Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:22: 5 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 Sb.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 45 45 12 2511 2511 368 Max 46 46 13 2520 2520 375 Sum 1639 1639 451 90521 90521 13333 bravais-lattice index = 14 lattice parameter (alat) = 8.6172 a.u. unit-cell volume = 935.7235 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 50.00 number of Kohn-Sham states= 60 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 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)= 8.617151 celldm(2)= 1.000000 celldm(3)= 1.688596 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.688596 ) 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 0.592208 ) PseudoPot. # 1 for Mn read from file: /users/gautes/Pseudo/Mn.rel-pbe-oncvpsp.UPF MD5 check sum: d838f0974ec4eb0180564ac5264e0bcc Pseudo is Norm-conserving, Zval = 15.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1464 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 PseudoPot. # 2 for Sb read from file: /users/gautes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 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 1243 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. # 3 for Sr read from file: /users/gautes/Pseudo/Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 971034ad0a3914f6282d12395b0824f8 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1221 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 Mn 15.00 54.93800 Mn( 1.00) Sb 5.00 121.76000 Sb( 1.00) Sr 10.00 87.62000 Sr( 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 ) ( 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 [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) 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 ) ( 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. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 0 -1 0 ) ( 1 1 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. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 1 1 0 ) ( -1 0 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_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= 17 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.1974026), wk = 0.0185185 k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1924501 0.1974026), wk = 0.0555556 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3849002 0.1974026), wk = 0.0555556 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5773503 0.1974026), wk = 0.0555556 k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2886751 0.1974026), wk = 0.1111111 k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.4811252 0.1974026), wk = 0.1111111 k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.5773503 0.1974026), wk = 0.0370370 k( 15) = ( 0.0000000 0.1924501 -0.1974026), wk = 0.0555556 k( 16) = ( 0.0000000 0.3849002 -0.1974026), wk = 0.0555556 k( 17) = ( -0.1666667 0.4811252 -0.1974026), wk = 0.1111111 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0555556 k( 5) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0555556 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0555556 k( 9) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.1666667 0.3333333), wk = 0.1111111 k( 11) = ( 0.1666667 0.3333333 0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.3333333 