Program PWSCF v.5.3.0 (svn rev. 11974) starts on 30Jan2017 at 11:17:56 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 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file I.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 57 31 9 1700 683 107 Max 58 32 11 1704 701 111 Sum 2053 1135 337 61239 24933 3943 bravais-lattice index = 14 lattice parameter (alat) = 9.6196 a.u. unit-cell volume = 629.4381 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 12.00 number of Kohn-Sham states= 20 kinetic-energy cutoff = 44.0000 Ry charge density cutoff = 321.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 9.619578 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 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) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for I read from file: /users/gautes/Pseudo/I.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 7c65668ffc3f6431347fa26e98076fd5 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1247 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 N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 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 I 7.00 126.90450 I( 1.00) N 5.00 14.00670 N( 1.00) 12 Sym. Ops., with 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( 1 -1 0 ) ( 1 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) = ( -1 1 0 ) ( -1 0 0 ) ( -1 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) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 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 [0,1,0] 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 [1,1,0] cryst. s( 6) = ( -1 1 0 ) ( 0 1 0 ) ( 0 1 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion 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 ) ( -1 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. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 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. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -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) = ( 0 1 0 ) ( 1 0 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) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 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_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 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 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 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -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 -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 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 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 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 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 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 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 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 32 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.2041241), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.4082483), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.6123724), wk = 0.0046296 k( 5) = ( 0.0000000 0.1924501 -0.0680414), wk = 0.0277778 k( 6) = ( 0.0000000 0.1924501 0.1360828), wk = 0.0277778 k( 7) = ( 0.0000000 0.1924501 0.3402069), wk = 0.0277778 k( 8) = ( 0.0000000 0.1924501 -0.6804138), wk = 0.0277778 k( 9) = ( 0.0000000 0.1924501 -0.4762897), wk = 0.0277778 k( 10) = ( 0.0000000 0.1924501 -0.2721655), wk = 0.0277778 k( 11) = ( 0.0000000 0.3849002 -0.1360828), wk = 0.0277778 k( 12) = ( 0.0000000 0.3849002 0.0680414), wk = 0.0277778 k( 13) = ( 0.0000000 0.3849002 0.2721655), wk = 0.0277778 k( 14) = ( 0.0000000 0.3849002 -0.7484552), wk = 0.0277778 k( 15) = ( 0.0000000 0.3849002 -0.5443311), wk = 0.0277778 k( 16) = ( 0.0000000 0.3849002 -0.3402069), wk = 0.0277778 k( 17) = ( 0.0000000 -0.5773503 0.2041241), wk = 0.0138889 k( 18) = ( 0.0000000 -0.5773503 0.4082483), wk = 0.0277778 k( 19) = ( 0.0000000 -0.5773503 0.6123724), wk = 0.0277778 k( 20) = ( 0.0000000 -0.5773503 -0.4082483), wk = 0.0138889 k( 21) = ( 0.1666667 0.2886751 -0.2041241), wk = 0.0555556 k( 22) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0277778 k( 23) = ( 0.1666667 0.2886751 -0.8164966), wk = 0.0555556 k( 24) = ( 0.1666667 0.2886751 -0.6123724), wk = 0.0277778 k( 25) = ( 0.1666667 -0.6735753 0.1360828), wk = 0.0555556 k( 26) = ( 0.1666667 -0.6735753 0.3402069), wk = 0.0555556 k( 27) = ( 0.1666667 -0.6735753 0.5443311), wk = 0.0555556 k( 28) = ( 0.1666667 -0.6735753 -0.4762897), wk = 0.0555556 k( 29) = ( 0.1666667 -0.6735753 -0.2721655), wk = 0.0555556 k( 30) = ( 0.1666667 -0.6735753 -0.0680414), wk = 0.0555556 k( 31) = ( 0.3333333 -0.5773503 0.0000000), wk = 0.0277778 k( 32) = ( 0.3333333 -0.5773503 0.2041241), wk = 0.0277778 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0046296 k( 5) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0277778 k( 6) = ( 0.0000000 0.1666667 0.1666667), wk = 0.0277778 k( 7) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0277778 k( 8) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0277778 k( 9) = ( 0.0000000 0.1666667 -0.3333333), wk = 0.0277778 k( 10) = ( 0.0000000 0.1666667 -0.1666667), wk = 0.0277778 k( 11) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0277778 k( 12) = ( 0.0000000 0.3333333 0.1666667), wk = 0.0277778 k( 13) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0277778 k( 14) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0277778 k( 15) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0277778 k( 16) = ( 0.0000000 0.3333333 -0.1666667), wk = 0.0277778 k( 17) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0138889 k( 18) = ( 0.0000000 -0.5000000 0.1666667), wk = 0.0277778 k( 19) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0277778 k( 20) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0138889 k( 21) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0555556 k( 22) = ( 0.1666667 0.3333333 0.1666667), wk = 0.0277778 k( 23) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.0555556 k( 24) = ( 0.1666667 0.3333333 -0.3333333), wk = 0.0277778 k( 25) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0555556 k( 26) = ( 0.1666667 -0.5000000 0.1666667), wk = 0.0555556 k( 27) = ( 0.1666667 -0.5000000 0.3333333), wk = 0.0555556 k( 28) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0555556 k( 29) = ( 0.1666667 -0.5000000 -0.3333333), wk = 0.0555556 k( 30) = ( 0.1666667 -0.5000000 -0.1666667), wk = 0.0555556 k( 31) = ( 0.3333333 -0.3333333 0.0000000), wk = 0.0277778 k( 32) = ( 0.3333333 -0.3333333 0.1666667), wk = 0.0277778 Dense grid: 61239 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 24933 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.05 Mb ( 178, 20) NL pseudopotentials 0.07 Mb ( 89, 48) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1701) G-vector shells 0.00 Mb ( 444) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.22 Mb ( 178, 80) Each subspace H/S matrix 0.01 Mb ( 20, 20) Each matrix 0.03 Mb ( 48, 2, 20) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 11.99991, renormalised to 12.00000 Starting wfc are 16 randomized atomic wfcs + 4 random wfc total cpu time spent up to now is 2.4 secs per-process dynamical memory: 24.2 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.8 total cpu time spent up to now is 4.2 secs total energy = -52.47005911 Ry Harris-Foulkes estimate = -53.35598529 Ry estimated scf accuracy < 1.07789034 Ry iteration # 2 