Program PWSCF v.5.1.1 starts on 4Nov2015 at 18: 7:18 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 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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 Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 75 64 19 1561 1212 191 Max 76 65 20 1564 1223 193 Sum 3643 3091 913 74989 58439 9195 bravais-lattice index = 14 lattice parameter (alat) = 14.9666 a.u. unit-cell volume = 1224.4018 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 3 number of electrons = 40.00 number of Kohn-Sham states= 48 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 236.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 14.966630 celldm(2)= 1.000000 celldm(3)= 0.421717 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 0.421717 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 2.371257 ) PseudoPot. # 1 for Zr read from file: /home/autes/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 Ni read from file: /home/autes/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 PseudoPot. # 3 for Al read from file: /home/autes/Pseudo/Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d344aa71f13a435d235890da883ec65e Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1135 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) Ni 10.00 58.69340 Ni( 1.00) Al 3.00 26.98150 Al( 1.00) 12 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 = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inv. 180 deg rotation - cart. axis [0,0,1] 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 [0,1,0] cryst. s( 8) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 8) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 9) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s(10) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [1,-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 [2,1,0] cryst. s(12) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(12) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3h (-62m) there are 9 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3C2' s_h 2S3 -2S3 3s_v -3C2' -s_h' -3s_v G_7 2.00 -2.00 1.00 -1.00 0.00 0.00 1.73 -1.73 0.00 G_8 2.00 -2.00 1.00 -1.00 0.00 0.00 -1.73 1.73 0.00 G_9 2.00 -2.00 -2.00 2.00 0.00 0.00 0.00 0.00 0.00 the symmetry operations in each class: E 1 3C2'-3C2' 2 5 -6 -2 6 -5 2C3 3 4 3s_v-3s_v 7 -7 3s_v-3s_v 8 -8 -12 -11 11 12 2S3 9 10 -E -1 -2C3 -3 -4 -2S3 -9 -10 Cartesian axes number of k points= 20 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0078125 k( 2) = ( 0.0000000 0.0000000 0.2964072), wk = 0.0156250 k( 3) = ( 0.0000000 0.0000000 0.5928144), wk = 0.0156250 k( 4) = ( 0.0000000 0.0000000 0.8892216), wk = 0.0156250 k( 5) = ( 0.0000000 0.0000000 -1.1856287), wk = 0.0078125 k( 6) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0468750 k( 7) = ( 0.0000000 0.2886751 0.2964072), wk = 0.0937500 k( 8) = ( 0.0000000 0.2886751 0.5928144), wk = 0.0937500 k( 9) = ( 0.0000000 0.2886751 0.8892216), wk = 0.0937500 k( 10) = ( 0.0000000 0.2886751 -1.1856287), wk = 0.0468750 k( 11) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0234375 k( 12) = ( 0.0000000 -0.5773503 0.2964072), wk = 0.0468750 k( 13) = ( 0.0000000 -0.5773503 0.5928144), wk = 0.0468750 k( 14) = ( 0.0000000 -0.5773503 0.8892216), wk = 0.0468750 k( 15) = ( 0.0000000 -0.5773503 -1.1856287), wk = 0.0234375 k( 16) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0468750 k( 17) = ( 0.2500000 0.4330127 0.2964072), wk = 0.0937500 k( 18) = ( 0.2500000 0.4330127 0.5928144), wk = 0.0937500 k( 19) = ( 0.2500000 0.4330127 0.8892216), wk = 0.0937500 k( 20) = ( 0.2500000 0.4330127 -1.1856287), wk = 0.0468750 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0078125 k( 2) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0156250 k( 3) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0156250 k( 4) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0156250 k( 5) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0078125 k( 6) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0468750 k( 7) = ( 0.0000000 0.2500000 0.1250000), wk = 0.0937500 k( 8) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0937500 k( 9) = ( 0.0000000 0.2500000 0.3750000), wk = 0.0937500 k( 10) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0468750 k( 11) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0234375 k( 12) = ( 0.0000000 -0.5000000 0.1250000), wk = 0.0468750 k( 13) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0468750 k( 14) = ( 0.0000000 -0.5000000 0.3750000), wk = 0.0468750 k( 15) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0234375 k( 16) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0468750 k( 17) = ( 0.2500000 0.2500000 0.1250000), wk = 0.0937500 k( 18) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0937500 k( 19) = ( 0.2500000 0.2500000 0.3750000), wk = 0.0937500 k( 20) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0468750 Dense grid: 74989 G-vectors FFT dimensions: ( 75, 75, 32) Smooth grid: 58439 G-vectors FFT dimensions: ( 72, 72, 30) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.23 Mb ( 318, 48) NL pseudopotentials 0.48 Mb ( 159, 198) Each V/rho on FFT grid 0.09 Mb ( 5625) Each G-vector array 0.01 Mb ( 1564) G-vector shells 0.01 Mb ( 749) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.93 Mb ( 318, 192) Each subspace H/S matrix 0.56 Mb ( 192, 192) Each matrix 0.29 Mb ( 198, 2, 48) Arrays for rho mixing 0.69 Mb ( 5625, 8) Initial potential from superposition of free atoms starting charge 39.98224, renormalised to 40.00000 Starting wfc are 142 randomized atomic wfcs total cpu time spent up to now is 58.5 secs per-process dynamical memory: 56.7 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 68.2 secs total energy = -169.31807197 Ry Harris-Foulkes estimate = -169.78361998 Ry estimated scf accuracy < 0.98278002 Ry iteration # 2 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.46E-03, avg # of iterations = 7.0 total cpu time spent up to now is 79.2 secs total energy = -168.03589841 Ry Harris-Foulkes estimate = -170.72632109 Ry estimated scf accuracy < 33.52794975 Ry iteration # 3 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.46E-03, avg # of iterations = 4.3 total cpu time spent up to now is 90.2 secs total energy = -169.67027538 Ry Harris-Foulkes estimate = -169.72326042 Ry estimated scf accuracy < 0.29604954 Ry iteration # 4 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.40E-04, avg # of iterations = 1.0 total cpu time spent up to now is 95.7 secs total energy = -169.67118835 Ry Harris-Foulkes estimate = -169.68526882 Ry estimated scf accuracy < 0.08837510 Ry iteration # 5 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.21E-04, avg # of iterations = 3.0 