Program PWSCF v.5.4.0 starts on 15Mar2017 at 15:47:46 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 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 74 34 9 4494 1403 199 Max 75 35 10 4501 1422 204 Sum 5377 2491 673 323779 101635 14469 bravais-lattice index = 14 lattice parameter (alat) = 13.4250 a.u. unit-cell volume = 2127.9614 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 3 number of electrons = 102.00 number of Kohn-Sham states= 122 kinetic-energy cutoff = 50.0000 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)= 13.424991 celldm(2)= 1.000000 celldm(3)= 1.015526 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 1.015526 ) 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 0.984711 ) PseudoPot. # 1 for Zr read from file: /users/gautes/Pseudo/Zr.rel-pbe-n-nc.UPF MD5 check sum: 453101d5cee66cf3691e2371f73c5d7d Pseudo is Norm-conserving + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1225 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 PseudoPot. # 2 for Al read from file: /users/gautes/Pseudo/Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d344aa71f13a435d235890da883ec65e Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1135 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Pt read from file: /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 Zr 4.00 91.22400 Zr( 1.00) Al 3.00 26.98150 Al( 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 [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 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 7) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( -0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.5077630 ) isym = 8 inv. 180 deg rotation - cart. axis [0,1,0] 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 ) ( 0.5077630 ) isym = 9 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( -1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( -0.5000000 ) cart. s( 9) = ( -0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.5077630 ) isym = 10 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( -0.5000000 ) cart. s(10) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.5077630 ) isym = 11 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(11) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 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 ) ( 0.5077630 ) isym = 12 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(12) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 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 ) ( 0.5077630 ) double point group D_3h (-62m) there are 9 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3C2' s_h 2S3 -2S3 3s_v -3C2' -s_h' -3s_v G_7 2.00 -2.00 1.00 -1.00 0.00 0.00 1.73 -1.73 0.00 G_8 2.00 -2.00 1.00 -1.00 0.00 0.00 -1.73 1.73 0.00 G_9 2.00 -2.00 -2.00 2.00 0.00 0.00 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 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2'-3C2' 2 5 -6 -2 6 -5 180 deg rotation - cart. axis [1,0,0] 2S3 9 10 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -9 -10 inv. 60 deg rotation - cryst. axis [0,0,1] E 3s_v-3s_v 7 -7 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 