Program PWSCF v.5.4.0 starts on 10Feb2017 at 21:47:16 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 & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 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 Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2P 2P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group 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 58 35 10 1796 851 135 Max 59 36 11 1802 870 139 Sum 2107 1285 379 64767 30923 4909 bravais-lattice index = 14 lattice parameter (alat) = 8.9533 a.u. unit-cell volume = 507.5031 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 3 number of electrons = 26.00 number of Kohn-Sham states= 34 kinetic-energy cutoff = 59.0000 Ry charge density cutoff = 386.0000 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)= 8.953330 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 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. # 2 for Mg read from file: /users/gautes/Pseudo/Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 99618f2d1dea131ec68d28ce241ef835 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 1129 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. # 3 for Ag read from file: /users/gautes/Pseudo/Ag.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 30ab375624a706b88a092e30a79375fd Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1237 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 Sb 5.00 121.76000 Sb( 1.00) Mg 10.00 24.30500 Mg( 1.00) Ag 11.00 107.86820 Ag( 1.00) 6 Sym. Ops. (no 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 = 2 120 deg rotation - cryst. axis [0,0,1] cryst. s( 2) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 2) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 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 -1 1 ) cart. s( 3) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 inv. 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 inv. 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 ) double point group C_3v (3m) there are 6 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3s_v -3s_v G_4 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 G_6 1.00 -1.00 -1.00 1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3s_v -3s_v G_4 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 G_6 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 2 3 120 deg rotation - cryst. axis [0,0,1] -2C3 -2 -3 120 deg rotation - cryst. axis [0,0,1] E 3s_v 4 5 -6 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 6 -4 -5 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: 64767 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 30923 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.12 Mb ( 238, 34) NL pseudopotentials 0.15 Mb ( 119, 82) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1802) G-vector shells 0.00 Mb ( 481) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.49 Mb ( 238, 136) Each subspace H/S matrix 0.02 Mb ( 34, 34) Each matrix 0.09 Mb ( 82, 2, 34) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000005 0.000000 Initial potential from superposition of free atoms starting charge 25.99809, renormalised to 26.00000 Starting wfc are 36 randomized atomic wfcs total cpu time spent up to now is 4.4 secs per-process dynamical memory: 4.3 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.3 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.53E-04, avg # of iterations = 3.3 total cpu time spent up to now is 12.0 secs total energy = -230.97070927 Ry Harris-Foulkes estimate = -230.98780739 Ry estimated scf accuracy < 0.03918831 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.51E-04, avg # of iterations = 2.2 total cpu time spent up to now is 15.1 secs total