total cpu time spent up to now is 103.9 secs total energy = -169.68274280 Ry Harris-Foulkes estimate = -169.68376014 Ry estimated scf accuracy < 0.00290902 Ry iteration # 6 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.27E-06, avg # of iterations = 5.7 total cpu time spent up to now is 118.3 secs total energy = -169.68713266 Ry Harris-Foulkes estimate = -169.68869054 Ry estimated scf accuracy < 0.00684961 Ry iteration # 7 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.27E-06, avg # of iterations = 2.4 total cpu time spent up to now is 127.8 secs total energy = -169.68771611 Ry Harris-Foulkes estimate = -169.68772853 Ry estimated scf accuracy < 0.00030870 Ry iteration # 8 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 7.72E-07, avg # of iterations = 7.2 total cpu time spent up to now is 141.5 secs total energy = -169.68781071 Ry Harris-Foulkes estimate = -169.68789949 Ry estimated scf accuracy < 0.00032438 Ry iteration # 9 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.72E-07, avg # of iterations = 3.1 total cpu time spent up to now is 149.9 secs total energy = -169.68781311 Ry Harris-Foulkes estimate = -169.68788752 Ry estimated scf accuracy < 0.00028985 Ry iteration # 10 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.25E-07, avg # of iterations = 1.1 total cpu time spent up to now is 155.9 secs total energy = -169.68783874 Ry Harris-Foulkes estimate = -169.68784008 Ry estimated scf accuracy < 0.00000478 Ry iteration # 11 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.20E-08, avg # of iterations = 7.7 total cpu time spent up to now is 171.0 secs total energy = -169.68785095 Ry Harris-Foulkes estimate = -169.68785522 Ry estimated scf accuracy < 0.00003405 Ry iteration # 12 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.20E-08, avg # of iterations = 3.4 total cpu time spent up to now is 178.4 secs total energy = -169.68785219 Ry Harris-Foulkes estimate = -169.68785238 Ry estimated scf accuracy < 0.00000311 Ry iteration # 13 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.77E-09, avg # of iterations = 1.4 total cpu time spent up to now is 184.6 secs total energy = -169.68785174 Ry Harris-Foulkes estimate = -169.68785244 Ry estimated scf accuracy < 0.00000351 Ry iteration # 14 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.77E-09, avg # of iterations = 3.5 total cpu time spent up to now is 192.4 secs total energy = -169.68785233 Ry Harris-Foulkes estimate = -169.68785239 Ry estimated scf accuracy < 0.00000101 Ry iteration # 15 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.52E-09, avg # of iterations = 4.0 total cpu time spent up to now is 201.0 secs total energy = -169.68785233 Ry Harris-Foulkes estimate = -169.68785244 Ry estimated scf accuracy < 0.00000103 Ry iteration # 16 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.52E-09, avg # of iterations = 1.1 total cpu time spent up to now is 208.9 secs total energy = -169.68785229 Ry Harris-Foulkes estimate = -169.68785237 Ry estimated scf accuracy < 0.00000051 Ry iteration # 17 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.27E-09, avg # of iterations = 2.0 total cpu time spent up to now is 215.4 secs total energy = -169.68785232 Ry Harris-Foulkes estimate = -169.68785233 Ry estimated scf accuracy < 0.00000009 Ry iteration # 18 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.23E-10, avg # of iterations = 5.2 total cpu time spent up to now is 226.3 secs total energy = -169.68785238 Ry Harris-Foulkes estimate = -169.68785239 Ry estimated scf accuracy < 0.00000004 Ry iteration # 19 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.04E-11, avg # of iterations = 1.4 total cpu time spent up to now is 232.5 secs total energy = -169.68785238 Ry Harris-Foulkes estimate = -169.68785239 Ry estimated scf accuracy < 0.00000003 Ry iteration # 20 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.64E-11, avg # of iterations = 1.0 total cpu time spent up to now is 238.4 secs total energy = -169.68785238 Ry Harris-Foulkes estimate = -169.68785238 Ry estimated scf accuracy < 0.00000003 Ry iteration # 21 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.50E-11, avg # of iterations = 1.5 total cpu time spent up to now is 244.6 secs total energy = -169.68785238 Ry Harris-Foulkes estimate = -169.68785238 Ry estimated scf accuracy < 0.00000001 Ry iteration # 22 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.48E-11, avg # of iterations = 4.8 total cpu time spent up to now is 254.7 secs total energy = -169.68785238 Ry Harris-Foulkes estimate = -169.68785238 Ry estimated scf accuracy < 0.00000001 Ry iteration # 23 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.61E-11, avg # of iterations = 1.0 total cpu time spent up to now is 260.8 secs total energy = -169.68785238 Ry Harris-Foulkes estimate = -169.68785238 Ry estimated scf accuracy < 0.00000001 Ry iteration # 24 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.61E-11, avg # of iterations = 1.0 total cpu time spent up to now is 266.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7215 PWs) bands (ev): 1.1122 1.1122 2.9700 2.9700 3.6905 3.6905 4.8634 4.8634 4.8700 4.8700 4.9278 4.9278 5.5067 5.5067 5.5613 5.5613 5.7060 5.7060 5.7724 5.7724 5.7866 5.7866 5.8616 5.8616 6.9183 6.9183 6.9502 6.9502 7.0374 7.0374 8.1661 8.1661 8.1737 8.1737 8.7117 8.7117 8.7656 8.7656 8.9861 8.9862 9.0264 9.0265 9.1198 9.1198 9.5225 9.5240 9.7095 9.7097 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 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 0.2964 ( 7322 PWs) bands (ev): 1.3592 1.3592 3.0725 3.0725 3.8875 3.8875 5.0010 5.0010 5.0461 5.0701 5.1165 5.1165 5.5405 5.5987 5.5987 5.6312 5.7413 5.7707 5.8166 5.8166 6.0386 6.0573 6.0573 6.0975 6.9305 6.9399 6.9614 6.9614 7.1467 7.1467 8.0189 8.0224 8.0237 8.0237 8.3320 8.3320 8.4039 8.4148 8.4394 8.4394 8.6688 8.6688 9.0870 9.0870 9.4132 9.4138 9.4308 9.4532 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 0.8649 0.8649 0.0315 0.0143 0.0024 0.0024 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5928 ( 7280 PWs) bands (ev): 2.0651 2.0651 3.3509 3.3509 4.4083 4.4083 5.2668 5.2668 5.3150 5.3589 5.3835 5.3835 5.4606 5.5320 5.5791 5.5791 6.2890 6.3226 6.3515 6.3605 6.3605 6.3834 6.3834 6.3879 7.0372 7.0573 7.0647 7.0647 7.0702 7.0702 7.6470 7.6470 7.7263 7.7263 7.7492 7.7511 7.7605 7.7605 8.1724 8.1776 8.1776 8.1800 8.3821 8.3821 8.8909 8.8909 8.9153 8.9496 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 0.1388 0.1388 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.8892 ( 7322 PWs) bands (ev): 3.1314 3.1314 3.6988 3.6988 4.9659 4.9659 5.2755 5.2755 5.3093 5.3240 5.5436 5.5532 5.5741 5.5741 5.6396 5.6396 6.2936 6.2936 6.3201 6.3202 6.3552 6.3552 6.5983 6.6238 6.6730 