8 -8 -12 -11 11 12 inv. 180 deg rotation - cart. axis [0,1,0] 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 0.3282371), wk = 0.0416667 k( 3) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.1250000 k( 4) = ( 0.0000000 0.2886751 0.3282371), wk = 0.2500000 k( 5) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 -0.5773503 0.3282371), wk = 0.1250000 k( 7) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.1250000 k( 8) = ( 0.2500000 0.4330127 0.3282371), 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: 323779 G-vectors FFT dimensions: ( 90, 90, 96) Smooth grid: 101635 G-vectors FFT dimensions: ( 64, 64, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.69 Mb ( 368, 122) NL pseudopotentials 1.42 Mb ( 184, 504) Each V/rho on FFT grid 0.25 Mb ( 16200) Each G-vector array 0.03 Mb ( 4499) G-vector shells 0.02 Mb ( 2150) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.74 Mb ( 368, 488) Each subspace H/S matrix 0.10 Mb ( 81, 81) Each matrix 1.88 Mb ( 504, 2, 122) Arrays for rho mixing 1.98 Mb ( 16200, 8) Initial potential from superposition of free atoms starting charge 101.97239, renormalised to 102.00000 Starting wfc are 264 randomized atomic wfcs total cpu time spent up to now is 7.4 secs per-process dynamical memory: 9.4 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 13.2 secs total energy = -480.71315395 Ry Harris-Foulkes estimate = -481.62390656 Ry estimated scf accuracy < 1.29974940 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.27E-03, avg # of iterations = 4.2 total cpu time spent up to now is 22.2 secs total energy = -480.71499466 Ry Harris-Foulkes estimate = -482.28341442 Ry estimated scf accuracy < 3.89915731 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.27E-03, avg # of iterations = 3.1 total cpu time spent up to now is 28.9 secs total energy = -481.32896394 Ry Harris-Foulkes estimate = -481.34264058 Ry estimated scf accuracy < 0.02660187 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.61E-05, avg # of iterations = 6.2 total cpu time spent up to now is 39.7 secs total energy = -481.38141127 Ry Harris-Foulkes estimate = -481.41267708 Ry estimated scf accuracy < 0.11806722 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.61E-05, avg # of iterations = 4.6 total cpu time spent up to now is 46.8 secs total energy = -481.38528911 Ry Harris-Foulkes estimate = -481.39362066 Ry estimated scf accuracy < 0.03529110 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.61E-05, avg # of iterations = 2.1 total cpu time spent up to now is 51.9 secs total energy = -481.38349134 Ry Harris-Foulkes estimate = -481.38804315 Ry estimated scf accuracy < 0.01116061 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-05, avg # of iterations = 6.1 total cpu time spent up to now is 59.8 secs total energy = -481.38628493 Ry Harris-Foulkes estimate = -481.38737698 Ry estimated scf accuracy < 0.00219340 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.15E-06, avg # of iterations = 6.6 total cpu time spent up to now is 68.5 secs total energy = -481.38690072 Ry Harris-Foulkes estimate = -481.38732029 Ry estimated scf accuracy < 0.00088799 