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.98E-03, avg # of iterations = 2.4 total cpu time spent up to now is 5.6 secs total energy = -52.99282506 Ry Harris-Foulkes estimate = -55.14795493 Ry estimated scf accuracy < 6.55990150 Ry iteration # 3 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.98E-03, avg # of iterations = 2.9 total cpu time spent up to now is 6.9 secs total energy = -53.30727991 Ry Harris-Foulkes estimate = -53.49299330 Ry estimated scf accuracy < 1.04180525 Ry iteration # 4 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.68E-03, avg # of iterations = 1.0 total cpu time spent up to now is 7.9 secs total energy = -53.28601266 Ry Harris-Foulkes estimate = -53.33723903 Ry estimated scf accuracy < 0.32630352 Ry iteration # 5 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.72E-03, avg # of iterations = 1.0 total cpu time spent up to now is 8.9 secs total energy = -53.30672268 Ry Harris-Foulkes estimate = -53.30705145 Ry estimated scf accuracy < 0.00140782 Ry iteration # 6 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.17E-05, avg # of iterations = 5.0 total cpu time spent up to now is 10.6 secs total energy = -53.30844077 Ry Harris-Foulkes estimate = -53.30765062 Ry estimated scf accuracy < 0.00137133 Ry iteration # 7 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-05, avg # of iterations = 1.8 total cpu time spent up to now is 11.7 secs total energy = -53.30678405 Ry Harris-Foulkes estimate = -53.30994601 Ry estimated scf accuracy < 0.03655221 Ry iteration # 8 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-05, avg # of iterations = 1.8 total cpu time spent up to now is 12.8 secs total energy = -53.30714359 Ry Harris-Foulkes estimate = -53.30777865 Ry estimated scf accuracy < 0.00372852 Ry iteration # 9 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-05, avg # of iterations = 1.0 total cpu time spent up to now is 13.8 secs total energy = -53.30757839 Ry Harris-Foulkes estimate = -53.30762229 Ry estimated scf accuracy < 0.00113993 Ry iteration # 10 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.50E-06, avg # of iterations = 1.0 total cpu time spent up to now is 14.7 secs total energy = -53.30758899 Ry Harris-Foulkes estimate = -53.30758677 Ry estimated scf accuracy < 0.00048664 Ry iteration # 11 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.06E-06, avg # of iterations = 1.0 total cpu time spent up to now is 15.7 secs total energy = -53.30753054 Ry Harris-Foulkes estimate = -53.30758920 Ry estimated scf accuracy < 0.00052689 Ry iteration # 12 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.06E-06, avg # of iterations = 1.0 total cpu time spent up to now is 16.7 secs total energy = -53.30755948 Ry Harris-Foulkes estimate = -53.30755951 Ry estimated scf accuracy < 0.00000019 Ry iteration # 13 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.58E-09, avg # of iterations = 2.9 total cpu time spent up to now is 18.0 secs total energy = -53.30755961 Ry Harris-Foulkes estimate = -53.30755961 Ry estimated scf accuracy < 0.00000015 Ry iteration # 14 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-09, avg # of iterations = 1.0 total cpu time spent up to now is 19.0 secs total energy = -53.30755961 Ry Harris-Foulkes estimate = -53.30755961 Ry estimated scf accuracy < 0.00000002 Ry iteration # 15 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.98E-10, avg # of iterations = 1.1 total cpu time spent up to now is 20.0 secs total energy = -53.30755961 Ry Harris-Foulkes estimate = -53.30755961 Ry estimated scf accuracy < 0.00000002 Ry iteration # 16 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.26E-10, avg # of iterations = 1.0 total cpu time spent up to now is 21.