Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21: 7:30 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 5P 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: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 47 18 5 2061 468 75 Max 48 19 6 2066 505 78 Sum 1723 649 199 74315 17369 2763 bravais-lattice index = 14 lattice parameter (alat) = 7.5778 a.u. unit-cell volume = 488.7680 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 22.00 number of Kohn-Sham states= 30 kinetic-energy cutoff = 41.0000 Ry charge density cutoff = 433.0000 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)= 7.577801 celldm(2)= 1.000000 celldm(3)= 1.297007 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 1.297007 ) 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 0.771006 ) PseudoPot. # 1 for Te read from file: /users/gautes/Pseudo/Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d7fe42880ce6991a805b4693d1f2335c 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 1245 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 Pt read from file: /users/gautes/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 Te 6.00 127.60000 Te( 1.00) Pt 10.00 195.08400 Pt( 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= 32 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0040816 k( 2) = ( 0.0000000 0.0000000 0.1542011), wk = 0.0081633 k( 3) = ( 0.0000000 0.0000000 0.3084022), wk = 0.0081633 k( 4) = ( 0.0000000 0.1649572 -0.0000000), wk = 0.0244898 k( 5) = ( 0.0000000 0.1649572 0.1542011), wk = 0.0244898 k( 6) = ( 0.0000000 0.1649572 0.3084022), wk = 0.0244898 k( 7) = ( 0.0000000 0.3299144 -0.0000000), wk = 0.0244898 k( 8) = ( 0.0000000 0.3299144 0.1542011), wk = 0.0244898 k( 9) = ( 0.0000000 0.3299144 0.3084022), wk = 0.0244898 k( 10) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0244898 k( 11) = ( 0.0000000 0.4948717 0.1542011), wk = 0.0244898 k( 12) = ( 0.0000000 0.4948717 0.3084022), wk = 0.0244898 k( 13) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0244898 k( 14) = ( 0.1428571 0.2474358 0.1542011), wk = 0.0489796 k( 15) = ( 0.1428571 0.2474358 0.3084022), wk = 0.0489796 k( 16) = ( 0.1428571 0.4123930 -0.0000000), wk = 0.0489796 k( 17) = ( 0.1428571 0.4123930 0.1542011), wk = 0.0489796 k( 18) = ( 0.1428571 0.4123930 0.3084022), wk = 0.0489796 k( 19) = ( 0.1428571 0.5773503 -0.0000000), wk = 0.0244898 k( 20) = ( 0.1428571 0.5773503 0.1542011), wk = 0.0489796 k( 21) = ( 0.1428571 0.5773503 0.3084022), wk = 0.0489796 k( 22) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0244898 k( 23) = ( 0.2857143 0.4948717 0.1542011), wk = 0.0489796 k( 24) = ( 0.2857143 0.4948717 0.3084022), wk = 0.0489796 k( 25) = ( 0.0000000 0.1649572 -0.1542011), wk = 0.0244898 k( 26) = ( 0.0000000 0.1649572 -0.3084022), wk = 0.0244898 k( 27) = ( 0.0000000 0.3299144 -0.1542011), wk = 0.0244898 k( 28) = ( 0.0000000 0.3299144 -0.3084022), wk = 0.0244898 k( 29) = ( 0.0000000 0.4948717 -0.1542011), wk = 0.0244898 k( 30) = ( 0.0000000 0.4948717 -0.3084022), wk = 0.0244898 k( 31) = ( -0.1428571 0.4123930 -0.1542011), wk = 0.0489796 k( 32) = ( -0.1428571 0.4123930 -0.3084022), wk = 0.0489796 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0040816 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0081633 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0081633 k( 4) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0244898 k( 5) = ( 0.0000000 