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.71E-07, avg # of iterations = 3.0 total cpu time spent up to now is 74.2 secs total energy = -481.38708845 Ry Harris-Foulkes estimate = -481.38709118 Ry estimated scf accuracy < 0.00001167 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-08, avg # of iterations = 5.8 total cpu time spent up to now is 83.9 secs total energy = -481.38711894 Ry Harris-Foulkes estimate = -481.38712090 Ry estimated scf accuracy < 0.00001055 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-08, avg # of iterations = 1.0 total cpu time spent up to now is 88.6 secs total energy = -481.38711721 Ry Harris-Foulkes estimate = -481.38711934 Ry estimated scf accuracy < 0.00000460 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.51E-09, avg # of iterations = 3.1 total cpu time spent up to now is 95.1 secs total energy = -481.38711857 Ry Harris-Foulkes estimate = -481.38711887 Ry estimated scf accuracy < 0.00000131 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.29E-09, avg # of iterations = 2.1 total cpu time spent up to now is 100.6 secs total energy = -481.38711865 Ry Harris-Foulkes estimate = -481.38711874 Ry estimated scf accuracy < 0.00000036 Ry iteration # 14 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.50E-10, avg # of iterations = 3.4 total cpu time spent up to now is 106.2 secs total energy = -481.38711868 Ry Harris-Foulkes estimate = -481.38711870 Ry estimated scf accuracy < 0.00000007 Ry iteration # 15 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.97E-11, avg # of iterations = 4.9 total cpu time spent up to now is 113.8 secs total energy = -481.38711870 Ry Harris-Foulkes estimate = -481.38711871 Ry estimated scf accuracy < 0.00000001 Ry iteration # 16 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-11, avg # of iterations = 3.6 total cpu time spent up to now is 120.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 12715 PWs) bands (ev): 1.8373 1.8373 4.4913 4.4913 4.8041 4.8041 4.8189 4.8189 4.9342 4.9342 4.9476 4.9476 5.1235 5.1235 5.3326 5.3326 6.1036 6.1036 6.1060 6.1060 6.2951 6.2951 6.2991 6.2991 6.3788 6.3788 6.3803 6.3803 6.5149 6.5149 6.5842 6.5842 6.6305 6.6305 6.6320 6.6320 6.8141 6.8141 7.0827 7.0827 7.1573 7.1573 7.1676 7.1676 7.2235 7.2235 7.2529 7.2529 7.3180 7.3180 7.3897 7.3897 7.4143 7.4143 7.5782 7.5782 7.5845 7.5845 7.6934 7.6934 7.9243 7.9243 7.9698 7.9698 8.1504 8.1504 8.3143 8.3143 8.6219 8.6219 8.7255 8.7255 8.7796 8.7796 8.8930 8.8930 8.9074 8.9074 9.0148 9.0148 9.0782 9.0782 9.1277 9.1277 9.1851 9.1851 9.2496 9.2496 10.2811 10.2811 10.4430 10.4430 10.9111 10.9111 11.2046 11.2046 11.2169 11.2169 11.2512 11.2512 11.2874 11.2874 11.9327 11.9327 12.1788 12.1788 12.3530 12.3530 12.3667 12.3667 12.5001 12.5001 12.7837 12.7837 12.8360 12.8360 12.8984 12.8984 12.9801 12.9801 13.0832 13.0833 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 0.9998 0.9998 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 0.3282 ( 12637 PWs) bands (ev): 2.2260 2.2260 3.3080 3.3080 4.9352 4.9352 4.9393 4.9475 5.0634 5.0759 5.0932 5.0932 5.2248 5.2248 5.9040 5.9993 6.1516 6.1516 6.1791 6.1872 6.1872 6.2180 6.2180 