Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 8: 4:28 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 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 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 Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 26 22 6 1250 933 136 Max 27 23 7 1259 952 141 Sum 1917 1591 437 90295 67975 9953 bravais-lattice index = 14 lattice parameter (alat) = 7.8588 a.u. unit-cell volume = 1421.0639 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 76.00 number of Kohn-Sham states= 92 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 242.0000 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)= 7.858803 celldm(2)= 1.616130 celldm(3)= 1.811624 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.616130 0.000000 ) a(3) = ( 0.000000 0.000000 1.811624 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.618762 -0.000000 ) b(3) = ( 0.000000 0.000000 0.551991 ) PseudoPot. # 1 for Zr read from file: /users/gautes/Pseudo/Zr.rel-pbe-n-nc.UPF MD5 check sum: 453101d5cee66cf3691e2371f73c5d7d Pseudo is Norm-conserving + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1225 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 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 Ni read from file: /users/gautes/Pseudo/Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 9d95a5a85785a32f0d1fefdc4874c578 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 1195 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 Zr 4.00 91.22400 Zr( 1.00) Sb 5.00 121.76000 Sb( 1.00) Ni 10.00 58.69340 Ni( 1.00) 8 Sym. Ops., with inversion, found ( 6 have fractional translation) 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.8080650 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.9058119 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( -0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.8080650 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.9058119 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( -0.5000000 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.8080650 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.9058119 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.8080650 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.9058119 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [0,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 12 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.1839970), wk = 0.0444444 k( 3) = ( 0.0000000 0.2062540 -0.0000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.2062540 0.1839970), wk = 0.0888889 k( 5) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 6) = ( 0.2000000 -0.0000000 0.1839970), wk = 0.0888889 k( 7) = ( 0.2000000 0.2062540 -0.0000000), wk = 0.0888889 k( 8) = ( 0.2000000 0.2062540 0.1839970), wk = 0.1777778 k( 9) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 10) = ( 0.4000000 -0.0000000 0.1839970), wk = 0.0888889 k( 11) = ( 0.4000000 0.2062540 -0.0000000), wk = 0.0888889 k( 12) = ( 0.4000000 0.2062540 0.1839970), wk = 0.1777778 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0444444 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0888889 k( 5) = ( 0.2000000 -0.0000000 0.0000000), wk = 0.0444444 k( 6) = ( 0.2000000 -0.0000000 0.3333333), wk = 0.0888889 k( 7) = ( 0.2000000 0.3333333 0.0000000), wk = 0.0888889 k( 8) = ( 0.2000000 0.3333333 0.3333333), wk = 0.1777778 k( 9) = ( 0.4000000 -0.0000000 0.0000000), wk = 0.0444444 k( 10) = ( 0.4000000 -0.0000000 0.3333333), wk = 0.0888889 k( 11) = ( 0.4000000 0.3333333 0.0000000), wk = 0.0888889 k( 12) = ( 