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3119 PWs) bands (ev): -13.3597 -13.3597 -12.5310 -12.5310 -3.0103 -3.0103 -2.1920 -2.1920 -2.1920 -2.1920 -1.3332 -1.3332 -1.0078 -1.0078 -1.0078 -1.0078 4.3828 4.3828 7.1729 7.1838 occupation numbers 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 k = 0.0000 0.0000 0.2041 ( 3101 PWs) bands (ev): -13.3050 -13.3050 -12.5791 -12.5791 -3.0284 -3.0284 -2.1982 -2.1982 -2.1459 -2.1459 -1.4224 -1.4224 -1.1849 -1.1849 -1.1234 -1.1234 4.8757 4.8757 6.8906 6.8907 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3015 0.3015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4082 ( 3100 PWs) bands (ev): -13.1619 -13.1619 -12.7089 -12.7089 -3.0824 -3.0824 -2.1880 -2.1880 -2.0065 -2.0065 -1.5949 -1.5949 -1.4863 -1.4863 -1.3966 -1.3966 5.6052 5.6052 7.1611 7.1611 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 0.9793 0.9793 0.0608 0.0608 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.6124 ( 3100 PWs) bands (ev): -13.0362 -13.0362 -12.8280 -12.8280 -3.1197 -3.1197 -2.1596 -2.1596 -1.8495 -1.8495 -1.6796 -1.6796 -1.6288 -1.6288 -1.6181 -1.6181 5.7286 5.7286 7.9648 7.9653 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.0680 ( 3101 PWs) bands (ev): -13.3050 -13.3050 -12.5791 -12.5791 -3.0284 -3.0284 -2.1982 -2.1982 -2.1459 -2.1459 -1.4224 -1.4224 -1.1849 -1.1849 -1.1234 -1.1234 4.8757 4.8757 6.8906 6.8906 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3015 0.3015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.1361 ( 3103 PWs) bands (ev): -13.2905 -13.2905 -12.5891 -12.5891 -3.0650 -3.0650 -2.3040 -2.3040 -2.0816 -2.0816 -1.5889 -1.5889 -1.1587 -1.1587 -0.9634 -0.9634 5.0085 5.0085 6.5047 6.5047 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.3402 ( 3082 PWs) bands (ev): -13.1874 -13.1874 -12.6768 -12.6768 -3.1594 -3.1594 -2.3759 -2.3759 -2.2464 -2.2464 -1.5442 -1.5442 -1.2343 -1.2343 -1.0552 -1.0552 5.7289 5.7289 6.3626 6.3626 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.6804 ( 3101 PWs) bands (ev): -13.0526 -13.0526 -12.8005 -12.8005 -3.2361 -3.2361 -2.4572 -2.4572 -2.2437 -2.2437 -1.4982 -1.4982 -1.3341 -1.3341 -1.2213 -1.2213 5.9677 5.9677 7.2241 7.2241 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9913 0.9913 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.4763 ( 3104 PWs) bands (ev): -13.0863 -13.0863 -12.7712 -12.7712 -3.2054 -3.2054 -2.4319 -2.4319 -2.0314 -2.0314 -1.6308 -1.6308 -1.5741 -1.5741 -1.0582 -1.0582 6.0080 6.0080 7.0577 7.0577 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.2722 ( 3094 PWs) bands (ev): -13.2243 -13.2243 -12.6487 -12.6487 -3.0943 -3.0943 -2.3080 -2.3080 -1.9920 -1.9920 -1.5940 -1.5940 -1.5010 -1.5010 -1.0081 -1.0081 5.5034 5.5034 6.6113 6.6113 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 0.9929 0.9929 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.1361 ( 3100 PWs) bands (ev): -13.1619 -13.1619 -12.7089 -12.7089 -3.0824 -3.0824 -2.1880 -2.1880 -2.0065 -2.0065 -1.5949 -1.5949 -1.4863 -1.4863 -1.3966 -1.3966 5.6052 5.6052 7.1611 7.1611 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 0.9793 0.9793 0.0608 0.0608 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.0680 ( 3082 PWs) bands (ev): -13.1874 -13.1874 -12.6768 -12.6768 -3.1594 -3.1594 -2.3759 -2.3759 -2.2464 -2.2464 -1.5442 -1.5442 -1.2343 -1.2343 -1.0552 -1.0552 5.7289 5.7289 6.3626 6.3626 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.2722 ( 3090 PWs) bands (ev): -13.1511 -13.1511 -12.6932 -12.6932 -3.3402 -3.3402 -2.6390 -2.6390 -2.5120 -2.5120 -1.2818 -1.2818 -1.0090 -1.0090 -0.8714 -0.8714 5.7316 5.7316 6.1399 6.1399 occupation numbers 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 0.3849-0.7485 ( 3114 PWs) bands (ev): -13.0763 -13.0763 -12.7545 -12.7545 -3.4653 -3.4653 -2.7747 -2.7747 -2.5237 -2.5237 -1.2513 -1.2513 -0.9708 -0.9708 -0.8615 -0.8615 5.7830 5.7830 6.7803 6.7803 occupation numbers 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 0.3849-0.5443 ( 3106 PWs) bands (ev): -13.0289 -13.0289 -12.8085 -12.8085 -3.4031 -3.4031 -2.6927 -2.6927 -2.3511 -2.3511 -1.4437 -1.4437 -1.2513 -1.2513 -0.8436 -0.8436 6.2484 6.2484 7.1435 7.1435 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6739 0.6739 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.3402 ( 3104 PWs) bands (ev): -13.0863 -13.0863 -12.7712 -12.7712 -3.2054 -3.2054 -2.4319 -2.4319 -2.0314 -2.0314 -1.6308 -1.6308 -1.5741 -1.5741 -1.0582 -1.0582 6.0080 6.0080 7.0577 7.0577 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2041 ( 3100 PWs) bands (ev): -13.0362 -13.0362 -12.8280 -12.8280 -3.1197 -3.1197 -2.1596 -2.1596 -1.8495 -1.8495 -1.6796 -1.6796 -1.6288 -1.6288 -1.6181 -1.6181 5.7286 5.7286 7.9650 7.9659 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.4082 ( 3101 PWs) bands (ev): -13.0526 -13.0526 -12.8005 -12.8005 -3.2361 -3.2361 -2.4572 -2.4572 -2.2437 -2.2437 -1.4982 -1.4982 -1.3341 -1.3341 -1.2213 -1.2213 5.9677 5.9677 7.2241 7.2241 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9913 0.9913 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.6124 ( 3114 PWs) bands (ev): -13.0763 -13.0763 -12.7545 -12.7545 -3.4653 -3.4653 -2.7747 -2.7747 -2.5237 -2.5237 -1.2513 -1.2513 -0.9708 -0.9708 -0.8615 -0.8615 5.7830 5.7830 6.7803 6.7803 occupation numbers 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 = 0.0000-0.5774-0.4082 ( 3138 PWs) bands (ev): -13.0855 -13.0855 -12.7342 -12.7342 -3.5793 -3.5793 -2.8830 -2.8830 -2.6091 -2.6091 -1.1429 -1.1429 -0.8240 -0.8240 -0.7287 -0.7287 5.4522 5.4522 6.5416 6.5416 occupation numbers 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 = 0.1667 0.2887-0.2041 ( 3082 PWs) bands (ev): -13.1874 -13.1874 -12.6768 -12.6768 -3.1594 -3.1594 -2.3759 -2.3759 -2.2464 -2.2464 -1.5442 -1.5442 -1.2343 -1.2343 -1.0552 -1.0552 5.7289 5.7289 6.3626 6.3626 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.0000 ( 3094 PWs) bands (ev): -13.2243 -13.2243 -12.6487 -12.6487 -3.0943 -3.0943 -2.3080 -2.3080 -1.9920 -1.9920 -1.5940 -1.5940 -1.5010 -1.5010 -1.0081 -1.0081 5.5034 5.5034 6.6113 6.6113 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 0.9929 0.9929 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.8165 ( 3099 PWs) bands (ev): -13.0959 -13.0959 -12.7505 -12.7505 -3.3116 -3.3116 -2.6433 -2.6433 -2.2896 -2.2896 -1.4830 -1.4830 -1.2197 -1.2197 -0.9129 -0.9129 6.2329 6.2329 6.4627 6.4627 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9737 0.9737 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.6124 ( 3102 PWs) bands (ev): -13.0289 -13.0289 -12.8085 -12.8085 -3.3926 -3.3926 -2.7692 -2.7692 -2.2197 -2.2197 -1.6269 -1.6269 -1.0773 -1.0773 -0.8999 -0.8999 6.4008 6.4008 6.8702 6.8702 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736 0.1361 ( 3101 PWs) bands (ev): -13.0526 -13.0526 -12.8005 -12.8005 -3.2361 -3.2361 -2.4572 -2.4572 -2.2437 -2.2437 -1.4982 -1.4982 -1.3341 -1.3341 -1.2213 -1.2213 5.9677 5.9677 7.2241 7.2241 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9913 0.9913 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736 0.3402 ( 3104 PWs) bands (ev): -13.0863 -13.0863 -12.7712 -12.7712 -3.2054 -3.2054 -2.4319 -2.4319 -2.0314 -2.0314 -1.6308 -1.6308 -1.5741 -1.5741 -1.0582 -1.0582 6.0080 6.0080 7.0577 7.0577 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736 0.5443 ( 3099 PWs) bands (ev): -13.0959 -13.0959 -12.7505 -12.7505 -3.3116 -3.3116 -2.6433 -2.6433 -2.2896 -2.2896 -1.4830 -1.4830 -1.2197 -1.2197 -0.9129 -0.9129 6.2329 6.2329 6.4627 6.4627 