Program PWSCF v.5.4.0 starts on 3Aug2017 at 19:58:58 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 Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 5P 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 227 225 59 12731 12497 1704 Max 228 226 61 12735 12519 1707 Sum 8185 8101 2149 458375 450299 61375 bravais-lattice index = 14 lattice parameter (alat) = 19.1618 a.u. unit-cell volume = 4655.7823 (a.u.)^3 number of atoms/cell = 22 number of atomic types = 3 number of electrons = 186.00 number of Kohn-Sham states= 224 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 324.0000 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)= 19.161822 celldm(2)= 1.000000 celldm(3)= 0.764103 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 0.764103 ) 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 1.308725 ) PseudoPot. # 1 for Mn read from file: /users/gautes/Pseudo/Mn.rel-pbe-oncvpsp.UPF MD5 check sum: d838f0974ec4eb0180564ac5264e0bcc Pseudo is Norm-conserving, Zval = 15.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1464 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 PseudoPot. # 2 for Na read from file: /users/gautes/Pseudo/Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 13bcaa2858b974004ed12db349b14e76 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1121 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. # 3 for Te read from file: /users/gautes/Pseudo/Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d7fe42880ce6991a805b4693d1f2335c Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1245 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 Mn 15.00 54.93800 Mn( 1.00) Na 9.00 22.98980 Na( 1.00) Te 6.00 127.60000 Te( 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 ) ( -0.3820513 ) 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 ) ( -0.3820513 ) 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 ) ( -0.3820513 ) 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 ) f =( 0.0000000 ) ( -1 -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 ) ( -0.3820513 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] 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. 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 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 ) ( -0.3820513 ) isym = 10 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 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 ) ( -0.3820513 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 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 [1,1,0] cryst. s(12) = ( 0 -1 0 ) ( -1 0 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 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= 6 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.4362416), wk = 0.0740741 k( 3) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.2222222 k( 4) = ( 0.0000000 0.3849002 0.4362416), wk = 0.4444444 k( 5) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 0.5773503 0.4362416), wk = 0.1481481 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0740741 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.2222222 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.4444444 k( 5) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 0.3333333 0.3333333), wk = 0.1481481 Dense grid: 458375 G-vectors