Program PWSCF v.5.1.1 starts on 4Nov2015 at 5:51:33 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 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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 Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 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: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 134 62 17 4159 1302 197 Max 136 63 18 4163 1316 200 Sum 6469 3001 847 199703 62779 9527 bravais-lattice index = 14 lattice parameter (alat) = 14.7252 a.u. unit-cell volume = 1312.3626 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 3 number of electrons = 44.00 number of Kohn-Sham states= 52 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 433.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 14.725217 celldm(2)= 1.000000 celldm(3)= 0.474611 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 0.474611 ) 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 2.106987 ) PseudoPot. # 1 for Zr read from file: /home/autes/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 Sb read from file: /home/autes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 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: /home/autes/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) Sb 5.00 121.76000 Sb( 1.00) Pt 10.00 195.08400 Pt( 1.00) 12 Sym. Ops. (no inversion) found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 7) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 7) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 8) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 8) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( -1 -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. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 -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 [1,-1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( -0.5000000 0.8660254 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(12) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(12) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_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: E 1 3C2'-3C2' 2 5 -6 -2 6 -5 2C3 3 4 3s_v-3s_v 7 -7 3s_v-3s_v 8 -8 -12 -11 11 12 2S3 9 10 -E -1 -2C3 -3 -4 -2S3 -9 -10 Cartesian axes number of k points= 16 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0089286 k( 2) = ( 0.0000000 0.0000000 0.3009982), wk = 0.0178571 k( 3) = ( 0.0000000 0.0000000 0.6019964), wk = 0.0178571 k( 4) = ( 0.0000000 0.0000000 0.9029945), wk = 0.0178571 k( 5) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0535714 k( 6) = ( 0.0000000 0.2886751 0.3009982), wk = 0.1071429 k( 7) = ( 0.0000000 0.2886751 0.6019964), wk = 0.1071429 k( 8) = ( 0.0000000 0.2886751 0.9029945), wk = 0.1071429 k( 9) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0267857 k( 10) = ( 0.0000000 -0.5773503 0.3009982), wk = 0.0535714 k( 11) = ( 0.0000000 -0.5773503 0.6019964), wk = 0.0535714 k( 12) = ( 0.0000000 -0.5773503 0.9029945), wk = 0.0535714 k( 13) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0535714 k( 14) = ( 0.2500000 0.4330127 0.3009982), wk = 0.1071429 k( 15) = ( 0.2500000 0.4330127 0.6019964), wk = 0.1071429 k( 16) = ( 0.2500000 0.4330127 0.9029945), wk = 0.1071429 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0089286 