6.2828 6.2828 6.2888 6.3676 6.3676 6.4406 6.5532 6.5600 6.6066 6.6066 6.6884 6.7337 6.7337 6.8121 6.8121 6.8862 6.8862 7.0476 7.0926 7.1228 7.1228 7.1556 7.1651 7.1651 7.1925 7.3543 7.3582 7.3582 7.4166 7.4166 7.4506 7.4921 7.4921 7.6593 7.7446 7.7446 7.7607 7.8171 7.8917 7.8917 7.9615 7.9648 8.0353 8.0621 8.0621 8.1643 8.1643 8.4148 8.4148 8.8504 8.8945 8.9852 9.0233 9.0233 9.0237 9.2035 9.2035 9.2148 9.2148 9.2663 9.3870 9.4223 9.4223 9.9047 9.9047 10.2087 10.2289 10.6632 10.6632 10.9693 10.9693 11.0483 11.0483 11.0913 11.2253 11.2559 11.2559 11.4828 11.5742 11.5950 11.5950 12.2150 12.2150 12.3164 12.3327 12.3851 12.3851 12.4012 12.4525 12.4525 12.5672 12.5735 12.5735 12.8220 12.8358 12.8361 12.8647 12.8704 12.9386 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 0.0030 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 0.2887-0.0000 ( 12720 PWs) bands (ev): 2.0708 2.0708 4.1755 4.1880 4.5621 4.5696 4.8018 4.8389 4.8997 4.9122 4.9428 4.9600 5.4187 5.4321 5.4629 5.4864 5.8935 5.9443 6.0876 6.0943 6.1397 6.1541 6.2303 6.2394 6.2980 6.3278 6.3861 6.4127 6.4401 6.4841 6.5279 6.5461 6.6310 6.6341 6.6758 6.7251 6.8229 6.8617 6.8923 6.9217 7.1025 7.1278 7.1739 7.2194 7.2689 7.3057 7.3446 7.3560 7.3676 7.3970 7.4099 7.4438 7.4670 7.4942 7.5577 7.6085 7.6337 7.7130 7.7840 7.7844 7.8754 7.8787 7.9409 7.9922 8.0862 8.1675 8.2194 8.2484 8.3736 8.4530 8.4768 8.5253 8.5849 8.5861 8.8010 8.8613 8.9765 9.0272 9.0476 9.1020 9.2959 9.3532 9.4693 9.5955 9.6447 9.7116 9.8985 9.9874 10.0339 10.1000 10.2117 10.2951 10.5566 10.5704 10.7472 10.7485 10.9595 10.9697 11.1180 11.1725 11.2720 11.3527 11.9651 11.9687 12.0619 12.1061 12.1091 12.1845 12.2330 12.2874 12.3503 12.4224 12.6561 12.6884 12.7922 12.9282 12.9313 12.9379 13.0483 13.0645 13.1371 13.1387 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 0.9999 0.9769 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 0.2887 0.3282 ( 12700 PWs) bands (ev): 2.4483 2.4490 3.4880 3.4904 4.4020 4.4318 4.7456 4.7796 4.9112 4.9320 4.9986 5.0205 5.5951 5.6842 5.8643 5.9492 5.9633 6.0137 6.0893 6.1255 6.2007 6.2273 6.2542 6.2911 6.3305 6.3390 6.3625 6.4190 6.4665 6.5119 6.5616 6.5808 6.6677 6.6951 6.7155 6.7797 6.8096 6.9065 6.9169 6.9903 7.0011 7.0269 7.0653 7.0925 7.1187 7.2010 7.2559 7.2815 7.3107 7.3536 7.4010 7.4471 7.5001 7.5388 7.5804 7.6387 7.6512 7.7235 7.7669 7.7857 7.7984 7.8593 7.9047 7.9127 7.9346 7.9690 8.0380 8.0822 8.2025 8.2582 8.2968 8.3557 8.3698 8.6357 8.6880 8.7234 8.8076 8.9301 8.9872 9.0497 9.5521 9.6062 9.7524 9.8285 9.9139 9.9887 10.0799 10.1522 10.3279 10.3949 10.4542 10.5299 10.6205 10.6591 10.7954 10.8180 10.9022 10.9782 11.0539 11.1482 11.2825 11.3440 11.4953 11.5143 11.9763 12.0500 12.1552 12.2500 12.3292 12.3356 12.4309 12.4523 12.4584 12.5190 12.6336 12.6816 12.7582 12.8006 12.8828 12.9556 12.9982 13.0642 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 0.9999 0.9877 0.0012 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 0.0000 k = 0.0000-0.5774 0.0000 ( 12706 PWs) bands (ev): 2.4316 2.4316 3.6340 3.6340 4.6980 4.6980 4.7543 4.7543 4.7895 4.7895 4.9438 4.9438 5.4922 5.4922 5.5997 5.5997 5.9365 5.9365 6.0422 6.0422 6.0743 