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 Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 5D renormalized 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 35 29 8 808 633 101 Max 36 30 9 811 647 106 Sum 1261 1069 313 29123 23049 3719 bravais-lattice index = 14 lattice parameter (alat) = 9.2735 a.u. unit-cell volume = 563.9167 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 20.00 number of Kohn-Sham states= 28 kinetic-energy cutoff = 45.0000 Ry charge density cutoff = 211.0000 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)= 9.273492 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 Tl read from file: /users/gautes/Pseudo/Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: cd969aa200d2b9b89aab382fbbb9d684 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 1281 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 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 atomic species valence mass pseudopotential Tl 13.00 204.38330 Tl( 1.00) I 7.00 126.90450 I( 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: 29123 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 23049 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.07 Mb ( 166, 28) NL pseudopotentials 0.09 Mb ( 83, 68) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 811) G-vector shells 0.00 Mb ( 257) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.28 Mb ( 166, 112) Each subspace H/S matrix 0.01 Mb ( 28, 28) Each matrix 0.06 Mb ( 68, 2, 28) Arrays for rho mixing 0.49 Mb ( 4050, 8) Initial potential from superposition of free atoms starting charge 19.99794, renormalised to 20.00000 Starting wfc are 26 randomized atomic wfcs + 2 random wfc total cpu time spent up to now is 3.4 secs per-process dynamical memory: 27.6 Mb Self-consistent Calculation iteration # 1 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.66E-04, avg # of iterations = 2.8 total cpu time spent up to now is 6.3 secs total energy = -149.93977632 Ry Harris-Foulkes estimate = -149.96270315 Ry estimated scf accuracy < 0.03293970 Ry iteration # 2 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.65E-04, avg # of iterations = 2.4 total cpu time spent up to now is 7.8 secs total energy = -149.94903087 Ry Harris-Foulkes estimate = -149.95642575 Ry estimated scf accuracy < 0.01286302 Ry iteration # 3 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.43E-05, avg # of iterations = 2.0 total cpu time spent up to now is 9.1 secs total energy = -149.95205083 Ry Harris-Foulkes estimate = -149.95201907 Ry estimated scf accuracy < 0.00016022 Ry iteration # 4 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.01E-07, avg # of iterations = 5.3 total cpu time spent up to now is 11.3 secs total energy = -149.95211165 Ry Harris-Foulkes estimate = -149.95211105 Ry estimated scf accuracy < 0.00000383 Ry iteration # 5 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.92E-08, avg # of iterations = 2.0 total cpu time spent up to now is 12.7 secs total energy = -149.95211273 Ry Harris-Foulkes estimate = -149.95211249 Ry estimated scf accuracy < 0.00000023 Ry iteration # 6 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.17E-09, avg # of iterations = 2.0 total cpu time spent up to now is 14.2 secs total energy = -149.95211280 Ry Harris-Foulkes estimate = -149.95211280 Ry estimated scf accuracy < 0.00000003 Ry iteration # 7 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.35E-10, avg # of iterations = 2.0 total cpu time spent up to now is 15.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2891 PWs) bands (ev): -7.7518 -7.7518 -7.2962 -7.2962 -7.2962 -7.2962 -5.1196 -5.1196 -5.1196 -5.1196 -5.1147 -5.1147 0.1328 0.1328 2.0506 2.0506 3.1050 3.1050 3.1050 3.1050 8.2247 8.2247 10.1301 10.1301 10.1301 10.1301 11.0570 11.0570 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2041 ( 2836 PWs) bands (ev): -7.6863 -7.6863 -7.2973 -7.2973 -7.2950 -7.2950 -5.1269 -5.1269 -5.1186 -5.1186 -5.1114 -5.1114 -0.2863 -0.2863 2.2242 2.2242 3.1347 3.1347 3.3978 3.3978 7.5420 7.5420 8.8402 8.8402 9.2501 9.2501 11.0383 11.0383 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4082 ( 2899 PWs) bands (ev): -7.5469 -7.5469 -7.2997 -7.2997 -7.2927 -7.2927 -5.1418 -5.1418 -5.1165 -5.1165 -5.1051 -5.1051 -0.9276 -0.9276 2.4237 2.4237 3.2044 3.2044 3.9871 3.9871 6.4611 6.4611 7.6325 7.6325 8.2388 8.2388 11.5870 11.5870 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.6124 ( 2884 PWs) bands (ev): -7.4721 -7.4721 -7.3009 -7.3009 -7.2917 -7.2917 -5.1493 -5.1493 -5.1154 -5.1154 -5.1022 -5.1022 -1.2017 -1.2017 2.5050 2.5050 3.2456 3.2456 4.3290 4.3290 5.9277 5.9277 7.1956 7.1956 7.8530 7.8530 12.6412 12.6413 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.0680 ( 2836 PWs) bands (ev): -7.6863 -7.6863 -7.2973 -7.2973 -7.2950 -7.2950 -5.1269 -5.1269 -5.1186 -5.1186 -5.1114 -5.1114 -0.2863 -0.2863 2.2242 2.2242 3.1347 3.1347 3.3978 3.3978 7.5420 7.5420 8.8402 8.8402 9.2501 9.2501 11.0383 11.0383 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.1361 ( 2862 PWs) bands (ev): -7.6846 -7.6846 -7.2950 -7.2950 -7.2806 -7.2806 -5.1216 -5.1216 -5.1187 -5.1187 -5.1088 -5.1088 -0.2843 -0.2843 2.0917 2.0917 2.9246 2.9246 3.5578 3.5578 7.2877 7.2877 8.9787 8.9787 9.8228 9.8228 10.2085 10.2085 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.3402 ( 2874 PWs) bands (ev): -7.6225 -7.6225 -7.2945 -7.2945 -7.2357 -7.2357 -5.1245 -5.1245 -5.1093 -5.1093 -5.1005 -5.1005 -0.6711 -0.6711 2.1164 2.1164 2.8601 2.8601 3.5150 3.5150 7.0305 7.0305 8.3303 8.3303 9.0875 9.0875 10.4493 10.4493 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.6804 ( 2879 PWs) bands (ev): -7.5686 -7.5686 -7.2952 -7.2952 -7.1955 -7.1955 -5.1325 -5.1325 -5.1012 -5.1012 -5.0923 -5.0923 -1.0037 -1.0037 2.1490 2.1490 2.8032 2.8032 3.6319 3.6319 6.7805 6.7805 7.8724 7.8724 8.4830 8.4830 11.5048 11.5048 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.4763 ( 2877 PWs) bands (ev): -7.5637 -7.5637 -7.2964 -7.2964 -7.2196 -7.2196 -5.1366 -5.1366 -5.1047 -5.1047 -5.0948 -5.0948 -0.9664 -0.9664 2.0459 2.0459 2.9451 2.9451 