0.1428571 0.2000000), wk = 0.0244898 k( 6) = ( 0.0000000 0.1428571 0.4000000), wk = 0.0244898 k( 7) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0244898 k( 8) = ( 0.0000000 0.2857143 0.2000000), wk = 0.0244898 k( 9) = ( 0.0000000 0.2857143 0.4000000), wk = 0.0244898 k( 10) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0244898 k( 11) = ( 0.0000000 0.4285714 0.2000000), wk = 0.0244898 k( 12) = ( 0.0000000 0.4285714 0.4000000), wk = 0.0244898 k( 13) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0244898 k( 14) = ( 0.1428571 0.1428571 0.2000000), wk = 0.0489796 k( 15) = ( 0.1428571 0.1428571 0.4000000), wk = 0.0489796 k( 16) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0489796 k( 17) = ( 0.1428571 0.2857143 0.2000000), wk = 0.0489796 k( 18) = ( 0.1428571 0.2857143 0.4000000), wk = 0.0489796 k( 19) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0244898 k( 20) = ( 0.1428571 0.4285714 0.2000000), wk = 0.0489796 k( 21) = ( 0.1428571 0.4285714 0.4000000), wk = 0.0489796 k( 22) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0244898 k( 23) = ( 0.2857143 0.2857143 0.2000000), wk = 0.0489796 k( 24) = ( 0.2857143 0.2857143 0.4000000), wk = 0.0489796 k( 25) = ( 0.0000000 0.1428571 -0.2000000), wk = 0.0244898 k( 26) = ( 0.0000000 0.1428571 -0.4000000), wk = 0.0244898 k( 27) = ( 0.0000000 0.2857143 -0.2000000), wk = 0.0244898 k( 28) = ( 0.0000000 0.2857143 -0.4000000), wk = 0.0244898 k( 29) = ( 0.0000000 0.4285714 -0.2000000), wk = 0.0244898 k( 30) = ( 0.0000000 0.4285714 -0.4000000), wk = 0.0244898 k( 31) = ( -0.1428571 0.4285714 -0.2000000), wk = 0.0489796 k( 32) = ( -0.1428571 0.4285714 -0.4000000), wk = 0.0489796 Dense grid: 74315 G-vectors FFT dimensions: ( 54, 54, 72) Smooth grid: 17369 G-vectors FFT dimensions: ( 32, 32, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.06 Mb ( 124, 30) NL pseudopotentials 0.10 Mb ( 62, 102) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.02 Mb ( 2066) G-vector shells 0.01 Mb ( 1012) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.23 Mb ( 124, 120) Each subspace H/S matrix 0.01 Mb ( 30, 30) Each matrix 0.09 Mb ( 102, 2, 30) Arrays for rho mixing 0.71 Mb ( 5832, 8) Initial potential from superposition of free atoms starting charge 21.99939, renormalised to 22.00000 Starting wfc are 34 randomized atomic wfcs total cpu time spent up to now is 3.2 secs per-process dynamical memory: 41.9 Mb Self-consistent Calculation iteration # 1 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.7 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.07E-04, avg # of iterations = 2.1 total cpu time spent up to now is 6.2 secs total energy = -122.28397179 Ry Harris-Foulkes estimate = -122.35888516 Ry estimated scf accuracy < 0.12058113 Ry iteration # 2 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.48E-04, avg # of iterations = 2.6 total cpu time spent up to now is 7.6 secs total energy = -122.26648378 Ry Harris-Foulkes estimate = -122.41981931 Ry estimated scf accuracy < 0.38910617 Ry iteration # 3 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.48E-04, avg # of iterations = 2.0 total cpu time spent up to now is 9.0 secs total energy = -122.33505221 Ry Harris-Foulkes estimate = -122.33628115 Ry estimated scf accuracy < 0.00417043 Ry iteration # 4 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.90E-05, avg # of iterations = 3.5 total cpu time spent up to now is 10.7 