FFT dimensions: ( 120, 120, 90) Smooth grid: 450299 G-vectors FFT dimensions: ( 120, 120, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 10.74 Mb ( 3142, 224) NL pseudopotentials 12.18 Mb ( 1571, 508) Each V/rho on FFT grid 0.66 Mb ( 43200) Each G-vector array 0.10 Mb ( 12733) G-vector shells 0.04 Mb ( 5579) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 42.96 Mb ( 3142, 896) Each subspace H/S matrix 0.77 Mb ( 224, 224) Each matrix 3.47 Mb ( 508, 2, 224) Arrays for rho mixing 5.27 Mb ( 43200, 8) Initial potential from superposition of free atoms starting charge 185.92171, renormalised to 186.00000 Starting wfc are 224 randomized atomic wfcs total cpu time spent up to now is 12.4 secs per-process dynamical memory: 4.3 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.42E-04, avg # of iterations = 2.5 total cpu time spent up to now is 74.1 secs total energy = -1806.58839072 Ry Harris-Foulkes estimate = -1807.04744368 Ry estimated scf accuracy < 0.81618282 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.39E-04, avg # of iterations = 5.7 total cpu time spent up to now is 112.3 secs total energy = -1806.19246632 Ry Harris-Foulkes estimate = -1807.01833215 Ry estimated scf accuracy < 2.14108654 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.39E-04, avg # of iterations = 3.2 total cpu time spent up to now is 144.9 secs total energy = -1805.79749790 Ry Harris-Foulkes estimate = -1807.68970018 Ry estimated scf accuracy < 17.19519531 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.39E-04, avg # of iterations = 3.0 total cpu time spent up to now is 174.8 secs total energy = -1806.79715612 Ry Harris-Foulkes estimate = -1806.84128644 Ry estimated scf accuracy < 0.17739753 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.54E-05, avg # of iterations = 2.0 total cpu time spent up to now is 201.2 secs total energy = -1806.80402472 Ry Harris-Foulkes estimate = -1806.83074427 Ry estimated scf accuracy < 0.14318442 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.70E-05, avg # of iterations = 1.0 total cpu time spent up to now is 226.4 secs total energy = -1806.81630512 Ry Harris-Foulkes estimate = -1806.81883261 Ry estimated scf accuracy < 0.01930561 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-05, avg # of iterations = 4.7 total cpu time spent up to now is 255.8 secs total energy = -1806.81736090 Ry Harris-Foulkes estimate = -1806.81769808 Ry estimated scf accuracy < 0.00374818 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 2.02E-06, avg # of iterations = 9.5 total cpu time spent up to now is 291.6 secs total energy = -1806.81762951 Ry Harris-Foulkes estimate = -1806.81767694 Ry estimated scf accuracy < 0.00013640 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.33E-08, avg # of iterations = 3.7 total cpu time spent up to now is 322.9 secs total energy = -1806.81766234 Ry Harris-Foulkes estimate = -1806.81767085 Ry estimated scf accuracy < 0.00002401 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.29E-08, avg # of iterations = 2.0 total cpu time spent up to now is 351.4 secs total energy = -1806.81766695 Ry Harris-Foulkes estimate = -1806.81766703 Ry estimated scf accuracy < 0.00000110 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.89E-10, avg # of iterations = 3.8 total