0.4000000 0.3333333 0.3333333), wk = 0.1777778 Dense grid: 90295 G-vectors FFT dimensions: ( 40, 64, 72) Smooth grid: 67975 G-vectors FFT dimensions: ( 36, 60, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.34 Mb ( 240, 92) NL pseudopotentials 0.62 Mb ( 120, 336) Each V/rho on FFT grid 0.04 Mb ( 2560) Each G-vector array 0.01 Mb ( 1253) G-vector shells 0.00 Mb ( 640) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.35 Mb ( 240, 368) Each subspace H/S matrix 0.06 Mb ( 61, 61) Each matrix 0.94 Mb ( 336, 2, 92) Arrays for rho mixing 0.31 Mb ( 2560, 8) Initial potential from superposition of free atoms starting charge 75.98800, renormalised to 76.00000 Starting wfc are 176 randomized atomic wfcs total cpu time spent up to now is 6.3 secs per-process dynamical memory: 42.3 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 12.2 secs total energy = -519.05584638 Ry Harris-Foulkes estimate = -522.04526853 Ry estimated scf accuracy < 3.45057909 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.54E-03, avg # of iterations = 9.7 total cpu time spent up to now is 28.1 secs total energy = -509.00411210 Ry Harris-Foulkes estimate = -539.71578551 Ry estimated scf accuracy < 215.63698342 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.54E-03, avg # of iterations = 4.7 total cpu time spent up to now is 42.9 secs total energy = -521.65187242 Ry Harris-Foulkes estimate = -521.79099810 Ry estimated scf accuracy < 0.68568452 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.02E-04, avg # of iterations = 1.4 total cpu time spent up to now is 48.1 secs total energy = -521.59668844 Ry Harris-Foulkes estimate = -521.68928465 Ry estimated scf accuracy < 0.44828974 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.90E-04, avg # of iterations = 2.6 total cpu time spent up to now is 54.1 secs total energy = -521.60591914 Ry Harris-Foulkes estimate = -521.63175357 Ry estimated scf accuracy < 0.09892873 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-04, avg # of iterations = 4.9 total cpu time spent up to now is 64.9 secs total energy = -521.65223534 Ry Harris-Foulkes estimate = -521.65336690 Ry estimated scf accuracy < 0.04347859 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.72E-05, avg # of iterations = 1.0 total cpu time spent up to now is 69.7 secs total energy = -521.63594440 Ry Harris-Foulkes estimate = -521.65253964 Ry estimated scf accuracy < 0.04019697 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.29E-05, avg # of iterations = 2.9 total cpu time spent up to now is 75.9 secs total energy = -521.64388113 Ry Harris-Foulkes estimate = -521.64394900 Ry estimated scf accuracy < 0.00122670 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.61E-06, avg # of iterations = 5.8 total cpu time spent up to now is 87.3 secs total energy = -521.64432296 Ry Harris-Foulkes estimate = -521.64462977 Ry estimated scf accuracy < 0.00196182 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.61E-06, avg # of iterations = 1.1 total cpu time spent up to now is 92.1 secs total energy = -521.64389163 Ry Harris-Foulkes estimate = -521.64435086 Ry estimated scf accuracy < 0.00105742 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-06, avg # of iterations = 3.8 total cpu time spent up to now is 99.7 secs total energy = -521.64415157 Ry Harris-Foulkes estimate = -521.64421862 Ry estimated scf accuracy < 0.00023087 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.04E-07, avg # of iterations = 1.9 total cpu time spent up to now is 104.9 secs total energy = -521.64416577 Ry Harris-Foulkes estimate = -521.64417435 Ry estimated scf accuracy < 0.00003420 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.50E-08, avg # of iterations = 4.2 total cpu time spent up to now is 114.2 secs total energy = -521.64418014 Ry Harris-Foulkes estimate = -521.64418005 Ry estimated scf accuracy < 0.00000088 Ry iteration # 14 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-09, avg # of iterations = 3.7 total cpu time spent up to now is 122.4 secs total energy = -521.64418033 Ry Harris-Foulkes estimate = -521.64418045 Ry estimated scf accuracy < 0.00000034 Ry iteration # 15 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.49E-10, avg # of iterations = 4.2 total cpu time spent up to now is 132.7 secs total energy = -521.64418145 Ry Harris-Foulkes estimate = -521.64418161 Ry estimated scf accuracy < 0.00000104 Ry iteration # 16 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.49E-10, avg # of iterations = 2.5 total cpu time spent up to now is 139.3 secs total energy = -521.64418163 Ry Harris-Foulkes estimate = -521.64418154 Ry estimated scf accuracy < 0.00000047 Ry iteration # 17 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.49E-10, avg # of iterations = 2.0 total cpu time spent up to now is 146.0 secs total energy = -521.64418140 Ry Harris-Foulkes estimate = -521.64418188 Ry estimated scf accuracy < 0.00000060 Ry iteration # 18 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.49E-10, avg # of iterations = 3.8 total cpu time spent up to now is 154.4 secs total energy = -521.64418189 Ry Harris-Foulkes estimate = -521.64418191 Ry estimated scf accuracy < 0.00000014 Ry iteration # 19 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.87E-10, avg # of iterations = 2.0 total cpu time spent up to now is 160.3 secs total energy = -521.64418189 Ry Harris-Foulkes estimate = -521.64418194 Ry estimated scf accuracy < 0.00000017 Ry iteration # 20 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.87E-10, avg # of iterations = 1.9 total cpu time spent up to now is 165.4 secs total energy = -521.64418189 Ry Harris-Foulkes estimate = -521.64418190 Ry estimated scf accuracy < 0.00000002 Ry iteration # 21 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.12E-11, avg # of iterations = 4.2 total cpu time spent up to now is 175.1 secs total energy = -521.64418190 Ry Harris-Foulkes estimate = -521.64418190 Ry estimated scf accuracy < 0.00000001 Ry iteration # 22 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.53E-11, avg # of iterations = 1.9 total cpu time spent up to now is 180.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8453 PWs) bands (ev): -0.9877 -0.9877 0.5482 0.5482 0.8145 0.8145 1.0001 1.0001 4.8000 4.8000 5.0508 5.0508 6.1572 6.1572 6.4884 6.4884 6.5582 6.5582 6.8377 6.8377 7.4211 7.4211 7.5465 7.5465 7.5540 7.5540 7.6633 7.6633 7.9743 7.9743 7.9823 7.9823 8.4570 8.4570 8.6311 8.6311 8.8000 8.8000 8.9058 8.9058 8.9290 8.9290 9.0251 9.0251 9.0643 9.0643 9.1649 9.1649 9.3664 9.3664 9.3985 9.3985 9.4670 9.4670 9.5852 9.5852 9.6419 9.6419 9.6484 9.6484 9.9138 9.9138 9.9862 9.9862 10.0791 10.0791 10.5893 10.5893 10.7886 10.7886 10.8243 10.8243 11.3827 11.3827 11.7571 11.7571 11.8098 11.8098 11.8887 11.8887 12.0304 12.0304 12.1417 12.1417 12.3452 12.3452 12.7669 12.7669 12.8550 12.8550 13.2324 13.2325 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.1840 ( 8486 PWs) bands (ev): -0.7309 -0.7309 -0.0651 -0.0651 1.0331 1.0331 1.0353 1.0353 4.9339 4.9339 5.6902 5.6902 5.9324 5.9324 6.2823 6.2823 6.5569 6.5569 6.9471 6.9471 7.1650 7.1650 7.2496 7.2496 7.6952 7.6952 7.7149 7.7149 7.9264 7.9264 7.9746 