Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:15:19 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 65 65 18 2082 2082 308 Max 66 66 19 2085 2085 313 Sum 2347 2347 661 74969 74969 11113 bravais-lattice index = 14 lattice parameter (alat) = 9.0837 a.u. unit-cell volume = 530.0050 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 3 number of electrons = 20.00 number of Kohn-Sham states= 28 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 412.0000 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)= 9.083746 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 Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients 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 Na read from file: /users/gautes/Pseudo/Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 13bcaa2858b974004ed12db349b14e76 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1121 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Li 3.00 6.94100 Li( 1.00) Sb 5.00 121.76000 Sb( 1.00) Na 9.00 22.98980 Na( 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: 74969 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.23 Mb ( 530, 28) NL pseudopotentials 0.31 Mb ( 265, 76) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2083) G-vector shells 0.00 Mb ( 503) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.91 Mb ( 530, 112) Each subspace H/S matrix 0.01 Mb ( 28, 28) Each matrix 0.06 Mb ( 76, 2, 28) Arrays for rho mixing 0.88 Mb ( 7200, 8) Initial potential from superposition of free atoms starting charge 19.98391, renormalised to 20.00000 Starting wfc are 38 randomized atomic wfcs total cpu time spent up to now is 3.1 secs per-process dynamical memory: 38.4 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.9 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.76E-04, avg # of iterations = 3.0 total cpu time spent up to now is 9.1 secs total energy = -147.11814705 Ry Harris-Foulkes estimate = -147.13488849 Ry estimated scf accuracy < 0.03491358 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.75E-04, avg # of iterations = 2.9 total cpu time spent up to now is 12.0 secs total energy = -147.12318584 Ry Harris-Foulkes estimate = -147.12579897 Ry estimated scf accuracy < 0.00482523 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.41E-05, avg # of iterations = 2.5 total cpu time spent up to now is 15.0 secs total energy = -147.12424862 Ry Harris-Foulkes estimate = -147.12435329 Ry estimated scf accuracy < 0.00038781 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.94E-06, avg # of iterations = 3.2 total cpu time spent up to now is 18.1 secs total energy = -147.12430520 Ry Harris-Foulkes estimate = -147.12430608 Ry estimated scf accuracy < 0.00000372 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.86E-08, avg # of iterations = 3.4 total cpu time spent up to now is 21.5 secs total energy = -147.12430743 Ry Harris-Foulkes estimate = -147.12430767 Ry estimated scf accuracy < 0.00000061 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.05E-09, avg # of iterations = 2.0 total cpu time spent up to now is 24.1 secs total energy = -147.12430747 Ry Harris-Foulkes estimate = -147.12430749 Ry estimated scf accuracy < 0.00000006 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.77E-10, avg # of iterations = 3.0 total cpu time spent up to now is 27.