energy = -230.97564473 Ry Harris-Foulkes estimate = -230.97782789 Ry estimated scf accuracy < 0.00443829 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.71E-05, avg # of iterations = 3.3 total cpu time spent up to now is 19.1 secs total energy = -230.97665681 Ry Harris-Foulkes estimate = -230.97736094 Ry estimated scf accuracy < 0.00130485 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.02E-06, avg # of iterations = 2.5 total cpu time spent up to now is 22.6 secs total energy = -230.97696679 Ry Harris-Foulkes estimate = -230.97721109 Ry estimated scf accuracy < 0.00054470 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.09E-06, avg # of iterations = 2.2 total cpu time spent up to now is 26.0 secs total energy = -230.97708501 Ry Harris-Foulkes estimate = -230.97708502 Ry estimated scf accuracy < 0.00000644 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.48E-08, avg # of iterations = 3.1 total cpu time spent up to now is 29.6 secs total energy = -230.97708670 Ry Harris-Foulkes estimate = -230.97708664 Ry estimated scf accuracy < 0.00000007 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.80E-10, avg # of iterations = 3.5 total cpu time spent up to now is 33.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3839 PWs) bands (ev): -69.7417 -69.7417 -36.6817 -36.6817 -36.3933 -36.3933 -36.3933 -36.3933 -3.2156 -3.2156 1.3636 1.3636 1.3636 1.3636 1.6579 1.6579 2.1718 2.1718 2.1718 2.1718 6.2673 6.2673 7.1981 7.1981 7.7690 7.7690 7.7690 7.7690 9.9667 9.9667 10.2253 10.2253 10.2253 10.2253 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 0.9634 0.9634 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 0.2041 ( 3861 PWs) bands (ev): -69.7417 -69.7417 -36.6818 -36.6818 -36.3933 -36.3933 -36.3933 -36.3933 -3.0337 -3.0337 1.3412 1.3412 1.3726 1.4044 1.6748 1.6748 2.1406 2.1406 2.1648 2.2086 5.1353 5.1353 6.9873 6.9873 7.3625 7.3919 7.7111 7.7111 10.3070 10.3070 10.4542 10.4542 10.4740 10.4824 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 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4082 ( 3873 PWs) bands (ev): -69.7417 -69.7417 -36.6818 -36.6818 -36.3934 -36.3934 -36.3933 -36.3933 -2.6059 -2.6059 1.3491 1.3491 1.4106 1.4441 1.7593 1.7593 2.0801 2.0801 2.2139 2.2609 3.3678 3.3678 6.4532 6.4532 6.7989 6.8263 7.7588 7.7588 10.0425 10.0425 10.1027 10.1126 10.6946 10.6946 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.6124 ( 3852 PWs) bands (ev): -69.7417 -69.7417 -36.6818 -36.6818 -36.3934 -36.3934 -36.3933 -36.3933 -2.3454 -2.3454 1.4406 1.4406 1.5754 1.5754 1.7834 1.7834 1.9776 1.9776 2.2750 2.2750 2.4585 2.4585 6.2188 6.2188 6.5776 6.5776 7.7734 7.7734 9.8304 9.8304 9.8615 9.8615 10.5482 10.5482 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.0680 ( 3861 PWs) bands (ev): -69.7417 -69.7417 -36.6818 -36.6818 -36.3933 -36.3933 -36.3933 -36.3933 -3.0337 -3.0337 1.3412 1.3412 1.3726 1.4044 1.6748 1.6748 2.1406 2.1406 2.1648 2.2086 5.1353 5.1354 6.9873 6.9873 7.3625 7.3919 7.7111 7.7111 10.3070 10.3070 10.4542 10.4542 10.4740 10.4824 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 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.1361 ( 3863 PWs) bands (ev): -69.7417 -69.7417 -36.6818 -36.6818 -36.3933 -36.3933 -36.3933 -36.3933 -2.9733 -2.9733 1.3038 1.3038 1.4252 1.4252 1.6862 1.6862 2.1301 2.1301 2.1926 2.1926 5.2813 5.2813 6.4137 6.4137 6.6496 6.6496 8.3164 8.3164 9.3008 9.3008 10.9864 10.9864 11.2663 11.2663 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.3402 ( 3880 PWs) bands (ev): -69.7417 -69.7417 -36.6818 -36.6818 -36.3934 -36.3934 -36.3933 -36.3933 -2.6250 -2.6243 1.2744 1.2861 1.4710 1.4874 1.7619 1.7738 2.0720 2.1219 2.1990 2.2505 3.9746 3.9802 5.7397 5.7425 6.0001 6.0336 