Program PWSCF v.5.1.1 starts on 31Jul2015 at 8: 8:27 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 17 13 4 1787 1174 182 Max 18 14 5 1822 1202 196 Sum 859 661 199 86903 57083 9053 bravais-lattice index = 14 lattice parameter (alat) = 7.6345 a.u. unit-cell volume = 1612.0428 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 76.00 number of Kohn-Sham states= 92 kinetic-energy cutoff = 41.0000 Ry charge density cutoff = 217.0000 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)= 7.634493 celldm(2)= 1.000000 celldm(3)= 4.183168 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 4.183168 ) 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 0.239053 ) 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.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d 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 1211 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 atomic species valence mass pseudopotential In 13.00 114.81800 In( 1.00) Se 6.00 78.96000 Se( 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= 10 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.0796844), wk = 0.0266667 k( 3) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0800000 k( 4) = ( 0.0000000 0.2309401 0.0796844), wk = 0.1600000 k( 5) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0800000 k( 6) = ( 0.0000000 0.4618802 0.0796844), wk = 0.1600000 k( 7) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0800000 k( 8) = ( 0.2000000 0.3464102 0.0796844), wk = 0.1600000 k( 9) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0800000 k( 10) = ( 0.2000000 0.5773503 0.0796844), wk = 0.1600000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0800000 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.1600000 k( 5) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0800000 k( 6) = ( 0.0000000 0.4000000 0.3333333), wk = 0.1600000 k( 7) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0800000 k( 8) = ( 0.2000000 0.2000000 0.3333333), wk = 0.1600000 k( 9) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0800000 k( 10) = ( 0.2000000 0.4000000 0.3333333), wk = 0.1600000 Dense grid: 86903 G-vectors FFT dimensions: ( 36, 36, 150) Smooth grid: 57083 G-vectors FFT dimensions: ( 32, 32, 135) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.41 Mb ( 294, 92) NL pseudopotentials 0.43 Mb ( 147, 192) Each V/rho on FFT grid 0.08 Mb ( 5184) Each G-vector array 0.01 Mb ( 1789) G-vector shells 0.01 Mb ( 856) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.65 Mb ( 294, 368) Each subspace H/S matrix 2.07 Mb ( 368, 368) Each matrix 0.54 Mb ( 192, 2, 92) Arrays for rho mixing 0.63 Mb ( 5184, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 75.98798, renormalised to 76.00000 Starting wfc are 104 randomized atomic wfcs total cpu time spent up to now is 60.4 secs per-process dynamical memory: 36.7 Mb Self-consistent Calculation iteration # 1 ecut= 41.00 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 = 4.32E-04, avg # of iterations = 2.5 total cpu time spent up to now is 77.1 secs total energy = -644.18174267 Ry Harris-Foulkes estimate = -644.29514884 Ry estimated scf accuracy < 0.30556384 Ry iteration # 2 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.02E-04, avg # of iterations = 2.0 total cpu time spent up to now is 83.6 secs