6.6730 6.9051 6.9051 7.2412 7.2554 7.2554 7.2623 7.2623 7.2656 7.6571 7.6571 7.9703 8.0091 8.0091 8.0181 8.4148 8.4148 8.4224 8.4325 8.6989 8.6989 8.6995 8.7081 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 0.0144 0.0144 0.0083 0.0040 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-1.1856 ( 7334 PWs) bands (ev): 3.8797 3.8797 4.1432 4.1432 4.8564 4.8564 5.1392 5.1392 5.2711 5.2711 5.2971 5.2971 5.5462 5.5462 5.6324 5.6324 6.2338 6.2338 6.2470 6.2470 6.5112 6.5112 6.5228 6.5228 6.5555 6.5555 6.5571 6.5571 7.0568 7.0568 7.1339 7.1339 7.5701 7.5701 7.5827 7.5827 7.9583 7.9583 8.0054 8.0054 8.6224 8.6224 8.6300 8.6300 8.6872 8.6872 8.9736 9.0789 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 7299 PWs) bands (ev): 1.3315 1.3315 2.6654 2.6662 3.5174 3.5191 4.5645 4.5719 4.8657 4.8922 4.9942 5.0077 5.4892 5.5038 5.5753 5.5938 5.7551 5.7559 5.7837 5.7912 5.8431 5.8442 6.0931 6.1024 6.9441 6.9712 7.0575 7.0788 7.3314 7.3320 7.8612 7.8668 7.9517 7.9598 8.8368 8.8568 8.8848 8.8909 9.1278 9.1299 9.2318 9.2405 9.2616 9.2628 9.4777 9.4849 9.7051 9.7101 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 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 0.2887 0.2964 ( 7287 PWs) bands (ev): 1.5676 1.5677 2.8041 2.8052 3.7104 3.7124 4.7722 4.7873 5.0333 5.0641 5.1505 5.1748 5.5031 5.5615 5.5988 5.6450 5.7673 5.7757 5.8277 5.8599 6.0665 6.0929 6.3140 6.3179 7.0172 7.0441 7.1062 7.1253 7.3788 7.3799 7.7065 7.7103 7.8483 7.8530 8.4403 8.4570 8.5772 8.5930 8.7078 8.7137 8.7195 8.7228 9.1637 9.1671 9.2661 9.2854 9.3357 9.3642 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 0.0022 0.0007 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 0.2887 0.5928 ( 7314 PWs) bands (ev): 2.2380 2.2381 3.1706 3.1718 4.2174 4.2199 5.1595 5.1987 5.3070 5.3496 5.3796 5.4308 5.5550 5.5820 5.6559 5.6754 5.9970 6.0569 6.1034 6.1422 6.4906 6.5069 6.6123 6.6206 6.9811 7.0037 7.1667 7.1812 7.3093 7.3303 7.6361 7.6516 7.6983 7.7170 7.8197 7.8302 7.8962 7.8972 8.1342 8.1420 8.2554 8.2719 8.4775 8.4848 8.7350 8.7672 8.8285 8.8544 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9981 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.8892 ( 7320 PWs) bands (ev): 3.2353 3.2354 3.6237 3.6241 4.7802 4.7836 5.2785 5.2997 5.3428 5.3901 5.5257 5.5506 5.6057 5.6175 5.6770 5.6783 5.9763 6.0174 6.2790 6.3080 6.4333 6.4571 6.5670 6.6111 6.8272 6.8477 7.0953 7.1054 7.1730 7.1925 7.2471 7.2551 7.4335 7.4367 7.6016 7.6091 7.8902 7.9050 8.1763 8.1919 8.2371 8.2494 8.3449 8.3573 8.4802 8.4895 8.5497 8.5607 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 0.9999 0.9996 0.7130 0.4985 0.0001 0.0001 0.0000 0.0000 k = 0.0000 0.2887-1.1856 ( 7318 PWs) bands (ev): 3.8650 3.8655 4.1367 4.1373 4.8779 4.8794 5.0175 5.0182 5.3076 5.3184 5.3830 5.3864 5.4976 5.5208 5.7260 5.7970 5.8497 5.8586 6.1328 6.1816 6.4237 6.4418 6.4765 6.4911 6.8280 6.8342 6.9908 6.9973 7.1287 7.1318 7.2647 7.2661 7.4567 7.4611 7.6741 7.6768 7.8041 7.8103 8.0568 8.0595 8.2970 8.3065 8.3635 8.3814 8.5252 8.5358 8.5694 8.5735 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 0.9883 0.9766 0.3870 0.1449 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 7310 PWs) bands (ev): 1.7781 1.7781 2.1368 2.1368 3.3410 3.3410 4.3840 4.3840 4.9098 4.9098 5.2302 5.2302 5.3777 5.3777 5.5679 5.5679 5.7030 5.7030 5.7614 5.7614 5.8351 5.8351 6.5737 6.5737 6.8509 6.8509 