Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:53: 1 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 Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4D 4D renormalized file Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D renormalized file Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D 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 42 11 3 3110 452 75 Max 43 12 4 3119 482 86 Sum 1533 429 137 112075 16751 2873 bravais-lattice index = 14 lattice parameter (alat) = 5.4802 a.u. unit-cell volume = 410.8952 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 3 number of electrons = 44.00 number of Kohn-Sham states= 52 kinetic-energy cutoff = 45.0000 Ry charge density cutoff = 639.0000 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)= 5.480205 celldm(2)= 1.000000 celldm(3)= 2.496552 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 2.496552 ) 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 0.400552 ) PseudoPot. # 1 for Cd read from file: /users/gautes/Pseudo/Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1d41bce1441572f114805845d9d822b0 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1239 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 PseudoPot. # 3 for Zn read from file: /users/gautes/Pseudo/Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 8d14e5a70806ad8c3d477ea097862760 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1201 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 Cd 12.00 112.41100 Cd( 1.00) Pt 10.00 195.08400 Pt( 1.00) Zn 12.00 65.40900 Zn( 1.00) 16 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -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 = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 20 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0068027 k( 2) = ( 0.0000000 0.0000000 0.1335175), wk = 0.0136054 k( 3) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0272109 k( 4) = ( 0.0000000 0.1428571 0.1335175), wk = 0.0544218 k( 5) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0272109 k( 6) = ( 0.0000000 0.2857143 0.1335175), wk = 0.0544218 k( 7) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0272109 k( 8) = ( 0.0000000 0.4285714 0.1335175), wk = 0.0544218 k( 9) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0272109 k( 10) = ( 0.1428571 0.1428571 0.1335175), wk = 0.0544218 k( 11) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0544218 k( 12) = ( 0.1428571 0.2857143 0.1335175), wk = 0.1088435 k( 13) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0544218 k( 14) = ( 0.1428571 0.4285714 0.1335175), wk = 0.1088435 k( 15) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0272109 k( 16) = ( 0.2857143 0.2857143 0.1335175), wk = 0.0544218 k( 17) = ( 0.2857143 0.4285714 -0.0000000), wk = 0.0544218 k( 18) = ( 0.2857143 0.4285714 0.1335175), wk = 0.1088435 k( 19) = ( 0.4285714 0.4285714 -0.0000000), wk = 0.0272109 k( 20) = ( 0.4285714 0.4285714 0.1335175), wk = 0.0544218 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0068027 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0136054 k( 3) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0272109 k( 4) = ( 0.0000000 0.1428571 0.3333333), wk = 0.0544218 k( 5) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0272109 