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9377 PWs) bands (ev): -48.2480 -48.2480 -42.1615 -42.1615 -42.1560 -42.1560 -20.3072 -20.3072 -20.1291 -20.1291 -20.1291 -20.1291 -4.8080 -4.8080 3.7663 3.7663 4.3977 4.3977 4.3977 4.3977 5.9098 5.9098 6.8285 6.8285 6.8285 6.8285 6.8446 6.8446 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 ( 9384 PWs) bands (ev): -48.2480 -48.2480 -42.1611 -42.1611 -42.1564 -42.1564 -20.3075 -20.3075 -20.1296 -20.1296 -20.1292 -20.1292 -4.6757 -4.6757 2.7091 2.7091 3.7844 3.7844 4.1298 4.1298 6.3768 6.3768 7.2161 7.2161 7.2354 7.2354 8.0559 8.0559 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 ( 9342 PWs) bands (ev): -48.2479 -48.2479 -42.1601 -42.1601 -42.1573 -42.1573 -20.3081 -20.3081 -20.1306 -20.1306 -20.1293 -20.1293 -4.3647 -4.3647 1.1927 1.1927 3.4177 3.4177 3.7630 3.7630 6.5179 6.5179 7.2306 7.2306 7.2355 7.2355 9.4765 9.4765 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 ( 9360 PWs) bands (ev): -48.2479 -48.2479 -42.1587 -42.1587 -42.1587 -42.1587 -20.3084 -20.3084 -20.1312 -20.1312 -20.1294 -20.1294 -4.1754 -4.1754 0.5742 0.5742 3.2813 3.2813 3.6228 3.6228 6.5663 6.5663 7.0312 7.0312 7.0466 7.0466 9.7186 9.7186 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 ( 9384 PWs) bands (ev): -48.2480 -48.2480 -42.1611 -42.1611 -42.1564 -42.1564 -20.3075 -20.3075 -20.1296 -20.1296 -20.1292 -20.1292 -4.6757 -4.6757 2.7091 2.7091 3.7844 3.7844 4.1298 4.1298 6.3768 6.3768 7.2161 7.2161 7.2354 7.2354 8.0559 8.0560 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 ( 9381 PWs) bands (ev): -48.2480 -48.2480 -42.1610 -42.1610 -42.1564 -42.1564 -20.3076 -20.3076 -20.1296 -20.1296 -20.1294 -20.1294 -4.6333 -4.6333 2.8690 2.8690 3.4131 3.4131 3.6472 3.6472 6.8004 6.8004 6.8160 6.8160 7.8898 7.8898 8.0110 8.0110 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 ( 9352 PWs) bands (ev): -48.2479 -48.2479 -42.1603 -42.1603 -42.1571 -42.1571 -20.3081 -20.3081 -20.1304 -20.1304 -20.1296 -20.1296 -4.3831 -4.3831 1.6738 1.6738 3.0118 3.0118 3.3008 3.3008 6.4961 6.4961 7.3956 7.3956 8.0103 8.0103 8.3353 8.3353 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 ( 9370 PWs) bands (ev): -48.2479 -48.2479 -42.1592 -42.1592 -42.1582 -42.1582 -20.3085 -20.3085 -20.1311 -20.1311 -20.1297 -20.1297 -4.1380 -4.1380 0.8231 0.8231 2.7137 2.7137 3.1417 3.1417 6.4539 6.4539 7.7583 7.7583 7.9026 7.9026 9.2122 9.2122 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 ( 9369 PWs) bands (ev): -48.2479 -48.2479 -42.1595 -42.1595 -42.1579 -42.1579 -20.3084 -20.3084 -20.1309 -20.1309 -20.1297 -20.1297 -4.1992 -4.1992 0.9991 0.9991 2.5715 2.5715 3.4265 3.4265 6.7335 6.7335 7.6809 7.6809 7.7472 7.7472 9.4302 9.4302 