Program PWSCF v.5.1.1 starts on 20Dec2015 at 2:11:49 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 102 39 11 5422 1255 192 Max 103 40 13 5427 1286 197 Sum 4925 1877 545 260355 60941 9315 bravais-lattice index = 14 lattice parameter (alat) = 11.9620 a.u. unit-cell volume = 1711.6211 (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)= 11.961966 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 Se read from file: /home/autes/Pseudo/Se_MT_PBE.UPF MD5 check sum: 8b5aa0a73ac3f20b8f2ba32420215307 Pseudo is Norm-conserving, Zval = 6.0 Generated using "atomic" code by A. Dal Corso (espresso distribution) Using radial grid of 1211 points, 3 beta functions with: l(1) = 0 l(2) = 1 l(3) = 1 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 Se 6.00 78.96000 Se( 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: 260355 G-vectors FFT dimensions: ( 80, 80, 80) Smooth grid: 60941 G-vectors FFT dimensions: ( 50, 50, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.50 Mb ( 328, 100) NL pseudopotentials 0.75 Mb ( 164, 300) Each V/rho on FFT grid 0.20 Mb ( 12800) Each G-vector array 0.04 Mb ( 5425) G-vector shells 0.01 Mb ( 1049) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.00 Mb ( 328, 400) Each subspace H/S matrix 2.44 Mb ( 400, 400) Each matrix 0.92 Mb ( 300, 2, 100) Arrays for rho mixing 1.56 Mb ( 12800, 8) Initial potential from superposition of free atoms starting charge 83.99667, renormalised to 84.00000 Starting wfc are 136 randomized atomic wfcs total cpu time spent up to now is 71.0 secs per-process dynamical memory: 64.3 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 = 3.90E-04, avg # of iterations = 3.1 total cpu time spent up to now is 105.1 secs total energy = -416.20592287 Ry Harris-Foulkes estimate = -416.34391818 Ry estimated scf accuracy < 0.41735326 Ry iteration # 2 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.97E-04, avg # of iterations = 1.9 total cpu time spent up to now is 117.4 secs total energy = -416.24855504 Ry Harris-Foulkes estimate = -416.26287353 Ry estimated scf accuracy < 0.07755614 Ry iteration # 3 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.23E-05, avg # of iterations = 3.0 total cpu time spent up to now is 129.5 secs total energy = -416.24472983 Ry Harris-Foulkes estimate = -416.25380716 Ry estimated scf accuracy < 0.03231883 Ry iteration # 4 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.85E-05, avg # of iterations = 5.0 total cpu time spent up to now is 150.7 secs total energy = -416.25112770 Ry Harris-Foulkes estimate = -416.25202136 Ry estimated scf accuracy < 0.00274465 Ry iteration # 5 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.27E-06, avg # of iterations = 8.0 total cpu time spent up to now is 176.0 secs total energy = -416.25125760 Ry Harris-Foulkes estimate = -416.25169747 Ry estimated scf accuracy < 0.00107861 Ry iteration # 6 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.28E-06, avg # of iterations = 2.0 total cpu time spent up to now is 191.4 secs total energy = -416.25143630 Ry Harris-Foulkes estimate = -416.25146969 Ry estimated scf accuracy < 0.00023061 Ry iteration # 7 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.75E-07, avg # of iterations = 2.0 total cpu time spent up to now is 205.2 secs total energy = -416.25146406 Ry Harris-Foulkes estimate = -416.25147472 Ry estimated scf accuracy < 0.00004247 Ry iteration # 8 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.06E-08, avg # of iterations = 3.0 total cpu time spent up to now is 224.7 secs total energy = -416.25148205 Ry Harris-Foulkes estimate = -416.25147856 Ry estimated scf accuracy < 0.00000812 Ry iteration # 9 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.67E-09, avg # of iterations = 2.9 total cpu time spent up to now is 242.2 secs total energy = -416.25149122 Ry Harris-Foulkes estimate = -416.25148694 Ry estimated scf accuracy < 0.00000432 Ry iteration # 10 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.14E-09, avg # of iterations = 2.7 total cpu time spent up to now is 259.2 secs total energy = -416.25149588 Ry Harris-Foulkes estimate = -416.25149415 Ry estimated scf accuracy < 0.00000221 Ry iteration # 11 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.63E-09, avg # of iterations = 3.7 total cpu time spent up to now is 277.9 secs total energy = -416.25150212 Ry Harris-Foulkes estimate = -416.25150474 Ry estimated scf accuracy < 0.00000356 Ry iteration # 12 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.63E-09, avg # of iterations = 2.7 total cpu time spent up to now is 294.8 secs total energy = -416.25150773 Ry Harris-Foulkes estimate = -416.25150935 Ry estimated scf accuracy < 0.00000269 Ry iteration # 13 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.63E-09, avg # of iterations = 2.8 total cpu time spent up to now is 313.0 secs total energy = -416.25150971 Ry Harris-Foulkes estimate = -416.25150951 Ry estimated scf accuracy < 0.00000023 Ry iteration # 14 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.69E-10, avg # of iterations = 2.0 total cpu time spent up to now is 328.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7521 PWs) bands (ev): -4.6590 -4.6590 -3.6185 -3.6185 -3.6185 -3.6185 -3.6183 -3.6183 0.4718 0.4718 0.5385 0.5385 0.5385 0.5385 0.9609 0.9609 4.1108 4.1108 4.1108 4.1108 4.2250 4.2250 4.8218 4.8218 4.8218 4.8218 4.8392 4.8392 5.1706 5.1706 5.1706 5.1706 5.2544 5.2544 5.3753 5.3753 5.3753 5.3753 5.7125 5.7125 5.7365 5.7365 5.7365 5.7365 6.0797 6.0797 6.2621 6.2621 6.2621 6.2621 6.6140 6.6140 6.6140 6.6140 6.6203 6.6203 6.7404 6.7404 6.9127 6.9127 6.9127 6.9127 7.3579 7.3579 7.3579 7.3579 7.6640 7.6640 7.7727 7.7727 7.8173 7.8173 7.8173 7.8173 8.0486 8.0486 8.3467 8.3467 8.3467 8.3467 10.1976 10.1976 10.1976 10.1976 10.3068 10.3068 11.6843 11.6843 12.7015 12.7015 12.7015 12.7015 12.9327 12.9327 13.7650 13.7650 13.7650 13.7650 14.0893 14.0893 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 ( 7588 PWs) bands (ev): -4.5184 -4.5180 -3.8122 -3.8110 -3.5802 -3.5774 -3.5398 -3.5376 0.1311 0.1689 0.4368 0.4822 0.7039 0.7894 0.8040 0.8078 4.0898 4.0915 4.1857 4.2164 4.2308 4.2384 4.3312 4.3411 4.6790 4.6961 4.8633 4.9049 4.9752 5.0081 5.1241 5.1349 5.1458 5.1709 5.3073 5.3685 5.3720 5.4079 5.6004 5.6584 5.7881 5.8619 5.9626 6.0439 6.1031 6.1978 6.3380 6.4186 6.4835 6.4919 6.5271 6.5592 6.6179 6.7418 6.7615 6.7804 6.8698 6.9162 6.9862 7.0565 7.1900 7.2244 7.3101 7.4262 7.5054 7.5343 7.6217 7.7110 7.7181 7.7509 7.8973 7.9915 8.0212 8.0546 8.1197 8.2143 8.4550 8.5282 8.7408 8.7969 10.0957 10.1388 10.3816 10.3979 10.6089 10.6561 11.9394 11.9795 12.0887 12.1148 12.3633 12.4056 12.7158 12.7291 12.8526 