Program PWSCF v.5.1.1 starts on 8Oct2015 at 0: 7: 3 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 Mn.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 3P 3P 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 84 28 7 6862 1310 193 Max 85 29 8 6869 1336 202 Sum 4033 1345 379 329547 63443 9547 bravais-lattice index = 14 lattice parameter (alat) = 8.5359 a.u. unit-cell volume = 856.9884 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 3 number of electrons = 36.00 number of Kohn-Sham states= 44 kinetic-energy cutoff = 67.0000 Ry charge density cutoff = 803.0000 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)= 8.535892 celldm(2)= 1.000000 celldm(3)= 1.591100 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 1.591100 ) 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 0.628496 ) PseudoPot. # 1 for Mn read from file: /home/autes/Pseudo/Mn.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 5689fa97e257199ddb8f72ed56aebbb6 Pseudo is Ultrasoft + core correction, Zval = 15.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1187 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. # 2 for Na read from file: /home/autes/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: /home/autes/Pseudo/Te_MT_PBE.UPF MD5 check sum: 58ccb0a2ae5f507b1c31ab9daa3b9941 Pseudo is Norm-conserving, Zval = 6.0 Generated using "atomic" code by A. Dal Corso (espresso distribution) Using radial grid of 1245 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 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) 6 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 = 2 120 deg rotation - cryst. axis [0,0,1] cryst. s( 2) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 3) = ( -1 -1 0 ) ( 1 0 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 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 inv. 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 inv. 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 ) double point group C_3v (3m) there are 6 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3s_v -3s_v G_4 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6 1.00 -1.00 -1.00 1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3s_v -3s_v G_4 0.00 0.00 0.00 0.00 0.00 0.00 G_5 0.00 0.00 0.00 0.00 1.00 -1.00 G_6 0.00 0.00 0.00 0.00 -1.00 1.00 the symmetry operations in each class: E 1 2C3 2 3 3s_v 4 5 -6 3s_v 6 -4 -5 -E -1 -2C3 -2 -3 Cartesian axes number of k points= 17 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.2094986), wk = 0.0185185 k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1924501 0.2094986), wk = 0.0555556 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3849002 0.2094986), wk = 0.0555556 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5773503 0.2094986), wk = 0.0555556 k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2886751 0.2094986), wk = 0.1111111 k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.4811252 0.2094986), wk = 0.1111111 k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.5773503 0.2094986), wk = 0.0370370 k( 15) = ( 0.0000000 -0.1924501 0.2094986), wk = 0.0555556 k( 16) = ( 0.0000000 -0.3849002 0.2094986), wk = 0.0555556 k( 17) = ( -0.1666667 -0.4811252 0.2094986), wk = 0.1111111 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0555556 k( 5) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0555556 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0555556 k( 9) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.1666667 0.3333333), wk = 0.1111111 k( 11) = ( 0.1666667 0.3333333 0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.3333333 0.3333333), wk = 0.1111111 k( 13) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 k( 15) = ( 0.0000000 -0.1666667 0.3333333), wk = 0.0555556 k( 16) = ( 0.0000000 -0.3333333 0.3333333), wk = 0.0555556 k( 17) = ( -0.1666667 -0.3333333 0.3333333), wk = 0.1111111 Dense grid: 329547 G-vectors FFT dimensions: ( 80, 80, 125) Smooth grid: 63443 G-vectors FFT dimensions: ( 45, 45, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.23 Mb ( 346, 44) NL pseudopotentials 0.21 Mb ( 173, 80) Each V/rho on FFT grid 0.29 Mb ( 19200) Each G-vector array 0.05 Mb ( 6868) G-vector shells 0.02 Mb ( 3212) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.93 Mb ( 346, 176) Each subspace H/S matrix 0.47 Mb ( 176, 176) Each matrix 0.11 Mb ( 80, 2, 44) Arrays for rho mixing 2.34 Mb ( 19200, 8) Initial potential from superposition of free atoms starting charge 35.99277, renormalised to 36.00000 Starting wfc are 46 randomized atomic wfcs total cpu time spent up to now is 68.5 secs per-process dynamical memory: 54.5 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 79.9 secs total energy = -338.87945635 Ry Harris-Foulkes estimate = -340.34100202 Ry estimated scf accuracy < 3.01292757 Ry iteration # 2 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.37E-03, avg # of iterations = 4.8 total cpu time spent up to now is 86.5 secs total energy = -339.31862828 Ry Harris-Foulkes estimate = -342.46755172 Ry estimated scf accuracy < 20.88640580 Ry iteration # 3 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.37E-03, avg # of iterations = 4.3 total cpu time spent up to now is 92.2 secs total energy = -340.23428765 Ry Harris-Foulkes estimate = -340.30960560 Ry estimated scf accuracy < 1.64421599 Ry iteration # 4 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.57E-03, avg # of iterations = 2.0 total cpu time spent up to now is 96.4 secs total energy = -340.24467979 Ry Harris-Foulkes estimate = -340.25787057 Ry estimated scf accuracy < 1.01482471 Ry iteration # 5 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.82E-03, avg # of iterations = 1.8 total cpu time spent up to now is 100.7 secs total energy = -340.25577676 Ry Harris-Foulkes estimate = -340.25550102 Ry estimated scf accuracy < 0.79629196 Ry iteration # 6 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.21E-03, avg # of iterations = 1.0 total cpu time spent up to now is 104.7 secs total energy = -340.17909784 Ry Harris-Foulkes estimate = -340.25893750 Ry estimated scf accuracy < 0.75856556 Ry iteration # 7 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.11E-03, avg # of iterations = 1.5 total cpu time spent up to now is 108.9 secs total energy = -340.21925213 Ry Harris-Foulkes estimate = -340.22000030 Ry estimated scf accuracy < 0.00991891 Ry iteration # 8 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.76E-05, avg # of iterations = 4.4 total cpu time spent up to now is 115.7 secs total energy = -340.25216541 Ry Harris-Foulkes estimate = -340.23704131 Ry estimated scf accuracy < 0.04105244 Ry iteration # 9 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.76E-05, avg # of iterations = 3.2 total cpu time spent up to now is 121.8 secs total energy = -340.28268233 Ry Harris-Foulkes estimate = -340.29985082 Ry estimated scf accuracy < 1.87022513 Ry