Program PWSCF v.5.1.1 starts on 9Oct2015 at 14:54:12 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 In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D 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 16 10 3 866 460 73 Max 17 11 4 880 487 84 Sum 769 511 151 41949 22741 3727 bravais-lattice index = 14 lattice parameter (alat) = 6.5007 a.u. unit-cell volume = 576.0883 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 3 number of electrons = 38.00 number of Kohn-Sham states= 46 kinetic-energy cutoff = 44.0000 Ry charge density cutoff = 265.0000 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)= 6.500657 celldm(2)= 1.000000 celldm(3)= 2.421512 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 2.421512 ) 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 0.412965 ) PseudoPot. # 1 for In read from file: /home/autes/Pseudo/In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 52ff8a85f9af3f41268f91f861ab85bf Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1241 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 Se read from file: /home/autes/Pseudo/Se_MT_PBE.UPF MD5 check sum: 8b5aa0a73ac3f20b8f2ba32420215307 Pseudo is Norm-conserving, Zval = 6.0 Generated using "atomic" code by A. Dal Corso (espresso distribution) Using radial grid of 1211 points, 3 beta functions with: l(1) = 0 l(2) = 1 l(3) = 1 PseudoPot. # 3 for Ta read from file: /home/autes/Pseudo/Ta.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: ce7a4fa75595c0f83f911fa846a48acf Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1273 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 In 13.00 114.81800 In( 1.00) Se 6.00 78.96000 Se( 1.00) Ta 13.00 180.94790 Ta( 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 [0,1,0] 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 [1,-1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 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 [2,1,0] cryst. s( 6) = ( 1 1 0 ) ( 0 -1 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 [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. 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 [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 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 -6 -5 -2 5 6 2C3 3 4 3s_v-3s_v 7 -7 3s_v-3s_v 8 -8 11 -12 -11 12 2S3 9 10 -E -1 -2C3 -3 -4 -2S3 -9 -10 Cartesian axes number of k points= 20 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0052083 k( 2) = ( 0.0000000 0.0000000 0.1376551), wk = 0.0104167 k( 3) = ( 0.0000000 0.1443376 -0.0000000), wk = 0.0312500 k( 4) = ( 0.0000000 0.1443376 0.1376551), wk = 0.0625000 k( 5) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0312500 k( 6) = ( 0.0000000 0.2886751 0.1376551), wk = 0.0625000 k( 7) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0312500 k( 8) = ( 0.0000000 0.4330127 0.1376551), wk = 0.0625000 k( 9) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0156250 k( 10) = ( 0.0000000 -0.5773503 0.1376551), wk = 0.0312500 k( 11) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0312500 k( 12) = ( 0.1250000 0.2165064 0.1376551), wk = 0.0625000 k( 13) = ( 0.1250000 0.3608439 -0.0000000), wk = 0.0625000 k( 14) = ( 0.1250000 0.3608439 0.1376551), wk = 0.1250000 k( 15) = ( 0.1250000 0.5051815 -0.0000000), wk = 0.0625000 k( 16) = ( 0.1250000 