Program PWSCF v.5.4.0 starts on 4Aug2017 at 1:21:19 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 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 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 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 185 101 26 12861 5163 716 Max 186 102 27 12868 5188 721 Sum 6661 3643 967 463065 186347 25881 bravais-lattice index = 14 lattice parameter (alat) = 14.9483 a.u. unit-cell volume = 3043.3816 (a.u.)^3 number of atoms/cell = 24 number of atomic types = 2 number of electrons = 240.00 number of Kohn-Sham states= 288 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)= 14.948299 celldm(2)= 1.000000 celldm(3)= 1.052084 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 1.052084 ) 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 0.950494 ) 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 ( 6 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 =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.5260420 ) isym = 3 60 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 3) = ( 0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.5260420 ) isym = 4 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 4) = ( 0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.5260420 ) isym = 5 120 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 0 1 0 ) ( -1 -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 = 6 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( -1 -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 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) ( -1 -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 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.5260420 ) isym = 9 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 1 0 ) ( 1 0 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. 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( -1 -1 0 ) ( 0 1 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 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.5260420 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.5260420 ) double point group C_6v (6mm) there are 9 classes and 3 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3s_v 3s_d -C2 -3s_v -3s_d G_7 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 G_8 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 G_9 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C6 3 4 60 deg rotation - cryst. axis [0,0,1] -2C6 -3 -4 60 deg rotation - cryst. axis [0,0,1] E 2C3 5 6 120 deg rotation - cryst. axis [0,0,1] -2C3 -5 -6 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 7 -7 9 10 -10 -9 inv. 180 deg rotation - cart. axis [0,1,0] 3s_d-3s_d 8 -8 12 -11 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 8 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.3168315), wk = 0.0416667 k( 3) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.1250000 k( 4) = ( 0.0000000 0.2886751 0.3168315), wk = 0.2500000 k( 5) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 -0.5773503 0.3168315), wk = 0.1250000 k( 7) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.1250000 k( 8) = ( 0.2500000 0.4330127 0.3168315), wk = 0.2500000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0416667 k( 3) = ( 0.0000000 0.2500000 0.0000000), wk = 0.1250000 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.2500000 k( 5) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.1250000 k( 7) = ( 0.2500000 0.2500000 0.0000000), wk = 0.1250000 k( 8) = ( 0.2500000 0.2500000 0.3333333), wk = 0.2500000 Dense grid: 463065 G-vectors FFT dimensions: ( 100, 100, 108) Smooth grid: 186347 G-vectors FFT dimensions: ( 75, 75, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 5.81 Mb ( 1322, 288) NL pseudopotentials 4.60 Mb ( 661, 456) Each V/rho on FFT grid 0.46 Mb ( 30000) Each G-vector array 0.10 Mb ( 12863) G-vector shells 0.04 Mb ( 5655) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 23.24 Mb ( 1322, 1152) Each subspace H/S matrix 1.27 Mb ( 288, 288) Each matrix 4.01 Mb ( 456, 2, 288) Arrays for rho mixing 3.66 Mb ( 30000, 8) Check: negative/imaginary core charge= -0.000014 0.000000 Initial potential from superposition of free atoms starting charge 239.98234, renormalised to 240.00000 Starting wfc are 288 randomized atomic wfcs total cpu time spent up to now is 10.1 secs per-process dynamical memory: 4.4 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.14E-04, avg # of iterations = 2.9 total cpu time spent up to now is 70.6 secs total energy = -2672.83653268 Ry Harris-Foulkes estimate = -2673.09537683 Ry estimated scf accuracy < 0.55784798 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.32E-04, avg # of iterations = 3.0 total cpu time spent up to now is 97.4 secs total energy = -2672.77659477 Ry Harris-Foulkes estimate = -2673.03935898 Ry estimated scf accuracy < 0.47356578 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.97E-04, avg # of iterations = 2.8 total cpu time spent up to now is 122.5 secs total energy = -2672.90308508 Ry Harris-Foulkes estimate = -2672.97229079 Ry estimated scf accuracy < 0.19430710 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.10E-05, avg # of iterations = 2.5 total cpu time spent up to now is 146.5 secs total energy = -2672.93671236 Ry Harris-Foulkes estimate = -2672.93718536 Ry estimated scf accuracy < 0.00094575 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.94E-07, avg # of iterations = 8.1 total cpu time spent up to now is 194.5 secs total energy = -2672.93721696 Ry Harris-Foulkes estimate = -2672.93726214 Ry estimated scf accuracy < 0.00010020 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.18E-08, avg # of iterations = 3.0 total cpu time spent up to now is 221.4 secs total energy = -2672.93723729 Ry Harris-Foulkes estimate = -2672.93725630 Ry estimated scf accuracy < 0.00004669 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.95E-08, avg # of iterations = 2.0 total cpu time spent up to now is 244.8 secs total energy = -2672.93724718 Ry Harris-Foulkes estimate = -2672.93724861 Ry estimated scf accuracy < 0.00000423 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-09, avg # of iterations = 2.0 total cpu time spent up to now is 269.1 secs total energy = -2672.93724810 Ry Harris-Foulkes estimate = -2672.93724813 Ry estimated scf accuracy < 0.00000017 Ry iteration # 9 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.95E-11, avg # of iterations = 4.0 total cpu time spent up to now is 304.2 secs total energy = -2672.93724817 Ry Harris-Foulkes estimate = -2672.93724818 Ry estimated scf accuracy < 0.00000002 Ry iteration # 10 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.83E-12, avg # of iterations = 2.0 total cpu time spent up to now is 327.