12.8907 13.3915 13.4581 13.6842 13.7283 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 0.2505 0.0103 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 ( 7624 PWs) bands (ev): -4.1688 -4.1688 -4.1679 -4.1679 -3.5247 -3.5247 -3.5209 -3.5209 0.1155 0.1155 0.1545 0.1545 0.7650 0.7650 0.8298 0.8298 3.9208 3.9208 3.9235 3.9235 4.2437 4.2437 4.2445 4.2445 4.5398 4.5398 4.5772 4.5772 5.1118 5.1118 5.1970 5.1970 5.3298 5.3298 5.3582 5.3582 5.7280 5.7280 5.7610 5.7610 5.8670 5.8670 5.9736 5.9736 6.2002 6.2002 6.3305 6.3305 6.4470 6.4470 6.4999 6.4999 6.6615 6.6615 6.8245 6.8245 7.1066 7.1066 7.1172 7.1172 7.4734 7.4734 7.5078 7.5078 7.6633 7.6633 7.7051 7.7051 7.9534 7.9534 8.0003 8.0003 8.3908 8.3908 8.4117 8.4117 8.5214 8.5214 8.5773 8.5773 10.5187 10.5187 10.5554 10.5554 11.3672 11.3672 11.4186 11.4186 11.7829 11.7829 11.8162 11.8162 12.7495 12.7495 12.8500 12.8500 13.1455 13.1455 13.2794 13.2794 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 0.9961 0.9961 0.9447 0.9447 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 ( 7549 PWs) bands (ev): -4.3874 -4.3868 -3.8185 -3.8174 -3.6362 -3.6333 -3.5271 -3.5248 -0.0192 0.0066 0.2876 0.3226 0.6589 0.7072 0.7640 0.7814 3.9339 3.9845 4.0494 4.0684 4.3144 4.3506 4.4420 4.4803 4.5871 4.6359 4.7092 4.7728 4.8016 4.8625 4.9387 4.9607 5.2492 5.3057 5.4055 5.4209 5.5317 5.5910 5.6128 5.6604 5.8130 5.8723 5.9470 6.0276 6.1296 6.1880 6.2989 6.3868 6.5881 6.6016 6.6309 6.6751 6.7563 6.8562 6.8889 6.9918 7.0357 7.0906 7.2411 7.2840 7.3003 7.3628 7.3939 7.4505 7.5870 7.6230 7.7794 7.8069 7.8795 7.9236 7.9426 8.0016 8.0659 8.1478 8.2392 8.3100 8.5453 8.5841 8.8437 8.9152 10.1500 10.2319 10.3770 10.4267 10.9063 11.0125 11.6447 11.7390 11.8535 11.9407 12.1129 12.2296 12.4278 12.4918 12.7261 12.8277 12.9630 12.9843 13.4398 13.4988 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 ( 7580 PWs) bands (ev): -4.0737 -4.0737 -4.0716 -4.0716 -3.5733 -3.5733 -3.5672 -3.5672 -0.0214 -0.0214 0.0053 0.0053 0.6797 0.6797 0.7155 0.7155 4.0343 4.0343 4.0756 4.0756 4.1329 4.1329 4.1756 4.1756 4.4579 4.4579 4.4934 4.4934 4.9027 4.9027 4.9454 4.9454 5.5121 5.5121 5.5833 5.5833 5.6835 5.6835 5.7311 5.7311 5.9781 5.9781 6.0390 6.0390 6.2132 6.2132 6.3875 6.3875 6.6276 6.6276 6.7657 6.7657 6.8288 6.8288 6.9737 6.9737 7.1617 7.1617 7.2309 7.2309 7.4461 7.4461 7.5141 7.5141 7.6965 7.6965 7.8345 7.8345 7.9666 7.9666 8.0803 8.0803 8.4319 8.4319 8.4902 8.4902 8.7337 8.7337 8.8722 8.8722 10.4543 10.4543 10.5008 10.5008 11.1745 11.1745 11.2844 11.2844 11.5357 11.5357 11.5771 11.5771 12.3869 12.3869 12.4269 12.4269 13.2368 13.2368 13.3279 13.3279 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 0.9989 0.9989 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 ( 7660 PWs) bands (ev): -3.9321 -3.9321 -3.9321 -3.9321 -3.6629 -3.6629 -3.6629 -3.6629 -0.1587 -0.1587 -0.1587 -0.1587 0.6417 0.6417 0.6417 0.6417 3.9086 3.9086 3.9086 3.9086 3.9866 3.9866 3.9866 3.9866 4.6607 4.6607 4.6607 4.6607 4.7996 4.7996 4.7996 4.7996 5.6881 5.6881 5.6881 5.6881 5.8282 5.8282 5.8282 5.8282 6.3192 6.3192 6.3192 6.3192 6.5165 6.5165 6.5165 6.5165 6.7829 6.7829 6.7829 6.7829 6.8328 6.8328 6.8328 6.8328 7.1945 7.1945 7.1945 7.1945 7.2992 7.2992 7.2992 7.2992 7.7404 7.7404 7.7404 7.7404 7.8639 7.8639 7.8639 7.8639 8.8759 8.8759 8.8759 8.8759 9.0400 9.0400 9.0400 9.0400 10.8022 