Program PWSCF v.5.1.1 starts on 8Oct2015 at 0: 7:29 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 43 12 6862 2511 364 Max 85 44 13 6869 2531 368 Sum 4033 2065 583 329547 120951 17525 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 = 30.00 number of Kohn-Sham states= 38 kinetic-energy cutoff = 103.0000 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 Li read from file: /home/autes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 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) Li 3.00 6.94100 Li( 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: 120951 G-vectors FFT dimensions: ( 60, 60, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.37 Mb ( 644, 38) NL pseudopotentials 0.39 Mb ( 322, 80) Each V/rho on FFT grid 0.29 Mb ( 19200) Each G-vector array 0.05 Mb ( 6868) G-vector shells 0.03 Mb ( 3298) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.49 Mb ( 644, 152) Each subspace H/S matrix 0.35 Mb ( 152, 152) Each matrix 0.09 Mb ( 80, 2, 38) Arrays for rho mixing 2.34 Mb ( 19200, 8) Initial potential from superposition of free atoms starting charge 29.99446, renormalised to 30.00000 Starting wfc are 46 randomized atomic wfcs total cpu time spent up to now is 58.3 secs per-process dynamical memory: 57.4 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.9 total cpu time spent up to now is 68.0 secs total energy = -256.38407215 Ry Harris-Foulkes estimate = -257.83625883 Ry estimated scf accuracy < 2.99230131 Ry iteration # 2 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.97E-03, avg # of iterations = 5.1 total cpu time spent up to now is 76.1 secs total energy = -256.86733987 Ry Harris-Foulkes estimate = -260.10700113 Ry estimated scf accuracy < 21.95090912 Ry iteration # 3 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.97E-03, avg # of iterations = 4.0 total cpu time spent up to now is 82.6 secs total energy = -257.66004541 Ry Harris-Foulkes estimate = -257.80318172 Ry estimated scf accuracy < 2.29606730 Ry iteration # 4 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.65E-03, avg # of iterations = 2.6 total cpu time spent up to now is 88.1 secs total energy = -257.74625121 Ry Harris-Foulkes estimate = -257.71130957 Ry estimated scf accuracy < 1.26517257 Ry iteration # 5 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.22E-03, avg # of iterations = 2.6 total cpu time spent up to now is 93.6 secs total energy = -257.66269633 Ry Harris-Foulkes estimate = -257.77453001 Ry estimated scf accuracy < 1.17224441 Ry iteration # 6 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.91E-03, avg # of iterations = 1.5 total cpu time spent up to now is 98.9 secs total energy = -257.69692688 Ry Harris-Foulkes estimate = -257.71464501 Ry estimated scf accuracy < 0.05395142 Ry iteration # 7 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.80E-04, avg # of iterations = 4.6 total cpu time spent up to now is 107.8 secs total energy = -257.89153196 Ry Harris-Foulkes estimate = -257.83056914 Ry estimated scf accuracy < 2.52959924 Ry iteration # 8 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.80E-04, avg # of iterations = 1.0 total cpu time spent up to now is 112.9 secs total energy = -257.81546100 Ry Harris-Foulkes estimate = -257.90123028 Ry estimated scf accuracy < 4.29512863 Ry iteration # 9 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.80E-04, avg # of iterations = 1.0 total cpu time spent up to now is 118.0 secs total energy = -257.64287403 Ry Harris-Foulkes estimate = -257.82562198 Ry estimated scf accuracy < 2.45012933 Ry iteration # 10 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.80E-04, avg # of iterations = 2.7 total cpu time spent up to now is 124.1 secs total energy = -257.74927724 Ry Harris-Foulkes estimate = -257.75229191 Ry estimated scf accuracy < 0.06830835 Ry iteration # 11 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.80E-04, avg # of iterations = 1.0 total cpu time spent up to now is 129.3 secs total energy = -257.74624817 Ry Harris-Foulkes estimate = -257.74993834 Ry estimated scf accuracy < 0.04346703 Ry iteration # 12 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.45E-04, avg # of iterations = 1.0 total cpu time spent up to now is 134.4 secs total energy = -257.74782234 Ry Harris-Foulkes estimate = -257.74807189 Ry estimated scf accuracy < 0.00300445 Ry iteration # 13 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 1.1 total cpu time spent up to now is 139.5 secs total energy = -257.74933982 Ry Harris-Foulkes estimate = -257.74807631 Ry estimated scf accuracy < 0.00480286 Ry iteration # 14 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 2.0 total cpu time spent up to now is 145.1 secs total energy = -257.74721127 Ry Harris-Foulkes estimate = -257.75238001 Ry estimated scf accuracy < 0.10863829 Ry iteration # 15 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 2.0 total cpu time spent up to now is 150.6 secs total energy = -257.74716338 Ry Harris-Foulkes estimate = -257.74850969 Ry estimated scf accuracy < 0.02320409 Ry iteration # 16 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 1.0 total cpu time spent up to now is 155.7 secs total energy = -257.74770104 Ry Harris-Foulkes estimate = -257.74770507 Ry estimated scf accuracy < 0.00091043 Ry iteration # 17 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.03E-06, avg # of iterations = 1.4 total cpu time spent up to now is 160.9 secs total energy = -257.74768531 Ry Harris-Foulkes estimate = -257.74771632 Ry estimated scf accuracy < 0.00080495 Ry iteration # 18 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.68E-06, avg # of iterations = 1.0 total cpu time spent up to now is 166.0 secs total energy = -257.74767737 Ry Harris-Foulkes estimate = -257.74769851 Ry estimated scf accuracy < 0.00015338 Ry iteration # 19 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.11E-07, avg # of iterations = 2.0 total cpu time spent up to now is 171.4 secs total energy = -257.74769106 Ry Harris-Foulkes estimate = -257.74769924 Ry estimated scf accuracy < 0.00008006 Ry iteration # 20 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.67E-07, avg # of iterations = 1.0 total cpu time spent up to now is 176.4 secs total energy = -257.74769477 Ry Harris-Foulkes estimate = -257.74769496 Ry estimated scf accuracy < 0.00000134 Ry iteration # 21 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.46E-09, avg # of iterations = 3.5 total cpu time spent up to now is 184.0 secs total energy = -257.74769445 Ry Harris-Foulkes estimate = -257.74769554 Ry estimated scf accuracy < 0.00001006 Ry iteration # 22 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.46E-09, avg # of iterations = 2.4 total cpu time spent up to now is 