0.5051815 0.1376551), wk = 0.1250000 k( 17) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0312500 k( 18) = ( 0.2500000 0.4330127 0.1376551), wk = 0.0625000 k( 19) = ( 0.2500000 0.5773503 -0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 0.5773503 0.1376551), wk = 0.0625000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0052083 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0104167 k( 3) = ( 0.0000000 0.1250000 0.0000000), wk = 0.0312500 k( 4) = ( 0.0000000 0.1250000 0.3333333), wk = 0.0625000 k( 5) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0312500 k( 6) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0625000 k( 7) = ( 0.0000000 0.3750000 0.0000000), wk = 0.0312500 k( 8) = ( 0.0000000 0.3750000 0.3333333), wk = 0.0625000 k( 9) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0156250 k( 10) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0312500 k( 11) = ( 0.1250000 0.1250000 0.0000000), wk = 0.0312500 k( 12) = ( 0.1250000 0.1250000 0.3333333), wk = 0.0625000 k( 13) = ( 0.1250000 0.2500000 0.0000000), wk = 0.0625000 k( 14) = ( 0.1250000 0.2500000 0.3333333), wk = 0.1250000 k( 15) = ( 0.1250000 0.3750000 0.0000000), wk = 0.0625000 k( 16) = ( 0.1250000 0.3750000 0.3333333), wk = 0.1250000 k( 17) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0312500 k( 18) = ( 0.2500000 0.2500000 0.3333333), wk = 0.0625000 k( 19) = ( 0.2500000 0.3750000 0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 0.3750000 0.3333333), wk = 0.0625000 Dense grid: 41949 G-vectors FFT dimensions: ( 36, 36, 81) Smooth grid: 22741 G-vectors FFT dimensions: ( 27, 27, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.09 Mb ( 126, 46) NL pseudopotentials 0.08 Mb ( 63, 82) Each V/rho on FFT grid 0.04 Mb ( 2592) Each G-vector array 0.01 Mb ( 878) G-vector shells 0.00 Mb ( 387) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.35 Mb ( 126, 184) Each subspace H/S matrix 0.52 Mb ( 184, 184) Each matrix 0.12 Mb ( 82, 2, 46) Arrays for rho mixing 0.32 Mb ( 2592, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 37.99609, renormalised to 38.00000 Starting wfc are 54 randomized atomic wfcs total cpu time spent up to now is 42.2 secs per-process dynamical memory: 34.5 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.49E-04, avg # of iterations = 2.1 total cpu time spent up to now is 51.0 secs total energy = -318.68404339 Ry Harris-Foulkes estimate = -318.76113270 Ry estimated scf accuracy < 0.18127027 Ry iteration # 2 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.77E-04, avg # of iterations = 3.2 total cpu time spent up to now is 54.9 secs total energy = -318.69801542 Ry Harris-Foulkes estimate = -318.74922603 Ry estimated scf accuracy < 0.21253785 Ry iteration # 3 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.77E-04, avg # of iterations = 2.5 total cpu time spent up to now is 57.9 secs total energy = -318.72408532 Ry Harris-Foulkes estimate = -318.72723031 Ry estimated scf accuracy < 0.01663042 Ry iteration # 4 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.38E-05, avg # of iterations = 3.5 total cpu time spent up to now is 61.4 secs total energy = -318.72586376 Ry Harris-Foulkes estimate = -318.72600378 Ry estimated scf accuracy < 0.00248516 Ry iteration # 5 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.54E-06, avg # of iterations = 3.0 total cpu time spent up to now is 64.4 secs total energy = -318.72603209 Ry Harris-Foulkes estimate = -318.72603107 Ry estimated scf accuracy < 0.00026314 Ry iteration # 6 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.92E-07, avg # of iterations = 3.6 total cpu time spent up to now is 67.6 secs total energy = -318.72605283 Ry Harris-Foulkes estimate = -318.72605928 Ry estimated scf accuracy < 0.00002116 Ry iteration # 7 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.57E-08, avg # of iterations = 2.7 total cpu time spent up to now is 72.5 secs total energy = -318.72605651 Ry Harris-Foulkes estimate = -318.72605735 Ry estimated scf accuracy < 0.00000538 Ry iteration # 8 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.42E-08, avg # of iterations = 2.2 total cpu time spent up to now is 76.6 secs total energy = -318.72605744 Ry Harris-Foulkes estimate = -318.72605751 Ry estimated scf accuracy < 0.00000076 Ry iteration # 9 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.01E-09, avg # of iterations = 2.6 total cpu time spent up to now is 79.9 secs total energy = -318.72605759 Ry Harris-Foulkes estimate = -318.72605761 Ry estimated scf accuracy < 0.00000012 Ry iteration # 10 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.27E-10, avg # of iterations = 2.0 total cpu time spent up to now is 83.0 secs total energy = -318.72605760 Ry Harris-Foulkes estimate = -318.72605761 Ry estimated scf accuracy < 0.00000004 Ry iteration # 11 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.03E-10, avg # of iterations = 2.3 total cpu time spent up to now is 86.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2805 PWs) bands (ev): -56.7104 -56.7104 -29.6054 -29.6054 -20.9785 -20.9785 -20.8714 -20.8714 -4.4884 -4.4884 -3.8199 -3.8199 -3.6512 -3.6512 -2.9814 -2.9814 -2.9416 -2.9416 -2.9211 -2.9211 -2.7710 -2.7710 2.7000 2.7000 6.9907 6.9907 7.2244 7.2244 8.3171 8.3171 8.3419 8.3419 9.2868 9.2868 9.6046 9.6046 12.3554 12.3554 13.8063 13.8063 13.8855 13.8855 13.9896 13.9896 14.1751 14.1751 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1377 ( 2805 PWs) bands (ev): -56.7104 -56.7104 -29.6054 -29.6054 -20.9785 -20.9785 -20.8714 -20.8714 -4.3059 -4.3059 -3.8645 -3.8645 -3.8200 -3.8200 -3.2609 -3.2609 -2.9815 -2.9815 -2.9211 -2.9211 -2.4297 -2.4297 3.2785 3.2785 4.8643 4.8643 8.3222 8.3222 8.3290 8.3311 9.2483 9.2483 9.5741 9.5792 9.6726 9.6726 11.7314 11.7314 13.7269 13.7269 13.8603 13.9587 14.1282 14.1282 14.1541 14.2546 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.0000 ( 2820 PWs) bands (ev): -56.7091 -56.7091 -29.6116 -29.6116 -20.9824 -20.9824 -20.8983 -20.8983 -4.3813 -4.3813 -3.8130 -3.8130 -3.5989 -3.5989 -2.9715 -2.9715 -2.9322 -2.9322 -2.8970 -2.8970 -2.6824 -2.6824 2.9576 2.9576 7.1287 7.1287 7.2474 7.2474 7.6448 7.6448 8.4704 8.4704 8.9404 8.9404 9.2057 9.2057 11.7436 11.7436 13.5948 13.5948 13.8047 13.8047 14.1212 14.1212 14.4195 14.4195 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.1377 ( 2824 PWs) bands (ev): -56.7091 -56.7091 -29.6116 -29.6116 -20.9824 -20.9824 -20.8983 -20.8983 -4.2218 -4.2202 -3.8146 -3.8145 -3.7500 -3.7482 -3.2433 -3.2424 -2.9704 -2.9704 -2.9264 -2.9264 -2.3567 -2.3556 3.5085 3.5126 5.0407 5.0489 7.6389 7.6416 8.4747 8.4750 8.7236 8.7246 