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 23319 PWs) bands (ev): -67.0958 -67.0958 -67.0956 -67.0956 -67.0956 -67.0956 -67.0956 -67.0956 -67.0956 -67.0956 -67.0956 -67.0956 -67.0576 -67.0576 -67.0576 -67.0576 -67.0576 -67.0576 -67.0575 -67.0575 -67.0575 -67.0575 -67.0574 -67.0574 -66.9577 -66.9577 -66.9576 -66.9576 -66.9576 -66.9576 -66.9576 -66.9576 -66.9192 -66.9192 -66.9192 -66.9192 -34.0398 -34.0398 -34.0384 -34.0384 -34.0384 -34.0384 -34.0382 -34.0382 -34.0382 -34.0382 -34.0378 -34.0378 -34.0009 -34.0009 -34.0008 -34.0008 -34.0005 -34.0005 -34.0002 -34.0002 -33.9996 -33.9996 -33.9982 -33.9982 -33.9042 -33.9042 -33.9037 -33.9037 -33.9032 -33.9032 -33.9029 -33.9029 -33.8659 -33.8659 -33.8648 -33.8648 -33.7631 -33.7631 -33.7629 -33.7629 -33.7624 -33.7624 -33.7621 -33.7621 -33.7612 -33.7612 -33.7607 -33.7607 -33.7410 -33.7410 -33.7400 -33.7400 -33.7397 -33.7397 -33.7393 -33.7393 -33.7372 -33.7372 -33.7365 -33.7365 -33.7227 -33.7227 -33.7220 -33.7220 -33.7213 -33.7213 -33.7189 -33.7189 -33.7188 -33.7188 -33.7181 -33.7181 -33.6976 -33.6976 -33.6976 -33.6976 -33.6971 -33.6971 -33.6968 -33.6968 -33.6960 -33.6960 -33.6950 -33.6950 -33.6299 -33.6299 -33.6296 -33.6296 -33.6292 -33.6292 -33.6291 -33.6291 -33.5918 -33.5918 -33.5916 -33.5916 -33.5915 -33.5915 -33.5914 -33.5914 -33.5912 -33.5912 -33.5907 -33.5907 -33.5534 -33.5534 -33.5531 -33.5531 0.6389 0.6389 2.2378 2.2378 3.3881 3.3881 3.4100 3.4100 3.4949 3.4949 3.5233 3.5233 3.5920 3.5920 3.9530 3.9530 4.0541 4.0541 4.1682 4.1682 4.2408 4.2408 4.3148 4.3148 4.3257 4.3257 4.3393 4.3393 4.3621 4.3621 4.3784 4.3784 4.4657 4.4657 4.5008 4.5008 4.6106 4.6106 4.6369 4.6369 4.7231 4.7231 4.9295 4.9295 5.0014 5.0014 5.1434 5.1434 5.1693 5.1693 5.2714 5.2714 5.2855 5.2855 5.3274 5.3274 5.4054 5.4054 5.4282 5.4282 5.5208 5.5208 5.5822 5.5822 5.6203 5.6203 5.6506 5.6506 5.6970 5.6970 5.8448 5.8448 5.8826 5.8826 6.2097 6.2097 6.2949 6.2949 6.7241 6.7241 6.7469 6.7469 6.8820 6.8820 6.8998 6.8998 7.2282 7.2282 7.3644 7.3644 7.4512 7.4512 7.6211 7.6211 7.7360 7.7360 7.8817 7.8817 8.7857 8.7857 8.9830 8.9830 9.4505 9.4505 9.9774 9.9774 10.4706 10.4706 10.7584 10.7584 10.9642 10.9642 11.3479 11.3479 12.3354 12.3354 12.5506 12.5506 12.8030 12.8030 12.8394 12.8394 12.8769 12.8769 12.9234 12.9234 12.9359 12.9359 13.0877 13.0877 13.1895 13.1895 13.2085 13.2085 13.2770 13.2770 13.2851 13.2851 13.5470 13.5470 13.5905 13.5905 13.7291 13.7291 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3168 ( 23324 PWs) bands (ev): -67.0957 -67.0957 -67.0956 -67.0956 -67.0956 -67.0956 -67.0956 -67.0956 -67.0956 -67.0956 -67.0956 -67.0956 -67.0576 -67.0576 -67.0576 -67.0576 -67.0575 -67.0575 -67.0575 -67.0575 -67.0575 -67.0575 -67.0575 -67.0575 -66.9577 -66.9577 -66.9576 -66.9576 -66.9576 -66.9576 -66.9576 -66.9576 -66.9192 -66.9192 -66.9192 -66.9192 -34.0395 -34.0395 -34.0387 -34.0387 -34.0382 -34.0382 -34.0382 -34.0382 -34.0382 -34.0382 -34.0379 -34.0379 -34.0007 -34.0007 -34.0007 -34.0007 -34.0006 -34.0006 -34.0003 -34.0003 -33.9992 -33.9992 -33.9986 -33.9986 -33.9041 -33.9041 -33.9038 -33.9038 -33.9032 -33.9032 -33.9030 -33.9030 -33.8656 -33.8656 -33.8650 -33.8650 -33.7628 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5.2948 5.4013 5.4013 5.4262 5.4262 5.4325 5.4325 5.4652 5.4652 5.5390 5.5390 5.5646 5.5646 5.6557 5.6557 5.6895 5.6895 5.7486 5.7486 