33.1137 -33.1137 -33.1136 -33.1136 -30.7200 -30.7200 -30.7198 -30.7198 -30.6920 -30.6920 -30.6919 -30.6919 -22.8341 -22.8341 -22.3411 -22.3411 -22.3319 -22.3319 -12.9024 -12.9024 -12.8427 -12.8427 -12.6716 -12.6716 -12.4761 -12.4761 -12.4132 -12.4132 -12.3566 -12.3566 -12.0913 -12.0913 -12.0543 -12.0543 -6.2852 -6.2852 -6.2569 -6.2569 -4.1092 -4.1092 -4.0882 -4.0882 -4.0799 -4.0799 -1.0925 -1.0925 -0.8548 -0.8548 -0.5959 -0.5959 -0.4611 -0.4611 -0.3555 -0.3555 -0.2603 -0.2603 -0.0907 -0.0907 0.1413 0.1413 0.1570 0.1570 0.2939 0.2939 1.2165 1.2165 1.3689 1.3689 1.6129 1.6129 1.7774 1.7774 1.9269 1.9269 2.1684 2.1684 2.3015 2.3015 2.4186 2.4186 2.4780 2.4780 2.6937 2.6937 2.8148 2.8148 2.8535 2.8535 3.0270 3.0270 3.1225 3.1225 3.2382 3.2382 7.5215 7.5215 7.7041 7.7041 7.8951 7.8951 8.1330 8.1330 8.5225 8.5225 8.6520 8.6520 8.9918 8.9918 9.2538 9.2538 9.4304 9.4304 9.5098 9.5098 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.2590 ( 8964 PWs) bands (ev): -57.0698 -57.0698 -57.0697 -57.0697 -43.7936 -43.7936 -33.1138 -33.1138 -33.1136 -33.1136 -30.7201 -30.7201 -30.7196 -30.7196 -30.6920 -30.6920 -30.6918 -30.6918 -22.8344 -22.8344 -22.3415 -22.3415 -22.3314 -22.3314 -13.0430 -13.0430 -12.8233 -12.8233 -12.5377 -12.5377 -12.5071 -12.5071 -12.4132 -12.4132 -12.3413 -12.3413 -12.1100 -12.1100 -12.0366 -12.0366 -6.2886 -6.2886 -6.2562 -6.2562 -4.1178 -4.1178 -4.0904 -4.0904 -4.0784 -4.0784 -0.8344 -0.8344 -0.7752 -0.7752 -0.5381 -0.5381 -0.4335 -0.4335 -0.2740 -0.2740 -0.2291 -0.2291 -0.0559 -0.0559 0.1298 0.1298 0.1913 0.1913 0.2619 0.2619 0.8002 0.8002 1.1210 1.1210 1.6757 1.6757 1.8278 1.8278 1.8671 1.8671 1.9648 1.9648 2.1019 2.1019 2.1780 2.1780 2.6664 2.6664 2.8163 2.8163 2.9434 2.9434 3.0043 3.0043 3.0792 3.0792 3.2026 3.2026 3.2507 3.2507 7.3815 7.3815 7.5746 7.5746 7.7850 7.7850 7.9537 7.9537 8.4958 8.4958 8.8011 8.8011 9.1519 9.1519 9.2788 9.2788 9.4150 9.4150 9.5660 9.5660 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.6214 ev ! total energy = -753.58485828 Ry Harris-Foulkes estimate = -753.58485828 Ry estimated scf accuracy < 7.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -437.69934322 Ry hartree contribution = 258.14442880 Ry xc contribution = -147.97847782 Ry ewald contribution = -426.05146604 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 16 iterations Writing output data file ScTlxMoO4x2.save init_run : 1.85s CPU 1.97s WALL ( 1 calls) electrons : 90.08s CPU 91.06s WALL ( 1 calls) Called by init_run: wfcinit : 1.29s CPU 1.33s WALL ( 1 calls) potinit : 0.07s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 77.38s CPU 78.15s WALL ( 16 calls) sum_band : 10.21s CPU 10.33s WALL ( 16 calls) v_of_rho : 0.16s CPU 0.18s WALL ( 17 calls) v_h : 0.01s CPU 0.02s WALL ( 17 calls) v_xc : 0.16s CPU 0.16s WALL ( 17 calls) newd : 2.24s CPU 2.28s WALL ( 17 calls) mix_rho : 0.12s CPU 0.11s WALL ( 16 calls) Called by c_bands: init_us_2 : 0.10s CPU 0.11s WALL ( 297 calls) cegterg : 76.28s CPU 77.01s WALL ( 144 calls) Called by sum_band: sum_band:bec : 0.89s CPU 0.86s WALL ( 144 calls) addusdens : 1.95s CPU 1.96s WALL ( 16 calls) Called by *egterg: h_psi : 38.66s CPU 39.36s WALL ( 791 calls) s_psi : 2.72s CPU 2.63s WALL ( 791 calls) g_psi : 0.04s CPU 0.05s WALL ( 638 calls) cdiaghg : 28.50s CPU 28.56s WALL ( 782 calls) cegterg:over : 3.03s CPU 3.13s WALL ( 638 calls) cegterg:upda : 2.20s CPU 2.13s WALL ( 638 calls) cegterg:last : 0.64s CPU 0.66s WALL ( 144 calls) cdiaghg:chol : 1.15s CPU 1.12s WALL ( 782 calls) cdiaghg:inve : 0.88s CPU 0.86s WALL ( 782 calls) cdiaghg:para : 1.88s CPU 2.00s WALL ( 1564 calls) Called by h_psi: h_psi:vloc : 33.32s CPU 33.96s WALL ( 791 calls) h_psi:vnl : 5.26s CPU 5.31s WALL ( 791 calls) add_vuspsi : 2.49s CPU 2.55s WALL ( 791 calls) General routines calbec : 3.69s CPU 3.71s WALL ( 935 calls) fft : 0.45s CPU 0.43s WALL ( 511 calls) ffts : 0.02s CPU 0.04s WALL ( 132 calls) fftw : 37.25s CPU 38.02s WALL ( 231920 calls) interpolate : 0.15s CPU 0.16s WALL ( 132 calls) Parallel routines fft_scatter : 27.01s CPU 27.55s WALL ( 232563 calls) PWSCF : 1m37.83s CPU 1m40.26s WALL This run was terminated on: 7:47:33 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=