3.9504 3.9504 6.4625 6.4625 7.6700 7.6700 8.7079 8.7079 12.0275 12.0275 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.2722 ( 2848 PWs) bands (ev): -7.6194 -7.6194 -7.2971 -7.2971 -7.2750 -7.2750 -5.1329 -5.1329 -5.1142 -5.1142 -5.1047 -5.1047 -0.6266 -0.6266 2.1327 2.1327 3.0640 3.0640 3.8309 3.8309 6.8235 6.8235 8.0191 8.0191 9.0823 9.0823 11.4922 11.4922 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.1361 ( 2899 PWs) bands (ev): -7.5469 -7.5469 -7.2997 -7.2997 -7.2927 -7.2927 -5.1418 -5.1418 -5.1165 -5.1165 -5.1051 -5.1051 -0.9276 -0.9276 2.4237 2.4237 3.2044 3.2044 3.9871 3.9871 6.4611 6.4611 7.6325 7.6325 8.2388 8.2388 11.5870 11.5870 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.0680 ( 2874 PWs) bands (ev): -7.6225 -7.6225 -7.2945 -7.2945 -7.2357 -7.2357 -5.1245 -5.1245 -5.1093 -5.1093 -5.1005 -5.1005 -0.6711 -0.6711 2.1164 2.1164 2.8601 2.8601 3.5150 3.5150 7.0305 7.0305 8.3303 8.3303 9.0875 9.0875 10.4493 10.4493 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.2722 ( 2854 PWs) bands (ev): -7.6770 -7.6770 -7.2926 -7.2926 -7.1377 -7.1377 -5.1191 -5.1191 -5.0936 -5.0936 -5.0620 -5.0620 -0.4398 -0.4398 1.7859 1.7859 2.5120 2.5120 2.5726 2.5726 8.0967 8.0967 9.0913 9.0913 9.3537 9.3537 10.0894 10.0894 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.7485 ( 2868 PWs) bands (ev): -7.6754 -7.6754 -7.2926 -7.2926 -7.0803 -7.0803 -5.1212 -5.1212 -5.0915 -5.0915 -5.0277 -5.0277 -0.4802 -0.4802 1.4623 1.4623 2.1493 2.1493 2.7307 2.7307 8.1874 8.1874 9.0816 9.0816 9.4515 9.4515 10.2065 10.2065 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.5443 ( 2894 PWs) bands (ev): -7.6289 -7.6289 -7.2944 -7.2944 -7.1108 -7.1108 -5.1275 -5.1275 -5.0968 -5.0968 -5.0485 -5.0485 -0.7476 -0.7476 1.4556 1.4556 2.4946 2.4946 3.3134 3.3134 7.2916 7.2916 8.4000 8.4000 9.2975 9.2975 11.3974 11.3974 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.3402 ( 2877 PWs) bands (ev): -7.5637 -7.5637 -7.2964 -7.2964 -7.2196 -7.2196 -5.1366 -5.1366 -5.1047 -5.1047 -5.0948 -5.0948 -0.9664 -0.9664 2.0459 2.0459 2.9451 2.9451 3.9504 3.9504 6.4625 6.4625 7.6700 7.6700 8.7079 8.7079 12.0275 12.0275 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2041 ( 2884 PWs) bands (ev): -7.4721 -7.4721 -7.3009 -7.3009 -7.2917 -7.2917 -5.1493 -5.1493 -5.1154 -5.1154 -5.1022 -5.1022 -1.2017 -1.2017 2.5050 2.5050 3.2456 3.2456 4.3290 4.3290 5.9277 5.9277 7.1956 7.1956 7.8530 7.8530 12.6412 12.6412 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.4082 ( 2879 PWs) bands (ev): -7.5686 -7.5686 -7.2952 -7.2952 -7.1955 -7.1955 -5.1325 -5.1325 -5.1012 -5.1012 -5.0923 -5.0923 -1.0037 -1.0037 2.1490 2.1490 2.8032 2.8032 3.6319 3.6319 6.7805 6.7805 7.8724 7.8724 8.4830 8.4830 11.5048 11.5048 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.6124 ( 2868 PWs) bands (ev): -7.6754 -7.6754 -7.2926 -7.2926 -7.0803 -7.0803 -5.1212 -5.1212 -5.0915 -5.0915 -5.0277 -5.0277 -0.4802 -0.4802 1.4623 1.4623 2.1493 2.1493 2.7307 2.7307 8.1874 8.1874 9.0816 9.0816 9.4515 9.4515 10.2065 10.2065 