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0178571 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0178571 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0178571 k( 5) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0535714 k( 6) = ( 0.0000000 0.2500000 0.1428571), wk = 0.1071429 k( 7) = ( 0.0000000 0.2500000 0.2857143), wk = 0.1071429 k( 8) = ( 0.0000000 0.2500000 0.4285714), wk = 0.1071429 k( 9) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0267857 k( 10) = ( 0.0000000 -0.5000000 0.1428571), wk = 0.0535714 k( 11) = ( 0.0000000 -0.5000000 0.2857143), wk = 0.0535714 k( 12) = ( 0.0000000 -0.5000000 0.4285714), wk = 0.0535714 k( 13) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0535714 k( 14) = ( 0.2500000 0.2500000 0.1428571), wk = 0.1071429 k( 15) = ( 0.2500000 0.2500000 0.2857143), wk = 0.1071429 k( 16) = ( 0.2500000 0.2500000 0.4285714), wk = 0.1071429 Dense grid: 199703 G-vectors FFT dimensions: ( 100, 100, 48) Smooth grid: 62779 G-vectors FFT dimensions: ( 72, 72, 32) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.27 Mb ( 340, 52) NL pseudopotentials 0.51 Mb ( 170, 198) Each V/rho on FFT grid 0.15 Mb ( 10000) Each G-vector array 0.03 Mb ( 4160) G-vector shells 0.01 Mb ( 1939) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.08 Mb ( 340, 208) Each subspace H/S matrix 0.66 Mb ( 208, 208) Each matrix 0.31 Mb ( 198, 2, 52) Arrays for rho mixing 1.22 Mb ( 10000, 8) Initial potential from superposition of free atoms starting charge 43.98567, renormalised to 44.00000 Starting wfc are 142 randomized atomic wfcs total cpu time spent up to now is 67.1 secs per-process dynamical memory: 66.6 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 9.36E-04, avg # of iterations = 2.0 total cpu time spent up to now is 83.0 secs total energy = -164.19162569 Ry Harris-Foulkes estimate = -164.37070332 Ry estimated scf accuracy < 0.44736079 Ry iteration # 2 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.02E-03, avg # of iterations = 3.4 total cpu time spent up to now is 90.1 secs total energy = -164.25187459 Ry Harris-Foulkes estimate = -164.28052251 Ry estimated scf accuracy < 0.08985840 Ry iteration # 3 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.04E-04, avg # of iterations = 4.8 total cpu time spent up to now is 99.4 secs total energy = -164.26759536 Ry Harris-Foulkes estimate = -164.28139740 Ry estimated scf accuracy < 0.06052149 Ry iteration # 4 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.38E-04, avg # of iterations = 1.6 total cpu time spent up to now is 104.9 secs total energy = -164.25864887 Ry Harris-Foulkes estimate = -164.27182665 Ry estimated scf accuracy < 0.02370201 Ry iteration # 5 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.39E-05, avg # of iterations = 5.4 total cpu time spent up to now is 115.8 secs total energy = -164.27416445 Ry Harris-Foulkes estimate = -164.28603887 Ry estimated scf accuracy < 0.09710104 Ry iteration # 6 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.39E-05, avg # of iterations = 1.2 total cpu time spent up to now is 121.2 secs total energy = -164.25209437 Ry Harris-Foulkes estimate = -164.27531613 Ry estimated scf accuracy < 0.06066354 Ry iteration # 7 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.39E-05, avg # of iterations = 5.4 total cpu time spent up to now is 