8.1426 8.2444 9.6506 9.8267 10.5472 10.6512 11.3453 11.3552 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.6804 ( 3884 PWs) bands (ev): -69.7417 -69.7417 -36.6819 -36.6818 -36.3935 -36.3935 -36.3934 -36.3934 -2.2889 -2.2873 1.4120 1.4253 1.5292 1.6375 1.8431 1.8563 1.9967 2.1295 2.2917 2.3061 2.6201 2.6274 5.1289 5.1340 5.8890 5.8892 8.2819 8.3229 9.7405 9.7888 10.7077 10.7093 11.7850 11.8486 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.4763 ( 3875 PWs) bands (ev): -69.7417 -69.7417 -36.6818 -36.6818 -36.3935 -36.3934 -36.3933 -36.3933 -2.3754 -2.3738 1.3901 1.4139 1.4702 1.5455 1.8230 1.8396 2.0335 2.0771 2.2412 2.2930 2.9839 3.0072 4.9111 4.9289 6.3374 6.3587 8.6232 8.6320 9.6057 9.6224 10.3451 10.3502 11.7961 11.8573 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.2722 ( 3873 PWs) bands (ev): -69.7417 -69.7417 -36.6818 -36.6818 -36.3934 -36.3934 -36.3933 -36.3933 -2.7667 -2.7661 1.2981 1.3209 1.4113 1.4547 1.7284 1.7319 2.0943 2.1150 2.1827 2.2435 4.3414 4.3477 5.5229 5.5254 7.0513 7.0864 8.5631 8.5956 9.8205 9.9400 10.2043 10.2198 10.7366 10.8309 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.1361 ( 3873 PWs) bands (ev): -69.7417 -69.7417 -36.6818 -36.6818 -36.3934 -36.3934 -36.3933 -36.3933 -2.6059 -2.6059 1.3491 1.3491 1.4106 1.4441 1.7593 1.7593 2.0801 2.0801 2.2139 2.2609 3.3678 3.3678 6.4532 6.4532 6.7989 6.8263 7.7588 7.7588 10.0425 10.0425 10.1027 10.1126 10.6946 10.6946 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.0680 ( 3880 PWs) bands (ev): -69.7417 -69.7417 -36.6818 -36.6818 -36.3934 -36.3934 -36.3933 -36.3933 -2.6250 -2.6243 1.2744 1.2861 1.4710 1.4874 1.7619 1.7738 2.0720 2.1219 2.1990 2.2505 3.9746 3.9802 5.7397 5.7425 6.0001 6.0336 8.1426 8.2444 9.6506 9.8267 10.5471 10.6512 11.3453 11.3552 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.2722 ( 3924 PWs) bands (ev): -69.7417 -69.7417 -36.6819 -36.6819 -36.3935 -36.3935 -36.3935 -36.3935 -2.4085 -2.4085 1.2385 1.2385 1.5659 1.5659 1.8284 1.8284 2.0915 2.0915 2.2474 2.2474 3.9246 3.9246 5.1892 5.1892 5.3673 5.3673 7.0110 7.0110 9.0256 9.0256 12.3074 12.3074 12.8724 12.8724 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.7485 ( 3904 PWs) bands (ev): -69.7417 -69.7417 -36.6819 -36.6819 -36.3935 -36.3935 -36.3934 -36.3934 -2.1539 -2.1522 1.3669 1.3967 1.5756 1.6905 1.8551 1.9222 2.0588 2.2362 2.2733 2.3092 3.0625 3.1317 4.2358 4.2812 5.1000 5.1055 7.3217 7.3850 9.5283 9.6162 12.2437 12.2567 12.5265 12.5377 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 0.0030 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.5443 ( 3893 PWs) bands (ev): -69.7417 -69.7417 -36.6819 -36.6819 -36.3935 -36.3935 -36.3934 -36.3934 -2.1410 -2.1384 1.4407 1.4849 1.5857 1.8582 1.8859 1.9150 2.0424 2.2093 2.3090 2.3818 2.6764 2.8133 3.7020 3.7999 5.5421 5.5553 7.9388 7.9823 10.7822 11.0143 11.4580 11.4893 11.9963 12.0966 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.3402 ( 3875 PWs) bands (ev): -69.7417 -69.7417 -36.6818 -36.6818 -36.3935 -36.3934 -36.3933 -36.3933 -2.3754 -2.3738 1.3901 1.4139 1.4702 1.5455 1.8230 1.8396 2.0335 2.0771 2.2412 2.2930 2.9839 3.0072 4.9111 4.9289 6.3374 6.3587 8.6232 8.6320 9.6057 9.6224 10.3451 10.3502 11.7961 11.8573 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2041 ( 3852 PWs) bands (ev): -69.7417 -69.7417 -36.6818 -36.6818 -36.3934 -36.3934 -36.3933 -36.3933 -2.3454 -2.3454 1.4406 1.4406 1.5754 1.5754 1.7834 1.7834 1.9776 1.9776 2.2750 2.2750 2.4585 2.4585 6.2188 6.2188 6.5776 6.5776 7.7734 7.7734 9.8304 9.8304 9.8615 9.8615 10.5482 10.5482 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.4082 ( 3884 PWs) bands (ev): -69.7417 -69.7417 -36.6819 -36.6818 -36.3935 -36.3935 -36.3934 -36.3934 -2.2889 -2.2873 1.4120 1.4253 1.5292 1.6375 1.8431 1.8563 1.9967 2.1295 2.2917 2.3061 2.6201 2.6274 5.1289 5.1340 5.8890 5.8892 8.2819 8.3229 9.7405 9.7888 10.7077 10.7093 11.7850 11.8486 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.6124 ( 3904 PWs) bands (ev): -69.7417 -69.7417 -36.6819 -36.6819 -36.3935 -36.3935 -36.3934 -36.3934 -2.1539 -2.1522 1.3669 1.3967 1.5756 1.6905 1.8551 1.9222 2.0588 2.2362 2.2733 2.3092 3.0625 3.1317 4.2358 4.2812 5.1000 5.1055 7.3217 7.3850 9.5283 9.6162 12.2437 12.2567 12.5265 12.5377 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 0.0030 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.4082 ( 3892 PWs) bands (ev): -69.7417 -69.7417 -36.6819 -36.6819 -36.3935 -36.3935 -36.3934 -36.3934 -2.0732 -2.0732 1.3710 1.3710 1.7009 1.7009 1.8545 1.8545 2.1318 2.1318 2.3070 2.3070 3.0022 3.0022 4.6614 4.6614 4.8503 4.8503 6.5485 6.5485 8.7525 8.7525 13.7743 13.7744 14.2196 14.2197 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.2041 ( 3880 PWs) bands (ev): -69.7417 -69.7417 -36.6818 -36.6818 -36.3934 -36.3934 -36.3933 -36.3933 -2.6250 -2.6243 1.2744 1.2861 1.4710 1.4874 1.7619 1.7738 2.0720 2.1219 2.1990 2.2505 3.9746 3.9802 5.7397 5.7425 6.0001 6.0336 8.1426 8.2444 9.6506 9.8267 10.5471 10.6512 11.3453 11.3552 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.0000 ( 3873 PWs) bands (ev): -69.7417 -69.7417 -36.6818 -36.6818 -36.3934 -36.3934 -36.3933 -36.3933 -2.7667 -2.7661 1.2981 1.3209 1.4113 1.4547 1.7284 1.7319 2.0943 2.1150 2.1827 2.2435 4.3414 4.3477 5.5229 5.5254 7.0513 7.0864 8.5630 8.5956 9.8205 9.9400 10.2043 10.2198 10.7366 10.8309 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.8165 ( 3895 PWs) bands (ev): -69.7417 -69.7417 -36.6819 -36.6819 -36.3935 -36.3935 -36.3934 -36.3934 -2.3133 -2.3115 1.3465 1.3736 1.5120 1.5828 1.8369 1.8842 2.0408 2.1418 2.2374 2.2913 3.3591 3.4337 4.3494 4.4714 5.4394 5.5281 8.5400 8.6103 9.8841 9.9957 10.2695 10.3448 12.3112 12.4258 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.6124 ( 3880 PWs) bands (ev): -69.7417 -69.7417 -36.6819 -36.6818 -36.3935 -36.3935 -36.3934 -36.3934 -2.1408 -2.1383 1.4562 1.4969 1.5633 1.8296 1.8730 1.9059 2.1088 2.1274 2.3746 2.4571 2.5830 2.6770 4.0081 4.1181 5.0238 5.1082 9.0859 9.1367 9.4712 9.4888 11.2224 11.4667 12.3556 12.4500 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736 0.1361 ( 3884 PWs) bands (ev): -69.7417 -69.7417 -36.6819 -36.6818 -36.3935 -36.3935 -36.3934 -36.3934 -2.2889 -2.2873 1.4120 1.4253 1.5292 1.6375 1.8431 1.8563 1.9967 2.1295 2.2917 2.3061 2.6201 2.6274 5.1289 5.1340 5.8890 5.8892 8.2819 8.3229 9.7405 9.7888 10.7077 10.7093 11.7850 11.8486 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736 0.3402 ( 3875 PWs) bands (ev): -69.7417 -69.7417 -36.6818 -36.6818 -36.3935 -36.3934 -36.3933 -36.3933 -2.3754 -2.3738 1.3901 1.4139 1.4702 1.5455 1.8230 1.8396 2.0335 2.0771 2.2412 2.2930 2.9839 3.0072 4.9111 4.9289 6.3374 6.3587 8.6232 8.6320 9.6057 9.6224 10.3451 10.3502 11.7961 11.8574 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736 0.5443 ( 3895 PWs) bands (ev): -69.7417 -69.7417 -36.6819 -36.6819 -36.3935 -36.3935 -36.3934 -36.3934 -2.3133 -2.3115 1.3465 1.3736 1.5120 1.5828 1.8369 1.8842 2.0408 2.1418 2.2374 2.2913 3.3591 3.4337 4.3494 4.4714 5.4394 5.5281 8.5400 8.6103 9.8841 9.9957 10.2695 10.3448 12.3112 12.4258 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736-0.4763 ( 3904 PWs) bands (ev): -69.7417 -69.7417 -36.6819 -36.6819 -36.3935 -36.3935 -36.3934 -36.3934 -2.1539 -2.1522 1.3669 1.3967 1.5756 1.6905 1.8551 1.9222 2.0588 2.2362 2.2733 2.3092 3.0625 3.1317 4.2358 4.2812 5.1000 5.1055 7.3217 7.3850 9.5283 9.6162 12.2437 12.2567 12.5265 12.5377 