k( 6) = ( 0.0000000 0.2857143 0.3333333), wk = 0.0544218 k( 7) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0272109 k( 8) = ( 0.0000000 0.4285714 0.3333333), wk = 0.0544218 k( 9) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0272109 k( 10) = ( 0.1428571 0.1428571 0.3333333), wk = 0.0544218 k( 11) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0544218 k( 12) = ( 0.1428571 0.2857143 0.3333333), wk = 0.1088435 k( 13) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0544218 k( 14) = ( 0.1428571 0.4285714 0.3333333), wk = 0.1088435 k( 15) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0272109 k( 16) = ( 0.2857143 0.2857143 0.3333333), wk = 0.0544218 k( 17) = ( 0.2857143 0.4285714 -0.0000000), wk = 0.0544218 k( 18) = ( 0.2857143 0.4285714 0.3333333), wk = 0.1088435 k( 19) = ( 0.4285714 0.4285714 -0.0000000), wk = 0.0272109 k( 20) = ( 0.4285714 0.4285714 0.3333333), wk = 0.0544218 Dense grid: 112075 G-vectors FFT dimensions: ( 45, 45, 120) Smooth grid: 16751 G-vectors FFT dimensions: ( 24, 24, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.09 Mb ( 118, 52) NL pseudopotentials 0.12 Mb ( 59, 136) Each V/rho on FFT grid 0.12 Mb ( 8100) Each G-vector array 0.02 Mb ( 3112) G-vector shells 0.01 Mb ( 1523) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.37 Mb ( 118, 208) Each subspace H/S matrix 0.04 Mb ( 52, 52) Each matrix 0.22 Mb ( 136, 2, 52) Arrays for rho mixing 0.99 Mb ( 8100, 8) Initial potential from superposition of free atoms starting charge 43.99237, renormalised to 44.00000 Starting wfc are 72 randomized atomic wfcs total cpu time spent up to now is 4.3 secs per-process dynamical memory: 59.5 Mb Self-consistent Calculation iteration # 1 ecut= 45.00 Ry beta=0.70 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 = 4.10E-04, avg # of iterations = 3.4 total cpu time spent up to now is 8.0 secs total energy = -379.00649725 Ry Harris-Foulkes estimate = -379.21024331 Ry estimated scf accuracy < 0.27440049 Ry iteration # 2 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.24E-04, avg # of iterations = 3.6 total cpu time spent up to now is 10.2 secs total energy = -379.02640525 Ry Harris-Foulkes estimate = -379.29829918 Ry estimated scf accuracy < 0.60612580 Ry iteration # 3 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.24E-04, avg # of iterations = 2.9 total cpu time spent up to now is 12.1 secs total energy = -379.13996180 Ry Harris-Foulkes estimate = -379.14666302 Ry estimated scf accuracy < 0.01305926 Ry iteration # 4 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.97E-05, avg # of iterations = 4.5 total cpu time spent up to now is 14.7 secs total energy = -379.14603730 Ry Harris-Foulkes estimate = -379.14915079 Ry estimated scf accuracy < 0.00783419 Ry iteration # 5 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.78E-05, avg # of iterations = 3.0 total cpu time spent up to now is 16.5 secs total energy = -379.14747132 Ry Harris-Foulkes estimate = -379.14841782 Ry estimated scf accuracy < 0.00269588 Ry iteration # 6 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.13E-06, avg # of iterations = 2.2 total cpu time spent up to now is 18.1 secs total energy = -379.14783433 Ry Harris-Foulkes estimate = -379.14786533 Ry