132.6 secs total energy = -164.26879917 Ry Harris-Foulkes estimate = -164.27166557 Ry estimated scf accuracy < 0.01651701 Ry iteration # 8 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.75E-05, avg # of iterations = 1.1 total cpu time spent up to now is 137.9 secs total energy = -164.26544638 Ry Harris-Foulkes estimate = -164.26932141 Ry estimated scf accuracy < 0.00852860 Ry iteration # 9 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.94E-05, avg # of iterations = 5.5 total cpu time spent up to now is 147.7 secs total energy = -164.26916883 Ry Harris-Foulkes estimate = -164.27049966 Ry estimated scf accuracy < 0.00786563 Ry iteration # 10 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.79E-05, avg # of iterations = 1.0 total cpu time spent up to now is 153.0 secs total energy = -164.26814206 Ry Harris-Foulkes estimate = -164.26938293 Ry estimated scf accuracy < 0.00470954 Ry iteration # 11 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.07E-05, avg # of iterations = 3.4 total cpu time spent up to now is 159.9 secs total energy = -164.26883854 Ry Harris-Foulkes estimate = -164.26888391 Ry estimated scf accuracy < 0.00010210 Ry iteration # 12 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 2.32E-07, avg # of iterations = 10.1 total cpu time spent up to now is 174.1 secs total energy = -164.26900586 Ry Harris-Foulkes estimate = -164.26911446 Ry estimated scf accuracy < 0.00030162 Ry iteration # 13 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 2.32E-07, avg # of iterations = 5.6 total cpu time spent up to now is 183.0 secs total energy = -164.26904813 Ry Harris-Foulkes estimate = -164.26904912 Ry estimated scf accuracy < 0.00000254 Ry iteration # 14 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.76E-09, avg # of iterations = 9.9 total cpu time spent up to now is 197.9 secs total energy = -164.26904796 Ry Harris-Foulkes estimate = -164.26905889 Ry estimated scf accuracy < 0.00003226 Ry iteration # 15 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.76E-09, avg # of iterations = 5.6 total cpu time spent up to now is 208.9 secs total energy = -164.26905203 Ry Harris-Foulkes estimate = -164.26905217 Ry estimated scf accuracy < 0.00000028 Ry iteration # 16 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.26E-10, avg # of iterations = 6.2 total cpu time spent up to now is 222.6 secs total energy = -164.26905202 Ry Harris-Foulkes estimate = -164.26905242 Ry estimated scf accuracy < 0.00000084 Ry iteration # 17 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.26E-10, avg # of iterations = 5.3 total cpu time spent up to now is 233.7 secs total energy = -164.26905220 Ry Harris-Foulkes estimate = -164.26905234 Ry estimated scf accuracy < 0.00000042 Ry iteration # 18 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.26E-10, avg # of iterations = 3.8 total cpu time spent up to now is 240.