Program PWSCF v.5.1.1 starts on 20Dec2015 at 0:35:33 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 file Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 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 97 37 10 5029 1157 178 Max 98 38 11 5034 1183 185 Sum 4701 1781 509 241497 56259 8709 bravais-lattice index = 14 lattice parameter (alat) = 11.6672 a.u. unit-cell volume = 1588.1678 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 84.00 number of Kohn-Sham states= 100 kinetic-energy cutoff = 41.0000 Ry charge density cutoff = 433.0000 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)= 11.667168 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 1.000000 ) PseudoPot. # 1 for S read from file: /home/autes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 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 1151 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 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. # 3 for Pt read from file: /home/autes/Pseudo/Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5a767c0d250ba2b616d7addddc548ecc 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 1277 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 S 6.00 32.06500 S( 1.00) Sb 5.00 121.76000 Sb( 1.00) Pt 10.00 195.08400 Pt( 1.00) 12 Sym. Ops. (no inversion) found ( 9 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 =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.5000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 120 deg rotation - cart. axis [-1,-1,-1] cryst. s( 5) = ( 0 0 1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s( 5) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 6 120 deg rotation - cart. axis [-1,1,1] cryst. s( 6) = ( 0 0 -1 ) f =( 0.0000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 ) ( -0.0000000 0.0000000 1.0000000 ) ( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) isym = 7 120 deg rotation - cart. axis [1,1,-1] cryst. s( 7) = ( 0 0 -1 ) f =( 0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) cart. s( 7) = ( -0.0000000 1.0000000 -0.0000000 ) f =( 0.5000000 ) ( -0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) isym = 8 120 deg rotation - cart. axis [1,-1,1] cryst. s( 8) = ( 0 0 1 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 -1 0 ) ( -0.5000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( -0.5000000 ) isym = 9 120 deg rotation - cart. axis [1,1,1] cryst. s( 9) = ( 0 1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s( 9) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 10 120 deg rotation - cart. axis [-1,1,-1] cryst. s(10) = ( 0 -1 0 ) f =( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) ( 1 0 0 ) ( 0.0000000 ) cart. s(10) = ( -0.0000000 -0.0000000 1.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) isym = 11 120 deg rotation - cart. axis [1,-1,-1] cryst. s(11) = ( 0 -1 0 ) f =( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) ( -1 0 0 ) ( -0.5000000 ) cart. s(11) = ( -0.0000000 0.0000000 -1.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) isym = 12 120 deg rotation - cart. axis [-1,-1,1] cryst. s(12) = ( 0 1 0 ) f =( 0.0000000 ) ( 0 0 -1 ) ( -0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) cart. s(12) = ( 0.0000000 -0.0000000 -1.