estimated scf accuracy < 0.00008066 Ry iteration # 7 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.83E-07, avg # of iterations = 4.0 total cpu time spent up to now is 20.3 secs total energy = -379.14787526 Ry Harris-Foulkes estimate = -379.14787676 Ry estimated scf accuracy < 0.00000413 Ry iteration # 8 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.40E-09, avg # of iterations = 3.0 total cpu time spent up to now is 22.2 secs total energy = -379.14787635 Ry Harris-Foulkes estimate = -379.14787661 Ry estimated scf accuracy < 0.00000060 Ry iteration # 9 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.37E-09, avg # of iterations = 2.3 total cpu time spent up to now is 23.9 secs total energy = -379.14787645 Ry Harris-Foulkes estimate = -379.14787647 Ry estimated scf accuracy < 0.00000004 Ry iteration # 10 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.95E-11, avg # of iterations = 3.1 total cpu time spent up to now is 25.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2097 PWs) bands (ev): 5.4745 5.4745 5.9208 5.9208 6.1884 6.1884 7.2142 7.2142 7.3646 7.3646 7.7698 7.7698 8.1167 8.1167 8.2190 8.2190 8.3299 8.3299 8.8241 8.8241 8.9419 8.9419 9.1597 9.1597 9.7132 9.7132 10.7826 10.7826 11.1548 11.1548 11.7456 11.7456 12.5792 12.5792 13.5006 13.5006 13.9042 13.9042 14.0367 14.0367 14.2660 14.2660 14.7908 14.7908 15.0631 15.0631 18.0902 18.0902 23.8121 23.8121 23.9883 23.9883 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1335 ( 2085 PWs) bands (ev): 5.8399 5.8399 5.9228 5.9228 6.1964 6.1964 7.0277 7.0277 7.2541 7.2541 7.3654 7.3654 7.7702 7.7702 8.2079 8.2079 8.2452 8.2452 8.8379 8.8379 8.9370 8.9370 9.1585 9.1585 10.7897 10.7897 10.8691 10.8691 11.0797 11.0797 11.6166 11.6166 12.9711 12.9711 13.6732 13.6732 13.7317 13.7317 14.1065 14.1065 14.2707 14.2707 14.8312 14.8312 14.9706 14.9706 16.5972 16.5972 24.3800 24.3800 25.3124 25.3124 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1429-0.0000 ( 2097 PWs) bands (ev): 5.8942 5.8942 6.0342 6.0342 6.3388 6.3388 7.0595 7.0595 7.3108 7.3108 7.6508 7.6508 8.1810 8.1810 8.3250 8.3250 8.5269 8.5269 8.8748 8.8748 9.0492 9.0492 9.3238 9.3238 9.6396 9.6396 11.1050 11.1050 11.2821 11.2821 11.8061 11.8061 12.7539 12.7539 13.3934 13.3934 13.6074 13.6074 14.0522 14.0522 14.1589 14.1589 14.6102 14.6102 14.7126 14.7126 19.2375 19.2375 21.5867 21.5867 24.4221 24.4221 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1429 0.1335 ( 2081 PWs) bands (ev): 6.0096 6.0096 6.1887 6.1887 6.3869 6.3869 7.0294 7.0294 7.3057 7.3057 7.5284 7.5284 7.7145 7.7145 8.2665 8.2665 8.3879 8.3879 8.8461 8.8461 8.9199 8.9199 9.1046 9.1046 10.7868 10.7868 11.1859 11.1859 11.2324 11.2324 11.6831 11.6831 12.6457 12.6457 13.2308 13.2308 13.6853 13.6853 13.9691 13.9691 14.5393 14.5393 14.6615 14.6615 15.1125 15.1125 17.5231 17.5231 22.2558 22.2558 24.0406 24.0406 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2857-0.0000 ( 2100 PWs) bands (ev): 6.1321 6.1321 6.4054 6.4054 6.9347 6.9347 7.2100 7.2100 7.2605 7.2605 7.5186 7.5186 8.2266 8.2266 8.3859 8.3859 8.7637 8.7637 8.8325 8.8325 8.9824 8.9824 9.7170 9.7170 10.6102 10.6102 11.3199 11.3199 11.8368 11.8368 11.9853 11.9853 12.6652 12.6652 13.2371 13.2371 13.6410 13.6410 13.8085 13.8085 14.2109 