0.3333333), wk = 0.1111111 k( 13) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 k( 15) = ( 0.0000000 0.1666667 -0.3333333), wk = 0.0555556 k( 16) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0555556 k( 17) = ( -0.1666667 0.5000000 -0.3333333), wk = 0.1111111 Dense grid: 90521 G-vectors FFT dimensions: ( 50, 50, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.59 Mb ( 646, 60) NL pseudopotentials 0.84 Mb ( 323, 170) Each V/rho on FFT grid 0.11 Mb ( 7500) Each G-vector array 0.02 Mb ( 2518) G-vector shells 0.01 Mb ( 1204) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.37 Mb ( 646, 240) Each subspace H/S matrix 0.05 Mb ( 60, 60) Each matrix 0.31 Mb ( 170, 2, 60) Arrays for rho mixing 0.92 Mb ( 7500, 8) Initial potential from superposition of free atoms starting charge 49.99019, renormalised to 50.00000 Starting wfc are 72 randomized atomic wfcs total cpu time spent up to now is 3.9 secs per-process dynamical memory: 54.0 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.2 total cpu time spent up to now is 8.7 secs total energy = -519.31008096 Ry Harris-Foulkes estimate = -519.72231104 Ry estimated scf accuracy < 0.55059329 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-03, avg # of iterations = 3.4 total cpu time spent up to now is 13.9 secs total energy = -518.08096656 Ry Harris-Foulkes estimate = -520.69914558 Ry estimated scf accuracy < 16.93136164 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-03, avg # of iterations = 4.8 total cpu time spent up to now is 19.4 secs total energy = -519.43526238 Ry Harris-Foulkes estimate = -519.76228995 Ry estimated scf accuracy < 1.94669379 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-03, avg # of iterations = 3.2 total cpu time spent up to now is 23.7 secs total energy = -519.59263909 Ry Harris-Foulkes estimate = -519.60909457 Ry estimated scf accuracy < 0.05848869 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.17E-04, avg # of iterations = 2.6 total cpu time spent up to now is 27.8 secs total energy = -519.59960776 Ry Harris-Foulkes estimate = -519.60074928 Ry estimated scf accuracy < 0.00527070 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-05, avg # of iterations = 3.1 total cpu time spent up to now is 31.9 secs total energy = -519.60019301 Ry Harris-Foulkes estimate = -519.60035680 Ry estimated scf accuracy < 0.00049549 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.91E-07, avg # of iterations = 3.7 total cpu time spent up to now is 36.5 secs total energy = -519.60032523 Ry Harris-Foulkes estimate = -519.60034635 Ry estimated scf accuracy < 0.00006365 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.27E-07, avg # of iterations = 2.1 total cpu time spent up to now is 40.1 secs total energy = -519.60033703 Ry Harris-Foulkes estimate = -519.60033775 Ry estimated scf accuracy < 0.00000319 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.38E-09, avg # of iterations = 3.8 total cpu time spent up to now is 44.8 secs total energy = -519.60033796 Ry Harris-Foulkes estimate = -519.60033801 Ry estimated scf accuracy < 0.00000017 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.47E-10, avg # of iterations = 2.4 total cpu time spent up to now is 48.9 secs total energy = -519.60033798 Ry Harris-Foulkes estimate = -519.60033799 Ry estimated scf accuracy < 0.00000003 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.87E-11, avg # of iterations = 2.3 total cpu time spent up to now is 52.