7.9746 8.7085 8.7085 8.7456 8.7456 8.8254 8.8254 8.8739 8.8739 8.9493 8.9493 8.9534 8.9534 9.0752 9.0752 9.1359 9.1359 9.3216 9.3216 9.3764 9.3764 9.4358 9.4358 9.4853 9.4853 9.6224 9.6224 9.6472 9.6472 9.6779 9.6779 10.1575 10.1575 10.1855 10.1855 10.3904 10.3904 10.5580 10.5580 10.7024 10.7024 10.8200 10.8200 11.2676 11.2676 11.6892 11.6892 12.0765 12.0765 12.0975 12.0975 12.3978 12.3978 12.4683 12.4683 12.9632 12.9632 13.0173 13.0173 13.1462 13.1462 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0913 0.0913 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2063-0.0000 ( 8486 PWs) bands (ev): -0.6674 -0.6674 0.1101 0.1101 0.8572 0.8572 0.9005 0.9005 4.6962 4.6962 5.0752 5.0752 6.0393 6.0393 6.8765 6.8765 7.0139 7.0139 7.1130 7.1130 7.3580 7.3580 7.4575 7.4575 7.4978 7.4978 7.5679 7.5679 7.6712 7.6712 7.9286 7.9286 8.4197 8.4197 8.7096 8.7096 8.7839 8.7839 8.8143 8.8143 9.0406 9.0406 9.0673 9.0673 9.1268 9.1268 9.2850 9.2850 9.3065 9.3065 9.3893 9.3893 9.4044 9.4044 9.4525 9.4525 9.5033 9.5033 9.8582 9.8582 10.1229 10.1229 10.2357 10.2357 10.4658 10.4658 10.6223 10.6223 10.6477 10.6477 10.9435 10.9435 11.1974 11.1974 11.3922 11.3922 11.4773 11.4773 11.6784 11.6784 11.8003 11.8003 12.3508 12.3508 12.4053 12.4053 12.7904 12.7904 12.9893 12.9893 13.1706 13.1706 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9460 0.9460 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2063 0.1840 ( 8482 PWs) bands (ev): -0.4494 -0.4494 0.0050 0.0050 0.6462 0.6462 0.8337 0.8337 5.1126 5.1126 5.4882 5.4882 5.7578 5.7578 6.4596 6.4596 7.0228 7.0228 7.1615 7.1615 7.2724 7.2724 7.4521 7.4521 7.5292 7.5292 7.6068 7.6068 7.7510 7.7510 7.8136 7.8136 8.5564 8.5564 8.7872 8.7872 8.8566 8.8566 8.8763 8.8763 8.9780 8.9780 9.0924 9.0924 9.1443 9.1443 9.1713 9.1713 9.2755 9.2755 9.3067 9.3067 9.4225 9.4225 9.5458 9.5458 9.6143 9.6143 9.6500 9.6500 9.7809 9.7809 9.9965 9.9965 10.4579 10.4579 10.5995 10.5995 10.7321 10.7321 10.7654 10.7654 10.9042 10.9042 11.2060 11.2060 11.6012 11.6012 11.8919 11.8919 12.0765 12.0765 12.1380 12.1380 12.7204 12.7204 12.9262 12.9262 12.9849 12.9849 13.0910 13.0910 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9030 0.9030 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0000-0.0000 ( 8490 PWs) bands (ev): -0.6642 -0.6642 0.6779 0.6779 0.9463 0.9463 1.0340 1.0340 5.0752 5.0752 5.1708 5.1708 6.1190 6.1190 6.3263 6.3263 6.4464 6.4464 6.7490 6.7490 7.0023 7.0023 7.0914 7.0914 7.4282 7.4282 7.5853 7.5853 7.6701 7.6701 8.1404 8.1404 8.6555 8.6555 8.7437 8.7437 8.7928 8.7928 8.8480 8.8480 8.8953 8.8953 8.9313 8.9313 9.0256 9.0256 9.2121 9.2121 9.2946 9.2946 9.3253 9.3253 9.3905 9.3905 9.4231 9.4231 9.5180 9.5180 9.5761 9.5761 9.7334 9.7334 9.7736 9.7736 10.0390 10.0390 10.5298 10.5298 10.5649 10.5649 10.6104 10.6104 10.8832 10.8832 11.5045 11.5045 11.5471 11.5471 11.9387 11.9387 11.9860 11.9860 12.5353 12.5353 12.5999 12.5999 12.7347 12.7347 12.8926 12.8926 13.0014 13.0014 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0000 0.1840 ( 8482 PWs) bands (ev): -0.4263 -0.4263 0.1748 0.1748 1.0629 1.0629 1.0798 1.0798 5.2341 5.2341 5.7938 5.7938 5.9113 5.9113 6.1793 6.1793 6.4046 6.4046 6.6783 6.6783 6.7650 6.7650 6.9633 6.9633 7.5369 7.5369 7.5836 7.5836 7.8341 7.8341 8.1529 8.1529 8.5823 8.5823 8.6470 8.6470 8.7884 8.7884 8.8359 8.8359 8.8863 8.8863 8.9439 8.9439 9.0072 9.0072 9.2414 9.2414 9.3052 9.3052 9.3375 9.3375 9.3826 9.3826 9.4758 9.4758 9.5344 9.5344 9.5832 9.5832 9.6281 9.6281 9.8821 9.8821 10.1032 10.1032 10.1907 10.1907 10.4337 10.4337 10.5524 10.5524 10.7944 10.7944 11.0546 11.0546 