Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:47:46 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 file Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 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 44 44 12 2386 2386 350 Max 45 45 13 2395 2395 361 Sum 1615 1615 439 86091 86091 12661 bravais-lattice index = 14 lattice parameter (alat) = 8.5423 a.u. unit-cell volume = 890.4033 (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)= 8.542317 celldm(2)= 1.000000 celldm(3)= 1.649412 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 1.649412 ) 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 0.606277 ) 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 Ca read from file: /users/gautes/Pseudo/Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 60bd286d514994a6a955285ae841e6ef 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 1169 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) Ca 10.00 40.07800 Ca( 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 0.2020923), wk = 0.0185185 k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1924501 0.2020923), wk = 0.0555556 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3849002 0.2020923), wk = 0.0555556 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5773503 0.2020923), wk = 0.0555556 k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2886751 0.2020923), wk = 0.1111111 k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.4811252 0.2020923), wk = 0.1111111 k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.5773503 0.2020923), wk = 0.0370370 k( 15) = ( 0.0000000 0.1924501 -0.2020923), wk = 0.0555556 k( 16) = ( 0.0000000 0.3849002 -0.2020923), wk = 0.0555556 k( 17) = ( -0.1666667 0.4811252 -0.2020923), 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: 86091 G-vectors FFT dimensions: ( 50, 50, 81) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.57 Mb ( 620, 60) NL pseudopotentials 0.80 Mb ( 310, 170) Each V/rho on FFT grid 0.11 Mb ( 7500) Each G-vector array 0.02 Mb ( 2393) G-vector shells 0.01 Mb ( 1135) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.27 Mb ( 620, 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 49.99293, renormalised to 50.00000 Starting wfc are 72 randomized atomic wfcs total cpu time spent up to now is 4.2 secs per-process dynamical memory: 52.6 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.4 total cpu time spent up to now is 9.3 secs total energy = -524.19124519 Ry Harris-Foulkes estimate = -524.57795831 Ry estimated scf accuracy < 0.51895806 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-03, avg # of iterations = 4.0 total cpu time spent up to now is 14.8 secs total energy = -523.11263963 Ry Harris-Foulkes estimate = -525.34249095 Ry estimated scf accuracy < 13.90259104 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-03, avg # of iterations = 6.1 total cpu time spent up to now is 20.9 secs total energy = -524.22637630 Ry Harris-Foulkes estimate = -524.68074814 Ry estimated scf accuracy < 2.98429736 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-03, avg # of iterations = 5.5 total cpu time spent up to now is 25.9 secs total energy = -524.46210539 Ry Harris-Foulkes estimate = -524.47731260 Ry estimated scf accuracy < 0.05763651 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-04, avg # of iterations = 2.9 total cpu time spent up to now is 30.0 secs total energy = -524.46662901 Ry Harris-Foulkes estimate = -524.46851381 Ry estimated scf accuracy < 0.00709728 