iteration # 10 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.76E-05, avg # of iterations = 1.0 total cpu time spent up to now is 125.8 secs total energy = -340.15924296 Ry Harris-Foulkes estimate = -340.28373675 Ry estimated scf accuracy < 1.42842958 Ry iteration # 11 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.76E-05, avg # of iterations = 3.8 total cpu time spent up to now is 132.7 secs total energy = -340.24218202 Ry Harris-Foulkes estimate = -340.23787079 Ry estimated scf accuracy < 0.05675400 Ry iteration # 12 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.76E-05, avg # of iterations = 1.9 total cpu time spent up to now is 137.0 secs total energy = -340.24183864 Ry Harris-Foulkes estimate = -340.24330561 Ry estimated scf accuracy < 0.14826724 Ry iteration # 13 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.76E-05, avg # of iterations = 1.0 total cpu time spent up to now is 141.0 secs total energy = -340.24536406 Ry Harris-Foulkes estimate = -340.24265004 Ry estimated scf accuracy < 0.09222097 Ry iteration # 14 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.76E-05, avg # of iterations = 1.3 total cpu time spent up to now is 145.1 secs total energy = -340.22490114 Ry Harris-Foulkes estimate = -340.24573378 Ry estimated scf accuracy < 0.10256129 Ry iteration # 15 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.76E-05, avg # of iterations = 3.1 total cpu time spent up to now is 150.9 secs total energy = -340.23365162 Ry Harris-Foulkes estimate = -340.23371418 Ry estimated scf accuracy < 0.00088055 Ry iteration # 16 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.45E-06, avg # of iterations = 1.9 total cpu time spent up to now is 155.2 secs total energy = -340.23373456 Ry Harris-Foulkes estimate = -340.23372944 Ry estimated scf accuracy < 0.00004091 Ry iteration # 17 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.14E-07, avg # of iterations = 3.5 total cpu time spent up to now is 160.4 secs total energy = -340.23374591 Ry Harris-Foulkes estimate = -340.23374492 Ry estimated scf accuracy < 0.00001735 Ry iteration # 18 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.82E-08, avg # of iterations = 1.4 total cpu time spent up to now is 164.5 secs total energy = -340.23374832 Ry Harris-Foulkes estimate = -340.23374701 Ry estimated scf accuracy < 0.00000213 Ry iteration # 19 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.91E-09, avg # of iterations = 2.9 total cpu time spent up to now is 169.5 secs total energy = -340.23374826 Ry Harris-Foulkes estimate = -340.23374860 Ry estimated scf accuracy < 0.00000021 Ry iteration # 20 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.88E-10, avg # of iterations = 3.1 total cpu time spent up to now is 174.7 secs total energy = -340.23374823 Ry Harris-Foulkes estimate = -340.23374833 Ry estimated scf accuracy < 0.00000025 Ry iteration # 21 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.88E-10, avg # of iterations = 2.0 total cpu time spent up to now is 179.1 secs total energy = -340.23374841 Ry Harris-Foulkes estimate = -340.23374825 Ry estimated scf accuracy < 0.00000002 Ry iteration # 22 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.61E-11, avg # of iterations = 4.0 total cpu time spent up to now is 184.