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 ( 9353 PWs) bands (ev): -48.2480 -48.2480 -42.1606 -42.1606 -42.1569 -42.1569 -20.3079 -20.3079 -20.1302 -20.1302 -20.1294 -20.1294 -4.4826 -4.4826 1.9471 1.9471 2.9444 2.9444 3.8968 3.8968 6.8310 6.8310 7.5209 7.5209 7.9418 7.9418 8.2235 8.2235 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 ( 9342 PWs) bands (ev): -48.2479 -48.2479 -42.1601 -42.1601 -42.1573 -42.1573 -20.3081 -20.3081 -20.1306 -20.1306 -20.1293 -20.1293 -4.3647 -4.3647 1.1927 1.1927 3.4177 3.4177 3.7630 3.7630 6.5179 6.5179 7.2306 7.2306 7.2355 7.2355 9.4765 9.4765 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 ( 9352 PWs) bands (ev): -48.2479 -48.2479 -42.1603 -42.1603 -42.1571 -42.1571 -20.3081 -20.3081 -20.1304 -20.1304 -20.1296 -20.1296 -4.3831 -4.3831 1.6738 1.6738 3.0118 3.0118 3.3008 3.3008 6.4961 6.4961 7.3956 7.3956 8.0103 8.0103 8.3353 8.3353 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 ( 9341 PWs) bands (ev): -48.2479 -48.2479 -42.1601 -42.1601 -42.1573 -42.1573 -20.3084 -20.3084 -20.1306 -20.1306 -20.1300 -20.1300 -4.2382 -4.2382 1.6838 1.6838 2.5643 2.5643 2.8057 2.8057 5.5235 5.5235 6.7386 6.7386 9.6948 9.6948 9.9068 9.9068 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 ( 9336 PWs) bands (ev): -48.2479 -48.2479 -42.1595 -42.1595 -42.1579 -42.1579 -20.3087 -20.3087 -20.1310 -20.1310 -20.1303 -20.1303 -4.0552 -4.0552 1.2909 1.2909 2.0652 2.0652 2.6071 2.6071 5.5891 5.5891 7.3037 7.3037 9.7529 9.7529 9.9193 9.9193 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 ( 9377 PWs) bands (ev): -48.2479 -48.2479 -42.1587 -42.1587 -42.1587 -42.1587 -20.3087 -20.3087 -20.1310 -20.1310 -20.1302 -20.1302 -4.0344 -4.0344 1.2093 1.2093 1.6928 1.6928 2.8847 2.8847 6.1380 6.1380 9.0797 9.0798 9.2126 9.2127 9.4044 9.4045 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 ( 9369 PWs) bands (ev): -48.2479 -48.2479 -42.1595 -42.1595 -42.1579 -42.1579 -20.3084 -20.3084 -20.1309 -20.1309 -20.1297 -20.1297 -4.1992 -4.1992 0.9991 0.9991 2.5715 2.5715 3.4265 3.4265 6.7335 6.7335 7.6809 7.6809 7.7472 7.7472 9.4302 9.4302 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 ( 9360 PWs) bands (ev): -48.2479 -48.2479 -42.1587 -42.1587 -42.1587 -42.1587 -20.3084 -20.3084 -20.1312 -20.1312 -20.1294 -20.1294 -4.1754 -4.1754 0.5742 0.5742 3.2813 3.2813 3.6228 3.6228 6.5663 6.5663 7.0312 7.0312 7.0466 7.0466 9.7186 9.7186 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 ( 9370 PWs) bands (ev): -48.2479 -48.2479 -42.1592 -42.1592 -42.1582 -42.1582 -20.3085 -20.3085 -20.1311 -20.1311 -20.1297 -20.1297 -4.1380 -4.1380 0.8231 0.8231 2.7137 2.7137 3.1417 3.1417 6.4539 6.4539 7.7583 7.7583 7.9026 7.9026 9.2122 9.2122 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 ( 9336 PWs) bands (ev): -48.2479 -48.2479 -42.1595 -42.1595 -42.1579 -42.1579 -20.3087 -20.3087 -20.1310 -20.1310 -20.1303 -20.1303 -4.0552 -4.0552 1.2909 1.2909 2.0652 2.0652 2.6071 2.6071 5.5891 5.5891 7.3037 7.3037 9.7529 9.7529 9.9193 9.9193 