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.42E-05, avg # of iterations = 3.9 total cpu time spent up to now is 34.7 secs total energy = -524.46818341 Ry Harris-Foulkes estimate = -524.46833808 Ry estimated scf accuracy < 0.00037166 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.43E-07, avg # of iterations = 3.7 total cpu time spent up to now is 39.4 secs total energy = -524.46830430 Ry Harris-Foulkes estimate = -524.46832329 Ry estimated scf accuracy < 0.00006046 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-07, avg # of iterations = 2.3 total cpu time spent up to now is 42.9 secs total energy = -524.46831428 Ry Harris-Foulkes estimate = -524.46831590 Ry estimated scf accuracy < 0.00000609 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.22E-08, avg # of iterations = 4.4 total cpu time spent up to now is 47.9 secs total energy = -524.46831643 Ry Harris-Foulkes estimate = -524.46831654 Ry estimated scf accuracy < 0.00000031 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.24E-10, avg # of iterations = 3.2 total cpu time spent up to now is 52.2 secs total energy = -524.46831649 Ry Harris-Foulkes estimate = -524.46831650 Ry estimated scf accuracy < 0.00000006 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-10, avg # of iterations = 2.9 total cpu time spent up to now is 56.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10733 PWs) bands (ev): -71.0428 -71.0428 -71.0362 -71.0362 -40.8231 -40.8231 -40.8116 -40.8116 -39.6543 -39.6543 -39.6412 -39.6412 -39.5808 -39.5808 -39.5686 -39.5686 -34.0348 -34.0348 -15.2981 -15.2981 -14.9207 -14.9207 -14.9204 -14.9204 -2.6231 -2.6231 -1.6568 -1.6568 3.1805 3.1805 5.1951 5.1951 5.2518 5.2518 5.4317 5.4317 5.4427 5.4427 5.5117 5.5117 6.5415 6.5415 6.6010 6.6010 7.2737 7.2737 7.3649 7.3649 7.3660 7.3660 8.2915 8.2915 8.3410 8.3410 8.9366 8.9366 9.4009 9.4009 9.6359 9.6361 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 0.4507 0.4507 0.0010 0.0010 0.0009 0.0009 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 0.2021 ( 10720 PWs) bands (ev): -71.0410 -71.0410 -71.0370 -71.0370 -40.8231 -40.8231 -40.8116 -40.8116 -39.6543 -39.6543 -39.6411 -39.6411 -39.5809 -39.5809 -39.5686 -39.5686 -34.0348 -34.0348 -15.2981 -15.2981 -14.9207 -14.9207 -14.9204 -14.9204 -2.4266 -2.4266 -1.9462 -1.9462 3.7159 3.7159 4.9175 4.9175 5.1145 5.1145 5.2678 5.2678 5.4762 5.4762 5.6090 5.6090 6.6356 6.6356 6.7055 6.7055 7.2409 7.2409 7.2964 7.2964 7.3004 7.3004 8.2407 8.2407 8.3032 8.3032 8.3818 8.3818 9.0397 9.0397 9.2597 9.2597 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 0.9016 0.9016 0.1338 0.1338 0.1033 0.1033 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 ( 10743 PWs) bands (ev): -71.0422 -71.0422 -71.0382 -71.0382 -40.8225 -40.8225 -40.8124 -40.8124 -39.6538 -39.6538 -39.6422 -39.6422 -39.5800 -39.5800 -39.5692 -39.5692 -34.0344 -34.0344 -15.3006 -15.3006 -14.9260 -14.9260 -14.9203 -14.9203 -2.4446 -2.4446 -1.5839 -1.5839 3.4104 3.4104 4.8512 4.8512 4.9259 4.9259 5.3223 5.3223 5.4179 5.4179 5.5396 5.5396 6.5190 6.5190 6.5631 6.5631 7.1063 7.1063 7.2861 7.2861 7.3122 7.3122 7.6880 7.6880 8.2047 8.2047 8.2666 8.2666 8.8981 8.8981 9.1477 9.1477 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 0.2488 0.2488 0.0463 0.0463 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 0.2021 ( 10751 PWs) bands (ev): -71.0433 -71.0433 -71.0379 -71.0379 -40.8225 -40.8225 -40.8124 -40.8124 -39.6537 -39.6537 -39.6422 -39.6422 -39.5800 -39.5800 -39.5693 -39.5693 -34.0344 -34.0344 -15.3006 -15.3006 -14.9260 -14.9260 -14.9203 -14.9203 -2.2634 -2.2634 -1.8365 -1.8365 3.8033 3.8033 4.5062 4.5062 5.0481 5.0481 5.2251 5.2251 5.4164 5.4164 5.6238 5.6238 6.5623 6.5623 6.6215 6.6215 7.0544 7.0544 7.2656 7.2656 7.2913 7.2913 7.7962 7.7962 8.2267 8.2267 8.3689 8.3689 8.4689 8.4689 8.5295 8.5295 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 0.5974 0.5974 0.1835 0.1835 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 ( 10775 PWs) bands (ev): -71.0441 -71.0441 -71.0395 -71.0395 -40.8209 -40.8209 -40.8143 -40.8143 -39.6522 -39.6522 -39.6448 -39.6448 -39.5779 -39.5779 -39.5710 -39.5710 -34.0337 -34.0337 -15.3057 -15.3057 -14.9368 -14.9368 -14.9196 -14.9196 -2.0041 -2.0041 -1.4562 -1.4562 3.8433 3.8433 3.9437 3.9437 4.4214 4.4214 5.2529 5.2529 5.3956 5.3956 5.5674 5.5674 6.4771 6.4771 6.5628 6.5628 6.8104 6.8104 7.1427 7.1427 7.1555 7.1555 7.3136 7.3136 7.6719 7.6719 7.7728 7.7728 8.0975 8.0975 8.5933 8.5933 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 0.9998 0.9998 0.0418 0.0418 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.2021 ( 10775 PWs) bands (ev): -71.0435 -71.0435 -71.0401 -71.0401 -40.8209 -40.8209 -40.8143 -40.8143 -39.6522 -39.6522 -39.6447 -39.6447 -39.5780 -39.5780 -39.5710 -39.5710 -34.0337 -34.0337 -15.3057 -15.3057 -14.9368 -14.9368 -14.9196 -14.9196 -1.8654 -1.8654 -1.6168 -1.6168 3.6438 3.6438 3.8154 3.8154 4.8099 4.8099 5.2848 5.2848 5.4271 5.4271 5.6757 5.6757 6.4748 6.4748 6.5468 6.5468 6.7746 6.7746 7.0814 7.0814 7.1679 7.1679 7.4761 7.4761 7.6885 7.6885 7.7778 7.7778 8.0425 8.0425 8.5333 8.5333 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 0.9995 0.9995 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 ( 10786 PWs) bands (ev): -71.0432 -71.0432 -71.0416 -71.0416 -40.8196 -40.8196 -40.8158 -40.8158 -39.6509 -39.6509 -39.6466 -39.6466 -39.5764 -39.5764 -39.5723 -39.5723 -34.0334 -34.0334 -15.3084 -15.3084 -14.9421 -14.9421 -14.9192 -14.9192 -1.6652 -1.6652 -1.4665 -1.4665 3.3864 3.3864 3.8327 3.8327 4.7920 4.7920 4.9762 4.9762 5.3782 5.3782 5.5953 5.5953 6.4745 6.4745 6.5423 6.5423 6.7628 6.7628 7.0763 7.0763 7.2044 7.2044 7.2802 7.2802 7.2875 7.2875 7.3696 7.3696 7.7357 7.7357 8.5495 8.5495 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 0.9926 0.9926 0.3377 0.3377 0.2299 0.2299 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2021 ( 10782 PWs) bands (ev): -71.0427 -71.0427 -71.0416 -71.0416 -40.8196 -40.8196 -40.8158 -40.8158 -39.6509 -39.6509 -39.6465 -39.6465 -39.5764 -39.5764 -39.5723 -39.5723 -34.0334 -34.0334 -15.3084 -15.3084 -14.9421 -14.9421 -14.9193 -14.9193 -1.6508 -1.6508 -1.4632 -1.4632 3.1839 3.1839 3.5619 3.5619 4.9919 4.9919 5.3119 5.3119 5.4154 5.4154 5.6371 5.6371 6.4700 6.4700 6.5705 6.5705 6.7660 6.7660 6.9200 6.9200 7.2469 7.2469 7.3098 7.3098 7.3276 7.3276 7.4647 7.4647 8.1344 8.1344 8.6904 8.6904 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 0.8550 0.8550 0.0547 0.0547 0.0154 0.0154 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.0000 ( 10746 PWs) bands (ev): -71.0425 -71.0425 -71.0384 -71.0384 -40.8214 -40.8214 -40.8138 -40.8138 -39.6527 -39.6527 -39.6440 -39.6440 -39.5785 -39.5785 -39.5704 -39.5704 -34.0339 -34.0339 -15.3044 -15.3044 -14.9337 -14.9337 -14.9203 -14.9203 -2.1330 -2.1330 -1.4798 -1.4798 3.7934 3.7934 4.3301 4.3301 4.4334 4.4334 5.2427 5.2427 5.3245 5.3245 5.4743 5.4743 6.4413 6.4413 6.6096 6.6096 6.8366 6.8366 7.1768 7.1768 7.2074 7.2074 7.3916 7.3916 7.7818 7.7818 7.8758 7.8758 8.2179 8.2179 8.8573 8.8573 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 0.9990 0.9990 