total energy = -644.21671842 Ry Harris-Foulkes estimate = -644.23416476 Ry estimated scf accuracy < 0.07192339 Ry iteration # 3 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.46E-05, avg # of iterations = 3.3 total cpu time spent up to now is 90.7 secs total energy = -644.22032036 Ry Harris-Foulkes estimate = -644.22396084 Ry estimated scf accuracy < 0.02022400 Ry iteration # 4 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.66E-05, avg # of iterations = 3.5 total cpu time spent up to now is 97.4 secs total energy = -644.22197736 Ry Harris-Foulkes estimate = -644.22224210 Ry estimated scf accuracy < 0.00301046 Ry iteration # 5 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.96E-06, avg # of iterations = 5.1 total cpu time spent up to now is 107.5 secs total energy = -644.22237471 Ry Harris-Foulkes estimate = -644.22240944 Ry estimated scf accuracy < 0.00028762 Ry iteration # 6 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.78E-07, avg # of iterations = 1.6 total cpu time spent up to now is 113.0 secs total energy = -644.22235229 Ry Harris-Foulkes estimate = -644.22238896 Ry estimated scf accuracy < 0.00008704 Ry iteration # 7 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.15E-07, avg # of iterations = 2.0 total cpu time spent up to now is 120.2 secs total energy = -644.22237454 Ry Harris-Foulkes estimate = -644.22237828 Ry estimated scf accuracy < 0.00001292 Ry iteration # 8 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.70E-08, avg # of iterations = 2.0 total cpu time spent up to now is 126.2 secs total energy = -644.22237658 Ry Harris-Foulkes estimate = -644.22237630 Ry estimated scf accuracy < 0.00000121 Ry iteration # 9 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.60E-09, avg # of iterations = 2.4 total cpu time spent up to now is 133.0 secs total energy = -644.22237681 Ry Harris-Foulkes estimate = -644.22237685 Ry estimated scf accuracy < 0.00000019 Ry iteration # 10 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.48E-10, avg # of iterations = 2.0 total cpu time spent up to now is 139.9 secs total energy = -644.22237682 Ry Harris-Foulkes estimate = -644.22237684 Ry estimated scf accuracy < 0.00000006 Ry iteration # 11 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.66E-11, avg # of iterations = 2.0 total cpu time spent up to now is 146.2 secs total energy = -644.22237683 Ry Harris-Foulkes estimate = -644.22237683 Ry estimated scf accuracy < 0.00000001 Ry iteration # 12 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.35E-11, avg # of iterations = 2.1 total cpu time spent up to now is 153.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7151 PWs) bands (ev): -9.3344 -9.3344 -9.3331 -9.3331 -9.1023 -9.1023 -9.1012 -9.1012 -9.0736 -9.0736 -9.0725 -9.0725 -9.0320 -9.0320 -9.0309 -9.0309 -8.3522 -8.3522 -8.3511 -8.3511 -8.2811 -8.2811 -8.2799 -8.2799 -8.2342 -8.2342 -8.2331 -8.2331 -8.1428 -8.1428 -8.1417 -8.1417 -8.0259 -8.0259 -8.0190 -8.0190 -7.9778 -7.9778 -7.9767 -7.9767 -7.3338 -7.3338 -7.1953 -7.1953 -7.1109 -7.1109 -6.9644 -6.9644 -0.5089 -0.5089 -0.2999 -0.2999 2.1721 2.1721 2.8673 2.8673 4.5368 4.5368 4.5725 4.5725 4.6595 4.6595 4.7533 4.7533 4.8595 4.8595 4.8835 4.8835 4.9500 4.9500 4.9803 4.9803 5.0774 5.0774 6.0327 6.0327 6.6591 6.6591 7.5958 7.5958 8.1799 