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9737 0.9737 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736-0.4763 ( 3114 PWs) bands (ev): -13.0763 -13.0763 -12.7545 -12.7545 -3.4653 -3.4653 -2.7747 -2.7747 -2.5237 -2.5237 -1.2513 -1.2513 -0.9708 -0.9708 -0.8615 -0.8615 5.7830 5.7830 6.7803 6.7803 occupation numbers 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 = 0.1667-0.6736-0.2722 ( 3104 PWs) bands (ev): -13.0441 -13.0441 -12.7821 -12.7821 -3.5067 -3.5067 -2.8778 -2.8778 -2.4016 -2.4016 -1.4249 -1.4249 -0.9442 -0.9442 -0.7588 -0.7588 6.0284 6.0284 7.0896 7.0896 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3415 0.3415 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736-0.0680 ( 3102 PWs) bands (ev): -13.0289 -13.0289 -12.8085 -12.8085 -3.3926 -3.3926 -2.7692 -2.7692 -2.2197 -2.2197 -1.6269 -1.6269 -1.0773 -1.0773 -0.8999 -0.8999 6.4008 6.4008 6.8702 6.8702 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5774 0.0000 ( 3106 PWs) bands (ev): -13.0289 -13.0289 -12.8085 -12.8085 -3.4031 -3.4031 -2.6927 -2.6927 -2.3511 -2.3511 -1.4437 -1.4437 -1.2513 -1.2513 -0.8436 -0.8436 6.2484 6.2484 7.1435 7.1435 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6739 0.6739 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5774 0.2041 ( 3102 PWs) bands (ev): -13.0289 -13.0289 -12.8085 -12.8085 -3.3926 -3.3926 -2.7692 -2.7692 -2.2197 -2.2197 -1.6269 -1.6269 -1.0773 -1.0773 -0.8999 -0.8999 6.4008 6.4008 6.8702 6.8703 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is -1.4338 ev ! total energy = -53.30755961 Ry Harris-Foulkes estimate = -53.30755961 Ry estimated scf accuracy < 1.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -11.36372643 Ry hartree contribution = 9.27670705 Ry xc contribution = -20.67361413 Ry ewald contribution = -30.54666998 Ry smearing contrib. (-TS) = -0.00025611 Ry convergence has been achieved in 16 iterations Writing output data file IN.save init_run : 0.75s CPU 0.80s WALL ( 1 calls) electrons : 18.15s CPU 18.66s WALL ( 1 calls) Called by init_run: wfcinit : 0.36s CPU 0.37s WALL ( 1 calls) potinit : 0.01s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 14.10s CPU 14.51s WALL ( 16 calls) sum_band : 3.38s CPU 3.44s WALL ( 16 calls) v_of_rho : 0.08s CPU 0.08s WALL ( 17 calls) v_h : 0.01s CPU 0.01s WALL ( 17 calls) v_xc : 0.08s CPU 0.07s WALL ( 17 calls) newd : 0.52s CPU 0.53s WALL ( 17 calls) mix_rho : 0.06s CPU 0.05s WALL ( 16 calls) Called by c_bands: init_us_2 : 0.03s CPU 0.04s WALL ( 1056 calls) cegterg : 13.60s CPU 13.82s WALL ( 512 calls) Called by sum_band: sum_band:bec : 0.55s CPU 0.54s WALL ( 512 calls) addusdens : 0.39s CPU 0.40s WALL ( 16 calls) Called by *egterg: h_psi : 10.46s CPU 10.69s WALL ( 1624 calls) s_psi : 0.13s CPU 0.16s WALL ( 1624 calls) g_psi : 0.01s CPU 0.01s WALL ( 1080 calls) cdiaghg : 2.68s CPU 2.64s WALL ( 1592 calls) cegterg:over : 0.21s CPU 0.18s WALL ( 1080 calls) cegterg:upda : 0.12s CPU 0.15s WALL ( 1080 calls) cegterg:last : 0.10s CPU 0.08s WALL ( 512 calls) cdiaghg:chol : 0.18s CPU 0.16s WALL ( 1592 calls) cdiaghg:inve : 0.04s CPU 0.04s WALL ( 1592 calls) cdiaghg:para : 0.23s CPU 0.21s WALL ( 3184 calls) Called by h_psi: h_psi:vloc : 10.10s CPU 10.28s WALL ( 1624 calls) h_psi:vnl : 0.34s CPU 0.40s WALL ( 1624 calls) add_vuspsi : 0.17s CPU 0.20s WALL ( 1624 calls) General routines calbec : 0.23s CPU 0.26s WALL ( 2136 calls) fft : 0.15s CPU 0.16s WALL ( 511 calls) ffts : 0.03s CPU 0.02s WALL ( 132 calls) fftw : 11.46s CPU 11.70s WALL ( 116428 calls) interpolate : 0.07s CPU 0.07s WALL ( 132 calls) Parallel routines fft_scatter : 3.78s CPU 3.85s WALL ( 117071 calls) PWSCF : 20.63s CPU 22.14s WALL This run was terminated on: 11:18:18 30Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=