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 11321 PWs) bands (ev): -70.9228 -70.9228 -70.9196 -70.9196 -40.7036 -40.7036 -40.6938 -40.6938 -39.5396 -39.5396 -39.5285 -39.5285 -39.4546 -39.4546 -39.4440 -39.4440 -28.0522 -28.0522 -10.8683 -10.8683 -9.7490 -9.7490 -9.7084 -9.7084 -2.4016 -2.4016 -1.4625 -1.4625 3.4445 3.4445 5.2831 5.2831 5.3433 5.3433 5.5331 5.5331 5.5369 5.5369 5.5925 5.5925 6.6979 6.6979 6.7556 6.7556 7.3492 7.3492 7.4578 7.4578 7.4596 7.4596 8.4338 8.4338 8.4877 8.4877 9.0288 9.0288 9.4924 9.4924 9.5610 9.5610 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 0.8162 0.8162 0.0015 0.0015 0.0013 0.0013 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 0.1974 ( 11334 PWs) bands (ev): -70.9238 -70.9238 -70.9198 -70.9198 -40.7036 -40.7036 -40.6939 -40.6939 -39.5396 -39.5396 -39.5285 -39.5285 -39.4546 -39.4546 -39.4440 -39.4440 -28.0522 -28.0522 -10.8684 -10.8684 -9.7494 -9.7494 -9.7084 -9.7084 -2.2131 -2.2131 -1.7283 -1.7283 3.9352 3.9352 4.9908 4.9908 5.2262 5.2262 5.3820 5.3820 5.5526 5.5526 5.6884 5.6884 6.7688 6.7688 6.8356 6.8356 7.3203 7.3203 7.4030 7.4030 7.4052 7.4052 8.3001 8.3001 8.4611 8.4611 8.5573 8.5573 9.0981 9.0981 9.3121 9.3121 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 0.9738 0.9738 0.0786 0.0786 0.0678 0.0678 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.0000 ( 11275 PWs) bands (ev): -70.9211 -70.9211 -70.9178 -70.9178 -40.7030 -40.7030 -40.6945 -40.6945 -39.5390 -39.5390 -39.5293 -39.5293 -39.4539 -39.4539 -39.4445 -39.4445 -28.0510 -28.0510 -10.8755 -10.8755 -9.7518 -9.7518 -9.7252 -9.7252 -2.2211 -2.2211 -1.4137 -1.4137 3.6807 3.6807 4.9726 4.9726 5.0696 5.0696 5.4139 5.4139 5.5179 5.5179 5.6249 5.6249 6.6799 6.6799 6.7242 6.7242 7.2010 7.2010 7.3918 7.3918 7.4144 7.4144 7.8078 7.8078 8.3412 8.3412 8.3747 8.3747 9.0180 9.0180 9.1810 9.1810 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 0.1621 0.1621 0.0355 0.0355 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.1974 ( 11322 PWs) bands (ev): -70.9230 -70.9230 -70.9199 -70.9199 -40.7031 -40.7031 -40.6945 -40.6945 -39.5391 -39.5391 -39.5293 -39.5293 -39.4539 -39.4539 -39.4446 -39.4446 -28.0510 -28.0510 -10.8756 -10.8756 -9.7521 -9.7521 -9.7252 -9.7252 -2.0563 -2.0563 -1.6335 -1.6335 4.0321 4.0321 4.6358 4.6358 5.1662 5.1662 5.3410 5.3410 5.5008 5.5008 5.7093 5.7093 6.7034 6.7034 6.7631 6.7631 7.1595 7.1595 7.3726 7.3726 7.3860 7.3860 7.9192 7.9192 8.3153 8.3153 8.5203 8.5203 8.5749 8.5749 8.6028 8.6028 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 0.4423 0.4423 0.2289 0.2289 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 11303 PWs) bands (ev): -70.9230 -70.9230 -70.9189 -70.9189 -40.7017 -40.7017 -40.6961 -40.6961 -39.5377 -39.5377 -39.5314 -39.5314 -39.4522 -39.4522 -39.4461 -39.4461 -28.0487 -28.0487 -10.8908 -10.8908 -9.7798 -9.7798 -9.7342 -9.7342 -1.7883 -1.7883 -1.3302 -1.3302 4.0176 4.0176 4.1193 4.1193 4.7250 4.7250 5.3489 5.3489 5.4918 5.4918 5.7259 5.7259 6.6402 6.6402 6.7021 6.7021 6.9392 6.9392 7.2426 7.2426 7.2651 7.2651 7.4125 7.4125 7.7708 7.7708 7.9009 7.9009 