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7919 PWs) bands (ev): -74.5279 -74.5279 -47.7110 -47.7110 -44.1624 -44.1624 -42.9548 -42.9548 -42.8226 -42.8226 -19.7586 -19.7586 -19.5827 -19.5827 -19.5777 -19.5777 -7.0738 -7.0738 -5.8154 -5.8154 0.5949 0.5949 1.6040 1.6040 1.9544 1.9544 2.5764 2.5764 3.5004 3.5004 3.6905 3.6905 4.3086 4.3086 4.6593 4.6593 5.3991 5.3991 5.7623 5.7623 5.8366 5.8366 6.1964 6.1964 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 0.5706 0.5706 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 0.2095 ( 7938 PWs) bands (ev): -74.5279 -74.5279 -47.7110 -47.7110 -44.1625 -44.1625 -42.9548 -42.9548 -42.8227 -42.8227 -19.7586 -19.7586 -19.5827 -19.5827 -19.5777 -19.5777 -7.0290 -7.0290 -5.8954 -5.8954 0.9968 0.9968 1.6066 1.6066 1.9542 1.9545 2.1467 2.1467 3.4617 3.4617 3.6486 3.6518 4.4141 4.4141 4.7894 4.7973 5.0140 5.0140 5.5526 5.5526 5.7366 5.7424 6.7574 6.7574 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 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.0000 ( 7903 PWs) bands (ev): -74.5279 -74.5279 -47.7110 -47.7110 -44.1625 -44.1624 -42.9548 -42.9547 -42.8227 -42.8227 -19.7591 -19.7588 -19.5835 -19.5835 -19.5778 -19.5775 -6.9661 -6.9649 -5.7619 -5.7612 0.7234 0.7790 1.2563 1.3350 1.8193 1.8296 2.5073 2.5992 3.1877 3.2838 3.6040 3.6131 4.0445 4.0851 4.3746 4.3993 4.8827 4.9656 5.3226 5.3932 5.5884 5.6107 7.2679 7.2916 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 0.0103 0.0017 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.2095 ( 7927 PWs) bands (ev): -74.5279 -74.5279 -47.7110 -47.7110 -44.1625 -44.1625 -42.9549 -42.9548 -42.8228 -42.8228 -19.7591 -19.7589 -19.5835 -19.5835 -19.5778 -19.5776 -6.9282 -6.9268 -5.8258 -5.8255 0.8869 0.9194 1.3400 1.4775 1.8198 1.8561 2.1847 2.2799 3.2469 3.2948 3.5793 3.5871 4.1454 4.2070 4.5045 4.5328 4.8211 4.8709 5.2261 5.2369 5.4268 5.4567 7.4858 7.5068 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 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 7947 PWs) bands (ev): -74.5279 -74.5279 -47.7110 -47.7110 -44.1627 -44.1626 -42.9550 -42.9549 -42.8231 -42.8231 -19.7600 -19.7598 -19.5852 -19.5851 -19.5778 -19.5776 -6.7253 -6.7239 -5.6551 -5.6542 0.4112 0.4395 1.2985 1.3467 1.7683 1.7780 2.2195 2.4139 2.5414 2.7512 3.4827 3.4951 3.8886 3.9035 4.1827 4.1973 4.4358 4.4688 4.8036 4.8213 5.2039 5.2259 7.5447 7.5621 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 0.9999 0.9998 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.2095 ( 7928 PWs) bands (ev): -74.5279 -74.5279 -47.7110 -47.7110 -44.1626 -44.1626 -42.9549 -42.9548 -42.8230 -42.8230 -19.7600 -19.7597 -19.5852 -19.5851 -19.5777 -19.5775 -6.7063 -6.7046 -5.6789 -5.6787 0.2586 0.2706 1.3452 1.5010 1.7967 1.8193 2.0800 2.2947 2.8157 2.9280 3.4864 3.4962 3.9630 4.0219 4.2476 4.2794 4.4048 4.4434 4.9781 4.9857 5.1118 5.1510 7.2654 7.2680 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 0.9916 0.9190 0.0011 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 7952 PWs) bands (ev): -74.5279 -74.5279 -47.7110 -47.7110 -44.1627 -44.1627 -42.9550 -42.9550 -42.8232 -42.8232 -19.7603 -19.7603 -19.5860 -19.5860 -19.5777 -19.5777 -6.5880 -6.5880 -5.6037 -5.6037 0.0759 0.0759 1.5709 1.5709 1.8246 1.8246 2.0910 2.0910 2.4243 2.4243 3.4299 3.4299 3.9958 3.9958 4.0925 4.0925 4.1896 4.1896 4.4763 4.4763 5.0491 5.0491 7.4549 7.4549 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2095 ( 7934 PWs) bands (ev): -74.5279 -74.5279 -47.7110 -47.7110 -44.1627 -44.1627 -42.9549 -42.9549 -42.8232 -42.8232 -19.7603 -19.7603 -19.5860 -19.5860 -19.5776 -19.5776 -6.5816 -6.5814 -5.6035 -5.6032 -0.0747 -0.0634 1.3266 1.4133 1.7488 1.7729 2.1155 2.2364 2.8004 2.8761 3.4477 3.4538 4.0546 4.0788 4.1301 4.1362 4.2312 4.2482 4.7368 4.7639 4.9295 4.9466 7.2996 7.3063 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 0.9975 0.9912 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.0000 ( 7937 PWs) bands (ev): -74.5279 -74.5279 -47.7110 -47.7110 -44.1627 -44.1626 -42.9549 -42.9548 -42.8230 -42.8229 -19.7598 -19.7595 -19.5848 -19.5846 -19.5778 -19.5776 -6.7900 -6.7882 -5.6811 -5.6802 0.6435 0.7111 1.1416 1.2259 1.6618 1.6952 2.3455 2.5694 2.6810 2.9219 3.4117 3.4348 3.9126 3.9678 4.1244 4.1843 4.5539 4.6393 4.8800 4.9068 5.2569 5.3024 8.2049 8.2914 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 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887 0.2095 ( 7931 PWs) bands (ev): -74.5279 -74.5279 -47.7110 -47.7110 -44.1626 -44.1625 -42.9549 -42.9548 -42.8230 -42.8229 -19.7598 -19.7595 -19.5848 -19.5846 -19.5778 -19.5776 -6.7647 -6.7627 -5.7177 -5.7173 0.5025 0.5554 1.2938 1.4039 1.6594 1.7869 2.2073 2.3180 2.9348 3.0543 3.3930 3.4945 3.9841 4.0488 4.2734 4.3094 4.5155 4.5595 4.8743 4.9073 5.1537 5.1895 8.1937 8.2283 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 0.9465 0.5569 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811-0.0000 ( 7947 PWs) bands (ev): -74.5279 -74.5279 -47.7110 -47.7110 -44.1628 -44.1626 -42.9550 -42.9549 -42.8233 -42.8231 -19.7604 -19.7602 -19.5860 -19.5858 -19.5778 -19.5777 -6.5929 -6.5906 -5.6018 -5.6013 0.2525 0.2994 1.2892 1.3297 1.7176 1.7910 2.1006 2.2749 2.4283 2.5790 3.1530 3.1923 3.8696 3.9329 4.0671 4.0789 4.2837 4.3159 4.5208 4.5674 4.8693 4.9331 8.2920 8.3583 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 0.8923 0.4374 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811 0.2095 ( 7945 PWs) bands (ev): -74.5279 -74.5279 -47.7110 -47.7110 -44.1628 -44.1626 -42.9550 -42.9549 -42.8233 -42.8231 -19.7604 -19.7602 -19.5860 -19.5858 -19.5778 -19.5776 -6.5854 -6.5830 -5.6034 -5.6032 0.0849 0.1582 1.1785 1.3385 1.5208 1.6794 2.1788 2.3561 2.6607 2.8325 3.2448 3.4285 3.8876 3.9604 4.1639 4.1954 4.3136 4.3559 4.6181 4.6632 4.8901 4.9558 7.9651 8.0017 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 0.9998 0.4796 0.0394 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 7947 PWs) bands (ev): -74.5279 -74.5279 -47.7110 -47.7110 -44.1628 -44.1627 -42.9551 -42.9549 -42.8234 -42.8231 -19.7606 -19.7604 -19.5864 -19.5860 -19.5779 -19.5778 -6.5253 -6.5218 -5.5743 -5.5740 0.3715 0.5587 0.7424 0.9137 1.9531 2.0056 2.1246 2.1734 2.5309 2.5866 2.6810 2.7823 3.8012 3.8748 4.0779 4.0809 4.3017 4.3763 4.4955 4.5460 4.5618 4.6121 8.0623 8.0815 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 0.6882 0.0091 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.2095 ( 7950 PWs) bands (ev): -74.5279 -74.5279 -47.7110 -47.7110 -44.1628 -44.1626 -42.9550 -42.9549 -42.8234 -42.8231 -19.7606 -19.7604 -19.5864 -19.5860 -19.5779 -19.5777 -6.5238 -6.5204 -5.5650 -5.5650 0.1693 0.4709 0.5825 0.9629 1.5569 1.7700 2.1106 2.3775 2.5647 2.6264 3.1376 3.3621 3.7864 3.8605 4.1797 4.2528 4.3980 4.4591 4.5443 4.5618 4.6508 4.6841 8.6767 8.7179 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 0.9999 0.9877 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.1925 0.2095 ( 7927 PWs) bands (ev): -74.5279 -74.5279 -47.7110 -47.7110 -44.1625 -44.1625 -42.9549 -42.9548 -42.8228 -42.8228 -19.7591 -19.7589 -19.5835 -19.5835 -19.5778 -19.5776 -6.9279 -6.9265 -5.8265 -5.8261 0.9253 0.9419 1.3494 1.3721 1.8218 1.8395 2.2437 2.2722 3.2676 3.2991 3.5787 3.5795 4.1487 4.1984 4.5191 4.5264 4.8563 4.8891 5.1541 5.1757 5.4354 5.4428 7.5658 7.5662 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 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.3849 0.2095 ( 7928 PWs) bands (ev): -74.5279 -74.5279 -47.7110 -47.7110 -44.1626 -44.1626 -42.9549 -42.9548 -42.8230 -42.8230 -19.7600 -19.7597 -19.5852 -19.5851 -19.5777 -19.5775 -6.7050 -6.7035 -5.6814 -5.6808 0.2816 0.3009 1.3631 1.3830 1.7917 1.7995 2.1895 2.2022 2.9293 2.9364 3.4823 3.4824 3.9932 4.0256 4.2772 4.2833 4.4099 4.4325 4.8638 4.8885 5.0818 5.0867 7.5549 7.5786 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 0.9306 0.8952 0.0008 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667-0.4811 0.2095 ( 7945 PWs) bands (ev): -74.5279 -74.5279 -47.7110 -47.7110 -44.1628 -44.1626 -42.9550 -42.9549 -42.8233 -42.8231 -19.7604 -19.7602 -19.5860 -19.5858 -19.5778 -19.5776 -6.5850 -6.5826 -5.6044 -5.6040 0.0925 0.1683 1.1533 1.3544 1.4886 1.6994 2.2123 2.2788 2.6876 2.8815 3.2328 3.4365 3.9020 3.9730 4.1628 4.2139 4.2653 4.3421 4.6065 4.6736 4.8712 4.9159 8.2231 8.2614 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 0.9993 0.9698 0.1019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 4.3125 ev ! total energy = -340.23374897 Ry Harris-Foulkes estimate = -340.23374842 Ry estimated scf accuracy < 5.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -289.38415354 Ry hartree contribution = 151.73031977 Ry xc contribution = -46.63070639 Ry ewald contribution = -155.94875881 Ry smearing contrib. (-TS) = -0.00045001 Ry convergence has been achieved in 22 iterations Writing output data file NaMnTe2.save init_run : 5.68s CPU 27.07s WALL ( 1 calls) electrons : 112.77s CPU 116.47s WALL ( 1 calls) Called by init_run: wfcinit : 2.11s CPU 5.65s WALL ( 1 calls) potinit : 0.90s CPU 3.44s WALL ( 1 calls) Called by electrons: c_bands : 82.98s CPU 83.74s WALL ( 22 calls) sum_band : 20.43s CPU 21.25s WALL ( 22 calls) v_of_rho : 1.06s CPU 2.28s WALL ( 23 calls) v_h : 0.12s CPU 0.14s WALL ( 23 calls) v_xc : 0.93s CPU 1.52s WALL ( 23 calls) newd : 7.05s CPU 8.00s WALL ( 23 calls) mix_rho : 1.09s CPU 2.13s WALL ( 22 calls) Called by c_bands: init_us_2 : 0.24s CPU 0.38s WALL ( 765 calls) cegterg : 80.02s CPU 80.60s WALL ( 374 calls) Called by sum_band: sum_band:bec : 0.22s CPU 0.41s WALL ( 374 calls) addusdens : 4.13s CPU 4.17s WALL ( 22 calls) Called by *egterg: h_psi : 55.05s CPU 56.22s WALL ( 1360 calls) s_psi : 2.15s CPU 2.31s WALL ( 1360 calls) g_psi : 0.09s CPU 0.12s WALL ( 969 calls) cdiaghg : 11.12s CPU 11.81s WALL ( 1343 calls) cegterg:over : 5.44s CPU 5.19s WALL ( 969 calls) cegterg:upda : 1.11s CPU 1.45s WALL ( 969 calls) cegterg:last : 0.59s CPU 0.73s WALL ( 374 calls) Called by h_psi: h_psi:vloc : 48.65s CPU 49.55s WALL ( 1360 calls) h_psi:vnl : 6.26s CPU 6.45s WALL ( 1360 calls) add_vuspsi : 1.58s CPU 2.08s WALL ( 1360 calls) General routines calbec : 6.36s CPU 5.86s WALL ( 1734 calls) fft : 1.96s CPU 3.77s WALL ( 697 calls) ffts : 0.12s CPU 0.44s WALL ( 180 calls) fftw : 51.95s CPU 52.32s WALL ( 193268 calls) interpolate : 0.63s CPU 0.96s WALL ( 180 calls) Parallel routines fft_scatter : 32.41s CPU 32.39s WALL ( 194145 calls) PWSCF : 2m 5.60s CPU 3m14.03s WALL This run was terminated on: 0:10:13 8Oct2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=