10.8022 10.8022 10.8022 11.0115 11.0115 11.0115 11.0115 11.3191 11.3191 11.3191 11.3191 11.9284 11.9284 11.9284 11.9284 13.3400 13.3400 13.3400 13.3401 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 0.0000 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 0.2500 0.2500 ( 7571 PWs) bands (ev): -4.2665 -4.2657 -3.7978 -3.7960 -3.6599 -3.6578 -3.5437 -3.5429 -0.1280 -0.1100 0.1549 0.1750 0.5716 0.6009 0.6362 0.6393 3.8778 3.8788 4.0442 4.0455 4.0848 4.1012 4.5277 4.5302 4.5470 4.6225 4.6419 4.7243 4.9645 4.9892 4.9994 5.0480 5.0932 5.1606 5.3785 5.3874 5.4378 5.4491 5.8453 5.9082 6.1257 6.2088 6.2481 6.3224 6.3710 6.4481 6.4592 6.4773 6.5324 6.6328 6.6493 6.6519 6.9090 6.9393 6.9853 7.0311 7.1891 7.2120 7.2601 7.2709 7.3322 7.3600 7.4310 7.4640 7.5357 7.6342 7.6933 7.8443 7.9065 7.9969 8.0185 8.0533 8.0935 8.1440 8.3579 8.3764 8.6672 8.7429 8.7537 8.8054 10.1571 10.1725 10.5417 10.5435 11.2642 11.2653 11.4506 11.5524 11.6156 11.6322 12.0219 12.0633 12.5532 12.5702 12.5874 12.6662 12.6809 12.7284 13.1525 13.1897 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 0.9790 0.9761 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 ( 7584 PWs) bands (ev): -3.9874 -3.9874 -3.9851 -3.9851 -3.5991 -3.5991 -3.5935 -3.5935 -0.1206 -0.1206 -0.1020 -0.1020 0.5097 0.5097 0.5364 0.5364 3.8125 3.8125 3.8484 3.8484 4.1803 4.1803 4.2122 4.2122 4.5463 4.5463 4.6428 4.6428 4.9328 4.9328 5.0123 5.0123 5.4328 5.4328 5.5824 5.5824 5.9123 5.9123 5.9662 5.9662 6.0643 6.0643 6.2452 6.2452 6.4619 6.4619 6.5400 6.5400 6.7301 6.7301 6.7965 6.7965 6.9601 6.9601 7.0855 7.0855 7.1907 7.1907 7.2446 7.2446 7.4093 7.4093 7.5139 7.5139 7.7494 7.7494 7.8491 7.8491 7.9632 7.9632 8.0707 8.0707 8.2603 8.2603 8.3705 8.3705 8.7754 8.7754 8.8963 8.8963 10.3799 10.3799 10.4342 10.4342 11.0889 11.0889 11.1894 11.1894 11.6550 11.6550 11.7297 11.7297 12.2756 12.2756 12.3566 12.3566 13.1998 13.1998 13.2916 13.2916 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 ( 7612 PWs) bands (ev): -3.8607 -3.8607 -3.8593 -3.8593 -3.6626 -3.6626 -3.6611 -3.6611 -0.2008 -0.2008 -0.1987 -0.1987 0.3458 0.3458 0.3487 0.3487 3.8741 3.8741 3.8960 3.8960 3.9245 3.9245 3.9607 3.9607 4.6995 4.6995 4.8116 4.8116 4.8586 4.8586 4.8781 4.8781 5.7260 5.7260 5.8312 5.8312 5.9009 5.9009 5.9193 5.9193 6.4842 6.4842 6.5220 6.5220 6.5794 6.5794 6.6526 6.6526 6.8352 6.8352 6.8550 6.8550 6.9848 6.9848 6.9879 6.9879 7.2147 7.2147 7.2931 7.2931 7.3319 7.3319 7.3501 7.3501 7.7664 7.7664 7.8754 7.8754 7.9194 7.9194 7.9625 7.9625 8.7108 8.7108 8.7935 8.7935 8.8261 8.8261 8.8708 8.8708 10.2802 10.2802 10.3128 10.3128 10.5872 10.5872 10.6111 10.6111 11.8981 11.8981 11.9051 11.9051 11.9943 11.9943 12.0290 12.0290 13.5183 13.5183 13.5388 13.5389 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 0.6220 0.6220 0.2219 0.2219 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 ( 7568 PWs) bands (ev): -3.7265 -3.7265 -3.7222 -3.7222 -3.7222 -3.7222 -3.7222 -3.7222 -0.0877 -0.0877 -0.0815 -0.0815 -0.0815 -0.0815 -0.0815 -0.0815 3.8660 3.8660 3.8660 3.8660 3.8660 3.8660 3.9184 3.9184 4.7683 4.7683 4.9284 4.9284 4.9284 4.9284 4.9284 4.9284 5.9670 5.9670 6.0619 6.0619 6.0619 6.0619 6.0619 6.0619 6.4182 6.4182 6.4182 6.4182 6.4182 6.4182 6.5135 6.5135 6.9095 6.9095 6.9145 6.9145 6.9145 6.9145 6.9145 6.9145 7.3877 7.3877 7.4540 7.4540 7.4540 7.4540 