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) double point group T (23) there are 7 classes and 3 irreducible representations the character table: E -E 3C2 4C3 -4C3 4C3' -4C3' -3C2 G_5 2.00 -2.00 0.00 1.00 -1.00 1.00 -1.00 G_6 2.00 -2.00 0.00 0.50 -0.50 -0.50 0.50 G_7 2.00 -2.00 0.00 0.50 -0.50 -0.50 0.50 imaginary part E -E 3C2 4C3 -4C3 4C3' -4C3' -3C2 G_5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_6 0.00 0.00 0.00 0.87 -0.87 0.87 -0.87 G_7 0.00 0.00 0.00 -0.87 0.87 -0.87 0.87 the symmetry operations in each class: E 1 3C2 -3C2 2 -2 3 -3 4 -4 4C3' 5 7 8 6 4C3 9 12 10 11 -E -1 -4C3' -5 -7 -8 -6 -4C3 -9 -12 -10 -11 Cartesian axes number of k points= 11 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0937500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0468750 k( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.1875000 k( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500 k( 6) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 7) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1250000 k( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.1875000 k( 9) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0937500 k( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 11) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0937500 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0937500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0468750 k( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.1875000 k( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500 k( 6) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 7) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1250000 k( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.1875000 k( 9) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0937500 k( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 11) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0937500 Dense grid: 241497 G-vectors FFT dimensions: ( 80, 80, 80) Smooth grid: 56259 G-vectors FFT dimensions: ( 48, 48, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.48 Mb ( 314, 100) NL pseudopotentials 0.98 Mb ( 157, 408) Each V/rho on FFT grid 0.20 Mb ( 12800) Each G-vector array 0.04 Mb ( 5032) G-vector shells 0.01 Mb ( 944) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.92 Mb ( 314, 400) Each subspace H/S matrix 2.44 Mb ( 400, 400) Each matrix 1.25 Mb ( 408, 2, 100) Arrays for rho mixing 1.56 Mb ( 12800, 8) Initial potential from superposition of free atoms starting charge 83.99684, renormalised to 84.00000 Starting wfc are 136 randomized atomic wfcs total cpu time spent up to now is 47.3 secs per-process dynamical memory: 66.8 Mb Self-consistent Calculation iteration # 1 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.41E-04, avg # of iterations = 2.4 total cpu time spent up to now is 73.9 secs total energy = -424.20030789 Ry Harris-Foulkes estimate = -424.41291456 Ry estimated scf accuracy < 0.58563249 Ry iteration # 2 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.97E-04, avg # of iterations = 2.2 total cpu