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7839 PWs) bands (ev): -1.1726 -1.1726 -0.2899 -0.2899 3.9253 3.9253 4.6468 4.6468 4.7032 4.7032 4.7403 4.7403 5.2183 5.2183 5.6404 5.6404 5.7899 5.7899 6.0228 6.0228 6.3740 6.3740 6.4260 6.4260 7.3815 7.3815 7.5553 7.5553 7.8723 7.8723 8.0803 8.0803 8.8450 8.8450 9.3366 9.3366 9.4840 9.4840 10.1247 10.1247 10.1388 10.1388 10.3639 10.3639 10.4909 10.4910 10.5874 10.5875 11.0413 11.0414 11.0493 11.0504 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 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 0.3010 ( 7870 PWs) bands (ev): -0.9725 -0.9725 -0.2034 -0.2034 4.1859 4.1859 4.7077 4.7077 4.7644 4.8740 4.9667 4.9667 5.1974 5.4708 5.6403 5.6403 5.9123 5.9123 5.9397 6.0121 6.3264 6.3264 6.3833 6.5159 7.4102 7.4102 7.4676 7.4676 7.6964 7.6964 7.8057 7.8267 8.5817 8.5817 9.1289 9.1289 9.2426 9.2594 9.5847 9.6568 9.6782 9.6782 10.1522 10.1522 10.2981 10.2981 10.3091 10.3580 10.9345 10.9359 10.9640 10.9649 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 0.9945 0.9740 0.9740 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 0.6020 ( 7852 PWs) bands (ev): -0.4348 -0.4348 0.0127 0.0127 4.7259 4.7259 4.8978 4.9425 4.9425 4.9727 5.3489 5.3489 5.3884 5.6938 5.6938 5.7111 6.0746 6.0746 6.1053 6.1566 6.1566 6.3303 6.3303 6.3316 6.3380 6.4134 6.5201 6.5201 8.2343 8.2343 8.3966 8.4517 8.4596 8.4596 8.8530 8.8964 8.8964 8.9257 9.1705 9.1705 9.1865 9.2120 9.3778 9.3778 9.9246 9.9246 10.0153 10.0328 10.3777 10.3777 10.8411 10.8417 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 0.0000 0.9030 ( 7852 PWs) bands (ev): 0.1574 0.1574 0.2150 0.2150 4.4631 4.4631 4.8340 4.8340 4.9522 4.9572 5.5201 5.5201 5.5564 5.6250 5.7035 5.7035 5.9164 5.9164 6.0454 6.0454 6.2070 6.2351 6.4318 6.4318 6.7657 6.7657 6.8356 6.9115 8.0243 8.0243 8.1802 8.1914 8.2787 8.2787 8.5916 8.5916 9.0178 9.0261 9.0745 9.0745 9.4789 9.4789 9.5814 9.5939 9.7915 9.7915 9.9195 9.9336 10.0181 10.0181 10.3155 10.3157 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 0.9999 0.0090 0.0090 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 7829 PWs) bands (ev): -1.0583 -1.0583 -0.4092 -0.4092 3.7920 3.7925 4.4438 4.4454 4.7350 4.7436 4.8813 4.8825 5.1975 5.1978 5.6384 5.6443 5.9056 5.9414 6.0240 6.0281 6.2217 6.2654 6.3282 6.4181 7.5728 7.6138 7.8378 7.8697 8.0476 8.0479 8.3260 8.3308 8.8549 8.8659 8.9506 8.9695 9.0741 9.1000 9.9363 9.9384 10.1802 10.1810 10.3196 10.3299 10.5240 10.5801 10.6926 10.7610 10.7723 10.8177 10.8607 10.8860 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 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 0.3010 ( 7825 PWs) bands (ev): -0.8702 -0.8700 -0.3050 -0.3045 4.0405 4.0467 4.5683 4.6453 4.8057 4.9163 4.9358 5.0112 5.2575 5.3646 5.6212 5.7063 5.8948 5.9683 6.0308 6.0522 6.2870 6.3509 6.3708 6.4644 7.4461 7.4733 7.5059 7.5387 7.8143 7.8826 8.0515 8.1036 8.6939 8.7254 8.8696 8.9631 9.1162 9.1599 9.6161 9.6715 9.6866 9.7330 9.8053 9.8394 10.1660 10.2290 10.2913 10.3019 10.6926 10.7445 11.0121 11.0411 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 0.9997 0.9840 0.9530 0.4007 0.0033 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.6020 ( 7840 PWs) bands (ev): -0.3691 -0.3686 -0.0431 -0.0423 4.6639 4.6837 4.7860 4.8428 4.9357 4.9761 5.3174 5.3633 5.5043 5.5187 5.7048 5.8332 5.8591 6.0118 6.0288 6.0963 6.2007 6.2441 6.3066 6.4328 6.4610 6.5528 6.6076 6.6970 8.2520 8.2933 8.4877 8.5358 8.5736 8.7013 8.7394 8.7740 8.8032 8.8326 9.1793 9.2175 9.2818 9.3260 9.4065 9.4320 9.6763 9.7403 9.8687 9.8832 10.4392 10.4713 10.6413 10.7352 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9774 0.2810 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.9030 ( 7840 PWs) bands (ev): 0.1712 0.1720 0.2052 0.2061 4.5444 4.5513 