0.9908 0.9908 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 0.2021 ( 10758 PWs) bands (ev): -71.0433 -71.0433 -71.0387 -71.0387 -40.8214 -40.8214 -40.8138 -40.8138 -39.6527 -39.6527 -39.6440 -39.6440 -39.5785 -39.5785 -39.5705 -39.5705 -34.0339 -34.0339 -15.3044 -15.3044 -14.9337 -14.9337 -14.9203 -14.9203 -1.9952 -1.9952 -1.6500 -1.6500 3.7368 3.7368 4.0429 4.0429 4.9311 4.9311 5.1472 5.1472 5.3493 5.3493 5.5965 5.5965 6.4626 6.4626 6.5971 6.5971 6.8861 6.8861 7.1292 7.1292 7.1653 7.1653 7.5030 7.5030 7.6888 7.6888 7.9668 7.9668 8.3169 8.3169 8.5777 8.5777 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 0.9996 0.9996 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 ( 10745 PWs) bands (ev): -71.0419 -71.0419 -71.0391 -71.0391 -40.8196 -40.8196 -40.8158 -40.8158 -39.6508 -39.6508 -39.6465 -39.6465 -39.5764 -39.5764 -39.5723 -39.5723 -34.0334 -34.0334 -15.3082 -15.3082 -14.9410 -14.9410 -14.9205 -14.9205 -1.7103 -1.7103 -1.4249 -1.4249 3.6711 3.6711 3.9386 3.9386 4.5422 4.5422 5.0147 5.0147 5.1457 5.1457 5.3323 5.3323 6.4191 6.4191 6.5538 6.5538 6.7643 6.7643 7.0596 7.0596 7.1452 7.1452 7.2091 7.2091 7.5054 7.5054 7.5736 7.5736 7.6787 7.6787 8.6133 8.6133 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 0.9896 0.9896 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811 0.2021 ( 10763 PWs) bands (ev): -71.0426 -71.0426 -71.0401 -71.0401 -40.8196 -40.8196 -40.8158 -40.8158 -39.6509 -39.6509 -39.6465 -39.6465 -39.5764 -39.5764 -39.5723 -39.5723 -34.0334 -34.0334 -15.3082 -15.3082 -14.9410 -14.9410 -14.9205 -14.9205 -1.6369 -1.6369 -1.4915 -1.4915 3.4742 3.4742 3.6674 3.6674 4.7435 4.7435 5.0190 5.0190 5.3690 5.3690 5.5831 5.5831 6.4350 6.4350 6.5993 6.5993 6.6718 6.6718 6.9450 6.9450 7.1232 7.1232 7.2719 7.2719 7.4458 7.4458 7.6456 7.6456 8.0637 8.0637 8.4320 8.4320 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 0.4834 0.4834 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 10746 PWs) bands (ev): -71.0406 -71.0406 -71.0406 -71.0406 -40.8178 -40.8178 -40.8176 -40.8176 -39.6494 -39.6494 -39.6482 -39.6482 -39.5748 -39.5748 -39.5738 -39.5738 -34.0332 -34.0332 -15.3094 -15.3094 -14.9425 -14.9425 -14.9217 -14.9217 -1.4814 -1.4814 -1.4792 -1.4792 3.8892 3.8892 4.0419 4.0419 4.1374 4.1374 4.8307 4.8307 5.0597 5.0597 5.1114 5.1114 6.3855 6.3855 6.5053 6.5053 6.9382 6.9382 6.9487 6.9487 7.1142 7.1142 7.3031 7.3031 7.3072 7.3072 7.5408 7.5408 7.5724 7.5724 8.5944 8.5944 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 0.0864 0.0864 0.0655 0.0655 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.2021 ( 10761 PWs) bands (ev): -71.0413 -71.0413 -71.0413 -71.0413 -40.8178 -40.8178 -40.8176 -40.8176 -39.6494 -39.6494 -39.6482 -39.6482 -39.5748 -39.5748 -39.5738 -39.5738 -34.0332 -34.0332 -15.3094 -15.3094 -14.9425 -14.9425 -14.9217 -14.9217 -1.4736 -1.4736 -1.4715 -1.4715 3.6298 3.6298 3.7764 3.7764 4.1857 4.1857 4.7482 4.7482 5.4174 5.4174 5.4983 5.4983 6.4110 6.4110 6.5086 6.5086 6.8142 6.8142 6.8344 6.8344 7.0904 7.0904 7.2844 7.2844 7.3118 7.3118 7.8553 7.8553 7.8660 7.8660 8.3112 8.3112 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 0.2727 0.2727 0.0475 0.0475 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.2021 ( 10751 PWs) bands (ev): -71.0430 -71.0430 -71.0382 -71.0382 -40.8225 -40.8225 -40.8124 -40.8124 -39.6538 -39.6538 -39.6422 -39.6422 -39.5800 -39.5800 -39.5693 -39.5693 -34.0344 -34.0344 -15.3006 -15.3006 -14.9260 -14.9260 -14.9203 -14.9203 -2.2706 -2.2706 -1.8266 -1.8266 3.7558 3.7558 4.5317 4.5317 5.0992 5.0992 