time spent up to now is 85.8 secs total energy = -424.27689073 Ry Harris-Foulkes estimate = -424.29189063 Ry estimated scf accuracy < 0.08449851 Ry iteration # 3 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.01E-04, avg # of iterations = 2.1 total cpu time spent up to now is 96.9 secs total energy = -424.27446186 Ry Harris-Foulkes estimate = -424.28362922 Ry estimated scf accuracy < 0.03506776 Ry iteration # 4 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.17E-05, avg # of iterations = 3.8 total cpu time spent up to now is 112.1 secs total energy = -424.27998453 Ry Harris-Foulkes estimate = -424.28132057 Ry estimated scf accuracy < 0.00251443 Ry iteration # 5 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.99E-06, avg # of iterations = 7.1 total cpu time spent up to now is 140.9 secs total energy = -424.28080663 Ry Harris-Foulkes estimate = -424.28149961 Ry estimated scf accuracy < 0.00179744 Ry iteration # 6 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.14E-06, avg # of iterations = 2.1 total cpu time spent up to now is 153.6 secs total energy = -424.28112151 Ry Harris-Foulkes estimate = -424.28127666 Ry estimated scf accuracy < 0.00031060 Ry iteration # 7 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.70E-07, avg # of iterations = 2.1 total cpu time spent up to now is 166.9 secs total energy = -424.28122838 Ry Harris-Foulkes estimate = -424.28126999 Ry estimated scf accuracy < 0.00013035 Ry iteration # 8 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.55E-07, avg # of iterations = 2.0 total cpu time spent up to now is 178.3 secs total energy = -424.28125600 Ry Harris-Foulkes estimate = -424.28124672 Ry estimated scf accuracy < 0.00001131 Ry iteration # 9 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.35E-08, avg # of iterations = 4.0 total cpu time spent up to now is 197.7 secs total energy = -424.28127556 Ry Harris-Foulkes estimate = -424.28127100 Ry estimated scf accuracy < 0.00001163 Ry iteration # 10 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.35E-08, avg # of iterations = 2.0 total cpu time spent up to now is 210.8 secs total energy = -424.28128679 Ry Harris-Foulkes estimate = -424.28127843 Ry estimated scf accuracy < 0.00000377 Ry iteration # 11 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.49E-09, avg # of iterations = 3.0 total cpu time spent up to now is 226.9 secs total energy = -424.28129193 Ry Harris-Foulkes estimate = -424.28130551 Ry estimated scf accuracy < 0.00000909 Ry iteration # 12 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.49E-09, avg # of iterations = 3.0 negative rho (up, down): 1.685E-05 0.000E+00 total cpu time spent up to now is 243.7 secs total energy = -424.28130462 Ry Harris-Foulkes estimate = -424.28133175 Ry estimated scf accuracy < 0.00000123 Ry iteration # 13 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.46E-09, avg # of iterations = 3.9 negative rho (up, down): 2.855E-04 0.000E+00 total cpu time spent up to now is 263.7 secs total energy = -424.28131332 Ry Harris-Foulkes estimate = -424.28134979 Ry estimated scf accuracy < 0.00000047 Ry iteration # 14 