4.8628 4.8838 4.9823 5.0175 5.3607 5.3835 5.4281 5.4545 5.6623 5.7469 5.7947 5.8985 6.1593 6.1648 6.1757 6.2668 6.4212 6.4458 6.6944 6.6972 6.7854 6.8018 8.1181 8.1309 8.3239 8.3436 8.3908 8.4299 8.6209 8.6311 8.8742 8.8890 9.0808 9.1039 9.2837 9.3109 9.3336 9.4059 9.4503 9.5448 9.5920 9.6763 10.4052 10.4272 10.5159 10.5779 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 0.9773 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 7832 PWs) bands (ev): -0.8687 -0.8687 -0.6014 -0.6014 3.6217 3.6217 4.3110 4.3110 4.7579 4.7579 4.9867 4.9867 5.5115 5.5115 5.6902 5.6902 5.7695 5.7695 5.9923 5.9923 6.0200 6.0200 6.4063 6.4063 7.8977 7.8977 7.9538 7.9538 8.3358 8.3358 8.5724 8.5724 8.7316 8.7316 8.8170 8.8170 8.8402 8.8402 9.7479 9.7479 10.2337 10.2337 10.3821 10.3821 10.4188 10.4188 10.7303 10.7303 10.8603 10.8604 10.9858 10.9860 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 0.1835 0.1835 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 0.3010 ( 7806 PWs) bands (ev): -0.7028 -0.7015 -0.4707 -0.4688 3.8647 3.8678 4.4672 4.5616 4.8232 4.9299 4.9556 5.0573 5.4835 5.5707 5.6888 5.7290 5.9088 5.9153 6.0558 6.0590 6.0867 6.1360 6.4001 6.4707 7.4717 7.4790 7.5298 7.5820 8.1373 8.1673 8.2667 8.3326 8.6155 8.6417 8.8470 8.8483 9.0698 9.0769 9.4114 9.4437 9.7069 9.7108 9.8629 9.9124 10.1935 10.1976 10.3496 10.3863 10.6498 10.6976 11.0672 11.1019 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 0.8200 0.7742 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 0.6020 ( 7848 PWs) bands (ev): -0.2658 -0.2633 -0.1367 -0.1335 4.4998 4.5018 4.7726 4.8599 4.9056 5.0801 5.2354 5.2776 5.5591 5.6854 5.7644 5.8130 5.8424 5.9121 6.0081 6.0489 6.2031 6.2059 6.3441 6.3879 6.6000 6.6030 6.6411 6.7784 8.3448 8.3477 8.5101 8.5217 8.5998 8.6283 8.7118 8.7441 8.9427 8.9673 9.0756 9.0800 9.2230 9.2349 9.4822 9.5124 9.5435 9.5584 10.0943 10.1451 10.4634 10.5081 10.9225 11.0328 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 = 0.0000-0.5774 0.9030 ( 7864 PWs) bands (ev): 0.1886 0.1906 0.1919 0.1937 4.6902 4.7087 4.9042 4.9143 4.9783 5.0351 5.1544 5.1732 5.3233 5.3294 5.6450 5.7049 5.8753 5.9002 6.2282 6.2498 6.2645 6.3069 6.3860 6.4060 6.5982 6.6112 6.6492 6.7189 8.1587 8.1715 8.4989 8.5018 8.6046 8.6114 8.6780 8.6810 8.8870 8.9231 8.9421 8.9541 9.0790 9.0924 9.1572 9.1993 9.2794 9.3020 9.5829 9.6887 10.6673 10.6764 10.9903 10.9912 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 0.9455 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 7825 PWs) bands (ev): -0.8757 -0.8757 -0.5922 -0.5922 3.5438 3.5438 4.4300 4.4300 4.8665 4.8665 5.0926 5.0926 5.1645 5.1645 5.6010 5.6010 5.8367 5.8367 6.0062 6.0062 6.0181 6.0181 6.5801 6.5801 7.7690 7.7690 7.9865 7.9865 8.3360 8.3360 8.4868 8.4868 8.7627 8.7627 8.8124 8.8124 8.9148 8.9148 9.8854 9.8854 10.2080 10.2080 10.3139 10.3139 10.5652 10.5652 10.5760 10.5760 10.6460 10.6460 10.7728 10.7729 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 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 0.3010 ( 7824 PWs) bands (ev): -0.7088 -0.7082 -0.4622 -0.4613 3.7993 3.8012 4.5716 4.6143 4.8982 4.9530 5.1062 5.1703 5.2671 5.3721 5.5477 5.7613 5.8343 5.9549 6.0176 6.0800 6.0814 6.1317 6.5741 6.5890 7.5080 7.5191 7.5442 7.5675 8.0061 8.0713 8.2199 8.2674 8.5117 8.5453 8.9740 8.9927 9.2498 9.2700 9.4504 9.4512 9.6933 