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 ( 9384 PWs) bands (ev): -48.2479 -48.2479 -42.1597 -42.1597 -42.1577 -42.1577 -20.3088 -20.3088 -20.1311 -20.1311 -20.1303 -20.1303 -4.0091 -4.0091 1.2102 1.2102 2.2656 2.2656 2.5023 2.5023 4.8808 4.8808 6.7098 6.7098 11.3454 11.3454 11.7210 11.7213 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 ( 9352 PWs) bands (ev): -48.2479 -48.2479 -42.1603 -42.1603 -42.1571 -42.1571 -20.3081 -20.3081 -20.1304 -20.1304 -20.1296 -20.1296 -4.3831 -4.3831 1.6738 1.6738 3.0118 3.0118 3.3008 3.3008 6.4961 6.4961 7.3956 7.3956 8.0103 8.0103 8.3353 8.3353 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 ( 9353 PWs) bands (ev): -48.2480 -48.2480 -42.1606 -42.1606 -42.1569 -42.1569 -20.3079 -20.3079 -20.1302 -20.1302 -20.1294 -20.1294 -4.4826 -4.4826 1.9471 1.9471 2.9444 2.9444 3.8968 3.8968 6.8310 6.8310 7.5209 7.5209 7.9418 7.9418 8.2235 8.2235 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 ( 9337 PWs) bands (ev): -48.2479 -48.2479 -42.1596 -42.1596 -42.1577 -42.1577 -20.3085 -20.3085 -20.1308 -20.1308 -20.1300 -20.1300 -4.1607 -4.1607 1.3178 1.3178 2.2489 2.2489 2.8798 2.8798 6.7027 6.7027 7.6762 7.6762 7.7263 7.7263 9.9387 9.9388 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 ( 9362 PWs) bands (ev): -48.2479 -48.2479 -42.1587 -42.1587 -42.1587 -42.1587 -20.3087 -20.3087 -20.1310 -20.1310 -20.1302 -20.1302 -4.0343 -4.0343 1.1110 1.1110 2.0115 2.0115 2.5596 2.5596 7.1033 7.1033 7.3018 7.3018 9.2217 9.2217 9.2603 9.2603 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 ( 9370 PWs) bands (ev): -48.2479 -48.2479 -42.1592 -42.1592 -42.1582 -42.1582 -20.3085 -20.3085 -20.1311 -20.1311 -20.1297 -20.1297 -4.1380 -4.1380 0.8231 0.8231 2.7137 2.7137 3.1417 3.1417 6.4539 6.4539 7.7583 7.7583 7.9026 7.9026 9.2122 9.2122 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 ( 9369 PWs) bands (ev): -48.2479 -48.2479 -42.1595 -42.1595 -42.1579 -42.1579 -20.3084 -20.3084 -20.1309 -20.1309 -20.1297 -20.1297 -4.1992 -4.1992 0.9991 0.9991 2.5715 2.5715 3.4265 3.4265 6.7335 6.7335 7.6809 7.6809 7.7472 7.7472 9.4302 9.4302 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 ( 9337 PWs) bands (ev): -48.2479 -48.2479 -42.1596 -42.1596 -42.1577 -42.1577 -20.3085 -20.3085 -20.1308 -20.1308 -20.1300 -20.1300 -4.1607 -4.1607 1.3178 1.3178 2.2489 2.2489 2.8798 2.8798 6.7027 6.7027 7.6762 7.6762 7.7263 7.7263 9.9387 9.9388 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 ( 9336 PWs) bands (ev): -48.2479 -48.2479 -42.1595 -42.1595 -42.1579 -42.1579 -20.3087 -20.3087 -20.1310 -20.1310 -20.1303 -20.1303 -4.0552 -4.0552 1.2909 1.2909 2.0652 2.0652 2.6071 2.6071 5.5891 5.5891 7.3037 7.3037 9.7529 9.7529 9.9193 9.9193 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 ( 9362 PWs) bands (ev): -48.2479 -48.2479 -42.1592 -42.1592 -42.1582 -42.1582 -20.3088 -20.3088 -20.1310 -20.1310 -20.1305 -20.1305 -3.9896 -3.9896 1.3997 1.3997 1.9099 1.9099 2.0868 2.0868 6.2264 6.2264 7.6558 7.6558 8.9520 8.9520 9.8668 9.8668 