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.56E-10, avg # of iterations = 3.9 negative rho (up, down): 3.571E-04 0.000E+00 total cpu time spent up to now is 284.0 secs total energy = -424.28135783 Ry Harris-Foulkes estimate = -424.28135739 Ry estimated scf accuracy < 0.00000007 Ry iteration # 15 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.16E-11, avg # of iterations = 3.9 negative rho (up, down): 4.284E-04 0.000E+00 total cpu time spent up to now is 305.9 secs total energy = -424.28135991 Ry Harris-Foulkes estimate = -424.28136023 Ry estimated scf accuracy < 0.00000002 Ry iteration # 16 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.99E-11, avg # of iterations = 4.2 negative rho (up, down): 4.381E-04 0.000E+00 total cpu time spent up to now is 327.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7075 PWs) bands (ev): -4.1968 -4.1968 -3.0021 -3.0021 -3.0021 -3.0021 -2.9989 -2.9989 0.6634 0.6634 0.7510 0.7510 0.7510 0.7510 1.2187 1.2187 4.1950 4.1950 4.1950 4.1950 4.3188 4.3188 4.9428 4.9428 4.9428 4.9428 5.1008 5.1008 5.4155 5.4155 5.4155 5.4155 5.5184 5.5184 5.5616 5.5616 5.5616 5.5616 5.8871 5.8871 5.9171 5.9171 5.9171 5.9171 6.3372 6.3372 6.4442 6.4442 6.4442 6.4442 6.8083 6.8083 6.8427 6.8427 6.8427 6.8427 6.9704 6.9704 7.1025 7.1025 7.1025 7.1025 7.5544 7.5544 7.5544 7.5544 7.7976 7.7976 7.9692 7.9692 8.0266 8.0266 8.0266 8.0266 8.3291 8.3291 8.4946 8.4946 8.4946 8.4946 10.6445 10.6445 10.6445 10.6445 10.7124 10.7124 12.0716 12.0716 12.9392 12.9392 12.9392 12.9392 13.2063 13.2063 13.8648 13.8648 13.8648 13.8648 14.6347 14.6347 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 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 0.2500 ( 7024 PWs) bands (ev): -4.0338 -4.0337 -3.2073 -3.2055 -2.9548 -2.9522 -2.9196 -2.9191 0.3089 0.3579 0.6588 0.7067 0.8944 0.9991 1.0133 1.0208 4.2117 4.2191 4.2737 4.3481 4.3691 4.3804 4.4990 4.5839 4.8827 4.8843 5.0375 5.0662 5.1375 5.1384 5.2570 5.3313 5.3508 5.3599 5.4888 5.5122 5.5232 5.5810 5.8529 5.8617 5.9437 5.9964 6.1274 6.2746 6.3269 6.4561 6.5333 6.6317 6.6639 6.6937 6.7400 6.7831 6.7988 6.9444 6.9591 6.9852 7.0501 7.1140 7.1966 7.2480 7.3757 7.4118 7.5098 7.6138 7.7530 7.7718 7.7989 7.9167 7.9358 7.9676 8.0733 8.2032 8.2540 8.2565 8.3875 8.4488 8.6213 8.7435 8.8398 8.8999 10.4516 10.4676 10.8163 10.8409 11.1248 11.1479 12.3862 12.4324 12.4400 12.4936 12.6175 12.7037 12.9432 12.9640 13.1170 13.1220 13.7969 13.7973 14.0235 14.0250 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 0.0036 0.0007 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 0.0000-0.5000 ( 7032 PWs) bands (ev): -3.6242 -3.6242 -3.6235 -3.6235 -2.8923 -2.8923 -2.8894 -2.8894 0.3085 0.3085 0.3561 0.3561 0.9459 0.9459 1.0250 1.0250 4.0939 4.0939 4.0958 4.0958 4.4094 4.4094 4.4377 4.4377 4.6894 4.6894 4.7213 4.7213 5.3024 5.3024 5.3232 5.3232 5.4762 5.4762 5.5412 5.5412 5.8694 5.8694 5.9288 5.9288 6.0392 6.0392 6.1111 6.1111 6.3645 6.3645 6.4734 6.4734 6.6807 6.6807 6.7527 6.7527 6.8580 6.8580 7.0597 7.0597 7.2926 7.2926 7.3372 7.3372 7.6444 7.6444 7.6898 7.6898 7.8989 7.8989 7.9181 7.9181 8.1587 8.1587 8.2456 8.2456 8.5749 8.5749 8.6401 8.6401 8.7609 8.7609 8.7728 8.7728 