11.9117 11.9117 12.1673 12.1673 12.2042 12.2042 12.4621 12.4621 12.5786 12.5786 12.7307 12.7307 12.8662 12.8662 12.9467 12.9467 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2063-0.0000 ( 8471 PWs) bands (ev): -0.3758 -0.3758 0.3029 0.3029 0.9667 0.9667 0.9819 0.9819 5.0215 5.0215 5.1901 5.1901 5.8363 5.8363 6.4628 6.4628 6.7161 6.7161 6.8930 6.8930 7.1529 7.1529 7.2471 7.2471 7.4377 7.4377 7.4888 7.4888 7.5882 7.5882 7.7518 7.7518 8.6950 8.6950 8.7515 8.7515 8.8014 8.8014 8.8876 8.8876 8.9188 8.9188 8.9821 8.9821 9.1051 9.1051 9.2102 9.2102 9.2935 9.2935 9.3625 9.3625 9.4127 9.4127 9.5261 9.5261 9.5860 9.5860 9.6983 9.6983 9.8228 9.8228 9.9218 9.9218 10.1027 10.1027 10.2702 10.2702 10.5363 10.5363 10.7388 10.7388 10.9430 10.9430 11.1431 11.1431 11.5360 11.5360 11.5575 11.5575 12.2452 12.2452 12.2607 12.2607 12.6502 12.6502 12.7390 12.7390 12.9587 12.9587 13.2717 13.2717 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9989 0.9989 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2063 0.1840 ( 8479 PWs) bands (ev): -0.1785 -0.1785 0.2168 0.2168 0.7881 0.7881 0.9303 0.9303 5.2901 5.2901 5.4707 5.4707 5.6600 5.6600 6.1364 6.1364 6.7996 6.7996 6.9760 6.9760 7.0810 7.0810 7.1761 7.1761 7.5193 7.5193 7.5723 7.5723 7.6474 7.6474 7.7518 7.7518 8.6844 8.6844 8.7440 8.7440 8.8004 8.8004 8.8568 8.8568 8.9160 8.9160 8.9652 8.9652 9.0418 9.0418 9.1548 9.1548 9.2441 9.2441 9.3080 9.3080 9.3921 9.3921 9.4712 9.4712 9.6382 9.6382 9.6815 9.6815 9.7919 9.7919 9.9014 9.9014 10.1757 10.1757 10.2675 10.2675 10.6995 10.6995 10.7910 10.7910 10.9081 10.9081 11.1278 11.1278 11.3956 11.3956 11.7043 11.7043 11.8416 11.8416 12.2866 12.2866 12.5760 12.5760 12.8322 12.8322 13.0943 13.0943 13.3107 13.3107 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0000-0.0000 ( 8488 PWs) bands (ev): 0.1696 0.1696 0.9248 0.9248 0.9387 0.9387 1.0639 1.0639 5.0435 5.0435 5.3375 5.3375 5.5128 5.5128 5.8359 5.8359 6.1008 6.1008 6.8417 6.8417 6.9808 6.9808 7.2515 7.2515 7.4325 7.4325 7.6463 7.6463 7.7059 7.7059 7.8085 7.8085 8.5213 8.5213 8.7656 8.7656 8.8365 8.8365 8.8626 8.8626 8.9932 8.9932 9.0228 9.0228 9.0947 9.0947 9.1141 9.1141 9.1767 9.1767 9.2450 9.2450 9.2624 9.2624 9.3461 9.3461 9.3628 9.3628 9.3832 9.3832 9.5179 9.5179 9.5411 9.5411 9.7571 9.7571 9.9095 9.9095 10.1276 10.1276 10.3214 10.3214 11.2301 11.2301 11.2857 11.2857 11.3921 11.3921 11.9372 11.9372 12.2121 12.2121 12.3727 12.3727 12.4252 12.4252 12.5348 12.5348 12.6159 12.6159 12.8861 12.8861 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6128 0.6128 0.0258 0.0258 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0000 0.1840 ( 8502 PWs) bands (ev): 0.3343 0.3343 0.6975 0.6975 0.9945 0.9945 1.0437 1.0437 4.7250 4.7250 4.9479 4.9479 5.8934 5.8934 6.2134 6.2134 6.3842 6.3842 6.7880 6.7880 7.1850 7.1850 7.2553 7.2553 7.4468 7.4468 7.6083 7.6083 7.6291 7.6291 7.7830 7.7830 8.6524 8.6524 8.6804 8.6804 8.7260 8.7260 8.8354 8.8354 8.9110 8.9110 9.0059 9.0059 9.0429 9.0429 9.1119 9.1119 9.1816 9.1816 9.2034 9.2034 9.2989 9.2989 9.3453 9.3453 9.3804 9.3804 9.4251 9.4251 9.5023 9.5023 9.5889 9.5889 9.7873 9.7873 9.9019 9.9019 10.1656 10.1656 10.2278 10.2278 10.6866 10.6866 10.8493 10.8493 11.7934 11.7934 11.9043 11.9043 12.2693 12.2693 12.5068 12.5068 12.6932 12.6932 12.7350 12.7350 12.7918 12.7918 12.8610 12.8610 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2063-0.0000 ( 8479 PWs) bands (ev): 0.3535 0.3535 0.7402 0.7402 0.9667 0.9667 1.0316 1.0316 5.1619 5.1619 5.2927 5.2927 5.3669 5.3669 5.6573 5.6573 6.2225 6.2225 6.9732 6.9732 7.0674 7.0674 7.2917 7.2917 7.4070 7.4070 