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 ( 9362 PWs) bands (ev): -48.2479 -48.2479 -42.1587 -42.1587 -42.1587 -42.1587 -20.3087 -20.3087 -20.1310 -20.1310 -20.1302 -20.1302 -4.0343 -4.0343 1.1110 1.1110 2.0115 2.0115 2.5596 2.5596 7.1033 7.1033 7.3018 7.3018 9.2217 9.2217 9.2603 9.2603 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 ( 9377 PWs) bands (ev): -48.2479 -48.2479 -42.1587 -42.1587 -42.1587 -42.1587 -20.3087 -20.3087 -20.1310 -20.1310 -20.1302 -20.1302 -4.0344 -4.0344 1.2093 1.2093 1.6928 1.6928 2.8847 2.8847 6.1380 6.1380 9.0797 9.0797 9.2126 9.2127 9.4043 9.4046 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 ( 9362 PWs) bands (ev): -48.2479 -48.2479 -42.1587 -42.1587 -42.1587 -42.1587 -20.3087 -20.3087 -20.1310 -20.1310 -20.1302 -20.1302 -4.0343 -4.0343 1.1110 1.1110 2.0115 2.0115 2.5596 2.5596 7.1033 7.1033 7.3018 7.3018 9.2217 9.2217 9.2603 9.2603 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 4.6376 ev ! total energy = -147.12430749 Ry Harris-Foulkes estimate = -147.12430749 Ry estimated scf accuracy < 2.9E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -102.53776870 Ry hartree contribution = 53.74166201 Ry xc contribution = -34.42375892 Ry ewald contribution = -63.90444188 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 7 iterations Writing output data file NaLi2Sb.save init_run : 1.32s CPU 1.40s WALL ( 1 calls) electrons : 23.53s CPU 23.94s WALL ( 1 calls) Called by init_run: wfcinit : 1.10s CPU 1.12s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 19.66s CPU 19.98s WALL ( 8 calls) sum_band : 3.54s CPU 3.59s WALL ( 8 calls) v_of_rho : 0.03s CPU 0.04s WALL ( 8 calls) v_h : 0.00s CPU 0.00s WALL ( 8 calls) v_xc : 0.03s CPU 0.04s WALL ( 8 calls) newd : 0.29s CPU 0.31s WALL ( 8 calls) mix_rho : 0.02s CPU 0.02s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.10s CPU 0.09s WALL ( 544 calls) cegterg : 18.62s CPU 18.84s WALL ( 256 calls) Called by sum_band: sum_band:bec : 0.30s CPU 0.32s WALL ( 256 calls) addusdens : 0.27s CPU 0.27s WALL ( 8 calls) Called by *egterg: h_psi : 15.14s CPU 15.35s WALL ( 1053 calls) s_psi : 0.31s CPU 0.33s WALL ( 1053 calls) g_psi : 0.06s CPU 0.04s WALL ( 765 calls) cdiaghg : 2.57s CPU 2.49s WALL ( 989 calls) cegterg:over : 0.38s CPU 0.42s WALL ( 765 calls) cegterg:upda : 0.48s CPU 0.48s WALL ( 765 calls) cegterg:last : 0.10s CPU 0.14s WALL ( 256 calls) cdiaghg:chol : 0.17s CPU 0.16s WALL ( 989 calls) cdiaghg:inve : 0.04s CPU 0.03s WALL ( 989 calls) cdiaghg:para : 0.20s CPU 0.18s WALL ( 1978 calls) Called by h_psi: h_psi:vloc : 14.23s CPU 14.41s WALL ( 1053 calls) h_psi:vnl : 0.85s CPU 0.90s WALL ( 1053 calls) add_vuspsi : 0.37s CPU 0.41s WALL ( 1053 calls) General routines calbec : 0.60s CPU 0.61s WALL ( 1309 calls) fft : 0.05s CPU 0.05s WALL ( 154 calls) fftw : 15.99s CPU 16.20s WALL ( 91572 calls) Parallel routines fft_scatter : 5.41s CPU 5.35s WALL ( 91726 calls) PWSCF : 27.74s CPU 29.14s WALL This run was terminated on: 20:15:48 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=