9.6947 9.7712 9.7810 9.9322 9.9356 10.4511 10.4518 10.8725 10.8776 10.9717 10.9796 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 0.9254 0.9181 0.0388 0.0194 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.6020 ( 7836 PWs) bands (ev): -0.2703 -0.2690 -0.1301 -0.1285 4.4734 4.4744 4.8126 4.8389 4.8929 5.0621 5.2881 5.4394 5.4774 5.6024 5.7229 5.7258 5.8992 5.9388 6.0356 6.1242 6.1634 6.1934 6.3838 6.4841 6.5269 6.6045 6.6628 6.7346 8.2392 8.3314 8.4083 8.5273 8.5799 8.5966 8.8842 8.8878 8.9695 8.9833 9.1781 9.1854 9.2512 9.2578 9.3639 9.3726 9.3855 9.4235 10.1126 10.1237 10.5641 10.6431 10.7812 10.7885 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 = 0.2500 0.4330 0.9030 ( 7835 PWs) bands (ev): 0.1862 0.1871 0.1953 0.1963 4.6906 4.6998 4.9100 4.9257 4.9687 5.0169 5.1866 5.2322 5.2762 5.2991 5.6762 5.7150 5.8451 5.8641 6.2332 6.2361 6.3002 6.3235 6.3866 6.4266 6.5850 6.5896 6.6611 6.7041 8.0791 8.0835 8.5276 8.5292 8.6613 8.6983 8.7825 8.7985 8.8240 8.8480 8.9648 9.0226 9.0535 9.0696 9.1475 9.1531 9.2931 9.2944 9.5501 9.5994 10.7482 10.7811 10.8146 10.8189 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 0.9999 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 9.7276 ev ! total energy = -164.26905226 Ry Harris-Foulkes estimate = -164.26905226 Ry estimated scf accuracy < 3.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 24.06814347 Ry hartree contribution = 19.84032889 Ry xc contribution = -87.45545019 Ry ewald contribution = -120.72169910 Ry smearing contrib. (-TS) = -0.00037532 Ry convergence has been achieved in 18 iterations Writing output data file Zr6Sb2Pt.save init_run : 9.92s CPU 28.21s WALL ( 1 calls) electrons : 170.14s CPU 174.33s WALL ( 1 calls) Called by init_run: wfcinit : 5.56s CPU 6.17s WALL ( 1 calls) potinit : 0.82s CPU 2.97s WALL ( 1 calls) Called by electrons: c_bands : 138.91s CPU 140.05s WALL ( 19 calls) sum_band : 21.14s CPU 21.98s WALL ( 19 calls) v_of_rho : 0.54s CPU 1.63s WALL ( 19 calls) v_h : 0.10s CPU 0.16s WALL ( 19 calls) v_xc : 0.43s CPU 1.06s WALL ( 19 calls) newd : 9.04s CPU 9.50s WALL ( 19 calls) mix_rho : 0.60s CPU 1.63s WALL ( 19 calls) Called by c_bands: init_us_2 : 0.30s CPU 0.43s WALL ( 624 calls) cegterg : 133.11s CPU 133.90s WALL ( 304 calls) Called by sum_band: sum_band:bec : 0.82s CPU 0.92s WALL ( 304 calls) addusdens : 4.61s CPU 4.62s WALL ( 19 calls) Called by *egterg: h_psi : 82.12s CPU 83.30s WALL ( 1651 calls) s_psi : 7.16s CPU 7.27s WALL ( 1651 calls) g_psi : 0.16s CPU 0.17s WALL ( 1331 calls) cdiaghg : 27.01s CPU 26.91s WALL ( 1619 calls) cegterg:over : 9.41s CPU 8.98s WALL ( 1331 calls) cegterg:upda : 2.73s CPU 3.16s WALL ( 1331 calls) cegterg:last : 1.71s CPU 1.87s WALL ( 384 calls) Called by h_psi: h_psi:vloc : 63.69s CPU 64.59s WALL ( 1651 calls) h_psi:vnl : 18.31s CPU 18.49s WALL ( 1651 calls) add_vuspsi : 6.66s CPU 7.22s WALL ( 1651 calls) General routines calbec : 14.95s CPU 14.46s WALL ( 1955 calls) fft : 1.65s CPU 3.76s WALL ( 583 calls) ffts : 0.07s CPU 0.24s WALL ( 152 calls) fftw : 69.74s CPU 69.97s WALL ( 242504 calls) interpolate : 0.46s CPU 0.64s WALL ( 152 calls) Parallel routines fft_scatter : 44.19s CPU 44.27s WALL ( 243239 calls) PWSCF : 3m 6.79s CPU 4m10.07s WALL This run was terminated on: 5:55:39 4Nov2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=