Program PWSCF v.5.4.0 starts on 28Mar2017 at 17:13: 9 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 & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2P 2P 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 band group will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 40 21 6 1640 643 96 Max 41 22 7 1647 668 101 Sum 2917 1581 437 118265 47401 7123 bravais-lattice index = 14 lattice parameter (alat) = 9.1897 a.u. unit-cell volume = 776.0850 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 80.00 number of Kohn-Sham states= 96 kinetic-energy cutoff = 59.0000 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)= 9.189737 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 Mg read from file: /users/gautes/Pseudo/Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 99618f2d1dea131ec68d28ce241ef835 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 1129 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for 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 Mg 10.00 24.30500 Mg( 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 and the name of the first element: E 1 identity -E -1 identity E 3C2 -3C2 2 -2 3 -3 4 -4 180 deg rotation - cart. axis [0,0,1] 4C3 9 12 10 11 120 deg rotation - cart. axis [1,1,1] -4C3 -9 -12 -10 -11 120 deg rotation - cart. axis [1,1,1] E 4C3' 5 7 8 6 120 deg rotation - cart. axis [-1,-1,-1] -4C3' -5 -7 -8 -6 120 deg rotation - cart. axis [-1,-1,-1] E 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 = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0480000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0480000 k( 4) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0960000 k( 5) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0960000 k( 6) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0960000 k( 7) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0640000 k( 8) = ( 0.2000000 0.2000000 0.4000000), wk = 0.1920000 k( 9) = ( 0.2000000 0.4000000 0.4000000), wk = 0.1920000 k( 10) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0640000 k( 11) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0960000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0480000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0480000 k( 4) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0960000 k( 5) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0960000 k( 6) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0960000 k( 7) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0640000 k( 8) = ( 0.2000000 0.2000000 0.4000000), wk = 0.1920000 k( 9) = ( 0.2000000 0.4000000 0.4000000), wk = 0.1920000 k( 10) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0640000 k( 11) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0960000 Dense grid: 118265 G-vectors FFT dimensions: ( 64, 64, 64) Smooth grid: 47401 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.26 Mb ( 176, 96) NL pseudopotentials 0.26 Mb ( 88, 192) Each V/rho on FFT grid 0.06 Mb ( 4096) Each G-vector array 0.01 Mb ( 1647) G-vector shells 0.00 Mb ( 487) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.03 Mb ( 176, 384) Each subspace H/S matrix 0.06 Mb ( 64, 64) Each matrix 0.56 Mb ( 192, 2, 96) Arrays for rho mixing 0.50 Mb ( 4096, 8) Check: negative/imaginary core charge= -0.000008 0.000000 Initial potential from superposition of free atoms starting charge 79.99561, renormalised to 80.00000 Starting wfc are 112 randomized atomic wfcs total cpu time spent up to now is 6.2 secs per-process dynamical memory: 9.1 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.8 