6.0743 6.1273 6.1273 6.2720 6.2720 6.3954 6.3954 6.4699 6.4699 6.5396 6.5396 6.6716 6.6716 6.7808 6.7808 6.8994 6.8994 6.9665 6.9665 6.9888 6.9888 7.1255 7.1255 7.3102 7.3102 7.3808 7.3808 7.3922 7.3922 7.5016 7.5016 7.5854 7.5854 7.6103 7.6103 7.7292 7.7292 7.8123 7.8123 7.8319 7.8319 7.9325 7.9325 8.0043 8.0043 8.0538 8.0538 8.3534 8.3534 8.3690 8.3690 8.5882 8.5882 8.9748 8.9748 9.0389 9.0389 9.1417 9.1417 9.6013 9.6013 9.7116 9.7116 9.7956 9.7956 9.9682 9.9682 10.2146 10.2146 10.3074 10.3074 10.3879 10.3879 10.5763 10.5763 10.8632 10.8632 11.1168 11.1168 11.4307 11.4307 11.8430 11.8430 11.8530 11.8530 11.9502 11.9502 12.0740 12.0740 12.3611 12.3611 12.4215 12.4215 12.5972 12.5972 12.7131 12.7131 12.8238 12.8238 13.0896 13.0896 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 0.1201 0.1201 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 = 0.0000-0.5774 0.3282 ( 12720 PWs) bands (ev): 2.7931 2.7955 3.7676 3.7754 3.8908 3.9012 4.4456 4.4707 4.8450 4.8876 4.9014 4.9679 5.6068 5.6933 5.7611 5.8879 6.0305 6.0361 6.0891 6.1456 6.1576 6.2090 6.2404 6.3134 6.3521 6.4123 6.4512 6.4513 6.5048 6.5825 6.5869 6.6199 6.6208 6.6681 6.7557 6.7982 6.8512 6.9367 6.9487 6.9665 6.9965 7.0721 7.1249 7.1826 7.1842 7.1859 7.2814 7.2949 7.3680 7.3817 7.4008 7.4396 7.4533 7.5431 7.6038 7.6296 7.6620 7.7333 7.7719 7.8006 7.8157 7.8578 7.9046 7.9397 7.9470 7.9847 8.0161 8.0600 8.0620 8.1865 8.2134 8.2820 8.3353 8.5223 8.6233 8.9328 8.9553 9.0163 9.0519 9.0981 9.1237 9.3346 9.5407 9.6729 9.9205 10.0204 10.0897 10.1584 10.3894 10.4685 10.5074 10.5397 10.5699 10.6919 10.8106 10.8232 10.9813 11.0483 11.0734 11.1958 11.3208 11.3916 11.4749 11.5807 11.8949 11.9789 12.0136 12.1181 12.2027 12.2379 12.2651 12.3615 12.3931 12.3982 12.6556 12.6777 12.7249 12.8211 12.9236 12.9742 13.1248 13.1589 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 0.9977 0.7070 0.0053 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 12711 PWs) bands (ev): 2.4069 2.4069 3.8643 3.8643 4.3796 4.3796 4.6822 4.6822 4.8031 4.8031 4.9066 4.9066 5.6207 5.6207 5.7474 5.7474 5.8374 5.8374 6.0348 6.0348 6.0639 6.0639 6.1236 6.1236 6.2846 6.2846 6.3880 6.3880 6.4919 6.4919 6.5203 6.5203 6.5931 6.5931 6.8003 6.8003 6.9270 6.9270 7.0216 7.0216 7.0662 7.0662 7.1539 7.1539 7.2352 7.2352 7.3982 7.3982 7.4621 7.4621 7.4895 7.4895 7.6151 7.6151 7.6426 7.6426 7.6975 7.6975 7.7793 7.7793 7.8182 7.8182 7.9931 7.9931 8.0756 8.0756 8.1283 8.1283 8.2794 8.2794 8.4956 8.4956 8.5834 8.5834 8.8503 8.8503 9.0140 9.0140 9.0640 9.0640 9.4107 9.4107 9.4900 9.4900 9.7292 9.7292 9.9997 9.9997 10.2087 10.2087 10.3726 10.3726 10.5615 10.5615 10.6800 10.6800 10.9057 10.9057 11.1127 11.1127 11.3341 11.3341 11.8165 11.8165 11.8798 11.8798 11.9513 11.9513 12.1847 12.1847 12.3859 12.3859 12.4100 12.4100 12.5486 12.5486 12.6652 12.6652 12.7047 12.7047 12.8879 12.8879 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 0.9940 0.9940 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.3282 ( 12687 PWs) bands (ev): 2.7701 2.7714 3.7511 3.7563 4.1026 4.1112 4.5266 4.5435 4.5873 4.5931 4.7718 4.8226 5.8284 5.8387 5.8718 5.8974 5.9712 5.9861 6.0283 6.1094 6.1791 6.2057 