8.1437 8.1437 8.7117 8.7117 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 0.9999 0.9999 0.9995 0.9995 0.0408 0.0408 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.1974 ( 11296 PWs) bands (ev): -70.9215 -70.9215 -70.9199 -70.9199 -40.7017 -40.7017 -40.6961 -40.6961 -39.5377 -39.5377 -39.5313 -39.5313 -39.4522 -39.4522 -39.4461 -39.4461 -28.0487 -28.0487 -10.8908 -10.8908 -9.7798 -9.7798 -9.7343 -9.7343 -1.6863 -1.6863 -1.4464 -1.4464 3.8708 3.8708 4.0667 4.0667 5.0018 5.0018 5.3738 5.3738 5.5094 5.5094 5.7507 5.7507 6.6203 6.6203 6.7186 6.7186 6.8977 6.8977 7.1947 7.1947 7.2953 7.2953 7.5790 7.5790 7.7633 7.7633 7.8556 7.8556 8.1312 8.1312 8.7123 8.7123 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 0.9957 0.9957 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 0.0000 ( 11294 PWs) bands (ev): -70.9215 -70.9215 -70.9197 -70.9197 -40.7006 -40.7006 -40.6974 -40.6974 -39.5365 -39.5365 -39.5329 -39.5329 -39.4508 -39.4508 -39.4473 -39.4473 -28.0475 -28.0475 -10.8988 -10.8988 -9.7984 -9.7984 -9.7330 -9.7330 -1.4511 -1.4511 -1.3686 -1.3686 3.5586 3.5586 4.0163 4.0163 5.0509 5.0509 5.2003 5.2003 5.4727 5.4727 5.7934 5.7934 6.6370 6.6370 6.6678 6.6678 6.8925 6.8925 7.1825 7.1825 7.3054 7.3054 7.3820 7.3820 7.4092 7.4092 7.4719 7.4719 7.8181 7.8181 8.6601 8.6601 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 0.9911 0.9911 0.2845 0.2845 0.0514 0.0514 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.1974 ( 11322 PWs) bands (ev): -70.9235 -70.9235 -70.9203 -70.9203 -40.7006 -40.7006 -40.6974 -40.6974 -39.5365 -39.5365 -39.5329 -39.5329 -39.4508 -39.4508 -39.4474 -39.4474 -28.0475 -28.0475 -10.8988 -10.8988 -9.7983 -9.7983 -9.7330 -9.7330 -1.5391 -1.5391 -1.2637 -1.2637 3.4309 3.4309 3.8161 3.8161 5.2368 5.2368 5.3528 5.3528 5.5763 5.5763 5.7248 5.7248 6.6053 6.6053 6.7345 6.7345 6.8922 6.8922 7.0260 7.0260 7.3413 7.3413 7.4076 7.4076 7.4279 7.4279 7.5577 7.5577 8.1956 8.1956 8.8544 8.8544 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 0.8878 0.8878 0.0574 0.0574 0.0135 0.0135 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.0000 ( 11330 PWs) bands (ev): -70.9235 -70.9235 -70.9205 -70.9205 -40.7021 -40.7021 -40.6957 -40.6957 -39.5382 -39.5382 -39.5308 -39.5308 -39.4527 -39.4527 -39.4457 -39.4457 -28.0492 -28.0492 -10.8867 -10.8867 -9.7675 -9.7675 -9.7377 -9.7377 -1.9131 -1.9131 -1.3435 -1.3435 4.0166 4.0166 4.4926 4.4926 4.6406 4.6406 5.3272 5.3272 5.4938 5.4938 5.5785 5.5785 6.6011 6.6011 6.7542 6.7542 6.9454 6.9454 7.2776 7.2776 7.2966 7.2966 7.4934 7.4934 7.8798 7.8798 7.9742 7.9742 8.2867 8.2867 8.9639 8.9639 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 0.9988 0.9988 0.9953 0.9953 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887 0.1974 ( 11311 PWs) bands (ev): -70.9230 -70.9230 -70.9194 -70.9194 -40.7021 -40.7021 -40.6956 -40.6956 -39.5381 -39.5381 -39.5308 -39.5308 -39.4527 -39.4527 -39.4457 -39.4457 -28.0492 -28.0492 -10.8868 -10.8868 -9.7675 -9.7675 -9.7378 -9.7378 -1.8151 -1.8151 -1.4598 -1.4598 3.9652 3.9652 4.1944 4.1944 5.1002 5.1002 5.3150 5.3150 5.4829 5.4829 5.6476 5.6476 6.6115 6.6115 6.7342 6.7342 7.0094 7.0094 7.2415 7.2415 7.2838 7.2838 7.6066 7.6066 7.7805 7.7805 8.0530 8.0530 8.4291 8.4291 8.7090 8.7090 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 