9.1027 9.1254 9.8298 9.8491 11.4279 11.4582 13.3359 13.4504 13.8264 13.8706 13.9285 14.0017 14.3201 14.3571 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 0.9995 0.9950 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 2836 PWs) bands (ev): -56.7059 -56.7059 -29.6264 -29.6264 -21.0129 -21.0129 -20.9404 -20.9404 -4.1855 -4.1855 -3.8005 -3.8005 -3.4532 -3.4532 -2.9776 -2.9776 -2.9124 -2.9124 -2.7008 -2.7008 -2.4689 -2.4689 3.6660 3.6660 6.3047 6.3047 6.8301 6.8301 7.9254 7.9254 8.1624 8.1624 8.4723 8.4723 8.8423 8.8423 10.6739 10.6739 13.5608 13.5608 13.7609 13.7609 14.0818 14.0818 15.0380 15.0381 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 k = 0.0000 0.2887 0.1377 ( 2848 PWs) bands (ev): -56.7059 -56.7059 -29.6265 -29.6265 -21.0130 -21.0130 -20.9404 -20.9404 -4.1086 -4.1050 -3.8008 -3.8007 -3.4239 -3.4225 -3.1339 -3.1269 -2.9694 -2.9693 -2.9057 -2.9056 -2.1590 -2.1540 4.1329 4.1503 5.4510 5.4948 6.3643 6.3816 7.6180 7.6358 8.4319 8.4346 8.8305 8.8359 9.8616 9.8661 10.6480 10.6902 13.1025 13.1653 13.6946 13.7277 14.1955 14.2622 14.9417 14.9526 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 k = 0.0000 0.4330-0.0000 ( 2848 PWs) bands (ev): -56.7027 -56.7027 -29.6413 -29.6413 -21.0738 -21.0738 -20.9500 -20.9500 -4.0734 -4.0734 -3.7933 -3.7933 -3.3277 -3.3277 -2.9993 -2.9993 -2.8651 -2.8651 -2.3190 -2.3190 -2.2318 -2.2318 4.4673 4.4673 5.2930 5.2930 6.2047 6.2047 7.7493 7.7493 7.9786 7.9786 8.5854 8.5854 9.0978 9.0978 10.3200 10.3200 12.1017 12.1017 13.7659 13.7659 14.2088 14.2088 14.5854 14.5854 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 k = 0.0000 0.4330 0.1377 ( 2844 PWs) bands (ev): -56.7027 -56.7027 -29.6413 -29.6413 -21.0738 -21.0738 -20.9501 -20.9501 -4.0522 -4.0480 -3.7933 -3.7931 -3.2887 -3.2883 -3.0007 -3.0003 -2.8653 -2.8648 -2.6890 -2.6707 -1.9266 -1.9124 4.7593 4.7883 5.3050 5.3528 5.8956 5.9092 6.8132 6.8194 7.9353 7.9364 9.1068 9.1211 9.7204 9.7450 10.3004 10.3199 12.4698 12.4800 13.6245 13.6576 13.9091 13.9504 15.1007 15.1292 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 k = 0.0000-0.5774 0.0000 ( 2854 PWs) bands (ev): -56.7014 -56.7014 -29.6476 -29.6476 -21.1018 -21.1018 -20.9508 -20.9508 -4.0440 -4.0440 -3.7918 -3.7918 -3.2891 -3.2891 -3.0086 -3.0086 -2.8428 -2.8428 -2.1426 -2.1426 -2.0739 -2.0739 4.4661 4.4661 5.3009 5.3009 5.8795 5.8795 7.6706 7.6706 7.8102 7.8102 9.0387 9.0387 9.2296 9.2296 9.9090 9.9090 11.4115 11.4115 13.9788 13.9788 14.3797 14.3797 14.6667 14.6667 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 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.1377 ( 2856 PWs) bands (ev): -56.7014 -56.7014 -29.6476 -29.6476 -21.1018 -21.1018 -20.9509 -20.9509 -4.0359 -4.0316 -3.7918 -3.7916 -3.2675 -3.2674 -3.0086 -3.0084 -2.8424 -2.8419 -2.4436 -2.4179 -1.8168 -1.7945 4.5732 4.5751 5.4687 5.5125 5.7626 5.8289 6.7641 6.7808 7.7567 7.7575 9.2024 9.2271 9.8049 9.8195 10.0566 10.0721 11.6865 11.7101 14.0335 14.0425 14.3879 14.4722 14.7457 14.8626 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 k = 0.1250 0.2165-0.0000 ( 2821 PWs) bands (ev): -56.7068 -56.7068 -29.6228 -29.6212 -20.9977 -20.9971 -20.9380 -20.9315 -4.2360 -4.2305 -3.8028 -3.8028 -3.5000 -3.4930 -2.9701 -2.9701 -2.9272 -2.9267 -2.7777 -2.7709 -2.5335 -2.5315 3.4391 3.4509 6.6985 6.7343 7.0145 7.0268 7.7174 