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 0.0030 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736-0.2722 ( 3884 PWs) bands (ev): -69.7417 -69.7417 -36.6819 -36.6819 -36.3935 -36.3935 -36.3934 -36.3934 -2.0677 -2.0653 1.4575 1.5358 1.5562 1.7576 1.9367 1.9812 2.0365 2.2427 2.3550 2.4300 2.8243 2.9260 3.8629 3.9402 4.4567 4.5588 8.1666 8.2206 9.9405 10.0513 11.1815 11.2235 12.6851 12.8197 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736-0.0680 ( 3880 PWs) bands (ev): -69.7417 -69.7417 -36.6819 -36.6818 -36.3935 -36.3935 -36.3934 -36.3934 -2.1408 -2.1383 1.4562 1.4969 1.5633 1.8296 1.8730 1.9059 2.1088 2.1274 2.3746 2.4571 2.5830 2.6770 4.0081 4.1181 5.0238 5.1082 9.0859 9.1367 9.4712 9.4888 11.2224 11.4667 12.3556 12.4500 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5774 0.0000 ( 3893 PWs) bands (ev): -69.7417 -69.7417 -36.6819 -36.6819 -36.3935 -36.3935 -36.3934 -36.3934 -2.1410 -2.1384 1.4407 1.4849 1.5857 1.8582 1.8859 1.9150 2.0424 2.2093 2.3090 2.3818 2.6764 2.8133 3.7020 3.7999 5.5421 5.5553 7.9388 7.9823 10.7822 11.0143 11.4580 11.4893 11.9963 12.0966 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5774 0.2041 ( 3880 PWs) bands (ev): -69.7417 -69.7417 -36.6819 -36.6818 -36.3935 -36.3935 -36.3934 -36.3934 -2.1408 -2.1383 1.4562 1.4969 1.5633 1.8296 1.8730 1.9059 2.1088 2.1274 2.3746 2.4571 2.5830 2.6770 4.0081 4.1181 5.0238 5.1082 9.0859 9.1367 9.4712 9.4888 11.2224 11.4667 12.3556 12.4501 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 7.2426 ev ! total energy = -230.97708674 Ry Harris-Foulkes estimate = -230.97708674 Ry estimated scf accuracy < 3.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -141.60603190 Ry hartree contribution = 81.28730140 Ry xc contribution = -52.07537080 Ry ewald contribution = -118.58298164 Ry smearing contrib. (-TS) = -0.00000381 Ry convergence has been achieved in 7 iterations Writing output data file MgAgSb.save init_run : 3.09s CPU 1.65s WALL ( 1 calls) electrons : 56.59s CPU 29.43s WALL ( 1 calls) Called by init_run: wfcinit : 1.91s CPU 1.00s WALL ( 1 calls) potinit : 0.11s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 46.03s CPU 23.89s WALL ( 8 calls) sum_band : 8.93s CPU 4.66s WALL ( 8 calls) v_of_rho : 0.10s CPU 0.05s WALL ( 8 calls) v_h : 0.00s CPU 0.00s WALL ( 8 calls) v_xc : 0.09s CPU 0.04s WALL ( 8 calls) newd : 1.64s CPU 0.87s WALL ( 8 calls) mix_rho : 0.08s CPU 0.04s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.15s CPU 0.08s WALL ( 544 calls) cegterg : 44.60s CPU 23.17s WALL ( 256 calls) Called by sum_band: sum_band:bec : 1.88s CPU 0.93s WALL ( 256 calls) addusdens : 0.91s CPU 0.50s WALL ( 8 calls) Called by *egterg: h_psi : 32.25s CPU 16.84s WALL ( 1070 calls) s_psi : 1.03s CPU 0.54s WALL ( 1070 calls) g_psi : 0.04s CPU 0.02s WALL ( 782 calls) cdiaghg : 10.28s CPU 5.27s WALL ( 1006 calls) cegterg:over : 0.94s CPU 0.48s WALL ( 782 calls) cegterg:upda : 0.76s CPU 0.40s WALL ( 782 calls) cegterg:last : 0.30s CPU 0.14s WALL ( 256 calls) cdiaghg:chol : 0.57s CPU 0.29s WALL ( 1006 calls) cdiaghg:inve : 0.14s CPU 0.09s WALL ( 1006 calls) cdiaghg:para : 0.62s CPU 0.32s WALL ( 2012 calls) Called by h_psi: h_psi:vloc : 29.75s CPU 15.57s WALL ( 1070 calls) h_psi:vnl : 2.43s CPU 1.24s WALL ( 1070 calls) add_vuspsi : 1.44s CPU 0.72s WALL ( 1070 calls) General routines calbec : 1.22s CPU 0.67s WALL ( 1326 calls) fft : 0.46s CPU 0.23s WALL ( 242 calls) ffts : 0.04s CPU 0.02s WALL ( 64 calls) fftw : 33.20s CPU 17.39s WALL ( 112616 calls) interpolate : 0.10s CPU 0.05s WALL ( 64 calls) Parallel routines fft_scatter : 11.32s CPU 5.95s WALL ( 112922 calls) PWSCF : 1m 3.13s CPU 0m35.72s WALL This run was terminated on: 21:47:52 10Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=