14.2109 14.3406 14.3406 14.5205 14.5205 18.4911 18.4911 21.5982 21.5982 22.2647 22.2648 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2857 0.1335 ( 2090 PWs) bands (ev): 6.1335 6.1335 6.3316 6.3316 6.9673 6.9673 7.2436 7.2436 7.4791 7.4791 7.6018 7.6018 8.0773 8.0773 8.4640 8.4640 8.7108 8.7108 8.8556 8.8556 8.9748 8.9748 9.2486 9.2486 10.9049 10.9049 11.2375 11.2375 11.7250 11.7250 11.9649 11.9649 12.5611 12.5611 12.8682 12.8682 13.6401 13.6401 13.7779 13.7779 14.2537 14.2537 14.3416 14.3416 16.1392 16.1392 18.8105 18.8105 19.4254 19.4254 20.5626 20.5626 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4286-0.0000 ( 2096 PWs) bands (ev): 6.1946 6.1946 6.2098 6.2098 7.1189 7.1189 7.1907 7.1907 7.5285 7.5285 8.0925 8.0925 8.3197 8.3197 8.7229 8.7229 8.8431 8.8431 8.9249 8.9249 9.0512 9.0512 10.1785 10.1785 11.2217 11.2217 11.4311 11.4311 11.5343 11.5343 12.2313 12.2313 13.1484 13.1484 13.3691 13.3691 13.7203 13.7203 14.0100 14.0100 14.1821 14.1821 14.2152 14.2152 14.7609 14.7609 16.9108 16.9108 19.2761 19.2761 20.2568 20.2568 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4286 0.1335 ( 2096 PWs) bands (ev): 6.1852 6.1852 6.2085 6.2085 7.1236 7.1236 7.2004 7.2004 7.5373 7.5373 8.0919 8.0919 8.1679 8.1679 8.7335 8.7335 8.8244 8.8244 9.0109 9.0109 9.4865 9.4865 10.2264 10.2264 10.9125 10.9125 11.1773 11.1773 11.5657 11.5657 12.1921 12.1921 12.7837 12.7837 13.2863 13.2863 13.4290 13.4290 13.7900 13.7900 14.2000 14.2000 14.2997 14.2997 16.2899 16.2899 16.9171 16.9171 19.2178 19.2178 21.0979 21.0979 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1429-0.0000 ( 2078 PWs) bands (ev): 6.1708 6.1708 6.3103 6.3103 6.4187 6.4187 7.0493 7.0493 7.1962 7.1962 7.5424 7.5424 8.3460 8.3460 8.3528 8.3528 8.6564 8.6564 8.7850 8.7850 8.9861 8.9861 9.5842 9.5842 9.7562 9.7562 11.4156 11.4156 11.4866 11.4866 11.8376 11.8376 12.6605 12.6605 13.1045 13.1045 13.6781 13.6781 13.8716 13.8716 14.3429 14.3429 14.4579 14.4579 14.5556 14.5556 20.1111 20.1111 22.0147 22.0147 22.4724 22.4724 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1429 0.1335 ( 2082 PWs) bands (ev): 6.1765 6.1765 6.3752 6.3752 6.6033 6.6033 7.1035 7.1035 7.1978 7.1978 7.5271 7.5271 7.9150 7.9150 8.3535 8.3535 8.4675 8.4675 8.7847 8.7847 8.9166 8.9166 9.0551 9.0551 10.9381 10.9381 11.4330 11.4330 11.4616 11.4616 11.7181 11.7181 12.6474 12.6474 13.0299 13.0299 13.5469 13.5469 13.7704 13.7704 14.2399 14.2399 14.2737 14.2737 15.8045 15.8045 18.2380 18.2380 22.6408 22.6408 23.1457 23.1457 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 0.9429 0.9429 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2857-0.0000 ( 2087 PWs) bands (ev): 6.3316 6.3316 6.4393 6.4393 7.0034 7.0034 7.0309 7.0309 7.2636 7.2636 7.7491 7.7491 8.3872 8.3872 8.4475 8.4475 8.7515 8.7515 8.8028 8.8028 8.9390 8.9390 9.7530 9.7530 10.8278 10.8278 11.6225 11.6225 11.9368 11.9368 12.1190 12.1190 12.6380 12.6380 12.6828 12.6828 13.5150 13.5150 13.7291 13.7291 14.0728 14.0728 14.6188 14.6188 15.1681 15.1681 18.9937 18.9937 22.1476 22.1476 22.4293 22.4293 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2857 0.1335 ( 2090 PWs) bands (ev): 6.3347 6.3347 6.4066 6.4066 7.0066 7.0066 7.0938 7.0938 7.3020 7.3020 7.9335 7.9335 8.2877 8.2877 8.5074 8.5074 8.7054 