10.8111 10.8111 10.8299 10.8299 11.8427 11.8427 11.9015 11.9015 12.2330 12.2330 12.2577 12.2577 12.9782 12.9782 13.0754 13.0754 13.7107 13.7107 13.8408 13.8408 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 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 0.2500 0.2500 ( 7027 PWs) bands (ev): -3.8801 -3.8797 -3.1991 -3.1973 -3.0265 -3.0231 -2.9019 -2.8996 0.1413 0.1764 0.4980 0.5381 0.8370 0.8932 0.9600 0.9814 4.0923 4.1512 4.2053 4.2461 4.4553 4.4767 4.6050 4.6604 4.7685 4.8194 4.8351 4.9254 4.9706 4.9890 5.1104 5.1343 5.4143 5.4631 5.5548 5.5882 5.6692 5.7632 5.8201 5.8967 6.0039 6.0682 6.1227 6.2116 6.3499 6.3541 6.4784 6.5948 6.7827 6.7972 6.8250 6.8743 6.9608 7.0521 7.0704 7.1685 7.2544 7.2989 7.4355 7.4464 7.4923 7.5747 7.6081 7.6604 7.7946 7.8165 7.9618 8.0186 8.0871 8.1438 8.1755 8.2159 8.3046 8.3972 8.4481 8.5553 8.7062 8.7740 8.9831 9.0843 10.4880 10.5348 10.7577 10.8377 11.3400 11.4619 12.0479 12.1914 12.2404 12.3508 12.5099 12.6893 12.7630 12.8432 13.0690 13.1663 13.2237 13.2456 13.9129 13.9183 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 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 0.2500-0.5000 ( 7074 PWs) bands (ev): -3.5055 -3.5055 -3.5047 -3.5047 -2.9462 -2.9462 -2.9411 -2.9411 0.1487 0.1487 0.1804 0.1804 0.8552 0.8552 0.8998 0.8998 4.1828 4.1828 4.2315 4.2315 4.3365 4.3365 4.4107 4.4107 4.5657 4.5657 4.6404 4.6404 5.0477 5.0477 5.0882 5.0882 5.6347 5.6347 5.7761 5.7761 5.8556 5.8556 5.8946 5.8946 6.1315 6.1315 6.2751 6.2751 6.3593 6.3593 6.5786 6.5786 6.7854 6.7854 6.9932 6.9932 7.0299 7.0299 7.1765 7.1765 7.3448 7.3448 7.4344 7.4344 7.6299 7.6299 7.7353 7.7353 7.9022 7.9022 8.0411 8.0411 8.1489 8.1489 8.3185 8.3185 8.6135 8.6135 8.7018 8.7018 8.9251 8.9251 9.1073 9.1073 10.7500 10.7500 10.8239 10.8239 11.6428 11.6428 11.7559 11.7559 11.9205 11.9205 11.9602 11.9602 12.8306 12.8306 12.9033 12.9033 13.6498 13.6498 13.7343 13.7343 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 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 = 0.0000-0.5000-0.5000 ( 7000 PWs) bands (ev): -3.3170 -3.3170 -3.3170 -3.3170 -3.0667 -3.0667 -3.0667 -3.0667 -0.0080 -0.0080 -0.0080 -0.0080 0.8149 0.8149 0.8149 0.8149 4.0415 4.0415 4.0415 4.0415 4.2186 4.2186 4.2186 4.2186 4.7838 4.7838 4.7838 4.7838 4.9296 4.9296 4.9296 4.9296 5.8458 5.8458 5.8458 5.8458 6.0117 6.0117 6.0117 6.0117 6.4485 6.4485 6.4485 6.4485 6.7212 6.7212 6.7212 6.7212 6.9748 6.9748 6.9748 6.9748 7.0389 7.0389 7.0389 7.0389 7.3901 7.3901 7.3901 7.3901 7.5067 7.5067 7.5067 7.5067 7.9242 7.9242 7.9242 7.9242 8.1115 8.1115 8.1115 8.1115 9.0830 9.0830 9.0830 9.0830 9.2043 9.2043 9.2043 9.2043 11.1520 11.1520 11.1520 11.1520 11.3764 11.3764 11.3764 11.3764 11.7117 11.7117 11.7117 11.7117 12.4221 12.4221 12.4221 12.4221 13.8222 13.8222 13.8222 13.8222 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 0.0005 0.0005 0.0005 0.0005 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 0.2500 0.2500 ( 7064 PWs) bands (ev): -3.7364 -3.7360 -3.1655 -3.1650 -3.0418 -3.0417 -2.9223 -2.9219 0.0138 0.0402 0.3484 0.3685 0.7420 0.7739 0.8152 0.8207 4.0502 4.0536 4.1687 4.1690 4.2978 4.3177 4.6600 4.7046 4.7154 4.7249 