8.1799 8.1892 8.1892 9.8100 9.8100 9.8639 9.8639 10.1848 10.1848 10.2356 10.2357 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 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 0.0797 ( 7163 PWs) bands (ev): -9.3344 -9.3344 -9.3331 -9.3331 -9.1023 -9.1023 -9.1012 -9.1012 -9.0736 -9.0736 -9.0725 -9.0725 -9.0320 -9.0320 -9.0309 -9.0309 -8.3522 -8.3522 -8.3511 -8.3511 -8.2811 -8.2811 -8.2800 -8.2800 -8.2342 -8.2342 -8.2331 -8.2331 -8.1428 -8.1428 -8.1417 -8.1417 -8.0244 -8.0244 -8.0207 -8.0207 -7.9778 -7.9778 -7.9767 -7.9767 -7.3112 -7.3112 -7.2510 -7.2510 -7.0532 -7.0532 -6.9890 -6.9890 -0.4612 -0.4612 -0.3572 -0.3572 2.3238 2.3238 2.6622 2.6622 4.5850 4.5850 4.6070 4.6070 4.6641 4.6641 4.7314 4.7314 4.8721 4.8738 4.9086 4.9115 5.0204 5.0235 5.0613 5.0632 5.0887 5.0887 5.6182 5.6182 7.0198 7.0198 7.4317 7.4317 8.1831 8.1831 8.1936 8.1936 9.8231 9.8231 9.8500 9.8500 10.1971 10.1973 10.2225 10.2227 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 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 0.2309-0.0000 ( 7119 PWs) bands (ev): -9.3327 -9.3327 -9.3313 -9.3313 -9.1360 -9.1360 -9.1340 -9.1340 -9.0892 -9.0892 -9.0880 -9.0880 -9.0410 -9.0410 -9.0399 -9.0399 -8.4112 -8.4112 -8.4089 -8.4089 -8.3339 -8.3339 -8.3318 -8.3318 -8.2497 -8.2497 -8.2479 -8.2479 -8.1459 -8.1459 -8.1447 -8.1447 -8.0333 -8.0333 -8.0311 -8.0311 -7.9311 -7.9311 -7.9298 -7.9298 -6.9623 -6.9623 -6.8425 -6.8425 -6.7692 -6.7692 -6.6409 -6.6409 -0.3086 -0.3086 -0.1972 -0.1972 2.0852 2.0852 2.1662 2.1662 3.0868 3.0868 3.3141 3.3141 3.4283 3.4283 4.1666 4.1666 4.2794 4.2794 4.3982 4.3982 4.4674 4.4674 4.5823 4.5823 5.0944 5.0944 5.6472 5.6472 8.0934 8.0934 8.2995 8.2995 8.3732 8.3732 8.5813 8.5813 9.8972 9.8973 9.9411 9.9411 10.2765 10.2765 10.3574 10.3574 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 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 0.2309 0.0797 ( 7130 PWs) bands (ev): -9.3327 -9.3327 -9.3313 -9.3313 -9.1358 -9.1357 -9.1343 -9.1343 -9.0892 -9.0892 -9.0880 -9.0880 -9.0411 -9.0411 -9.0399 -9.0398 -8.4121 -8.4112 -8.4089 -8.4080 -8.3345 -8.3338 -8.3320 -8.3312 -8.2495 -8.2494 -8.2482 -8.2480 -8.1459 -8.1459 -8.1447 -8.1447 -8.0335 -8.0328 -8.0316 -8.0309 -7.9311 -7.9311 -7.9298 -7.9298 -6.9450 -6.9408 -6.8941 -6.8877 -6.7214 -6.7159 -6.6640 -6.6608 -0.2821 -0.2815 -0.2264 -0.2258 2.1044 2.1057 2.1453 2.1464 3.1186 3.1193 3.2065 3.2076 3.6334 3.6341 3.9651 3.9668 4.2944 4.2972 4.3510 4.3589 4.4964 4.5032 4.5570 4.5606 5.2879 5.2905 5.5469 5.5496 8.1012 8.1107 8.1781 8.1936 8.4738 8.5008 8.5557 8.5782 9.8889 9.8962 9.9311 9.9364 10.2946 10.2977 10.3358 10.3374 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 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 0.4619-0.0000 ( 7148 PWs) bands (ev): -9.3298 -9.3298 -9.3285 -9.3285 -9.2029 -9.2029 -9.2002 -9.2002 -9.1110 -9.1110 -9.1097 -9.1097 -9.0496 -9.0496 -9.0484 -9.0484 -8.4843 -8.4843 -8.4814 -8.4814 -8.3599 -8.3599 -8.3587 -8.3587 -8.2567 -8.2567 -8.2554 -8.2554 -8.1363 -8.1363 -8.1352 -8.1352 -8.0374 -8.0374 -8.0361 -8.0361 -7.8865 -7.8865 -7.8852 -7.8852 -6.2999 -6.2999 -6.2268 -6.2268 -6.1568 -6.1568 -6.0813 -6.0813 -0.4480 -0.4480 -0.3876 -0.3876 0.7527 0.7527 0.8599 0.8599 2.3155 2.3155 2.6961 2.6961 3.4586 3.4586 3.7040 3.7040 3.8044 3.8044 3.9256 3.9256 4.0859 4.0859 