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.4082 ( 2874 PWs) bands (ev): -7.7151 -7.7151 -7.2914 -7.2914 -7.0363 -7.0363 -5.1194 -5.1194 -5.0852 -5.0852 -4.9908 -4.9908 -0.0444 -0.0444 1.0262 1.0262 1.8125 1.8125 2.4022 2.4022 8.9805 8.9805 9.0590 9.0590 9.9196 9.9196 10.4337 10.4337 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.2041 ( 2874 PWs) bands (ev): -7.6225 -7.6225 -7.2945 -7.2945 -7.2357 -7.2357 -5.1245 -5.1245 -5.1093 -5.1093 -5.1005 -5.1005 -0.6711 -0.6711 2.1164 2.1164 2.8601 2.8601 3.5150 3.5150 7.0305 7.0305 8.3303 8.3303 9.0875 9.0875 10.4493 10.4493 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.0000 ( 2848 PWs) bands (ev): -7.6194 -7.6194 -7.2971 -7.2971 -7.2750 -7.2750 -5.1329 -5.1329 -5.1142 -5.1142 -5.1047 -5.1047 -0.6266 -0.6266 2.1327 2.1327 3.0640 3.0640 3.8309 3.8309 6.8235 6.8235 8.0191 8.0191 9.0823 9.0823 11.4922 11.4922 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.8165 ( 2862 PWs) bands (ev): -7.6271 -7.6271 -7.2943 -7.2943 -7.1526 -7.1526 -5.1250 -5.1250 -5.1004 -5.1004 -5.0694 -5.0694 -0.7333 -0.7333 1.8010 1.8010 2.4455 2.4455 3.4095 3.4095 7.2602 7.2602 8.3838 8.3838 9.0993 9.0993 10.9829 10.9829 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.6124 ( 2882 PWs) bands (ev): -7.6289 -7.6289 -7.2944 -7.2944 -7.1108 -7.1108 -5.1263 -5.1263 -5.0987 -5.0987 -5.0477 -5.0477 -0.7534 -0.7534 1.6436 1.6436 2.1063 2.1063 3.5826 3.5826 7.0685 7.0685 8.7154 8.7154 9.1067 9.1067 11.8343 11.8343 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736 0.1361 ( 2879 PWs) bands (ev): -7.5686 -7.5686 -7.2952 -7.2952 -7.1955 -7.1955 -5.1325 -5.1325 -5.1012 -5.1012 -5.0923 -5.0923 -1.0037 -1.0037 2.1490 2.1490 2.8032 2.8032 3.6319 3.6319 6.7805 6.7805 7.8724 7.8724 8.4830 8.4830 11.5048 11.5048 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736 0.3402 ( 2877 PWs) bands (ev): -7.5637 -7.5637 -7.2964 -7.2964 -7.2196 -7.2196 -5.1366 -5.1366 -5.1047 -5.1047 -5.0948 -5.0948 -0.9664 -0.9664 2.0459 2.0459 2.9451 2.9451 3.9504 3.9504 6.4625 6.4625 7.6700 7.6700 8.7079 8.7079 12.0275 12.0275 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736 0.5443 ( 2862 PWs) bands (ev): -7.6271 -7.6271 -7.2943 -7.2943 -7.1526 -7.1526 -5.1250 -5.1250 -5.1004 -5.1004 -5.0694 -5.0694 -0.7333 -0.7333 1.8010 1.8010 2.4455 2.4455 3.4095 3.4095 7.2602 7.2602 8.3838 8.3838 9.0993 9.0993 10.9829 10.9829 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736-0.4763 ( 2868 PWs) bands (ev): -7.6754 -7.6754 -7.2926 -7.2926 -7.0803 -7.0803 -5.1212 -5.1212 -5.0915 -5.0915 -5.0277 -5.0277 -0.4802 -0.4802 1.4623 1.4623 2.1493 2.1493 2.7307 2.7307 8.1874 8.1874 9.0816 9.0816 9.4515 9.4515 10.2065 10.2065 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736-0.2722 ( 2874 PWs) bands (ev): -7.6745 -7.6745 -7.2930 -7.2930 -7.0612 -7.0612 -5.1219 -5.1219 -5.0936 -5.0936 -5.0127 -5.0127 -0.4270 -0.4270 1.2309 1.2309 1.8117 1.8117 3.1666 3.1666 7.7910 7.7910 9.1523 9.1523 9.5119 9.5119 10.9358 10.9358 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736-0.0680 ( 2882 