secs total energy = -122.33641048 Ry Harris-Foulkes estimate = -122.33663795 Ry estimated scf accuracy < 0.00046060 Ry iteration # 5 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.09E-06, avg # of iterations = 2.8 total cpu time spent up to now is 12.2 secs total energy = -122.33650581 Ry Harris-Foulkes estimate = -122.33651684 Ry estimated scf accuracy < 0.00003013 Ry iteration # 6 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.37E-07, avg # of iterations = 2.7 total cpu time spent up to now is 13.7 secs total energy = -122.33651258 Ry Harris-Foulkes estimate = -122.33651299 Ry estimated scf accuracy < 0.00000146 Ry iteration # 7 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.61E-09, avg # of iterations = 3.9 total cpu time spent up to now is 15.5 secs total energy = -122.33651331 Ry Harris-Foulkes estimate = -122.33651333 Ry estimated scf accuracy < 0.00000004 Ry iteration # 8 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.00E-10, avg # of iterations = 2.4 total cpu time spent up to now is 16.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2187 PWs) bands (ev): -3.9394 -3.9394 -0.3694 -0.3694 3.4085 3.4085 4.0176 4.0176 4.2647 4.2647 6.1325 6.1325 6.4885 6.4885 7.7890 7.7890 9.1856 9.1856 10.2367 10.2367 11.5184 11.5184 11.6282 11.6282 11.8308 11.8308 13.1001 13.1002 14.7886 14.7886 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 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 0.1542 ( 2168 PWs) bands (ev): -3.7694 -3.7694 -0.9406 -0.9406 4.0382 4.0382 4.1178 4.1178 4.2898 4.2898 6.1652 6.1652 6.4730 6.4730 7.8062 7.8062 9.0056 9.0056 9.9754 9.9754 10.9430 10.9430 11.8656 11.8656 12.0411 12.0411 13.3505 13.3506 15.4128 15.4130 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 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 0.3084 ( 2162 PWs) bands (ev): -3.3554 -3.3554 -1.8289 -1.8289 4.0720 4.0720 4.3298 4.3298 5.1805 5.1805 6.3304 6.3304 6.4494 6.4494 7.8346 7.8346 8.8460 8.8460 9.5133 9.5133 9.6708 9.6708 12.4628 12.4628 12.6789 12.6789 14.0618 14.0618 15.1644 15.1644 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0000 ( 2175 PWs) bands (ev): -3.7097 -3.7097 -0.5126 -0.5126 3.6501 3.6501 4.1607 4.1607 4.4308 4.4308 5.9761 5.9761 6.3376 6.3376 7.4225 7.4225 8.5221 8.5221 9.3211 9.3211 10.5358 10.5358 11.8122 11.8122 12.1399 12.1399 14.2148 14.2148 15.2303 15.2304 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 0.0050 0.0050 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1542 ( 2167 PWs) bands (ev): -3.5405 -3.5405 -0.9883 -0.9883 3.8391 3.8391 4.2988 4.2988 4.6912 4.6912 6.0110 6.0110 6.3175 6.3175 7.5679 7.5679 8.4416 8.4416 9.2429 9.2429 9.8594 9.8594 11.8035 11.8035 12.6135 12.6135 14.5251 14.5251 15.5014 15.5015 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.3084 ( 2168 PWs) bands (ev): -3.1294 -3.1294 -1.7771 -1.7771 3.9333 3.9333 4.3565 4.3565 5.2968 5.2968 6.0319 6.0319 6.3543 6.3543 7.6446 7.6446 8.3396 8.3396 9.1819 9.1819 10.2048 10.2048 11.1615 11.1615 12.2839 12.2839 14.5014 14.5014 15.6349 15.6349 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.0000 ( 2163 PWs) bands (ev): -3.0705 -3.0705 -0.8696 -0.8696 4.1555 4.1555 4.5297 4.5297 4.7423 4.7423 5.2807 5.2807 6.1414 6.1414 6.7643 6.7643 7.8349 7.8349 8.2292 8.2292 9.1285 9.1285 11.5615 11.5615 12.5803 12.5803 13.9631 13.9631 16.2135 16.2135 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.1542 ( 2169 PWs) bands (ev): -2.8957 -2.8957 -1.1865 -1.1865 4.0414 4.0414 4.5549 4.5549 4.9855 4.9855 5.4891 5.4891 6.1742 6.1742 6.9315 6.9315 7.6700 7.6700 8.1062 8.1062 8.5190 8.5190 12.2839 12.2839 12.6700 12.6700 14.3129 14.3129 15.4893 15.4893 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.3084 ( 2166 PWs) bands (ev): -2.5049 -2.5049 -1.7025 -1.7025 3.7714 3.7714 4.5046 4.5046 4.7848 4.7848 5.6889 5.6889 6.3340 6.3340 7.0033 7.0033 8.0048 8.0048 8.4276 8.4276 9.1423 9.1423 11.5051 11.5051 11.8622 11.8622 14.3063 14.3063 15.3687 15.3687 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 2150 PWs) bands (ev): -2.2146 -2.2146 -1.3816 -1.3816 3.5248 3.5248 4.6804 4.6804 5.2547 5.2547 5.8303 5.8303 6.3289 6.3289 6.7184 6.7184 7.0015 7.0015 7.4256 7.4256 7.8790 7.8790 10.7893 10.7893 12.9447 12.9447 14.0658 14.0658 15.7193 15.7193 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1542 ( 2174 PWs) bands (ev): -2.0316 -2.0316 -1.5522 -1.5522 3.4869 3.4869 4.6753 4.6753 5.1737 5.1737 5.5306 5.5306 6.2371 6.2371 6.7468 6.7468 7.0632 7.0632 7.5123 7.5123 8.0199 8.0199 11.9457 11.9457 12.3516 12.3516 13.7900 13.7900 14.7976 14.7976 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.3084 ( 2174 PWs) bands (ev): -1.7785 -1.7785 -1.6958 -1.6958 3.1612 3.1612 4.4881 4.4881 4.6037 4.6037 5.5990 5.5990 6.3037 6.3037 6.7413 6.7413 7.3510 7.3510 7.6807 7.6807 9.2273 9.2273 11.2646 11.2646 12.0766 12.0766 14.2841 14.2841 14.9420 14.9420 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 2166 PWs) bands (ev): -3.2746 -3.2746 -0.7518 -0.7518 4.0601 4.0601 4.3977 4.3977 4.7185 4.7185 5.5524 5.5524 6.0043 6.0043 6.8521 6.8521 7.9400 7.9400 8.2526 8.2526 10.4753 10.4753 11.2713 11.2713 12.1251 12.1251 14.3877 14.3877 15.3461 15.3461 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 0.2980 0.2980 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.1542 ( 2164 PWs) bands (ev): -3.1180 -3.1180 -1.0573 -1.0573 3.8426 3.8426 4.4329 4.4329 5.0290 5.0290 5.5477 5.5477 6.0667 6.0667 6.9173 6.9173 8.1657 8.1657 8.5141 8.5141 9.7290 9.7290 11.2912 11.2912 12.2767 12.2767 14.3526 14.3526 15.7500 15.7500 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.3084 ( 2172 PWs) bands (ev): -2.7244 -2.7244 -1.6734 -1.6734 3.7792 3.7792 4.3963 4.3963 5.1618 5.1618 5.5722 5.5722 6.2379 6.2379 7.0153 7.0153 8.4521 8.4521 9.1695 9.1695 9.4191 9.4191 10.5346 10.5346 12.0929 12.0929 14.6064 14.6064 15.5164 15.5164 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 0.0054 0.0054 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0000 ( 2162 PWs) bands (ev): -2.5221 -2.5221 -1.1285 -1.1285 4.0375 4.0375 4.5280 4.5280 4.9717 4.9717 5.2518 5.2518 5.8761 5.8761 6.7556 6.7556 7.2813 7.2813 7.6699 7.6699 9.3372 9.3372 10.9173 10.9173 11.8578 11.8578 13.8661 13.8661 15.6297 15.6297 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1542 ( 2162 PWs) bands (ev): -2.3659 -2.3659 -1.3144 -1.3144 4.0148 4.0148 4.4569 4.4569 4.7888 4.7888 5.4957 5.4957 5.8269 5.8269 6.7930 6.7930 7.2104 7.2104 7.9648 7.9648 8.6730 8.6730 11.2220 11.2220 12.3359 12.3359 14.5456 14.5456 15.7352 15.7352 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.3084 ( 2173 PWs) bands (ev): -2.0289 -2.0289 -1.6367 -1.6367 3.6892 3.6892 4.0770 4.0770 4.8962 4.8962 5.6184 5.6184 6.0135 6.0135 6.7385 6.7385 7.3739 7.3739 8.1147 8.1147 8.8144 8.8144 11.0815 11.0815 12.7092 12.7092 15.0137 