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.63E-04, avg # of iterations = 2.0 total cpu time spent up to now is 15.0 secs total energy = -767.71837608 Ry Harris-Foulkes estimate = -767.96151190 Ry estimated scf accuracy < 0.38286558 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.79E-04, avg # of iterations = 3.0 total cpu time spent up to now is 19.6 secs total energy = -767.76885433 Ry Harris-Foulkes estimate = -767.97736689 Ry estimated scf accuracy < 0.41962641 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.79E-04, avg # of iterations = 2.0 total cpu time spent up to now is 23.7 secs total energy = -767.86082731 Ry Harris-Foulkes estimate = -767.86220396 Ry estimated scf accuracy < 0.00497162 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.21E-06, avg # of iterations = 7.2 total cpu time spent up to now is 30.9 secs total energy = -767.86267759 Ry Harris-Foulkes estimate = -767.86291094 Ry estimated scf accuracy < 0.00053766 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.72E-07, avg # of iterations = 2.0 total cpu time spent up to now is 34.8 secs total energy = -767.86275596 Ry Harris-Foulkes estimate = -767.86276054 Ry estimated scf accuracy < 0.00000974 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.22E-08, avg # of iterations = 4.0 total cpu time spent up to now is 40.7 secs total energy = -767.86276492 Ry Harris-Foulkes estimate = -767.86276675 Ry estimated scf accuracy < 0.00000470 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.87E-09, avg # of iterations = 1.5 total cpu time spent up to now is 44.1 secs total energy = -767.86276508 Ry Harris-Foulkes estimate = -767.86276534 Ry estimated scf accuracy < 0.00000050 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.23E-10, avg # of iterations = 4.0 total cpu time spent up to now is 49.4 secs total energy = -767.86276534 Ry Harris-Foulkes estimate = -767.86276538 Ry estimated scf accuracy < 0.00000011 Ry iteration # 9 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-10, avg # of iterations = 2.1 total cpu time spent up to now is 53.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6031 PWs) bands (ev): -60.7730 -60.7730 -60.7680 -60.7680 -60.7680 -60.7680 -60.7680 -60.7680 -27.7248 -27.7248 -27.7240 -27.7240 -27.7240 -27.7240 -27.7046 -27.7046 -27.4468 -27.4468 -27.4468 -27.4468 -27.4412 -27.4412 -27.4329 -27.4329 -27.4329 -27.4329 -27.4274 -27.4274 -27.4169 -27.4169 -27.4169 -27.4169 4.5324 4.5324 8.6294 8.6294 8.6294 8.6294 8.6791 8.6791 8.9409 8.9409 9.0509 9.0509 9.0509 9.0509 9.2893 9.2893 9.2893 9.2893 9.7178 9.7178 9.8382 9.8382 10.2003 10.2003 10.2003 10.2003 10.7222 10.7222 10.7222 10.7222 10.8667 10.8667 11.2725 11.2725 11.2725 11.2725 11.4358 11.4358 12.5151 12.5151 12.5151 12.5151 12.8557 12.8557 13.3701 13.3701 13.3701 13.3701 15.3397 15.3397 15.3615 15.3615 15.3615 15.3615 19.7499 19.7499 20.0950 20.0950 20.0950 20.0950 20.6167 20.6167 20.6467 20.6472 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 k = 0.0000 0.0000 0.2000 ( 5927 PWs) bands (ev): -60.7726 -60.7726 -60.7690 -60.7689 -60.7679 -60.7679 -60.7675 -60.7675 -27.7268 -27.7260 -27.7247 -27.7245 -27.7205 -27.7202 -27.7060 -27.7060 -27.4502 -27.4469 -27.4459 -27.4443 -27.4423 -27.4371 -27.4352 -27.4346 -27.4322 -27.4287 -27.4265 -27.4265 -27.4190 -27.4181 -27.4174 -27.4172 4.8324 4.8325 8.1645 8.1678 8.5002 8.5255 8.5643 8.6262 8.7118 8.8496 8.9350 8.9617 9.2958 9.3127 9.3403 9.3998 9.4302 9.4979 9.5638 9.8056 9.8636 9.9534 10.0325 10.0963 10.1816 10.2157 10.2443 10.2992 10.5822 10.8590 10.8967 11.1490 11.2788 11.4400 11.5034 11.6946 11.8090 11.8826 12.2332 12.2829 