4.1158 4.1158 4.4333 4.4333 4.6659 4.6659 7.3911 7.3911 7.8271 7.8271 7.8908 7.8908 8.1596 8.1596 9.8977 9.8977 10.0163 10.0163 10.1286 10.1286 10.2372 10.2374 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 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 0.4619 0.0797 ( 7150 PWs) bands (ev): -9.3298 -9.3298 -9.3285 -9.3285 -9.2024 -9.2024 -9.2007 -9.2007 -9.1110 -9.1109 -9.1098 -9.1097 -9.0496 -9.0496 -9.0484 -9.0484 -8.4845 -8.4835 -8.4822 -8.4812 -8.3605 -8.3604 -8.3582 -8.3582 -8.2567 -8.2566 -8.2555 -8.2554 -8.1363 -8.1363 -8.1352 -8.1352 -8.0374 -8.0373 -8.0361 -8.0361 -7.8865 -7.8865 -7.8852 -7.8851 -6.2896 -6.2848 -6.2575 -6.2502 -6.1326 -6.1257 -6.0969 -6.0925 -0.4342 -0.4332 -0.4041 -0.4030 0.7785 0.7809 0.8321 0.8345 2.3878 2.3912 2.5703 2.5748 3.5795 3.5861 3.7084 3.7137 3.7824 3.7857 3.9480 3.9525 3.9965 4.0184 4.0615 4.0761 4.5046 4.5071 4.6316 4.6338 7.4303 7.4467 7.6345 7.6646 7.9982 8.0065 8.1949 8.2026 9.8103 9.8688 9.9575 10.0218 10.1168 10.2117 10.2606 10.2974 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 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 = 0.2000 0.3464-0.0000 ( 7158 PWs) bands (ev): -9.3375 -9.3361 -9.3212 -9.3199 -9.1947 -9.1921 -9.1764 -9.1732 -9.1374 -9.1357 -9.1000 -9.0989 -9.0472 -9.0460 -9.0223 -9.0212 -8.5105 -8.5055 -8.4370 -8.4347 -8.3921 -8.3906 -8.3461 -8.3444 -8.2875 -8.2862 -8.2026 -8.2015 -8.1459 -8.1447 -8.1286 -8.1274 -8.0676 -8.0657 -8.0239 -8.0228 -7.8985 -7.8971 -7.8921 -7.8908 -6.4524 -6.4323 -6.3614 -6.3433 -6.2908 -6.2859 -6.1971 -6.1915 -0.2766 -0.2613 -0.2454 -0.2308 1.1748 1.2196 1.2691 1.3144 2.5119 2.5144 2.9364 3.0127 3.0897 3.1848 3.1932 3.2134 3.3714 3.4195 3.5217 3.5382 3.6013 3.6219 4.2395 4.2952 4.9065 4.9233 4.9385 4.9576 8.3244 8.3570 8.3692 8.4129 8.6282 8.7256 8.8556 8.9704 9.1081 9.1783 9.7268 9.8796 10.6492 10.7544 10.7938 10.8051 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 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 = 0.2000 0.3464 0.0797 ( 7143 PWs) bands (ev): -9.3374 -9.3361 -9.3212 -9.3199 -9.1942 -9.1925 -9.1758 -9.1739 -9.1372 -9.1359 -9.1000 -9.0989 -9.0472 -9.0460 -9.0223 -9.0212 -8.5094 -8.5066 -8.4366 -8.4351 -8.3920 -8.3908 -8.3459 -8.3445 -8.2875 -8.2862 -8.2026 -8.2015 -8.1459 -8.1447 -8.1286 -8.1274 -8.0674 -8.0660 -8.0239 -8.0228 -7.8985 -7.8971 -7.8921 -7.8908 -6.4373 -6.4175 -6.3971 -6.3782 -6.2565 -6.2476 -6.2137 -6.2068 -0.2692 -0.2541 -0.2533 -0.2387 1.1988 1.2437 1.2460 1.2911 2.5806 2.5897 2.7747 2.8010 3.1176 3.1586 3.1710 3.1913 3.5170 3.5323 3.5673 3.5861 3.6938 3.7386 4.0626 4.1094 4.9285 4.9364 4.9535 4.9704 8.3356 8.3598 8.3728 8.4004 8.7060 8.7976 8.8162 8.9111 9.2064 9.3013 9.4934 9.6342 10.6914 10.7549 10.7737 10.8014 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 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 = 0.2000 0.5774-0.0000 ( 7156 PWs) bands (ev): -9.3377 -9.3364 -9.3132 -9.3119 -9.2269 -9.2251 -9.2080 -9.2060 -9.1645 -9.1631 -9.1110 -9.1098 -9.0373 -9.0362 -9.0129 -9.0118 -8.5543 -8.5517 -8.4555 -8.4540 -8.4146 -8.4133 -8.3505 -8.3489 -8.2958 -8.2946 -8.1838 -8.1826 -8.1404 -8.1392 -8.1201 -8.1189 -8.0796 -8.0783 -8.0254 -8.0243 -7.8829 -7.8815 -7.8732 -7.8719 -6.0698 -6.0466 -6.0354 -6.0127 -5.9397 -5.9337 -5.9050 -5.8991 -0.4674 -0.4569 -0.4299 -0.4184 0.6252 0.6655 