4.8409 4.8443 5.0923 5.1405 5.1673 5.1775 5.2488 5.3124 5.5436 5.5528 5.5929 5.6102 6.0236 6.0826 6.3170 6.3865 6.4304 6.5178 6.5489 6.6224 6.6447 6.7008 6.7286 6.8389 6.8420 6.8739 7.0742 7.1314 7.1839 7.2425 7.3870 7.4266 7.4331 7.4698 7.5463 7.6058 7.6188 7.6256 7.7300 7.8384 7.9334 8.0621 8.1136 8.2152 8.2575 8.2680 8.3306 8.3743 8.5683 8.6138 8.8722 8.9179 8.9426 9.0067 10.5192 10.5432 10.7863 10.7939 11.6838 11.6994 11.8177 11.9107 12.0470 12.0952 12.4549 12.5596 12.8952 12.9166 12.9350 13.0233 13.1467 13.2206 13.5424 13.6003 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 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 0.2500-0.5000 ( 7048 PWs) bands (ev): -3.3993 -3.3993 -3.3974 -3.3974 -2.9684 -2.9684 -2.9629 -2.9629 0.0269 0.0269 0.0505 0.0505 0.6706 0.6706 0.7050 0.7050 3.9643 3.9643 4.0238 4.0238 4.3554 4.3554 4.4087 4.4087 4.6528 4.6528 4.7877 4.7877 5.0664 5.0664 5.1537 5.1537 5.5804 5.5804 5.7429 5.7429 6.0471 6.0471 6.1461 6.1461 6.2585 6.2585 6.4183 6.4183 6.6322 6.6322 6.7233 6.7233 6.9062 6.9062 7.0221 7.0221 7.1648 7.1648 7.2848 7.2848 7.3858 7.3858 7.4292 7.4292 7.6270 7.6270 7.7331 7.7331 7.9483 7.9483 8.0709 8.0709 8.1576 8.1576 8.2763 8.2763 8.5038 8.5038 8.6182 8.6182 8.9413 8.9413 9.1278 9.1278 10.7030 10.7030 10.7678 10.7678 11.4802 11.4802 11.5695 11.5695 12.0980 12.0980 12.2161 12.2161 12.6968 12.6968 12.7794 12.7794 13.5972 13.5972 13.6977 13.6977 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 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 = 0.2500-0.5000-0.5000 ( 7048 PWs) bands (ev): -3.2342 -3.2342 -3.2329 -3.2329 -3.0453 -3.0453 -3.0439 -3.0439 -0.0726 -0.0726 -0.0671 -0.0671 0.4914 0.4914 0.4989 0.4989 4.0042 4.0042 4.0345 4.0345 4.1105 4.1105 4.1737 4.1737 4.8014 4.8014 4.9371 4.9371 4.9951 4.9951 5.0114 5.0114 5.8884 5.8884 5.9653 5.9653 6.0727 6.0727 6.1023 6.1023 6.6097 6.6097 6.6812 6.6812 6.7985 6.7985 6.8555 6.8555 7.0067 7.0067 7.0191 7.0191 7.2007 7.2007 7.2013 7.2013 7.4100 7.4100 7.4655 7.4655 7.5474 7.5474 7.5722 7.5722 8.0094 8.0094 8.1013 8.1013 8.1523 8.1523 8.1996 8.1996 8.9098 8.9098 8.9717 8.9717 8.9992 8.9992 9.0201 9.0201 10.6716 10.6716 10.7087 10.7087 11.0577 11.0577 11.0701 11.0701 12.3318 12.3318 12.3330 12.3330 12.4158 12.4158 12.4824 12.4824 13.9298 13.9298 13.9599 13.9600 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 0.3317 0.3317 0.1657 0.1657 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 =-0.5000-0.5000-0.5000 ( 7088 PWs) bands (ev): -3.0868 -3.0868 -3.0829 -3.0829 -3.0829 -3.0829 -3.0829 -3.0829 0.0198 0.0198 0.0363 0.0363 0.0363 0.0363 0.0363 0.0363 4.0097 4.0097 4.0097 4.0097 4.0097 4.0097 4.1037 4.1037 4.8602 4.8602 5.0551 5.0551 5.0551 5.0551 5.0551 5.0551 6.1739 6.1739 6.2006 6.2006 6.2006 6.2006 6.2006 6.2006 6.6231 6.6231 6.6231 6.6231 6.6231 6.6231 6.7186 6.7186 7.0541 7.0541 7.1084 7.1084 7.1084 7.1084 7.1084 7.1084 7.5972 7.5972 7.6615 7.6615 7.6615 7.6615 7.6615 7.6615 8.4588 8.4588 8.4588 8.4588 8.4588 8.4588 8.7250 8.7250 8.8166 8.8166 8.8253 8.8253 8.8253 8.8253 8.8253 8.8253 10.4019 10.4019 10.4019 10.4019 10.4019 10.4019 10.4740 10.4740 12.4693 12.4693 12.4693 12.4693 12.4693 