7.4667 7.4667 7.6021 7.6021 7.6504 7.6504 8.7483 8.7483 8.7890 8.7890 8.8386 8.8386 8.8746 8.8746 8.9681 8.9681 9.0103 9.0103 9.0272 9.0272 9.0737 9.0737 9.1096 9.1096 9.2216 9.2216 9.2598 9.2598 9.3404 9.3404 9.4163 9.4163 9.4680 9.4680 9.5695 9.5695 9.6345 9.6345 9.8195 9.8195 10.1901 10.1901 10.2112 10.2112 10.3911 10.3911 10.8620 10.8620 11.0650 11.0650 11.1049 11.1049 11.5421 11.5421 12.4730 12.4730 12.6738 12.6738 12.7756 12.7756 13.0114 13.0114 13.1041 13.1041 13.4080 13.4081 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2063 0.1840 ( 8489 PWs) bands (ev): 0.4767 0.4767 0.6932 0.6932 0.9478 0.9478 0.9827 0.9827 4.8587 4.8587 4.9800 4.9800 5.4108 5.4108 5.5779 5.5779 6.7322 6.7322 7.1425 7.1425 7.2974 7.2974 7.3749 7.3749 7.4332 7.4332 7.5492 7.5492 7.6392 7.6392 7.6692 7.6692 8.6679 8.6679 8.7596 8.7596 8.8339 8.8339 8.8685 8.8685 8.9059 8.9059 8.9617 8.9617 9.0089 9.0089 9.0659 9.0659 9.1230 9.1230 9.1534 9.1534 9.2699 9.2699 9.3241 9.3241 9.4815 9.4815 9.5318 9.5318 9.6007 9.6007 9.6380 9.6380 9.9450 9.9450 10.1262 10.1262 10.3047 10.3047 10.4307 10.4307 10.7424 10.7424 10.8934 10.8934 11.2092 11.2092 11.4360 11.4360 12.5139 12.5139 12.6130 12.6130 12.7843 12.7843 12.9930 12.9930 13.0770 13.0770 13.2775 13.2776 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8804 0.8804 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 11.2363 ev ! total energy = -521.64418190 Ry Harris-Foulkes estimate = -521.64418190 Ry estimated scf accuracy < 1.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -121.46065780 Ry hartree contribution = 142.70814253 Ry xc contribution = -243.25597681 Ry ewald contribution = -299.63538444 Ry smearing contrib. (-TS) = -0.00030538 Ry convergence has been achieved in 22 iterations Writing output data file ZrNiSb.save init_run : 3.80s CPU 3.89s WALL ( 1 calls) electrons : 172.44s CPU 173.98s WALL ( 1 calls) Called by init_run: wfcinit : 3.29s CPU 3.33s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 150.97s CPU 152.24s WALL ( 22 calls) sum_band : 18.76s CPU 18.93s WALL ( 22 calls) v_of_rho : 0.18s CPU 0.19s WALL ( 23 calls) v_h : 0.02s CPU 0.01s WALL ( 23 calls) v_xc : 0.16s CPU 0.17s WALL ( 23 calls) newd : 2.35s CPU 2.36s WALL ( 23 calls) mix_rho : 0.18s CPU 0.18s WALL ( 22 calls) Called by c_bands: init_us_2 : 0.19s CPU 0.21s WALL ( 540 calls) cegterg : 148.12s CPU 149.29s WALL ( 264 calls) Called by sum_band: sum_band:bec : 2.49s CPU 2.47s WALL ( 264 calls) addusdens : 0.79s CPU 0.79s WALL ( 22 calls) Called by *egterg: h_psi : 88.39s CPU 89.47s WALL ( 1141 calls) s_psi : 6.27s CPU 6.25s WALL ( 1141 calls) g_psi : 0.05s CPU 0.07s WALL ( 865 calls) cdiaghg : 44.30s CPU 44.42s WALL ( 1129 calls) cegterg:over : 5.48s CPU 5.46s WALL ( 865 calls) cegterg:upda : 2.53s CPU 2.54s WALL ( 865 calls) cegterg:last : 1.47s CPU 1.45s WALL ( 304 calls) cdiaghg:chol : 1.60s CPU 1.58s WALL ( 1129 calls) cdiaghg:inve : 1.22s CPU 1.17s WALL ( 1129 calls) cdiaghg:para : 3.97s CPU 4.08s WALL ( 2258 calls) Called by h_psi: h_psi:vloc : 77.04s CPU 78.01s WALL ( 1141 calls) h_psi:vnl : 11.26s CPU 11.34s WALL ( 1141 calls) add_vuspsi : 5.42s CPU 5.51s WALL ( 1141 calls) General routines calbec : 7.76s CPU 7.78s WALL ( 1405 calls) fft : 0.56s CPU 0.54s WALL ( 697 calls) ffts : 0.10s CPU 0.13s WALL ( 180 calls) fftw : 88.74s CPU 89.83s WALL ( 340556 calls) interpolate : 0.24s CPU 0.25s WALL ( 180 calls) Parallel routines fft_scatter : 76.46s CPU 77.69s WALL ( 341433 calls) PWSCF : 3m 2.33s CPU 3m 5.35s WALL This run was terminated on: 8: 7:33 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=