cpu time spent up to now is 385.7 secs total energy = -1806.81766733 Ry Harris-Foulkes estimate = -1806.81766735 Ry estimated scf accuracy < 0.00000022 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.18E-10, avg # of iterations = 2.0 total cpu time spent up to now is 414.5 secs total energy = -1806.81766735 Ry Harris-Foulkes estimate = -1806.81766735 Ry estimated scf accuracy < 0.00000002 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.69E-12, avg # of iterations = 2.7 total cpu time spent up to now is 443.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 56297 PWs) bands (ev): -74.2649 -74.2649 -74.2623 -74.2623 -48.8455 -48.8455 -48.8454 -48.8454 -48.8454 -48.8454 -48.8453 -48.8453 -48.8452 -48.8452 -48.8452 -48.8452 -48.7254 -48.7254 -48.7253 -48.7253 -48.7253 -48.7253 -48.7253 -48.7253 -48.7253 -48.7253 -48.7253 -48.7253 -44.0585 -44.0585 -44.0584 -44.0584 -42.8713 -42.8713 -42.8712 -42.8712 -42.8452 -42.8452 -42.8451 -42.8451 -20.8890 -20.8890 -20.8890 -20.8890 -20.8881 -20.8881 -20.8869 -20.8869 -20.8868 -20.8868 -20.8858 -20.8858 -20.7759 -20.7759 -20.7758 -20.7758 -20.7746 -20.7746 -20.7745 -20.7745 -20.7744 -20.7744 -20.7735 -20.7735 -20.7160 -20.7160 -20.7148 -20.7148 -20.7145 -20.7145 -20.7135 -20.7135 -20.7132 -20.7132 -20.7123 -20.7123 -20.7048 -20.7048 -20.7047 -20.7047 -20.7034 -20.7034 -20.7010 -20.7010 -20.7004 -20.7004 -20.7001 -20.7001 -20.6003 -20.6003 -20.6002 -20.6002 -20.5999 -20.5999 -20.5995 -20.5995 -20.5993 -20.5993 -20.5987 -20.5987 -20.5927 -20.5927 -20.5914 -20.5914 -20.5910 -20.5910 -20.5909 -20.5909 -20.5907 -20.5907 -20.5902 -20.5902 -7.1144 -7.1144 -6.8779 -6.8779 -6.7178 -6.7178 -6.7168 -6.7168 -6.6805 -6.6805 -6.6510 -6.6510 -6.6501 -6.6501 -6.6153 -6.6153 -0.0146 -0.0146 0.0078 0.0078 0.3030 0.3030 0.3084 0.3084 0.5561 0.5561 0.6239 0.6239 0.6668 0.6668 1.0132 1.0132 1.2422 1.2422 1.2625 1.2625 1.3674 1.3674 1.4259 1.4259 1.5219 1.5219 1.5814 1.5814 1.6687 1.6687 1.7100 1.7100 1.8188 1.8188 1.8233 1.8233 1.9793 1.9793 2.0325 2.0325 2.1102 2.1102 2.2418 2.2418 2.2663 2.2663 2.3614 2.3614 3.9095 3.9095 3.9117 3.9117 3.9297 3.9297 3.9667 3.9667 3.9733 3.9733 4.1609 4.1609 4.1676 4.1676 4.2213 4.2213 4.3271 4.3271 4.3614 4.3614 4.5606 4.5606 5.6187 5.6187 5.8011 5.8011 6.2835 6.2835 6.2914 6.2914 6.2973 6.2973 6.3104 6.3104 6.5521 6.5521 6.7915 6.7915 6.7918 6.7918 7.1795 7.1795 7.9239 7.9239 8.1170 8.1170 8.1431 8.1432 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 0.9999 0.9999 0.9999 0.9999 0.9997 0.9997 0.9955 0.9955 0.9927 0.9927 0.0001 0.0001 0.0001 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 k = 0.0000 0.0000 0.4362 ( 56226 PWs) bands (ev): -74.2632 -74.2632 -74.2628 -74.2628 -48.8454 -48.8454 -48.8454 -48.8454 -48.8454 -48.8454 -48.8453 -48.8453 -48.8453 -48.8453 -48.8453 -48.8453 -48.7254 -48.7254 -48.7253 -48.7253 -48.7253 -48.7253 -48.7253 -48.7253 -48.7253 -48.7253 -48.7253 -48.7253 -44.0585 -44.0585 -44.0585 -44.0585 -42.8712 -42.8712 -42.8712 -42.8712 -42.8451 -42.8451 -42.8451 -42.8451 -20.8884 -20.8884 -20.8884 -20.8884 -20.8876 -20.8876 -20.8873 -20.8873 -20.8872 -20.8872 -20.8864 -20.8864 -20.7755 -20.7755 -20.7755 -20.7755 -20.7749 -20.7749 -20.7748 -20.7748 -20.7742 -20.7742 -20.7738 -20.7738 -20.7154 -20.7154 -20.7146 -20.7146 -20.7139 -20.7139 -20.7138 -20.7138 -20.7134 -20.7134 -20.7128 -20.7128 -20.7040 -20.7040 -20.7038 -20.7038 -20.7026 -20.7026 -20.7018 -20.7018 -20.7014 -20.7014 -20.7009 -20.7009 -20.6004 -20.6004 -20.6004 -20.6004 -20.5996 -20.5996 -20.5994 -20.5994 -20.5992 -20.5992 -20.5989 -20.5989 -20.5922 -20.5922 -20.5913 -20.5913 -20.5913 -20.5913 -20.5911 -20.5911 -20.5906 -20.5906 -20.5903 -20.5903 -7.0309 -7.0309 -6.8858 -6.8858 -6.7231 -6.7231 -6.6999 -6.6999 -6.6990 -6.6990 -6.6664 -6.6664 -6.6655 -6.6655 -6.6630 -6.6630 -0.0883 -0.0883 0.0107 0.0107 0.2503 0.2503 0.2524 0.2524 0.4285 0.4285 0.4320 0.4320 0.6375 0.6375 1.2212 1.2212 1.2885 1.2885 1.3556 1.3556 1.4087 1.4087 1.4868 1.4868 1.5669 1.5669 1.5911 1.5911 1.7390 1.7390 1.8089 1.8089 1.8286 1.8286 1.8644 1.8644 1.9540 1.9540 1.9826 1.9826 2.1283 2.1283 2.3281 2.3281 2.3320 2.3320 2.3967 2.3967 3.8876 3.8876 3.8878 3.8878 3.8999 3.8999 3.9146 3.9146 4.1140 4.1140 4.1354 4.1354 4.1868 4.1868 4.1996 4.1996 4.2334 4.2334 4.2653 4.2653 5.4539 5.4539 5.8002 5.8002 5.8167 5.8167 5.8764 5.8764 5.8813 5.8813 5.9782 5.9782 6.3529 6.3529 6.3645 6.3645 7.3167 7.3167 7.4352 7.4352 7.4474 7.4474 7.4517 7.4517 7.6902 7.6902 7.6919 7.6919 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 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0.0108 0.0635 0.0649 0.3838 0.3884 0.4349 0.4410 0.5222 0.5264 0.5776 0.5779 0.6560 0.6568 1.0341 1.0341 1.1201 1.1551 1.1864 1.2189 1.2930 1.3155 1.3803 1.4040 1.4330 1.4357 1.5055 1.5229 1.5941 1.6173 1.7032 1.7112 1.8041 1.8240 1.8630 1.8771 1.9112 1.9328 1.9794 2.0055 2.1042 2.1182 2.2201 2.2239 2.3759 2.3829 2.4024 2.4030 3.8401 3.8570 3.8607 3.8717 3.8853 3.8983 3.9231 3.9244 4.0127 4.0240 4.0423 4.0430 4.1608 4.1631 4.1741 4.1806 4.2479 4.2497 4.2689 4.2776 5.8038 5.8085 5.9010 5.9018 6.2544 6.2665 6.3281 6.3376 6.3489 6.3505 6.5422 6.5577 6.7038 6.7091 6.8861 6.8992 7.2777 7.2903 7.3237 7.3393 7.3771 7.3869 7.5286 7.5340 7.6007 7.6064 7.7432 7.7477 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 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0.0001 0.0001 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 k = 0.3333 0.5774-0.0000 ( 56229 PWs) bands (ev): -74.2631 -74.2631 -74.2631 -74.2631 -48.8455 -48.8455 -48.8455 -48.8455 -48.8454 -48.8454 -48.8452 -48.8452 -48.8452 -48.8452 -48.8452 -48.8452 -48.7254 -48.7254 -48.7253 -48.7253 -48.7253 -48.7253 -48.7253 -48.7253 -48.7253 -48.7253 -48.7253 -48.7253 -44.0585 -44.0585 -44.0585 -44.0585 -42.8712 -42.8712 -42.8712 -42.8712 -42.8451 -42.8451 -42.8451 -42.8451 -20.8890 -20.8890 -20.8888 -20.8886 -20.8886 -20.8884 -20.8869 -20.8869 -20.8864 -20.8862 -20.8862 -20.8861 -20.7756 -20.7755 -20.7755 -20.7755 -20.7750 -20.7750 -20.7750 -20.7744 -20.7742 -20.7742 -20.7737 -20.7737 -20.7160 -20.7155 -20.7155 -20.7147 -20.7145 -20.7145 -20.7142 -20.7132 -20.7132 -20.7125 -20.7124 -20.7124 -20.7054 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6.9797 7.0768 7.0768 7.1782 7.1883 7.1898 7.1898 7.2332 7.2355 7.2355 7.2552 7.2552 7.2573 7.3176 7.3176 7.7897 7.8619 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 0.9999 0.9997 0.9976 0.9976 0.4508 0.4508 0.0505 0.0435 0.0043 0.0043 0.0005 0.0005 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 k = 0.3333 0.5774 0.4362 ( 56271 PWs) bands (ev): -74.2634 -74.2634 -74.2634 -74.2634 -48.8454 -48.8454 -48.8454 -48.8454 -48.8454 -48.8454 -48.8453 -48.8453 -48.8453 -48.8453 -48.8453 -48.8453 -48.7254 -48.7254 -48.7253 -48.7253 -48.7253 -48.7253 -48.7253 -48.7253 -48.7253 -48.7253 -48.7253 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0.7647 0.9204 0.9204 1.1893 1.1893 1.2497 1.2497 1.3188 1.3284 1.4417 1.4417 1.4806 1.4889 1.5312 1.5312 1.7192 1.7192 1.7734 1.7738 1.8520 1.8520 1.9016 1.9235 1.9595 1.9595 2.0852 2.0852 2.2320 2.2673 2.3001 2.3001 2.4458 2.4458 3.8354 3.8354 3.8622 3.8622 3.8846 3.8889 3.8889 3.8921 4.0484 4.0488 4.0556 4.0556 4.0900 4.0900 4.1030 4.1030 4.2513 4.2663 4.2838 4.2838 6.1714 6.1714 6.2082 6.2197 6.2632 6.2632 6.6119 6.6119 6.8552 6.8552 6.8672 6.8799 6.9561 6.9561 7.1090 7.1344 7.1465 7.1465 7.2797 7.3055 7.3124 7.3124 7.4851 7.4851 7.5991 7.5991 7.6121 7.6153 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 0.3523 0.3452 0.2424 0.2424 0.0249 0.0249 0.0098 0.0098 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 4.0401 ev ! total energy = -1806.81766735 Ry Harris-Foulkes estimate = -1806.81766736 Ry estimated scf accuracy < 3.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -1490.12014475 Ry hartree contribution = 783.72963509 Ry xc contribution = -355.89549407 Ry ewald contribution = -744.52957788 Ry smearing contrib. (-TS) = -0.00208574 Ry convergence has been achieved in 13 iterations Writing output data file Na6MnTe4.save init_run : 14.72s CPU 10.73s WALL ( 1 calls) electrons : 595.93s CPU 431.07s WALL ( 1 calls) Called by init_run: wfcinit : 11.79s CPU 8.67s WALL ( 1 calls) potinit : 0.46s CPU 0.37s WALL ( 1 calls) Called by electrons: c_bands : 414.57s CPU 334.91s WALL ( 14 calls) sum_band : 167.71s CPU 87.63s WALL ( 14 calls) v_of_rho : 0.98s CPU 0.51s WALL ( 14 calls) v_h : 0.09s CPU 0.05s WALL ( 14 calls) v_xc : 0.89s CPU 0.47s WALL ( 14 calls) newd : 11.45s CPU 7.25s WALL ( 14 calls) mix_rho : 1.04s CPU 0.56s WALL ( 14 calls) Called by c_bands: init_us_2 : 3.16s CPU 1.65s WALL ( 174 calls) cegterg : 381.06s CPU 317.40s WALL ( 84 calls) Called by sum_band: sum_band:bec : 3.52s CPU 1.77s WALL ( 84 calls) addusdens : 8.39s CPU 5.78s WALL ( 14 calls) Called by *egterg: h_psi : 263.85s CPU 199.94s WALL ( 395 calls) s_psi : 23.35s CPU 23.27s WALL ( 395 calls) g_psi : 0.83s CPU 0.81s WALL ( 305 calls) cdiaghg : 31.32s CPU 31.77s WALL ( 383 calls) cegterg:over : 21.40s CPU 21.40s WALL ( 305 calls) cegterg:upda : 20.15s CPU 21.42s WALL ( 305 calls) cegterg:last : 8.86s CPU 8.87s WALL ( 84 calls) cdiaghg:chol : 2.10s CPU 2.15s WALL ( 383 calls) cdiaghg:inve : 1.61s CPU 1.60s WALL ( 383 calls) cdiaghg:para : 3.03s CPU 3.05s WALL ( 766 calls) Called by h_psi: h_psi:vloc : 214.64s CPU 150.99s WALL ( 395 calls) h_psi:vnl : 47.17s CPU 47.17s WALL ( 395 calls) add_vuspsi : 23.90s CPU 23.90s WALL ( 395 calls) General routines calbec : 51.68s CPU 37.71s WALL ( 479 calls) fft : 2.45s CPU 1.27s WALL ( 428 calls) ffts : 0.81s CPU 0.41s WALL ( 112 calls) fftw : 301.33s CPU 189.68s WALL ( 218840 calls) interpolate : 1.39s CPU 0.72s WALL ( 112 calls) Parallel routines fft_scatter : 62.17s CPU 49.33s WALL ( 219380 calls) PWSCF : 10m21.70s CPU 7m50.80s WALL This run was terminated on: 20: 6:48 3Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=