6.2590 6.3028 6.3442 6.3692 6.4162 6.4431 6.4922 6.5066 6.5848 6.5971 6.6102 6.6191 6.7684 6.7708 6.9052 6.9399 6.9743 6.9764 7.0093 7.1077 7.1309 7.1828 7.2230 7.2395 7.2806 7.3147 7.3263 7.3978 7.4385 7.5085 7.5251 7.6045 7.6172 7.6546 7.6979 7.7098 7.7799 7.8033 7.8181 7.8776 7.9033 7.9492 7.9522 7.9642 8.0927 8.1108 8.1771 8.2122 8.2854 8.2951 8.3857 8.5533 8.6610 8.7315 8.7914 8.8185 8.9194 8.9797 9.1756 9.2071 9.4866 9.5274 10.0072 10.1289 10.2350 10.3001 10.3532 10.3689 10.5157 10.5749 10.6740 10.6952 10.7533 10.8067 10.9332 11.0501 11.0635 11.0705 11.2314 11.2751 11.3690 11.4570 11.9186 11.9481 12.1402 12.1582 12.3030 12.3165 12.3499 12.3897 12.5218 12.5590 12.5797 12.6728 12.7364 12.7737 12.7968 12.8764 13.3054 13.3186 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 0.9999 0.9271 0.0194 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 11.4036 ev ! total energy = -481.38711870 Ry Harris-Foulkes estimate = -481.38711871 Ry estimated scf accuracy < 6.4E-10 Ry The total energy is the sum of the following terms: one-electron contribution = 34.06531201 Ry hartree contribution = 70.65198400 Ry xc contribution = -197.20159330 Ry ewald contribution = -388.90256049 Ry smearing contrib. (-TS) = -0.00026091 Ry convergence has been achieved in 16 iterations Writing output data file ZrAlPt.save init_run : 7.35s CPU 4.57s WALL ( 1 calls) electrons : 168.10s CPU 112.78s WALL ( 1 calls) Called by init_run: wfcinit : 5.35s CPU 3.32s WALL ( 1 calls) potinit : 0.20s CPU 0.17s WALL ( 1 calls) Called by electrons: c_bands : 124.93s CPU 89.36s WALL ( 16 calls) sum_band : 28.70s CPU 15.62s WALL ( 16 calls) v_of_rho : 0.79s CPU 0.40s WALL ( 17 calls) v_h : 0.05s CPU 0.02s WALL ( 17 calls) v_xc : 0.74s CPU 0.37s WALL ( 17 calls) newd : 13.03s CPU 6.94s WALL ( 17 calls) mix_rho : 0.78s CPU 0.41s WALL ( 16 calls) Called by c_bands: init_us_2 : 0.40s CPU 0.23s WALL ( 264 calls) cegterg : 118.38s CPU 85.91s WALL ( 128 calls) Called by sum_band: sum_band:bec : 6.20s CPU 3.13s WALL ( 128 calls) addusdens : 4.44s CPU 2.89s WALL ( 16 calls) Called by *egterg: h_psi : 78.29s CPU 51.03s WALL ( 632 calls) s_psi : 10.41s CPU 7.27s WALL ( 632 calls) g_psi : 0.13s CPU 0.07s WALL ( 496 calls) cdiaghg : 21.71s CPU 20.14s WALL ( 624 calls) cegterg:over : 3.94s CPU 3.83s WALL ( 496 calls) cegterg:upda : 3.54s CPU 2.81s WALL ( 496 calls) cegterg:last : 1.14s CPU 1.15s WALL ( 145 calls) cdiaghg:chol : 0.97s CPU 0.96s WALL ( 624 calls) cdiaghg:inve : 0.62s CPU 0.65s WALL ( 624 calls) cdiaghg:para : 1.54s CPU 1.50s WALL ( 1248 calls) Called by h_psi: h_psi:vloc : 55.75s CPU 36.19s WALL ( 632 calls) h_psi:vnl : 22.38s CPU 14.75s WALL ( 632 calls) add_vuspsi : 12.47s CPU 8.19s WALL ( 632 calls) General routines calbec : 14.53s CPU 8.92s WALL ( 760 calls) fft : 2.01s CPU 1.04s WALL ( 511 calls) ffts : 0.21s CPU 0.11s WALL ( 132 calls) fftw : 62.46s CPU 39.29s WALL ( 226964 calls) interpolate : 0.52s CPU 0.27s WALL ( 132 calls) Parallel routines fft_scatter : 48.97s CPU 31.30s WALL ( 227607 calls) PWSCF : 3m 0.21s CPU 2m 3.49s WALL This run was terminated on: 15:49:50 15Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=