PWs) bands (ev): -7.6289 -7.6289 -7.2944 -7.2944 -7.1108 -7.1108 -5.1263 -5.1263 -5.0987 -5.0987 -5.0477 -5.0477 -0.7534 -0.7534 1.6436 1.6436 2.1063 2.1063 3.5826 3.5826 7.0685 7.0685 8.7154 8.7154 9.1067 9.1067 11.8343 11.8343 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5774 0.0000 ( 2894 PWs) bands (ev): -7.6289 -7.6289 -7.2944 -7.2944 -7.1108 -7.1108 -5.1275 -5.1275 -5.0968 -5.0968 -5.0485 -5.0485 -0.7476 -0.7476 1.4556 1.4556 2.4946 2.4946 3.3134 3.3134 7.2916 7.2916 8.4000 8.4000 9.2975 9.2975 11.3974 11.3974 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5774 0.2041 ( 2882 PWs) bands (ev): -7.6289 -7.6289 -7.2944 -7.2944 -7.1108 -7.1108 -5.1263 -5.1263 -5.0987 -5.0987 -5.0477 -5.0477 -0.7534 -0.7534 1.6436 1.6436 2.1063 2.1063 3.5826 3.5826 7.0685 7.0685 8.7154 8.7154 9.1067 9.1067 11.8343 11.8343 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.0007 ev ! total energy = -149.95211280 Ry Harris-Foulkes estimate = -149.95211280 Ry estimated scf accuracy < 3.8E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -44.20991757 Ry hartree contribution = 33.51639216 Ry xc contribution = -47.92356127 Ry ewald contribution = -91.33502612 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 7 iterations Writing output data file TlI.save init_run : 0.55s CPU 0.60s WALL ( 1 calls) electrons : 12.00s CPU 14.36s WALL ( 1 calls) Called by init_run: wfcinit : 0.38s CPU 0.40s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 9.77s CPU 10.03s WALL ( 8 calls) sum_band : 1.93s CPU 1.97s WALL ( 8 calls) v_of_rho : 0.02s CPU 0.02s WALL ( 8 calls) v_h : 0.00s CPU 0.00s WALL ( 8 calls) v_xc : 0.02s CPU 0.02s WALL ( 8 calls) newd : 0.28s CPU 0.29s WALL ( 8 calls) mix_rho : 0.02s CPU 0.01s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.03s CPU 0.03s WALL ( 544 calls) cegterg : 9.31s CPU 9.52s WALL ( 256 calls) Called by sum_band: sum_band:bec : 0.50s CPU 0.51s WALL ( 256 calls) addusdens : 0.16s CPU 0.16s WALL ( 8 calls) Called by *egterg: h_psi : 6.60s CPU 6.73s WALL ( 1018 calls) s_psi : 0.22s CPU 0.20s WALL ( 1018 calls) g_psi : 0.01s CPU 0.01s WALL ( 730 calls) cdiaghg : 2.29s CPU 2.37s WALL ( 954 calls) cegterg:over : 0.18s CPU 0.19s WALL ( 730 calls) cegterg:upda : 0.17s CPU 0.14s WALL ( 730 calls) cegterg:last : 0.07s CPU 0.07s WALL ( 256 calls) cdiaghg:chol : 0.12s CPU 0.13s WALL ( 954 calls) cdiaghg:inve : 0.04s CPU 0.03s WALL ( 954 calls) cdiaghg:para : 0.17s CPU 0.17s WALL ( 1908 calls) Called by h_psi: h_psi:vloc : 6.19s CPU 6.27s WALL ( 1018 calls) h_psi:vnl : 0.40s CPU 0.46s WALL ( 1018 calls) add_vuspsi : 0.22s CPU 0.26s WALL ( 1018 calls) General routines calbec : 0.22s CPU 0.26s WALL ( 1274 calls) fft : 0.04s CPU 0.05s WALL ( 242 calls) ffts : 0.01s CPU 0.01s WALL ( 64 calls) fftw : 6.87s CPU 6.99s WALL ( 91708 calls) interpolate : 0.02s CPU 0.02s WALL ( 64 calls) Parallel routines fft_scatter : 2.50s CPU 2.54s WALL ( 92014 calls) PWSCF : 14.95s CPU 19.00s WALL This run was terminated on: 11:18:15 30Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=