7.7175 7.9913 8.1571 8.4885 8.6692 8.8104 9.0753 10.9186 11.0305 13.3376 13.4679 13.4800 13.6907 14.3078 14.4352 14.9834 15.1097 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 k = 0.1250 0.2165 0.1377 ( 2829 PWs) bands (ev): -56.7068 -56.7068 -29.6228 -29.6213 -20.9978 -20.9972 -20.9380 -20.9315 -4.1330 -4.1294 -3.8034 -3.8032 -3.5188 -3.5049 -3.1865 -3.1818 -2.9639 -2.9638 -2.9204 -2.9202 -2.2201 -2.2167 3.9398 3.9544 5.3541 5.3771 6.7343 6.7727 7.8761 8.0310 8.4346 8.4993 8.6669 8.6943 9.9195 9.9719 10.8621 10.9939 13.0411 13.0675 13.5849 13.6553 14.0423 14.1775 14.9100 15.0178 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 k = 0.1250 0.3608-0.0000 ( 2836 PWs) bands (ev): -56.7036 -56.7036 -29.6387 -29.6350 -21.0514 -21.0408 -20.9594 -20.9558 -4.1025 -4.0961 -3.7911 -3.7910 -3.3660 -3.3539 -2.9853 -2.9850 -2.8929 -2.8923 -2.4744 -2.4376 -2.3071 -2.3008 4.2433 4.2836 5.7002 5.7232 6.5618 6.6050 7.2840 7.3307 8.2249 8.3392 8.4507 8.4777 8.6502 8.7154 10.3310 10.5164 13.1802 13.2237 13.6389 13.8653 13.8717 14.0494 14.4664 14.6487 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 k = 0.1250 0.3608 0.1377 ( 2839 PWs) bands (ev): -56.7036 -56.7036 -29.6387 -29.6350 -21.0514 -21.0407 -20.9594 -20.9558 -4.0650 -4.0613 -3.7913 -3.7911 -3.3140 -3.3060 -2.9926 -2.9901 -2.9012 -2.8959 -2.8464 -2.8107 -1.9988 -1.9894 4.6519 4.6927 5.6275 5.6992 5.8942 5.9324 6.8192 6.9270 8.0225 8.1274 8.4790 8.6105 9.8946 9.9375 10.4003 10.5888 13.0439 13.1382 13.4876 13.5276 14.0179 14.0784 14.4100 14.4958 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 k = 0.1250 0.5052-0.0000 ( 2851 PWs) bands (ev): -56.7014 -56.7013 -29.6501 -29.6448 -21.1000 -21.0802 -20.9632 -20.9632 -4.0461 -4.0408 -3.7851 -3.7849 -3.2957 -3.2846 -2.9992 -2.9989 -2.8608 -2.8603 -2.1538 -2.1344 -2.1024 -2.0577 4.7110 4.7223 5.2992 5.3091 5.9171 5.9747 7.3411 7.3618 7.9174 7.9263 8.2822 8.3129 9.2198 9.2469 10.3772 10.4351 11.5312 11.6822 13.9260 14.1250 14.2098 14.5054 14.5839 14.6466 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 0.4844 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052 0.1377 ( 2838 PWs) bands (ev): -56.7013 -56.7013 -29.6500 -29.6447 -21.1000 -21.0802 -20.9631 -20.9630 -4.0343 -4.0306 -3.7851 -3.7848 -3.2697 -3.2659 -2.9993 -2.9991 -2.8604 -2.8599 -2.4763 -2.3994 -1.8164 -1.7975 4.8435 4.8795 5.4795 5.5076 5.8152 5.8770 6.6117 6.6691 7.6552 7.7532 8.2536 8.4022 9.9478 9.9937 10.4777 10.6604 11.8324 11.9343 13.6778 13.7560 14.1684 14.2158 14.3038 14.4330 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 k = 0.2500 0.4330-0.0000 ( 2847 PWs) bands (ev): -56.7014 -56.7013 -29.6511 -29.6436 -21.0915 -21.0590 -20.9810 -20.9764 -4.0467 -4.0392 -3.7782 -3.7779 -3.2992 -3.2834 -2.9854 -2.9851 -2.8831 -2.8824 -2.1696 -2.1279 -2.1067 -2.0589 4.9121 5.0021 5.3943 5.4925 5.9848 6.0902 7.0525 7.1172 7.2884 7.5159 8.0856 8.2544 9.2627 9.2768 10.5699 10.7562 12.4176 12.4243 13.1998 13.2037 13.8907 13.9905 14.2526 14.2673 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 k = 0.2500 0.4330 0.1377 ( 2833 PWs) bands (ev): -56.7013 -56.7013 -29.6510 -29.6435 -21.0914 -21.0589 -20.9809 -20.9763 -4.0326 -4.0298 -3.7783 -3.7779 -3.2711 -3.2656 -2.9859 -2.9855 -2.8826 -2.8820 -2.4974 -2.3924 -1.8158 -1.8006 5.2102 5.2740 5.5031 5.5795 5.8896 5.9994 6.3633 