8.7054 8.8167 8.8167 8.9291 8.9291 9.2569 9.2569 11.1797 11.1797 11.5291 11.5291 11.9531 11.9531 12.0996 12.0996 12.5448 12.5448 12.7848 12.7848 13.5419 13.5419 13.6326 13.6326 13.9452 13.9452 14.0690 14.0690 16.8805 16.8805 19.5004 19.5004 19.7259 19.7259 20.9449 20.9449 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4286-0.0000 ( 2096 PWs) bands (ev): 6.2518 6.2518 6.3828 6.3828 6.9464 6.9464 7.1660 7.1660 7.3918 7.3918 8.2883 8.2883 8.3465 8.3465 8.5645 8.5645 8.7380 8.7380 8.9591 8.9591 9.5802 9.5802 10.2459 10.2459 11.5132 11.5132 11.6193 11.6193 11.6605 11.6605 12.1808 12.1808 12.4391 12.4391 12.6542 12.6542 13.6383 13.6383 14.0721 14.0721 14.3754 14.3754 15.3965 15.3965 15.9389 15.9389 17.0162 17.0162 19.5231 19.5231 20.2125 20.2125 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 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4286 0.1335 ( 2092 PWs) bands (ev): 6.2390 6.2390 6.3879 6.3879 6.9583 6.9583 7.1661 7.1661 7.4017 7.4017 8.2722 8.2722 8.3193 8.3193 8.6298 8.6298 8.7372 8.7372 8.9387 8.9387 9.7903 9.7903 10.3438 10.3438 11.1418 11.1418 11.4120 11.4120 11.7988 11.7988 12.1572 12.1572 12.2949 12.2949 12.5385 12.5385 13.8409 13.8409 14.0386 14.0386 14.3022 14.3022 14.9465 14.9465 17.0442 17.0442 17.1827 17.1827 19.3276 19.3276 21.3579 21.3580 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2857-0.0000 ( 2102 PWs) bands (ev): 6.3808 6.3808 6.4561 6.4561 6.9031 6.9031 7.1435 7.1435 7.2149 7.2149 8.2789 8.2789 8.4733 8.4733 8.5835 8.5835 8.8056 8.8056 8.8516 8.8516 9.1886 9.1886 9.9956 9.9956 10.9938 10.9938 11.8676 11.8676 11.9844 11.9844 12.1798 12.1798 12.9691 12.9691 13.0731 13.0731 13.4479 13.4479 13.7988 13.7988 13.8073 13.8073 15.2487 15.2487 16.3926 16.3926 19.4203 19.4203 21.0216 21.0216 22.2373 22.2373 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2857 0.1335 ( 2093 PWs) bands (ev): 6.3959 6.3959 6.4543 6.4543 6.9114 6.9114 7.1690 7.1690 7.2349 7.2349 8.3411 8.3411 8.4582 8.4582 8.5869 8.5869 8.7785 8.7785 8.8489 8.8489 9.1440 9.1440 9.6735 9.6735 11.3463 11.3463 11.7269 11.7269 12.1657 12.1657 12.4729 12.4729 12.7577 12.7577 12.9339 12.9339 13.5241 13.5241 13.7254 13.7254 13.7819 13.7819 14.3435 14.3435 18.1006 18.1006 20.1395 20.1395 20.5179 20.5179 21.6021 21.6021 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4286-0.0000 ( 2103 PWs) bands (ev): 6.2113 6.2113 6.3549 6.3549 6.7863 6.7863 7.1925 7.1925 7.5085 7.5085 8.2857 8.2857 8.3805 8.3805 8.5489 8.5489 8.8768 8.8768 8.9059 8.9059 10.1285 10.1285 10.7376 10.7376 10.8967 10.8967 11.4565 11.4565 11.8114 11.8114 12.3937 12.3937 12.9528 12.9528 13.5382 13.5382 13.8117 13.8117 14.3413 14.3413 14.4849 14.4849 16.9946 16.9946 17.2144 17.2144 17.7061 17.7061 19.9825 19.9825 20.6141 20.6141 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4286 0.1335 ( 2098 PWs) bands (ev): 6.2210 6.2210 6.3520 6.3520 6.7839 6.7839 7.2223 7.2223 7.5158 7.5158 8.3056 8.3056 8.3803 8.3803 8.5525 8.5525 8.7900 8.7900 8.9294 8.9294 10.1350 10.1350 10.7280 10.7280 11.0532 11.0532 11.4252 11.4252 11.7175 11.7175 12.2638 12.2638 12.8789 12.8789 13.3452 13.3452 13.8595 13.8595 14.2123 14.2123 15.0463 15.0463 16.0228 16.0228 17.6640 17.6640 18.6887 18.6887 19.6882 19.6882 21.7754 21.7754 