0.9999 0.9999 0.9982 0.9982 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811-0.0000 ( 11310 PWs) bands (ev): -70.9222 -70.9222 -70.9206 -70.9206 -40.7006 -40.7006 -40.6974 -40.6974 -39.5365 -39.5365 -39.5328 -39.5328 -39.4509 -39.4509 -39.4473 -39.4473 -28.0475 -28.0475 -10.8983 -10.8983 -9.7914 -9.7914 -9.7408 -9.7408 -1.5136 -1.5136 -1.3074 -1.3074 3.8206 3.8206 4.0789 4.0789 4.7741 4.7741 5.2095 5.2095 5.3896 5.3896 5.5233 5.5233 6.5609 6.5609 6.6820 6.6820 6.8896 6.8896 7.1590 7.1590 7.2526 7.2526 7.3120 7.3120 7.5944 7.5944 7.6622 7.6622 7.7681 7.7681 8.7196 8.7196 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 0.9998 0.9998 0.9856 0.9856 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811 0.1974 ( 11300 PWs) bands (ev): -70.9216 -70.9216 -70.9201 -70.9201 -40.7006 -40.7006 -40.6974 -40.6974 -39.5366 -39.5366 -39.5328 -39.5328 -39.4508 -39.4508 -39.4473 -39.4473 -28.0475 -28.0475 -10.8983 -10.8983 -9.7914 -9.7914 -9.7409 -9.7409 -1.4964 -1.4964 -1.3218 -1.3218 3.7047 3.7047 3.9369 3.9369 4.9429 4.9429 5.2233 5.2233 5.4884 5.4884 5.6173 5.6173 6.5768 6.5768 6.7232 6.7232 6.8238 6.8238 7.0656 7.0656 7.2351 7.2351 7.3627 7.3627 7.5526 7.5526 7.7244 7.7244 8.1351 8.1351 8.5878 8.5878 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 0.9999 0.9999 0.6230 0.6230 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 11322 PWs) bands (ev): -70.9220 -70.9220 -70.9220 -70.9220 -40.6991 -40.6991 -40.6989 -40.6989 -39.5352 -39.5352 -39.5344 -39.5344 -39.4494 -39.4494 -39.4487 -39.4487 -28.0469 -28.0469 -10.9018 -10.9018 -9.7931 -9.7931 -9.7488 -9.7488 -1.3325 -1.3325 -1.3269 -1.3269 3.9547 3.9547 4.1272 4.1272 4.3602 4.3602 5.1090 5.1090 5.3562 5.3562 5.3917 5.3917 6.5244 6.5244 6.6242 6.6242 7.0543 7.0543 7.0615 7.0615 7.2192 7.2192 7.3976 7.3976 7.3984 7.3984 7.6481 7.6481 7.6792 7.6792 8.6857 8.6857 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 0.1127 0.1127 0.1068 0.1068 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.1974 ( 11310 PWs) bands (ev): -70.9213 -70.9213 -70.9213 -70.9213 -40.6991 -40.6991 -40.6989 -40.6989 -39.5352 -39.5352 -39.5344 -39.5344 -39.4494 -39.4494 -39.4487 -39.4487 -28.0469 -28.0469 -10.9017 -10.9017 -9.7930 -9.7930 -9.7488 -9.7488 -1.3316 -1.3316 -1.3269 -1.3269 3.8690 3.8690 4.0114 4.0114 4.4636 4.4636 4.9982 4.9982 5.4890 5.4890 5.5616 5.5616 6.5466 6.5466 6.6341 6.6341 6.9612 6.9612 6.9756 6.9756 7.1833 7.1833 7.3830 7.3830 7.4116 7.4116 7.9172 7.9172 7.9300 7.9300 8.4560 8.4560 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 0.2705 0.2705 0.0434 0.0434 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.1974 ( 11322 PWs) bands (ev): -70.9240 -70.9240 -70.9190 -70.9190 -40.7031 -40.7031 -40.6945 -40.6945 -39.5390 -39.5390 -39.5293 -39.5293 -39.4539 -39.4539 -39.4446 -39.4446 -28.0510 -28.0510 -10.8756 -10.8756 -9.7521 -9.7521 -9.7252 -9.7252 -2.0694 -2.0694 -1.6159 -1.6159 3.9645 3.9645 4.6361 4.6361 5.2372 5.2372 5.3729 5.3729 5.5151 5.5151 5.6389 5.6389 6.7051 6.7051 6.7522 6.7522 7.1935 7.1935 7.3397 7.3397 7.4018 7.4018 7.9331 7.9331 8.2523 8.2523 8.3569 8.3569 8.6030 8.6030 9.0909 9.0909 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 0.8996 0.8996 0.0849 0.0849 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.1974 ( 11296 PWs) bands (ev): -70.9224 -70.9224 -70.9190 -70.9190 -40.7017 -40.7017 -40.6961 -40.6961 -39.5377 -39.5377 -39.5313 -39.5313 -39.4522 -39.4522 -39.4461 -39.4461 -28.0487 -28.0487 -10.8908 -10.8908 -9.7797 -9.7797 -9.7343 -9.7343 -1.7602 -1.7602 -1.3534 -1.3534 3.6950 3.6950 4.0061 4.0061 5.2162 5.2162 5.3904 5.3904 5.5919 5.5919 5.6274 5.6274 6.6277 6.6277 6.6904 6.6904 7.0494 7.0494 7.1919 7.1919 7.2479 7.2479 7.5238 7.5238 7.7091 7.7091 7.8536 7.8536 8.6552 8.6552 8.9867 8.9867 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667 0.4811-0.1974 ( 11300 PWs) bands (ev): -70.9219 -70.9219 -70.9198 -70.9198 -40.7006 -40.7006 -40.6974 -40.6974 -39.5365 -39.5365 -39.5329 -39.5329 -39.4508 -39.4508 -39.4473 -39.4473 -28.0475 -28.0475 -10.8983 -10.8983 -9.7914 -9.7914 -9.7409 -9.7409 -1.5402 -1.5402 -1.2702 -1.2702 3.6610 3.6610 3.8795 3.8795 5.0511 5.0511 5.2529 5.2529 5.4503 5.4503 5.6048 5.6048 6.5799 6.5799 6.7271 6.7271 6.8491 6.8491 7.0642 7.0642 7.2403 7.2403 7.3550 7.3550 7.5379 7.5379 7.7194 7.7194 8.2857 8.2857 8.6320 8.6320 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 0.9999 0.9999 0.7444 0.7444 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 7.3695 ev ! total energy = -519.60033798 Ry Harris-Foulkes estimate = -519.60033799 Ry estimated scf accuracy < 2.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -363.91175267 Ry hartree contribution = 193.94694899 Ry xc contribution = -87.99927949 Ry ewald contribution = -261.63542857 Ry smearing contrib. (-TS) = -0.00082624 Ry convergence has been achieved in 11 iterations Writing output data file SrxMnSbx2.save init_run : 1.63s CPU 1.71s WALL ( 1 calls) electrons : 48.17s CPU 48.64s WALL ( 1 calls) Called by init_run: wfcinit : 1.31s CPU 1.34s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 40.22s CPU 40.58s WALL ( 11 calls) sum_band : 6.74s CPU 6.82s WALL ( 11 calls) v_of_rho : 0.06s CPU 0.06s WALL ( 12 calls) v_h : 0.01s CPU 0.00s WALL ( 12 calls) v_xc : 0.05s CPU 0.06s WALL ( 12 calls) newd : 1.17s CPU 1.20s WALL ( 12 calls) mix_rho : 0.06s CPU 0.05s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.17s CPU 0.22s WALL ( 391 calls) cegterg : 37.21s CPU 37.49s WALL ( 187 calls) Called by sum_band: sum_band:bec : 0.66s CPU 0.62s WALL ( 187 calls) addusdens : 0.77s CPU 0.78s WALL ( 11 calls) Called by *egterg: h_psi : 27.15s CPU 27.28s WALL ( 793 calls) s_psi : 1.22s CPU 1.32s WALL ( 793 calls) g_psi : 0.07s CPU 0.07s WALL ( 589 calls) cdiaghg : 5.08s CPU 5.15s WALL ( 776 calls) cegterg:over : 1.37s CPU 1.42s WALL ( 589 calls) cegterg:upda : 1.48s CPU 1.46s WALL ( 589 calls) cegterg:last : 0.46s CPU 0.44s WALL ( 187 calls) cdiaghg:chol : 0.41s CPU 0.31s WALL ( 776 calls) cdiaghg:inve : 0.15s CPU 0.18s WALL ( 776 calls) cdiaghg:para : 0.27s CPU 0.31s WALL ( 1552 calls) Called by h_psi: h_psi:vloc : 23.59s CPU 23.85s WALL ( 793 calls) h_psi:vnl : 3.47s CPU 3.33s WALL ( 793 calls) add_vuspsi : 1.74s CPU 1.74s WALL ( 793 calls) General routines calbec : 2.31s CPU 2.14s WALL ( 980 calls) fft : 0.08s CPU 0.08s WALL ( 224 calls) fftw : 26.56s CPU 26.84s WALL ( 144316 calls) Parallel routines fft_scatter : 7.82s CPU 8.06s WALL ( 144540 calls) PWSCF : 53.45s CPU 55.01s WALL This run was terminated on: 20:23: 0 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=