6.4139 7.3425 7.5983 7.7126 7.9605 10.0402 10.0994 10.7216 10.9653 12.4906 12.6365 12.9443 13.1767 13.5030 13.6670 14.2270 14.3231 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 k = 0.2500 0.5774-0.0000 ( 2855 PWs) bands (ev): -56.7004 -56.7004 -29.6562 -29.6472 -21.1085 -21.0635 -20.9944 -20.9830 -4.0292 -4.0218 -3.7720 -3.7716 -3.2771 -3.2612 -2.9841 -2.9840 -2.8811 -2.8805 -2.0458 -2.0436 -1.9938 -1.8689 5.2083 5.2819 5.4610 5.4933 5.6855 5.7653 6.7307 6.9024 7.3084 7.3647 7.7205 7.8583 10.1597 10.2331 10.5949 10.6728 11.5686 11.7791 12.5424 12.5582 13.2692 13.3732 14.3053 14.3552 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 0.0570 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774 0.1377 ( 2839 PWs) bands (ev): -56.7004 -56.7004 -29.6561 -29.6471 -21.1084 -21.0635 -20.9943 -20.9829 -4.0214 -4.0189 -3.7720 -3.7715 -3.2588 -3.2540 -2.9842 -2.9840 -2.8810 -2.8804 -2.3272 -2.1945 -1.7304 -1.7112 5.2955 5.4097 5.5777 5.6769 5.7023 5.8041 6.7291 6.7392 6.8051 7.0208 7.3621 7.5882 10.5583 10.6483 11.1339 11.2747 11.5308 11.7166 12.5144 12.6339 13.1606 13.2888 14.5149 14.8182 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 0.4927 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 11.5304 ev ! total energy = -318.72605761 Ry Harris-Foulkes estimate = -318.72605761 Ry estimated scf accuracy < 2.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -83.22125795 Ry hartree contribution = 63.11497853 Ry xc contribution = -95.54983800 Ry ewald contribution = -203.06984445 Ry smearing contrib. (-TS) = -0.00009574 Ry convergence has been achieved in 11 iterations Writing output data file TaInSe2.save init_run : 6.96s CPU 18.04s WALL ( 1 calls) electrons : 42.46s CPU 44.13s WALL ( 1 calls) Called by init_run: wfcinit : 1.08s CPU 1.98s WALL ( 1 calls) potinit : 0.40s CPU 1.68s WALL ( 1 calls) Called by electrons: c_bands : 34.58s CPU 34.91s WALL ( 12 calls) sum_band : 5.59s CPU 5.72s WALL ( 12 calls) v_of_rho : 0.23s CPU 0.76s WALL ( 12 calls) v_h : 0.05s CPU 0.05s WALL ( 12 calls) v_xc : 0.17s CPU 0.51s WALL ( 12 calls) newd : 1.74s CPU 1.92s WALL ( 12 calls) mix_rho : 0.58s CPU 1.12s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.11s WALL ( 500 calls) cegterg : 33.13s CPU 33.26s WALL ( 240 calls) Called by sum_band: sum_band:bec : 0.32s CPU 0.44s WALL ( 240 calls) addusdens : 0.54s CPU 0.55s WALL ( 12 calls) Called by *egterg: h_psi : 18.24s CPU 19.27s WALL ( 920 calls) s_psi : 1.31s CPU 1.34s WALL ( 920 calls) g_psi : 0.03s CPU 0.03s WALL ( 660 calls) cdiaghg : 7.70s CPU 7.63s WALL ( 880 calls) cegterg:over : 2.87s CPU 2.68s WALL ( 660 calls) cegterg:upda : 0.17s CPU 0.35s WALL ( 660 calls) cegterg:last : 0.11s CPU 0.18s WALL ( 240 calls) Called by h_psi: h_psi:vloc : 15.33s CPU 15.61s WALL ( 920 calls) h_psi:vnl : 2.89s CPU 3.62s WALL ( 920 calls) add_vuspsi : 0.73s CPU 1.03s WALL ( 920 calls) General routines calbec : 2.96s CPU 3.27s WALL ( 1160 calls) fft : 0.86s CPU 2.44s WALL ( 366 calls) ffts : 0.05s CPU 0.04s WALL ( 96 calls) fftw : 18.31s CPU 18.40s WALL ( 128880 calls) interpolate : 0.23s CPU 0.25s WALL ( 96 calls) Parallel routines fft_scatter : 13.78s CPU 13.84s WALL ( 129342 calls) PWSCF : 0m56.60s CPU 1m30.00s WALL This run was terminated on: 14:55:41 9Oct2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=