12.3334 12.4964 12.6373 12.7318 13.1825 13.2480 14.0224 14.0726 14.4029 14.5562 15.1019 15.1402 16.8927 16.9876 17.8115 17.9721 18.4499 18.6578 19.1899 19.4714 19.7274 19.8206 20.6532 20.7162 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 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4000 ( 5962 PWs) bands (ev): -60.7716 -60.7716 -60.7703 -60.7702 -60.7677 -60.7676 -60.7675 -60.7674 -27.7272 -27.7263 -27.7261 -27.7255 -27.7154 -27.7153 -27.7102 -27.7101 -27.4510 -27.4491 -27.4455 -27.4439 -27.4416 -27.4369 -27.4340 -27.4324 -27.4295 -27.4284 -27.4258 -27.4238 -27.4217 -27.4215 -27.4192 -27.4190 5.6940 5.6951 6.9634 6.9678 8.3378 8.3761 8.4370 8.4536 8.6400 8.8066 8.8519 8.9258 9.2831 9.3492 9.3728 9.3810 9.4220 9.4567 9.4817 9.5055 10.0180 10.0528 10.0671 10.1307 10.3034 10.4467 10.4724 10.6575 10.9006 10.9030 10.9979 11.3116 11.3375 11.4837 11.7069 11.7366 11.9362 11.9595 12.0862 12.2561 12.3026 12.3343 12.7929 12.8834 13.2142 13.7409 13.7817 13.9867 14.3139 14.5061 14.6835 15.1251 16.1582 16.2094 16.8630 17.1108 18.4400 18.5126 18.5414 18.7443 20.1775 20.2618 20.7260 20.8436 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 0.9999 0.0036 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 0.2000 0.2000 ( 5924 PWs) bands (ev): -60.7723 -60.7723 -60.7692 -60.7692 -60.7680 -60.7680 -60.7674 -60.7674 -27.7272 -27.7263 -27.7244 -27.7239 -27.7195 -27.7192 -27.7075 -27.7074 -27.4500 -27.4488 -27.4446 -27.4428 -27.4418 -27.4379 -27.4355 -27.4343 -27.4325 -27.4280 -27.4266 -27.4248 -27.4210 -27.4198 -27.4171 -27.4169 5.1225 5.1226 8.0513 8.0615 8.3203 8.3285 8.4787 8.5120 8.8568 8.8667 8.9608 8.9913 9.1624 9.1986 9.3095 9.3356 9.3982 9.4877 9.5489 9.6493 9.8768 9.9342 10.0500 10.1836 10.2821 10.3177 10.4415 10.4985 10.7344 10.7937 10.9271 11.0632 11.0788 11.2201 11.4312 11.6714 12.0006 12.0520 12.1251 12.2040 12.3931 12.4120 12.5794 12.6743 12.9820 13.0042 13.8080 13.8898 14.6672 14.7939 15.2271 15.3193 17.0640 17.2201 17.4037 17.4656 18.2602 18.3502 19.0585 19.1577 19.5724 19.7214 20.2014 20.2922 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 0.9995 0.8164 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 0.2000 0.4000 ( 5950 PWs) bands (ev): -60.7713 -60.7713 -60.7702 -60.7702 -60.7679 -60.7678 -60.7676 -60.7675 -27.7268 -27.7259 -27.7255 -27.7246 -27.7159 -27.7156 -27.7113 -27.7111 -27.4499 -27.4490 -27.4443 -27.4426 -27.4414 -27.4383 -27.4344 -27.4332 -27.4307 -27.4301 -27.4269 -27.4252 -27.4225 -27.4193 -27.4187 -27.4172 5.9474 5.9481 7.1203 7.1246 8.2952 8.3220 8.4282 8.4537 8.7248 8.7456 8.8199 8.8645 9.1149 9.1716 9.2961 9.3115 9.4197 9.4707 9.5183 9.5555 9.9552 10.0001 10.1578 10.2032 10.4596 10.5430 10.5973 10.7186 10.7848 10.9137 11.0647 11.2435 11.3272 11.4172 11.5560 11.5905 11.6838 11.7741 11.9007 12.0851 12.1809 12.2921 12.5858 12.6121 12.8997 13.0333 13.8315 13.9213 14.3708 14.5537 15.0037 15.1674 16.6908 16.8054 17.1131 17.2738 18.3835 18.4797 18.9405 19.0666 19.5816 19.7699 19.9789 20.0273 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 0.9969 0.3054 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 0.4000 0.4000 ( 5954 PWs) bands (ev): -60.7707 -60.7707 -60.7702 -60.7702 -60.7681 -60.7680 -60.7679 -60.7678 -27.7255 -27.7248 -27.7244 -27.7241 -27.7159 -27.7157 -27.7139 -27.7135 -27.4477 -27.4474 -27.4431 -27.4423 -27.4404 -27.4382 -27.4371 -27.4344 -27.4321 -27.4309 -27.4304 -27.4289 -27.4195 -27.4179 -27.4173 -27.4168 6.6187 6.6202 7.2535 7.2602 8.1693 8.1753 8.4029 8.4125 8.6059 8.6216 8.7936 8.8221 8.9047 9.0055 9.1203 9.1428 9.4322 9.4830 9.5641 9.5723 9.9437 10.0569 10.1614 