7.1656 7.1656 7.4606 7.4606 7.7961 7.7961 7.8708 7.8708 8.8821 8.8821 8.9670 8.9670 9.2735 9.2735 9.4117 9.4117 9.4955 9.4955 9.5260 9.5260 9.6395 9.6395 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 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 = 0.0000-0.5774 0.2964 ( 7296 PWs) bands (ev): 1.9849 1.9862 2.3288 2.3316 3.5237 3.5260 4.6117 4.6266 5.0507 5.0794 5.3137 5.3290 5.4629 5.4672 5.6328 5.6432 5.7714 5.7889 5.8769 5.8918 5.9159 5.9335 6.6573 6.6596 7.0360 7.0408 7.1886 7.1927 7.4622 7.4717 7.7167 7.7249 7.8698 7.8709 8.4680 8.4699 8.6581 8.6729 8.7902 8.7955 8.9078 8.9210 9.0362 9.0494 9.2038 9.2203 9.2581 9.2659 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 0.0003 0.0003 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 = 0.0000-0.5774 0.5928 ( 7318 PWs) bands (ev): 2.5675 2.5694 2.8432 2.8471 4.0140 4.0181 5.0839 5.1219 5.3123 5.3582 5.3746 5.4127 5.6558 5.7284 5.7950 5.7988 5.8338 5.8687 6.1094 6.1297 6.3183 6.3263 6.6459 6.6513 7.1766 7.1808 7.2697 7.2888 7.4751 7.4969 7.6829 7.6857 7.7677 7.7729 7.8420 7.8468 7.9533 7.9583 8.0448 8.0482 8.3524 8.3565 8.4357 8.4522 8.4591 8.4785 9.0361 9.0428 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 0.5887 0.5140 0.0031 0.0009 0.0006 0.0001 0.0000 0.0000 k = 0.0000-0.5774 0.8892 ( 7322 PWs) bands (ev): 3.4146 3.4159 3.4946 3.4965 4.6117 4.6149 5.2516 5.2544 5.3733 5.4154 5.5117 5.5514 5.6061 5.6237 5.6293 5.6905 6.0075 6.0090 6.1538 6.1676 6.4819 6.5137 6.7513 6.7708 6.7750 6.8125 7.0482 7.0536 7.4182 7.4286 7.4708 7.4724 7.5227 7.5240 7.5878 7.5894 7.7975 7.8013 8.0399 8.0419 8.0914 8.0955 8.1252 8.1532 8.2359 8.2598 8.7168 8.7401 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9992 0.0000 0.0000 k = 0.0000-0.5774-1.1856 ( 7320 PWs) bands (ev): 3.8676 3.8676 4.1145 4.1145 4.9152 4.9152 4.9658 4.9658 5.3409 5.3409 5.4298 5.4298 5.4753 5.4753 5.5371 5.5371 5.9119 5.9119 6.0212 6.0212 6.4399 6.4399 6.7946 6.7946 7.0600 7.0600 7.2033 7.2033 7.2206 7.2206 7.3988 7.3988 7.4203 7.4203 7.4515 7.4515 7.8627 7.8627 7.8985 7.8985 7.9955 7.9955 8.2410 8.2410 8.3504 8.3504 8.3704 8.3704 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 0.9998 0.9998 0.6235 0.6235 0.2754 0.2754 k = 0.2500 0.4330-0.0000 ( 7295 PWs) bands (ev): 1.7150 1.7150 2.2857 2.2857 3.1535 3.1535 4.6163 4.6163 4.8941 4.8941 5.0692 5.0692 5.4573 5.4573 5.5714 5.5714 5.6518 5.6518 5.7570 5.7570 5.8339 5.8339 6.5659 6.5659 6.9755 6.9755 7.0869 7.0869 7.4678 7.4678 7.8047 7.8047 7.8264 7.8264 8.7782 8.7782 9.1597 9.1597 9.3234 9.3234 9.3907 9.3907 9.4259 9.4259 9.4448 9.4448 9.6191 9.6191 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 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 = 0.2500 0.4330 0.2964 ( 7289 PWs) bands (ev): 1.9286 1.9289 2.4570 2.4582 3.3700 3.3712 4.8009 4.8143 5.0564 5.0573 5.1988 5.2255 5.5060 5.5451 5.6241 5.6465 5.7379 5.7439 5.8308 5.8633 5.9162 5.9556 6.6859 6.6861 7.0779 7.0903 7.1717 7.1806 7.4285 7.4287 7.7821 7.7855 7.8076 7.8113 8.5011 8.5044 8.6030 8.6087 8.8275 8.8395 8.8587 8.8593 8.9760 8.9800 9.2363 9.2393 9.3602 9.3760 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 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 = 0.2500 0.4330 0.5928 ( 7306 PWs) bands (ev): 2.5266 2.5271 2.9222 2.9238 3.9357 3.9378 5.1912 5.2435 5.2764 5.3006 5.3655 5.3938 5.6651 5.7213 5.7778 5.7978 5.9394 5.9653 6.0011 6.0224 