5.8417 5.8417 6.0968 6.0968 6.1178 6.1178 6.1345 6.1345 6.4755 6.4755 6.5036 6.5036 6.5073 6.5073 6.5753 6.5753 6.9831 6.9831 7.0834 7.0834 7.6932 7.6932 8.3363 8.3363 8.4309 8.4309 8.4344 8.4344 8.5261 8.5261 9.5940 9.5940 9.8233 9.8233 10.1363 10.1363 10.5834 10.5834 10.6538 10.6538 11.1137 11.1137 11.1355 11.1355 11.3947 11.3947 11.4478 11.4478 11.5333 11.5333 11.5341 11.5341 11.6723 11.6723 12.0691 12.0691 12.3207 12.3207 12.7417 12.7417 12.7657 12.7657 12.9025 12.9025 12.9330 12.9330 13.1428 13.1428 13.3873 13.3873 14.1177 14.1177 14.2704 14.2714 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 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9.9209 10.1661 10.1679 10.2928 10.2945 10.6892 10.6897 10.8414 10.8647 10.9585 10.9855 11.1017 11.1045 11.6872 11.7190 11.7621 11.7648 11.9788 11.9849 12.1953 12.2373 12.2456 12.2460 12.6143 12.6422 12.6567 12.7148 13.2379 13.2534 13.3004 13.3023 13.6305 13.6516 13.7485 13.7565 13.8582 13.8716 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6261 0.4307 0.1114 0.0811 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 8.4780 ev ! total energy = -2672.93724818 Ry Harris-Foulkes estimate = -2672.93724818 Ry estimated scf accuracy < 6.8E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -1785.13934501 Ry hartree contribution = 932.16035726 Ry xc contribution = -459.27021922 Ry ewald contribution = -1360.68693449 Ry smearing contrib. (-TS) = -0.00110671 Ry convergence has been achieved in 10 iterations Writing output data file Mg3Pt.save init_run : 11.85s CPU 8.54s WALL ( 1 calls) electrons : 411.48s CPU 317.63s WALL ( 1 calls) Called by init_run: wfcinit : 9.27s CPU 6.78s WALL ( 1 calls) potinit : 0.39s CPU 0.27s WALL ( 1 calls) Called by electrons: c_bands : 320.12s CPU 268.64s WALL ( 11 calls) sum_band : 83.02s CPU 43.78s WALL ( 11 calls) v_of_rho : 0.52s CPU 0.27s WALL ( 11 calls) v_h : 0.03s CPU 0.02s WALL ( 11 calls) v_xc : 0.49s CPU 0.25s WALL ( 11 calls) newd : 7.80s CPU 4.96s WALL ( 11 calls) mix_rho : 0.38s CPU 0.19s WALL ( 11 calls) Called by c_bands: init_us_2 : 1.06s CPU 0.56s WALL ( 184 calls) cegterg : 308.37s CPU 262.38s WALL ( 88 calls) Called by sum_band: sum_band:bec : 3.46s CPU 1.75s WALL ( 88 calls) addusdens : 5.95s CPU 4.09s WALL ( 11 calls) Called by *egterg: h_psi : 178.49s CPU 132.20s WALL ( 395 calls) s_psi : 15.75s CPU 15.70s WALL ( 395 calls) g_psi : 0.42s CPU 0.46s WALL ( 299 calls) cdiaghg : 69.00s CPU 70.07s WALL ( 379 calls) cegterg:over : 18.11s CPU 18.06s WALL ( 299 calls) cegterg:upda : 13.70s CPU 14.05s WALL ( 299 calls) cegterg:last : 7.07s CPU 7.11s WALL ( 88 calls) cdiaghg:chol : 4.70s CPU 4.86s WALL ( 379 calls) cdiaghg:inve : 3.67s CPU 3.71s WALL ( 379 calls) cdiaghg:para : 7.27s CPU 7.42s WALL ( 758 calls) Called by h_psi: h_psi:vloc : 147.64s CPU 101.57s WALL ( 395 calls) h_psi:vnl : 29.54s CPU 29.63s WALL ( 395 calls) add_vuspsi : 14.62s CPU 14.72s WALL ( 395 calls) General routines calbec : 31.00s CPU 23.07s WALL ( 483 calls) fft : 1.16s CPU 0.64s WALL ( 335 calls) ffts : 0.36s CPU 0.18s WALL ( 88 calls) fftw : 185.58s CPU 117.87s WALL ( 314708 calls) interpolate : 0.64s CPU 0.33s WALL ( 88 calls) Parallel routines fft_scatter : 45.86s CPU 35.58s WALL ( 315131 calls) PWSCF : 7m12.06s CPU 5m59.18s WALL This run was terminated on: 1:27:18 4Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=