10.2126 10.4599 10.5891 10.7174 10.8302 10.8809 10.9595 11.0507 11.2215 11.2401 11.3269 11.3513 11.4758 11.5431 11.6481 11.6774 11.7150 12.1320 12.1490 12.3608 12.4415 12.5587 12.5879 12.8878 13.0011 15.1460 15.2669 15.4898 15.5724 17.1028 17.1823 17.3726 17.4311 18.1665 18.2357 18.6071 18.6700 19.2642 19.4143 19.6129 19.6832 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 k = 0.2000 0.2000 0.2000 ( 5926 PWs) bands (ev): -60.7719 -60.7719 -60.7694 -60.7693 -60.7682 -60.7681 -60.7675 -60.7675 -27.7271 -27.7263 -27.7241 -27.7233 -27.7190 -27.7188 -27.7088 -27.7087 -27.4499 -27.4483 -27.4447 -27.4439 -27.4388 -27.4380 -27.4367 -27.4340 -27.4335 -27.4286 -27.4256 -27.4239 -27.4235 -27.4191 -27.4175 -27.4169 5.4033 5.4039 8.1371 8.1447 8.2007 8.2248 8.3064 8.3200 8.8013 8.8328 8.9447 9.0340 9.0909 9.1907 9.2401 9.2717 9.4674 9.4932 9.5666 9.7581 9.9119 9.9334 10.1074 10.1115 10.2298 10.3527 10.3745 10.5014 10.7110 10.8115 10.8137 11.1671 11.2187 11.3312 11.5459 11.7022 11.9895 12.0008 12.0553 12.2498 12.3239 12.4236 12.4781 12.8038 12.8551 12.8635 12.9018 13.0773 14.8902 15.0997 15.4707 15.5948 16.7480 16.7970 17.1812 17.2620 18.1970 18.3095 19.1383 19.2039 19.3252 19.3946 20.8977 21.0024 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 k = 0.2000 0.2000 0.4000 ( 5935 PWs) bands (ev): -60.7711 -60.7711 -60.7701 -60.7700 -60.7680 -60.7680 -60.7677 -60.7677 -27.7262 -27.7255 -27.7246 -27.7239 -27.7165 -27.7161 -27.7123 -27.7121 -27.4492 -27.4481 -27.4441 -27.4436 -27.4391 -27.4379 -27.4358 -27.4350 -27.4327 -27.4297 -27.4264 -27.4247 -27.4224 -27.4201 -27.4177 -27.4172 6.1941 6.1957 7.2859 7.2910 8.3082 8.3209 8.4645 8.4783 8.5541 8.5807 8.8146 8.8880 9.1234 9.2043 9.2434 9.2932 9.4182 9.4875 9.5230 9.6031 9.9667 10.0205 10.0672 10.1099 10.4062 10.4374 10.5232 10.7095 10.8389 10.9780 11.0823 11.1674 11.2706 11.3978 11.5655 11.6434 11.6732 11.7638 11.9348 12.0169 12.1488 12.3023 12.3981 12.4541 12.8253 13.0426 13.4313 13.6651 13.7627 13.9395 14.5764 14.7681 17.0329 17.0960 17.7361 17.8825 18.2928 18.4612 18.6278 18.6956 19.9259 20.0746 20.1930 20.2985 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 0.1034 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 = 0.2000 0.4000 0.4000 ( 5955 PWs) bands (ev): -60.7705 -60.7705 -60.7700 -60.7700 -60.7683 -60.7682 -60.7680 -60.7680 -27.7248 -27.7242 -27.7237 -27.7232 -27.7168 -27.7164 -27.7148 -27.7145 -27.4471 -27.4466 -27.4445 -27.4431 -27.4402 -27.4388 -27.4365 -27.4351 -27.4327 -27.4316 -27.4275 -27.4263 -27.4205 -27.4190 -27.4179 -27.4174 6.8476 6.8509 7.4659 7.4728 8.1526 8.1565 8.3584 8.3737 8.5792 8.6339 8.8248 8.8890 9.0317 9.1309 9.1670 9.2250 9.3448 9.4282 9.4867 9.5739 9.8185 9.8882 10.0354 10.1177 10.3865 10.5024 10.6467 10.7265 10.8266 10.9388 11.1287 11.1768 11.3020 11.4062 11.4654 11.5060 11.5791 11.7418 11.8304 11.9533 12.0632 12.1324 12.2512 12.3044 12.4052 12.5200 12.8085 12.9474 14.0645 14.1758 14.7524 14.8025 16.2005 16.2367 16.8018 16.8581 19.2123 19.2637 19.6594 19.8482 20.3441 20.5927 20.8946 20.9663 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 k = 0.4000 0.4000 0.4000 ( 5932 PWs) bands (ev): -60.7699 -60.7699 -60.7697 -60.7696 -60.7687 -60.7687 -60.7685 -60.7685 -27.7229 -27.7227 -27.7222 -27.7215 -27.7185 -27.7179 -27.7170 -27.7169 -27.4461 -27.4458 -27.4447 -27.4427 -27.4409 -27.4391 -27.4389 -27.4384 -27.4288 -27.4288 -27.4255 -27.4235 -27.4228 -27.4207 -27.4195 -27.4188 7.4171 7.4228 7.8358 7.8386 8.1440 8.1613 8.1660 8.1692 8.7396 8.8125 8.8259 8.9577 9.1933 9.1990 9.2244 9.3376 9.3408 9.3975 9.4190 9.4920 9.6528 9.7170 9.7654 9.9618 10.2440 