7.4540 7.4540 8.2607 8.2607 8.2607 8.2607 8.2607 8.2607 8.5634 8.5634 8.6922 8.6922 8.6922 8.6922 8.6922 8.6922 8.7096 8.7096 9.8531 9.8531 9.8531 9.8531 9.8531 9.8531 9.9341 9.9341 11.9959 11.9959 11.9959 11.9959 11.9959 11.9959 12.0045 12.0045 13.3938 13.3938 13.3938 13.3938 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 ( 7580 PWs) bands (ev): -4.0736 -4.0736 -4.0718 -4.0718 -3.5722 -3.5722 -3.5678 -3.5678 -0.0338 -0.0338 -0.0082 -0.0082 0.6999 0.6999 0.7462 0.7462 3.7611 3.7611 3.7939 3.7939 4.2722 4.2722 4.3192 4.3192 4.5680 4.5680 4.6960 4.6960 4.9375 4.9375 5.0287 5.0287 5.4665 5.4665 5.5883 5.5883 5.7351 5.7351 5.8771 5.8771 5.9091 5.9091 5.9968 5.9968 6.1643 6.1643 6.2410 6.2410 6.5801 6.5801 6.6925 6.6925 6.8885 6.8885 7.0177 7.0177 7.1259 7.1259 7.2325 7.2325 7.4050 7.4050 7.5459 7.5459 7.7479 7.7479 7.7942 7.7942 8.0229 8.0229 8.1108 8.1108 8.3235 8.3235 8.3962 8.3962 8.7171 8.7171 8.8200 8.8200 10.4991 10.4991 10.5892 10.5892 11.2283 11.2283 11.3274 11.3274 11.7361 11.7361 11.7874 11.7874 12.4033 12.4033 12.5048 12.5048 13.1211 13.1211 13.2297 13.2297 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 0.9991 0.9991 0.5873 0.5873 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 10.5940 ev ! total energy = -416.25151011 Ry Harris-Foulkes estimate = -416.25150978 Ry estimated scf accuracy < 3.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 24.62202774 Ry hartree contribution = 51.14388551 Ry xc contribution = -160.92435647 Ry ewald contribution = -331.09260570 Ry smearing contrib. (-TS) = -0.00046119 Ry convergence has been achieved in 14 iterations Writing output data file SbPtSe.save init_run : 9.60s CPU 31.60s WALL ( 1 calls) electrons : 250.88s CPU 258.19s WALL ( 1 calls) Called by init_run: wfcinit : 4.09s CPU 9.67s WALL ( 1 calls) potinit : 0.70s CPU 2.69s WALL ( 1 calls) Called by electrons: c_bands : 195.38s CPU 198.80s WALL ( 15 calls) sum_band : 33.23s CPU 34.59s WALL ( 15 calls) v_of_rho : 0.72s CPU 1.82s WALL ( 15 calls) v_h : 0.11s CPU 0.16s WALL ( 15 calls) v_xc : 0.61s CPU 1.08s WALL ( 15 calls) newd : 20.85s CPU 21.26s WALL ( 15 calls) mix_rho : 1.01s CPU 2.22s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.26s CPU 0.32s WALL ( 341 calls) cegterg : 189.44s CPU 192.55s WALL ( 165 calls) Called by sum_band: sum_band:bec : 3.03s CPU 3.12s WALL ( 165 calls) addusdens : 8.17s CPU 8.68s WALL ( 15 calls) Called by *egterg: h_psi : 95.83s CPU 98.86s WALL ( 703 calls) s_psi : 13.49s CPU 13.70s WALL ( 703 calls) g_psi : 0.15s CPU 0.15s WALL ( 527 calls) cdiaghg : 54.25s CPU 58.43s WALL ( 681 calls) cegterg:over : 13.05s CPU 13.00s WALL ( 527 calls) cegterg:upda : 4.03s CPU 4.21s WALL ( 527 calls) cegterg:last : 1.91s CPU 1.93s WALL ( 165 calls) Called by h_psi: h_psi:vloc : 70.59s CPU 71.21s WALL ( 703 calls) h_psi:vnl : 25.09s CPU 27.42s WALL ( 703 calls) add_vuspsi : 10.66s CPU 11.01s WALL ( 703 calls) General routines calbec : 19.70s CPU 21.52s WALL ( 868 calls) fft : 1.77s CPU 3.62s WALL ( 459 calls) ffts : 0.10s CPU 0.11s WALL ( 120 calls) fftw : 78.07s CPU 78.35s WALL ( 217980 calls) interpolate : 0.38s CPU 0.38s WALL ( 120 calls) Parallel routines fft_scatter : 47.55s CPU 47.29s WALL ( 218559 calls) PWSCF : 4m28.44s CPU 5m38.20s WALL This run was terminated on: 2:17:22 20Dec2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=