15.0137 15.5797 15.5797 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774-0.0000 ( 2156 PWs) bands (ev): -1.8536 -1.8536 -1.5605 -1.5605 3.4048 3.4048 4.5910 4.5910 5.2507 5.2507 5.5295 5.5295 6.0571 6.0571 6.6763 6.6763 7.2930 7.2930 7.3720 7.3720 8.5032 8.5032 10.5074 10.5074 11.8139 11.8139 13.7846 13.7846 15.4091 15.4091 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 0.0388 0.0388 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774 0.1542 ( 2164 PWs) bands (ev): -1.8186 -1.8186 -1.5257 -1.5257 3.2975 3.2975 4.4555 4.4555 5.0424 5.0424 5.6526 5.6526 5.9505 5.9505 6.7231 6.7231 7.0098 7.0098 7.4746 7.4746 8.8826 8.8826 10.8385 10.8385 11.7980 11.7980 14.3210 14.3210 15.6370 15.6370 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774 0.3084 ( 2167 PWs) bands (ev): -1.7583 -1.7583 -1.4685 -1.4685 3.1002 3.1002 4.2283 4.2283 4.9527 4.9527 5.4698 5.4698 5.9990 5.9990 6.7077 6.7077 6.9498 6.9498 7.7003 7.7003 8.7085 8.7085 11.5107 11.5107 12.6557 12.6557 14.5948 14.5948 15.4490 15.4490 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949-0.0000 ( 2148 PWs) bands (ev): -1.8724 -1.8724 -1.4092 -1.4092 3.5217 3.5217 4.4723 4.4723 4.6220 4.6220 5.4316 5.4316 5.9429 5.9429 6.6076 6.6076 7.7673 7.7673 7.8904 7.8904 8.9742 8.9742 10.4281 10.4281 10.5947 10.5947 13.3298 13.3298 16.5489 16.5490 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 0.9316 0.9316 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949 0.1542 ( 2165 PWs) bands (ev): -1.8068 -1.8068 -1.4249 -1.4249 3.6022 3.6022 4.2632 4.2632 4.5076 4.5076 5.5311 5.5311 5.9023 5.9023 6.6709 6.6709 7.3108 7.3108 7.9498 7.9498 8.4550 8.4550 10.8099 10.8099 11.5366 11.5366 14.3038 14.3038 16.7073 16.7073 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949 0.3084 ( 2165 PWs) bands (ev): -1.6531 -1.6531 -1.4965 -1.4965 3.6523 3.6523 3.9539 3.9539 4.5697 4.5697 5.5765 5.5765 5.8641 5.8641 6.5757 6.5757 6.9828 6.9828 7.6748 7.6748 8.0063 8.0063 12.0993 12.0993 12.7484 12.7484 15.7123 15.7123 16.7094 16.7094 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.1542 ( 2167 PWs) bands (ev): -3.5460 -3.5460 -0.9627 -0.9627 3.7819 3.7819 4.2426 4.2426 4.7313 4.7313 5.9924 5.9924 6.2819 6.2819 7.3615 7.3615 8.5686 8.5686 9.6017 9.6017 11.1299 11.1299 11.2936 11.2936 11.4731 11.4731 13.9352 13.9352 14.8971 14.8971 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.3084 ( 2168 PWs) bands (ev): -3.1370 -3.1370 -1.7607 -1.7607 3.9421 3.9421 4.3220 4.3220 5.2487 5.2487 6.0518 6.0518 6.3016 6.3016 7.4283 7.4283 8.7172 8.7172 9.4285 9.4285 10.2998 10.2998 11.4486 11.4486 11.6099 11.6099 13.7545 13.7545 15.4947 15.4947 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.1542 ( 2169 PWs) bands (ev): -2.9456 -2.9456 -1.0332 -1.0332 3.6421 3.6421 4.4767 4.4767 4.7296 4.7296 5.5216 5.5216 6.2100 6.2100 6.8382 6.8382 8.3244 8.3244 8.5956 8.5956 10.1881 10.1881 10.4661 10.4661 11.6490 11.6490 13.6463 13.6463 15.2342 15.2342 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 0.4549 0.4549 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.3084 ( 2166 PWs) bands (ev): -2.5803 -2.5803 -1.5711 -1.5711 3.6268 3.6268 4.4535 4.4535 4.5503 4.5503 5.7497 5.7497 6.3125 6.3125 6.9457 6.9457 8.4740 8.4740 8.8586 8.8586 10.0820 10.0820 10.8141 10.8141 11.0268 11.0268 13.4234 13.4234 15.3561 15.3561 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.1542 ( 2174 PWs) bands (ev): -2.1977 -2.1977 -1.2912 -1.2912 3.1861 3.1861 4.5158 4.5158 4.7568 4.7568 6.0327 6.0327 6.4207 6.4207 6.7760 6.7760 7.1729 7.1729 7.4606 7.4606 8.9270 8.9270 10.8798 10.8798 12.0646 12.0646 13.7960 13.7960 14.6388 14.6388 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.3084 ( 2174 PWs) bands (ev): -2.0188 -2.0188 -1.3915 -1.3915 2.9656 2.9656 4.3173 4.3173 4.5817 4.5817 5.8718 5.8718 6.3142 6.3142 6.8078 6.8078 7.3272 7.3272 7.7520 7.7520 9.7671 9.7671 11.1176 11.1176 11.5628 11.5628 13.8346 13.8346 14.7183 14.7183 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429 0.4124-0.1542 ( 2162 PWs) bands (ev): -2.4308 -2.4308 -1.1782 -1.1782 3.6465 3.6465 4.3055 4.3055 4.7756 4.7756 5.5801 5.5801 6.1021 6.1021 6.7614 6.7614 7.3799 7.3799 8.0127 8.0127 9.6089 9.6089 10.4365 10.4365 11.7765 11.7765 14.2146 14.2146 15.8925 15.8926 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 0.8804 0.8804 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429 0.4124-0.3084 ( 2173 PWs) bands (ev): -2.1380 -2.1380 -1.4837 -1.4837 3.4876 3.4876 4.0567 4.0567 4.7791 4.7791 5.7083 5.7083 6.1907 6.1907 6.7451 6.7451 7.6242 7.6242 7.9394 7.9394 9.0153 9.0153 11.3575 11.3575 12.0910 12.0910 14.3229 14.3229 15.6652 15.6652 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 10.4637 ev ! total energy = -122.33651332 Ry Harris-Foulkes estimate = -122.33651332 Ry estimated scf accuracy < 3.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 0.21557716 Ry hartree contribution = 16.47897072 Ry xc contribution = -57.08588549 Ry ewald contribution = -81.94505114 Ry smearing contrib. (-TS) = -0.00012457 Ry convergence has been achieved in 8 iterations Writing output data file Te2Pt.save init_run : 1.04s CPU 1.13s WALL ( 1 calls) electrons : 13.26s CPU 13.70s WALL ( 1 calls) Called by init_run: wfcinit : 0.37s CPU 0.40s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 10.12s CPU 10.47s WALL ( 9 calls) sum_band : 2.51s CPU 2.55s WALL ( 9 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.04s CPU 0.04s WALL ( 9 calls) newd : 0.62s CPU 0.65s WALL ( 9 calls) mix_rho : 0.02s CPU 0.02s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.03s WALL ( 608 calls) cegterg : 9.57s CPU 9.86s WALL ( 288 calls) Called by sum_band: sum_band:bec : 0.87s CPU 0.87s WALL ( 288 calls) addusdens : 0.52s CPU 0.52s WALL ( 9 calls) Called by *egterg: h_psi : 5.80s CPU 5.95s WALL ( 1174 calls) s_psi : 0.38s CPU 0.35s WALL ( 1174 calls) g_psi : 0.00s CPU 0.01s WALL ( 854 calls) cdiaghg : 3.11s CPU 3.15s WALL ( 1110 calls) cegterg:over : 0.20s CPU 0.24s WALL ( 854 calls) cegterg:upda : 0.12s CPU 0.17s WALL ( 854 calls) cegterg:last : 0.08s CPU 0.07s WALL ( 288 calls) cdiaghg:chol : 0.16s CPU 0.18s WALL ( 1110 calls) cdiaghg:inve : 0.04s CPU 0.05s WALL ( 1110 calls) cdiaghg:para : 0.25s CPU 0.21s WALL ( 2220 calls) Called by h_psi: h_psi:vloc : 5.00s CPU 5.10s WALL ( 1174 calls) h_psi:vnl : 0.80s CPU 0.84s WALL ( 1174 calls) add_vuspsi : 0.45s CPU 0.46s WALL ( 1174 calls) General routines calbec : 0.44s CPU 0.50s WALL ( 1462 calls) fft : 0.06s CPU 0.08s WALL ( 273 calls) ffts : 0.00s CPU 0.01s WALL ( 72 calls) fftw : 5.33s CPU 5.47s WALL ( 116344 calls) interpolate : 0.02s CPU 0.03s WALL ( 72 calls) Parallel routines fft_scatter : 2.83s CPU 2.81s WALL ( 116689 calls) PWSCF : 16.75s CPU 19.16s WALL This run was terminated on: 21: 7:50 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=