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4286-0.0000 ( 2126 PWs) bands (ev): 5.9704 5.9704 6.2983 6.2983 6.6159 6.6159 7.1469 7.1469 7.9996 7.9996 8.1795 8.1795 8.3626 8.3626 8.4621 8.4621 8.8311 8.8311 9.2836 9.2836 10.2390 10.2390 10.4479 10.4479 10.7819 10.7819 11.0485 11.0485 12.5003 12.5003 13.2387 13.2387 13.4948 13.4948 14.2393 14.2393 14.4441 14.4441 14.9562 14.9562 15.3124 15.3124 16.7461 16.7461 18.6485 18.6485 19.1440 19.1440 20.2239 20.2239 21.1343 21.1343 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4286 0.1335 ( 2113 PWs) bands (ev): 5.9877 5.9877 6.2966 6.2966 6.6126 6.6126 7.2086 7.2086 8.0045 8.0045 8.1611 8.1611 8.3420 8.3420 8.4435 8.4435 8.6532 8.6532 9.2907 9.2907 10.3771 10.3771 10.6387 10.6387 10.9090 10.9090 11.3902 11.3902 11.8607 11.8607 12.5019 12.5019 13.3450 13.3450 14.0630 14.0630 15.0049 15.0049 15.2637 15.2637 15.8632 15.8632 17.3954 17.3954 17.5845 17.5845 19.5164 19.5164 19.9234 19.9234 20.8628 20.8628 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 0.1812 0.1812 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 15.8427 ev ! total energy = -379.14787646 Ry Harris-Foulkes estimate = -379.14787647 Ry estimated scf accuracy < 1.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -36.90569626 Ry hartree contribution = 73.77691838 Ry xc contribution = -117.79190989 Ry ewald contribution = -298.22711262 Ry smearing contrib. (-TS) = -0.00007608 Ry convergence has been achieved in 10 iterations Writing output data file ZnCdPt2.save init_run : 1.00s CPU 1.31s WALL ( 1 calls) electrons : 20.02s CPU 21.68s WALL ( 1 calls) Called by init_run: wfcinit : 0.51s CPU 0.64s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 14.80s CPU 16.00s WALL ( 11 calls) sum_band : 3.78s CPU 3.83s WALL ( 11 calls) v_of_rho : 0.05s CPU 0.06s WALL ( 11 calls) v_h : 0.00s CPU 0.00s WALL ( 11 calls) v_xc : 0.05s CPU 0.06s WALL ( 11 calls) newd : 1.44s CPU 1.48s WALL ( 11 calls) mix_rho : 0.03s CPU 0.03s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.05s CPU 0.04s WALL ( 460 calls) cegterg : 14.27s CPU 14.58s WALL ( 220 calls) Called by sum_band: sum_band:bec : 0.96s CPU 0.92s WALL ( 220 calls) addusdens : 1.39s CPU 1.39s WALL ( 11 calls) Called by *egterg: h_psi : 7.49s CPU 7.69s WALL ( 940 calls) s_psi : 0.78s CPU 0.74s WALL ( 940 calls) g_psi : 0.02s CPU 0.02s WALL ( 700 calls) cdiaghg : 5.22s CPU 5.33s WALL ( 900 calls) cegterg:over : 0.44s CPU 0.44s WALL ( 700 calls) cegterg:upda : 0.28s CPU 0.30s WALL ( 700 calls) cegterg:last : 0.08s CPU 0.12s WALL ( 220 calls) cdiaghg:chol : 0.26s CPU 0.30s WALL ( 900 calls) cdiaghg:inve : 0.20s CPU 0.19s WALL ( 900 calls) cdiaghg:para : 0.31s CPU 0.32s WALL ( 1800 calls) Called by h_psi: h_psi:vloc : 5.98s CPU 6.18s WALL ( 940 calls) h_psi:vnl : 1.48s CPU 1.50s WALL ( 940 calls) add_vuspsi : 0.81s CPU 0.84s WALL ( 940 calls) General routines calbec : 0.84s CPU 0.85s WALL ( 1160 calls) fft : 0.15s CPU 0.13s WALL ( 335 calls) ffts : 0.01s CPU 0.01s WALL ( 88 calls) fftw : 6.09s CPU 6.40s WALL ( 158212 calls) interpolate : 0.05s CPU 0.04s WALL ( 88 calls) Parallel routines fft_scatter : 3.33s CPU 3.51s WALL ( 158635 calls) PWSCF : 24.36s CPU 28.81s WALL This run was terminated on: 16:53:30 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=