0.6942 0.7396 2.3183 2.3442 2.3904 2.4161 2.8313 2.8901 2.9741 3.0283 3.1157 3.1513 3.3766 3.3990 3.8815 3.9209 4.1569 4.1720 4.1903 4.2072 4.2186 4.2573 7.8505 7.8676 8.0061 8.0071 8.5794 8.6910 8.7353 8.8581 9.2179 9.3270 9.5707 9.6883 10.5266 10.5599 10.6605 10.7146 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 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 = 0.2000 0.5774 0.0797 ( 7150 PWs) bands (ev): -9.3377 -9.3364 -9.3132 -9.3119 -9.2267 -9.2253 -9.2077 -9.2062 -9.1644 -9.1632 -9.1110 -9.1098 -9.0373 -9.0362 -9.0129 -9.0117 -8.5539 -8.5521 -8.4554 -8.4541 -8.4145 -8.4133 -8.3504 -8.3490 -8.2958 -8.2946 -8.1838 -8.1826 -8.1404 -8.1392 -8.1201 -8.1189 -8.0795 -8.0784 -8.0254 -8.0242 -7.8829 -7.8815 -7.8732 -7.8719 -6.0627 -6.0459 -6.0398 -6.0233 -5.9293 -5.9228 -5.9122 -5.9060 -0.4647 -0.4595 -0.4270 -0.4212 0.6344 0.6548 0.7046 0.7276 2.3362 2.3608 2.3749 2.3996 2.8624 2.9146 2.9406 2.9902 3.1800 3.2127 3.3139 3.3436 3.8937 3.9039 4.0199 4.0346 4.2585 4.2954 4.3093 4.3158 7.8743 7.8906 7.9463 7.9589 8.5790 8.6649 8.7073 8.8106 9.3559 9.4388 9.5293 9.6066 10.5653 10.6363 10.6743 10.7439 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 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 6.3352 ev ! total energy = -644.22237684 Ry Harris-Foulkes estimate = -644.22237684 Ry estimated scf accuracy < 1.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -308.57922044 Ry hartree contribution = 202.66128385 Ry xc contribution = -210.65869736 Ry ewald contribution = -327.64574289 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 12 iterations Writing output data file InSe.save init_run : 5.91s CPU 23.93s WALL ( 1 calls) electrons : 89.04s CPU 92.99s WALL ( 1 calls) Called by init_run: wfcinit : 2.05s CPU 3.30s WALL ( 1 calls) potinit : 0.75s CPU 2.92s WALL ( 1 calls) Called by electrons: c_bands : 73.98s CPU 75.12s WALL ( 13 calls) sum_band : 10.45s CPU 11.12s WALL ( 13 calls) v_of_rho : 0.47s CPU 1.57s WALL ( 13 calls) v_h : 0.02s CPU 0.06s WALL ( 13 calls) v_xc : 0.44s CPU 1.02s WALL ( 13 calls) newd : 3.96s CPU 4.40s WALL ( 13 calls) mix_rho : 0.55s CPU 1.65s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.11s CPU 0.16s WALL ( 270 calls) cegterg : 71.29s CPU 72.16s WALL ( 130 calls) Called by sum_band: sum_band:bec : 1.12s CPU 1.16s WALL ( 130 calls) addusdens : 1.35s CPU 1.35s WALL ( 13 calls) Called by *egterg: h_psi : 32.93s CPU 33.97s WALL ( 475 calls) s_psi : 4.67s CPU 4.81s WALL ( 475 calls) g_psi : 0.07s CPU 0.21s WALL ( 335 calls) cdiaghg : 19.82s CPU 20.00s WALL ( 455 calls) cegterg:over : 6.59s CPU 6.53s WALL ( 335 calls) cegterg:upda : 1.56s CPU 1.62s WALL ( 335 calls) cegterg:last : 0.94s CPU 0.96s WALL ( 130 calls) Called by h_psi: h_psi:vloc : 23.69s CPU 23.99s WALL ( 475 calls) h_psi:vnl : 9.14s CPU 9.87s WALL ( 475 calls) add_vuspsi : 3.61s CPU 3.86s WALL ( 475 calls) General routines calbec : 7.78s CPU 8.16s WALL ( 605 calls) fft : 0.96s CPU 1.88s WALL ( 397 calls) ffts : 0.04s CPU 0.22s WALL ( 104 calls) fftw : 27.14s CPU 27.29s WALL ( 140880 calls) interpolate : 0.29s CPU 0.53s WALL ( 104 calls) Parallel routines fft_scatter : 21.28s CPU 21.48s WALL ( 141381 calls) PWSCF : 1m41.02s CPU 2m41.55s WALL This run was terminated on: 8:11: 6 31Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=