6.2213 6.2395 6.8233 6.8269 7.1234 7.1470 7.3269 7.3382 7.3712 7.3779 7.6810 7.6901 7.7910 7.7914 7.8155 7.8225 7.9974 8.0058 8.1580 8.1778 8.2504 8.2530 8.3553 8.3676 8.4866 8.4892 8.9944 8.9961 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 0.9996 0.9995 0.5360 0.3194 0.0001 0.0001 0.0000 0.0000 k = 0.2500 0.4330 0.8892 ( 7328 PWs) bands (ev): 3.3861 3.3865 3.5321 3.5329 4.5945 4.5969 5.2931 5.3247 5.3266 5.3771 5.5020 5.5306 5.6000 5.6370 5.6531 5.6959 6.0270 6.0412 6.1252 6.1342 6.3291 6.3395 6.8080 6.8187 7.0074 7.0113 7.0836 7.0973 7.3183 7.3247 7.4374 7.4445 7.5284 7.5360 7.6712 7.6815 7.7586 7.7592 7.9287 7.9374 8.0716 8.0897 8.1819 8.1899 8.2229 8.2398 8.7232 8.7303 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9998 0.0000 0.0000 k = 0.2500 0.4330-1.1856 ( 7338 PWs) bands (ev): 3.9017 3.9017 4.0682 4.0682 4.9140 4.9140 4.9956 4.9956 5.2889 5.2889 5.3900 5.3900 5.4926 5.4926 5.5886 5.5886 5.9163 5.9163 6.0628 6.0628 6.4194 6.4194 6.7867 6.7867 7.0737 7.0737 7.2170 7.2170 7.2423 7.2423 7.2634 7.2634 7.4051 7.4051 7.5112 7.5112 7.8702 7.8702 7.9000 7.9000 8.0400 8.0400 8.2124 8.2124 8.2645 8.2645 8.4676 8.4676 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9989 0.9989 0.0003 0.0003 the Fermi energy is 8.3573 ev ! total energy = -169.68785237 Ry Harris-Foulkes estimate = -169.68785238 Ry estimated scf accuracy < 9.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -32.43628847 Ry hartree contribution = 48.42445294 Ry xc contribution = -85.70906790 Ry ewald contribution = -99.96648113 Ry smearing contrib. (-TS) = -0.00046781 Ry convergence has been achieved in 24 iterations Writing output data file Zr6Al2Ni.save init_run : 11.62s CPU 24.00s WALL ( 1 calls) electrons : 204.62s CPU 208.06s WALL ( 1 calls) Called by init_run: wfcinit : 8.35s CPU 8.94s WALL ( 1 calls) potinit : 0.24s CPU 1.36s WALL ( 1 calls) Called by electrons: c_bands : 171.78s CPU 172.78s WALL ( 24 calls) sum_band : 25.84s CPU 26.39s WALL ( 24 calls) v_of_rho : 0.28s CPU 1.01s WALL ( 25 calls) v_h : 0.02s CPU 0.02s WALL ( 25 calls) v_xc : 0.25s CPU 0.67s WALL ( 25 calls) newd : 6.28s CPU 6.49s WALL ( 25 calls) mix_rho : 0.44s CPU 1.31s WALL ( 24 calls) Called by c_bands: init_us_2 : 0.45s CPU 0.65s WALL ( 980 calls) cegterg : 163.08s CPU 163.91s WALL ( 480 calls) Called by sum_band: sum_band:bec : 1.19s CPU 1.37s WALL ( 480 calls) addusdens : 2.22s CPU 2.23s WALL ( 24 calls) Called by *egterg: h_psi : 112.30s CPU 113.61s WALL ( 2019 calls) s_psi : 8.46s CPU 8.52s WALL ( 2019 calls) g_psi : 0.21s CPU 0.22s WALL ( 1519 calls) cdiaghg : 24.93s CPU 24.66s WALL ( 1999 calls) cegterg:over : 10.82s CPU 10.42s WALL ( 1519 calls) cegterg:upda : 2.11s CPU 2.66s WALL ( 1519 calls) cegterg:last : 1.41s CPU 1.60s WALL ( 538 calls) Called by h_psi: h_psi:vloc : 88.83s CPU 89.75s WALL ( 2019 calls) h_psi:vnl : 23.32s CPU 23.63s WALL ( 2019 calls) add_vuspsi : 7.86s CPU 8.54s WALL ( 2019 calls) General routines calbec : 20.01s CPU 19.47s WALL ( 2499 calls) fft : 0.73s CPU 1.74s WALL ( 759 calls) ffts : 0.13s CPU 0.14s WALL ( 196 calls) fftw : 99.88s CPU 101.35s WALL ( 303468 calls) interpolate : 0.28s CPU 0.34s WALL ( 196 calls) Parallel routines fft_scatter : 65.62s CPU 66.27s WALL ( 304423 calls) PWSCF : 3m45.97s CPU 4m37.07s WALL This run was terminated on: 18:11:54 4Nov2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=