5.2368 5.2368 5.4165 5.4165 5.5544 5.5544 6.5682 6.5682 6.6177 6.6177 7.0832 7.0832 7.2304 7.2304 7.3006 7.3006 7.7929 7.7929 8.1782 8.1782 8.2315 8.2315 8.5432 8.5432 8.9456 8.9456 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 0.9520 0.9520 0.1018 0.1018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.2021 ( 10775 PWs) bands (ev): -71.0435 -71.0435 -71.0401 -71.0401 -40.8209 -40.8209 -40.8143 -40.8143 -39.6522 -39.6522 -39.6447 -39.6447 -39.5780 -39.5780 -39.5710 -39.5710 -34.0337 -34.0337 -15.3057 -15.3057 -14.9368 -14.9368 -14.9196 -14.9196 -1.9118 -1.9118 -1.5586 -1.5586 3.4687 3.4687 3.8675 3.8675 4.9778 4.9778 5.2676 5.2676 5.4131 5.4131 5.5618 5.5618 6.4868 6.4868 6.5614 6.5614 6.9193 6.9193 7.0691 7.0691 7.1356 7.1356 7.4231 7.4231 7.6105 7.6105 7.7560 7.7560 8.5815 8.5815 8.8127 8.8127 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667 0.4811-0.2021 ( 10763 PWs) bands (ev): -71.0425 -71.0425 -71.0402 -71.0402 -40.8196 -40.8196 -40.8158 -40.8158 -39.6509 -39.6509 -39.6465 -39.6465 -39.5764 -39.5764 -39.5723 -39.5723 -34.0334 -34.0334 -15.3082 -15.3082 -14.9410 -14.9410 -14.9205 -14.9205 -1.6699 -1.6699 -1.4535 -1.4535 3.4087 3.4087 3.6811 3.6811 4.8021 4.8021 5.0644 5.0644 5.2940 5.2940 5.5743 5.5743 6.4399 6.4399 6.5967 6.5967 6.7307 6.7307 6.9245 6.9245 7.1306 7.1306 7.2571 7.2571 7.4329 7.4329 7.6355 7.6355 8.2126 8.2126 8.4844 8.4844 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 0.7350 0.7350 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 7.2710 ev ! total energy = -524.46831650 Ry Harris-Foulkes estimate = -524.46831650 Ry estimated scf accuracy < 4.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -369.67368185 Ry hartree contribution = 195.79973725 Ry xc contribution = -81.73750926 Ry ewald contribution = -268.85599418 Ry smearing contrib. (-TS) = -0.00086845 Ry convergence has been achieved in 11 iterations Writing output data file CaxMnSbx2.save init_run : 1.67s CPU 2.06s WALL ( 1 calls) electrons : 50.51s CPU 51.95s WALL ( 1 calls) Called by init_run: wfcinit : 1.32s CPU 1.47s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 42.82s CPU 43.90s WALL ( 11 calls) sum_band : 6.55s CPU 6.61s 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 : 1.09s CPU 1.14s WALL ( 12 calls) mix_rho : 0.04s CPU 0.05s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.22s CPU 0.20s WALL ( 391 calls) cegterg : 40.02s CPU 40.33s WALL ( 187 calls) Called by sum_band: sum_band:bec : 0.64s CPU 0.62s WALL ( 187 calls) addusdens : 0.69s CPU 0.70s WALL ( 11 calls) Called by *egterg: h_psi : 28.08s CPU 28.31s WALL ( 925 calls) s_psi : 1.32s CPU 1.33s WALL ( 925 calls) g_psi : 0.08s CPU 0.08s WALL ( 721 calls) cdiaghg : 6.58s CPU 6.67s WALL ( 908 calls) cegterg:over : 1.52s CPU 1.55s WALL ( 721 calls) cegterg:upda : 1.64s CPU 1.68s WALL ( 721 calls) cegterg:last : 0.49s CPU 0.45s WALL ( 187 calls) cdiaghg:chol : 0.33s CPU 0.40s WALL ( 908 calls) cdiaghg:inve : 0.25s CPU 0.25s WALL ( 908 calls) cdiaghg:para : 0.42s CPU 0.42s WALL ( 1816 calls) Called by h_psi: h_psi:vloc : 24.57s CPU 24.87s WALL ( 925 calls) h_psi:vnl : 3.41s CPU 3.33s WALL ( 925 calls) add_vuspsi : 1.74s CPU 1.75s WALL ( 925 calls) General routines calbec : 2.16s CPU 2.11s WALL ( 1112 calls) fft : 0.08s CPU 0.08s WALL ( 224 calls) fftw : 27.33s CPU 27.73s WALL ( 151104 calls) Parallel routines fft_scatter : 8.08s CPU 8.26s WALL ( 151328 calls) PWSCF : 55.75s CPU 59.53s WALL This run was terminated on: 16:48:46 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=