189.7 secs total energy = -257.74769503 Ry Harris-Foulkes estimate = -257.74769526 Ry estimated scf accuracy < 0.00000266 Ry iteration # 23 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.46E-09, avg # of iterations = 1.0 total cpu time spent up to now is 194.8 secs total energy = -257.74769517 Ry Harris-Foulkes estimate = -257.74769518 Ry estimated scf accuracy < 0.00000008 Ry iteration # 24 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.80E-10, avg # of iterations = 2.4 total cpu time spent up to now is 200.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 15049 PWs) bands (ev): -75.1074 -75.1074 -44.7445 -44.7445 -43.5270 -43.5270 -43.4236 -43.4236 -43.0322 -43.0322 -7.5973 -7.5973 -6.2834 -6.2834 0.1106 0.1106 1.1140 1.1140 1.4554 1.4554 2.2090 2.2090 3.1017 3.1017 3.2446 3.2446 3.6824 3.6824 4.0945 4.0945 4.7140 4.7140 5.0541 5.0541 5.1346 5.1346 5.5883 5.5883 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 0.9173 0.9173 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 ( 15122 PWs) bands (ev): -75.1074 -75.1074 -44.7445 -44.7445 -43.5270 -43.5270 -43.4236 -43.4236 -43.0322 -43.0322 -7.5589 -7.5589 -6.3553 -6.3553 0.5040 0.5040 1.1312 1.1312 1.4558 1.4560 1.7476 1.7476 3.0307 3.0307 3.1846 3.1875 3.8226 3.8226 4.2404 4.2477 4.3690 4.3690 4.9006 4.9006 5.0785 5.0838 6.0628 6.0628 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 0.0004 0.0004 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 ( 15084 PWs) bands (ev): -75.1074 -75.1074 -44.7446 -44.7446 -43.5271 -43.5270 -43.4237 -43.4237 -43.0322 -43.0322 -7.4936 -7.4927 -6.2254 -6.2249 0.2255 0.2787 0.7525 0.8151 1.3089 1.3147 2.1575 2.2204 2.7664 2.8560 3.1828 3.1914 3.4176 3.4467 3.7468 3.7746 4.2399 4.3302 4.6866 4.7739 4.9477 4.9689 6.5520 6.5908 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 0.0891 0.0125 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.2095 ( 15126 PWs) bands (ev): -75.1074 -75.1074 -44.7446 -44.7446 -43.5271 -43.5270 -43.4237 -43.4237 -43.0322 -43.0322 -7.4603 -7.4591 -6.2845 -6.2845 0.3938 0.4422 0.8232 0.9834 1.3055 1.3418 1.7752 1.8887 2.7908 2.8477 3.1333 3.1391 3.5420 3.6011 3.9352 3.9645 4.1674 4.2234 4.5757 4.6051 4.7356 4.7649 6.8171 6.8324 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 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 0.3849-0.0000 ( 15120 PWs) bands (ev): -75.1074 -75.1074 -44.7447 -44.7446 -43.5272 -43.5271 -43.4240 -43.4240 -43.0322 -43.0322 -7.2616 -7.2605 -6.1100 -6.1093 -0.1184 -0.0960 0.7799 0.7869 1.2328 1.2376 1.8436 1.8719 2.1994 2.2776 3.0725 3.0845 3.3051 3.3169 3.5437 3.5606 3.8259 3.8620 4.1984 4.2192 4.6061 4.6286 6.7509 6.7617 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 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.2095 ( 15147 PWs) bands (ev): -75.1074 -75.1074 -44.7447 -44.7446 -43.5272 -43.5271 -43.4240 -43.4240 -43.0322 -43.0322 -7.2428 -7.2414 -6.1353 -6.1352 -0.2634 -0.2430 0.8171 0.9942 1.2637 1.2778 1.6276 1.9173 2.2742 2.4366 3.0725 3.0819 3.3774 3.4423 3.6549 3.6933 3.7898 3.8372 4.3292 4.3302 4.4354 4.4763 6.5936 6.5943 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 0.9882 0.8335 0.0041 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 15126 PWs) bands (ev): -75.1074 -75.1074 -44.7447 -44.7447 -43.5272 -43.5272 -43.4241 -43.4241 -43.0321 -43.0321 -7.1293 -7.1293 -6.0547 -6.0547 -0.4599 -0.4599 1.0039 1.0039 1.2995 1.2995 1.5549 1.5549 2.0402 2.0402 3.0100 3.0100 3.4246 3.4246 3.4956 3.4956 3.5829 3.5829 3.8653 3.8653 4.4568 4.4568 6.6524 6.6524 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2095 ( 15140 PWs) bands (ev): -75.1074 -75.1074 -44.7447 -44.7447 -43.5272 -43.5272 -43.4241 -43.4241 -43.0321 -43.0321 -7.1217 -7.1215 -6.0562 -6.0558 -0.6183 -0.6040 0.7851 0.8778 1.1951 1.2170 1.6784 1.8177 2.3147 2.4041 3.0379 3.0461 3.4683 3.5101 3.5410 3.5621 3.6448 3.6714 4.1224 4.1427 4.2574 4.2747 6.5458 6.5529 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 0.9944 0.9616 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.0000 ( 15148 PWs) bands (ev): -75.1074 -75.1074 -44.7447 -44.7446 -43.5272 -43.5271 -43.4240 -43.4239 -43.0322 -43.0322 -7.3238 -7.3223 -6.1385 -6.1377 0.1210 0.1695 0.6528 0.6904 1.1148 1.1434 1.9979 2.1062 2.2892 2.4391 2.9940 3.0142 3.3209 3.3755 3.4811 3.5481 3.9482 4.0395 4.2734 4.3055 4.6098 4.6543 7.4542 7.5364 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887 0.2095 ( 15131 PWs) bands (ev): -75.1074 -75.1074 -44.7447 -44.7446 -43.5272 -43.5271 -43.4240 -43.4239 -43.0322 -43.0322 -7.3007 -7.2990 -6.1734 -6.1732 -0.0158 0.0381 0.7651 0.8925 1.1100 1.2446 1.8141 1.9446 2.4496 2.5687 2.9680 3.0552 3.3945 3.4576 3.6750 3.7120 3.8949 3.9345 4.2304 4.2646 4.5218 4.5593 7.4541 7.4691 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 0.9503 0.5584 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811-0.0000 ( 15139 PWs) bands (ev): -75.1074 -75.1074 -44.7448 -44.7447 -43.5272 -43.5271 -43.4242 -43.4240 -43.0321 -43.0321 -7.1328 -7.1306 -6.0545 -6.0541 -0.2803 -0.2431 0.7565 0.7692 1.1834 1.2358 1.6697 1.7199 2.0694 2.0942 2.7103 2.7399 3.2909 3.3501 3.4694 3.4802 3.6842 3.7135 3.9095 3.9657 4.2468 4.3084 7.4973 7.5541 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 0.9068 0.5307 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811 0.2095 ( 15127 PWs) bands (ev): -75.1074 -75.1074 -44.7448 -44.7447 -43.5272 -43.5271 -43.4242 -43.4240 -43.0321 -43.0321 -7.1248 -7.1225 -6.0570 -6.0567 -0.4533 -0.3812 0.6204 0.7776 0.9842 1.1396 1.7367 1.9816 2.1591 2.3411 2.8210 2.9889 3.3111 3.3842 3.5742 3.6001 3.7194 3.7407 4.0061 4.0431 4.2768 4.3371 7.1860 7.2160 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 0.9998 0.4223 0.1332 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 15102 PWs) bands (ev): -75.1074 -75.1074 -44.7448 -44.7447 -43.5272 -43.5271 -43.4243 -43.4240 -43.0321 -43.0321 -7.0658 -7.0624 -6.0278 -6.0273 -0.1540 -0.0061 0.2211 0.3499 1.4926 1.5547 1.5591 1.6348 2.0715 2.1184 2.1956 2.2860 3.2208 3.2946 3.4541 3.4568 3.7042 3.7680 3.8795 3.9285 3.9785 4.0355 7.4048 7.4240 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 0.6906 0.0202 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.2095 ( 15114 PWs) bands (ev): -75.1074 -75.1074 -44.7448 -44.7447 -43.5272 -43.5271 -43.4243 -43.4240 -43.0321 -43.0321 -7.0643 -7.0609 -6.0172 -6.0171 -0.3794 -0.0782 0.0096 0.3849 1.0156 1.2058 1.6634 1.9919 2.1492 2.1597 2.6545 2.8827 3.2117 3.2854 3.5788 3.6453 3.7998 3.8471 3.9602 3.9775 4.0872 4.1136 7.6777 7.7154 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 0.9942 0.0020 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.1925 0.2095 ( 15126 PWs) bands (ev): -75.1074 -75.1074 -44.7446 -44.7446 -43.5271 -43.5270 -43.4237 -43.4237 -43.0322 -43.0322 -7.4604 -7.4592 -6.2843 -6.2842 0.4268 0.4399 0.8434 0.8675 1.3131 1.3281 1.8537 1.8869 2.8259 2.8658 3.1233 3.1254 3.5352 3.5843 3.9401 3.9402 4.2302 4.2601 4.4877 4.5200 4.8075 4.8126 6.8189 6.8422 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 0.9999 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 ( 15147 PWs) bands (ev): -75.1074 -75.1074 -44.7447 -44.7446 -43.5272 -43.5271 -43.4240 -43.4240 -43.0322 -43.0322 -7.2431 -7.2419 -6.1345 -6.1341 -0.2578 -0.2397 0.8289 0.8474 1.2497 1.2612 1.8036 1.8055 2.4707 2.4717 3.0453 3.0497 3.3986 3.4294 3.6984 3.7000 3.8323 3.8472 4.2360 4.2594 4.4364 4.4401 6.8136 6.8373 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 0.7744 0.7524 0.0002 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667-0.4811 0.2095 ( 15127 PWs) bands (ev): -75.1074 -75.1074 -44.7448 -44.7447 -43.5272 -43.5271 -43.4242 -43.4240 -43.0321 -43.0321 -7.1249 -7.1227 -6.0567 -6.0563 -0.4528 -0.3803 0.5967 0.7876 0.9528 1.1560 1.7794 1.8836 2.2202 2.4156 2.7983 2.9935 3.3342 3.4069 3.5603 3.6158 3.6724 3.7514 3.9776 4.0440 4.2744 4.3192 7.3187 7.3524 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 0.9993 0.9587 0.0651 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 3.7152 ev ! total energy = -257.74769518 Ry Harris-Foulkes estimate = -257.74769518 Ry estimated scf accuracy < 5.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -223.06270681 Ry hartree contribution = 115.37154737 Ry xc contribution = -35.34410908 Ry ewald contribution = -114.71190775 Ry smearing contrib. (-TS) = -0.00051891 Ry convergence has been achieved in 24 iterations Writing output data file LiMnTe2.save init_run : 6.91s CPU 25.79s WALL ( 1 calls) electrons : 138.60s CPU 142.30s WALL ( 1 calls) Called by init_run: wfcinit : 2.41s CPU 5.68s WALL ( 1 calls) potinit : 0.99s CPU 3.21s WALL ( 1 calls) Called by electrons: c_bands : 101.55s CPU 102.27s WALL ( 24 calls) sum_band : 26.92s CPU 27.64s WALL ( 24 calls) v_of_rho : 0.98s CPU 1.93s WALL ( 25 calls) v_h : 0.06s CPU 0.09s WALL ( 25 calls) v_xc : 0.91s CPU 1.38s WALL ( 25 calls) newd : 7.80s CPU 8.31s WALL ( 25 calls) mix_rho : 1.16s CPU 2.28s WALL ( 24 calls) Called by c_bands: init_us_2 : 0.41s CPU 0.59s WALL ( 833 calls) cegterg : 96.17s CPU 96.63s WALL ( 408 calls) Called by sum_band: sum_band:bec : 0.17s CPU 0.39s WALL ( 408 calls) addusdens : 4.50s CPU 4.57s WALL ( 24 calls) Called by *egterg: h_psi : 74.16s CPU 75.78s WALL ( 1288 calls) s_psi : 2.79s CPU 2.93s WALL ( 1288 calls) g_psi : 0.17s CPU 0.18s WALL ( 863 calls) cdiaghg : 6.95s CPU 7.31s WALL ( 1271 calls) cegterg:over : 5.04s CPU 4.74s WALL ( 863 calls) cegterg:upda : 1.48s CPU 1.81s WALL ( 863 calls) cegterg:last : 0.86s CPU 1.02s WALL ( 409 calls) Called by h_psi: h_psi:vloc : 66.60s CPU 67.36s WALL ( 1288 calls) h_psi:vnl : 7.33s CPU 8.11s WALL ( 1288 calls) add_vuspsi : 2.21s CPU 2.78s WALL ( 1288 calls) General routines calbec : 7.26s CPU 7.27s WALL ( 1696 calls) fft : 2.41s CPU 4.17s WALL ( 759 calls) ffts : 0.14s CPU 0.16s WALL ( 196 calls) fftw : 74.46s CPU 74.64s WALL ( 172248 calls) interpolate : 0.66s CPU 0.70s WALL ( 196 calls) Parallel routines fft_scatter : 45.38s CPU 45.20s WALL ( 173203 calls) PWSCF : 2m33.02s CPU 3m30.67s WALL This run was terminated on: 0:10:56 8Oct2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=