12.4693 12.5227 12.5227 13.8992 13.8992 13.8992 13.8992 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 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 = 0.0000-0.5000 0.2500 ( 7074 PWs) bands (ev): -3.5060 -3.5060 -3.5043 -3.5043 -2.9455 -2.9455 -2.9411 -2.9411 0.1340 0.1340 0.1661 0.1661 0.8772 0.8772 0.9337 0.9337 3.9185 3.9185 3.9854 3.9854 4.4237 4.4237 4.4960 4.4960 4.7255 4.7255 4.8462 4.8462 5.0775 5.0775 5.1812 5.1812 5.6256 5.6256 5.7541 5.7541 5.9089 5.9089 6.0451 6.0451 6.0714 6.0714 6.1669 6.1669 6.3529 6.3529 6.3932 6.3932 6.7890 6.7890 6.8980 6.8980 7.0964 7.0964 7.2062 7.2062 7.3566 7.3566 7.4414 7.4414 7.5792 7.5792 7.7556 7.7556 7.9396 7.9396 7.9857 7.9857 8.2182 8.2182 8.3322 8.3322 8.5383 8.5383 8.6266 8.6266 8.9180 8.9180 9.0573 9.0573 10.8245 10.8245 10.8971 10.8971 11.6188 11.6188 11.7024 11.7024 12.1916 12.1916 12.2101 12.2101 12.7563 12.7563 12.9187 12.9187 13.5264 13.5264 13.6108 13.6108 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 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 11.0481 ev ! total energy = -424.28136402 Ry Harris-Foulkes estimate = -424.28136181 Ry estimated scf accuracy < 1.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 29.30468039 Ry hartree contribution = 50.84777153 Ry xc contribution = -164.98750457 Ry ewald contribution = -339.44610449 Ry smearing contrib. (-TS) = -0.00020688 Ry convergence has been achieved in 16 iterations Writing output data file SbPtS.save init_run : 10.27s CPU 19.32s WALL ( 1 calls) electrons : 275.66s CPU 279.87s WALL ( 1 calls) Called by init_run: wfcinit : 4.13s CPU 4.72s WALL ( 1 calls) potinit : 0.47s CPU 1.54s WALL ( 1 calls) Called by electrons: c_bands : 215.08s CPU 217.32s WALL ( 17 calls) sum_band : 33.44s CPU 33.77s WALL ( 17 calls) v_of_rho : 0.61s CPU 1.17s WALL ( 17 calls) v_h : 0.07s CPU 0.07s WALL ( 17 calls) v_xc : 0.54s CPU 0.73s WALL ( 17 calls) newd : 27.92s CPU 28.05s WALL ( 17 calls) mix_rho : 0.53s CPU 1.28s WALL ( 17 calls) Called by c_bands: init_us_2 : 0.36s CPU 0.46s WALL ( 385 calls) cegterg : 206.99s CPU 209.13s WALL ( 187 calls) Called by sum_band: sum_band:bec : 4.38s CPU 4.42s WALL ( 187 calls) addusdens : 11.45s CPU 11.47s WALL ( 17 calls) Called by *egterg: h_psi : 85.48s CPU 86.60s WALL ( 799 calls) s_psi : 21.88s CPU 21.93s WALL ( 799 calls) g_psi : 0.16s CPU 0.21s WALL ( 601 calls) cdiaghg : 68.35s CPU 68.32s WALL ( 777 calls) cegterg:over : 16.68s CPU 16.64s WALL ( 601 calls) cegterg:upda : 5.15s CPU 5.25s WALL ( 601 calls) cegterg:last : 2.15s CPU 2.19s WALL ( 187 calls) Called by h_psi: h_psi:vloc : 45.65s CPU 46.17s WALL ( 799 calls) h_psi:vnl : 39.68s CPU 40.22s WALL ( 799 calls) add_vuspsi : 16.87s CPU 17.29s WALL ( 799 calls) General routines calbec : 29.85s CPU 29.99s WALL ( 986 calls) fft : 1.43s CPU 2.33s WALL ( 521 calls) ffts : 0.07s CPU 0.07s WALL ( 136 calls) fftw : 49.20s CPU 48.68s WALL ( 269640 calls) interpolate : 0.28s CPU 0.29s WALL ( 136 calls) Parallel routines fft_scatter : 36.35s CPU 35.04s WALL ( 270297 calls) PWSCF : 4m55.45s CPU 5m34.20s WALL This run was terminated on: 0:41: 4 20Dec2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=