10.3405 10.3874 10.5242 10.5603 10.6103 10.8178 10.9725 11.4662 11.6162 11.6670 11.6900 11.7695 11.7907 11.9203 12.0052 12.0418 12.1158 12.1709 12.2098 12.2164 12.5713 12.6180 12.6778 13.6894 13.8631 14.1709 14.2257 15.0542 15.0591 15.4983 15.5472 21.0784 21.0924 21.2081 21.5331 21.5511 21.8562 22.3701 22.6558 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 0.9694 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 0.4000 0.2000 ( 5950 PWs) bands (ev): -60.7713 -60.7713 -60.7702 -60.7702 -60.7678 -60.7678 -60.7676 -60.7675 -27.7267 -27.7260 -27.7252 -27.7249 -27.7159 -27.7156 -27.7113 -27.7110 -27.4501 -27.4489 -27.4442 -27.4426 -27.4407 -27.4374 -27.4363 -27.4338 -27.4320 -27.4277 -27.4264 -27.4249 -27.4230 -27.4205 -27.4180 -27.4171 5.9463 5.9473 7.1139 7.1193 8.3187 8.3726 8.4088 8.4631 8.7030 8.7056 8.7887 8.8400 9.1627 9.2435 9.3008 9.3433 9.4432 9.4695 9.5238 9.5612 9.9284 10.0514 10.1424 10.2025 10.2968 10.4077 10.5227 10.6121 10.8982 10.9873 11.1006 11.2152 11.3605 11.4590 11.5766 11.6479 11.7157 11.7971 11.8926 12.0832 12.2105 12.3226 12.5976 12.6750 12.9142 13.0450 13.8856 13.9911 14.2278 14.2947 14.7706 14.8566 16.9336 17.0376 17.3554 17.5229 18.8290 18.8799 19.0131 19.1445 19.5091 19.6250 19.9020 19.9820 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 0.8578 0.0026 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 13.9101 ev ! total energy = -767.86276535 Ry Harris-Foulkes estimate = -767.86276535 Ry estimated scf accuracy < 2.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -302.47301287 Ry hartree contribution = 200.81316420 Ry xc contribution = -166.23556483 Ry ewald contribution = -499.96712961 Ry smearing contrib. (-TS) = -0.00022224 Ry convergence has been achieved in 9 iterations Writing output data file MgPt.save init_run : 3.64s CPU 1.97s WALL ( 1 calls) electrons : 78.99s CPU 47.37s WALL ( 1 calls) Called by init_run: wfcinit : 2.78s CPU 1.45s WALL ( 1 calls) potinit : 0.12s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 66.02s CPU 40.18s WALL ( 10 calls) sum_band : 10.53s CPU 5.83s WALL ( 10 calls) v_of_rho : 0.10s CPU 0.05s WALL ( 10 calls) v_h : 0.01s CPU 0.00s WALL ( 10 calls) v_xc : 0.08s CPU 0.04s WALL ( 10 calls) newd : 2.36s CPU 1.29s WALL ( 10 calls) mix_rho : 0.08s CPU 0.04s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.10s CPU 0.05s WALL ( 231 calls) cegterg : 65.04s CPU 39.68s WALL ( 110 calls) Called by sum_band: sum_band:bec : 1.84s CPU 0.94s WALL ( 110 calls) addusdens : 0.58s CPU 0.39s WALL ( 10 calls) Called by *egterg: h_psi : 41.35s CPU 24.10s WALL ( 479 calls) s_psi : 3.32s CPU 1.80s WALL ( 479 calls) g_psi : 0.01s CPU 0.02s WALL ( 358 calls) cdiaghg : 17.17s CPU 11.78s WALL ( 457 calls) cegterg:over : 2.40s CPU 1.42s WALL ( 358 calls) cegterg:upda : 1.46s CPU 0.79s WALL ( 358 calls) cegterg:last : 0.36s CPU 0.26s WALL ( 110 calls) cdiaghg:chol : 0.71s CPU 0.52s WALL ( 457 calls) cdiaghg:inve : 0.52s CPU 0.34s WALL ( 457 calls) cdiaghg:para : 0.94s CPU 0.72s WALL ( 914 calls) Called by h_psi: h_psi:vloc : 35.86s CPU 21.09s WALL ( 479 calls) h_psi:vnl : 5.43s CPU 2.97s WALL ( 479 calls) add_vuspsi : 3.19s CPU 1.73s WALL ( 479 calls) General routines calbec : 3.04s CPU 1.68s WALL ( 589 calls) fft : 0.32s CPU 0.20s WALL ( 304 calls) ffts : 0.07s CPU 0.04s WALL ( 80 calls) fftw : 41.38s CPU 24.11s WALL ( 140392 calls) interpolate : 0.13s CPU 0.07s WALL ( 80 calls) Parallel routines fft_scatter : 28.56s CPU 16.50s WALL ( 140776 calls) PWSCF : 1m25.99s CPU 0m57.25s WALL This run was terminated on: 17:14: 6 28Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=