Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:44:32 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Cu.rel-pbe-dn-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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 49 41 11 2217 1705 251 Max 50 42 12 2222 1723 256 Sum 1769 1479 409 79863 61737 9093 bravais-lattice index = 14 lattice parameter (alat) = 7.5400 a.u. unit-cell volume = 1295.1279 (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 = 237.0000 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)= 7.540007 celldm(2)= 1.649123 celldm(3)= 1.832080 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 1.649123 0.000000 ) a(3) = ( 0.000000 0.000000 1.832080 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.606383 -0.000000 ) b(3) = ( 0.000000 0.000000 0.545828 ) PseudoPot. # 1 for Ge read from file: /users/gautes/Pseudo/Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 069ab8842bb693aa9ce6e533f48e0b78 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1207 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for 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. # 3 for Cu read from file: /users/gautes/Pseudo/Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: bfb9b73be46f5385f72b338ff57911ad 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 1199 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 Ge 4.00 72.64000 Ge( 1.00) Zr 4.00 91.22400 Zr( 1.00) Cu 11.00 63.54600 Cu( 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 ) ( 0.8245614 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.9160401 ) 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 ) ( -0.8245614 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9160401 ) 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 ) ( -0.8245614 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9160401 ) 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 ) ( 0.8245614 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.9160401 ) 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 0.1819425), wk = 0.0444444 k( 3) = ( 0.0000000 0.2021277 -0.0000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.2021277 0.1819425), wk = 0.0888889 k( 5) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 6) = ( 0.2000000 -0.0000000 0.1819425), wk = 0.0888889 k( 7) = ( 0.2000000 0.2021277 -0.0000000), wk = 0.0888889 k( 8) = ( 0.2000000 0.2021277 0.1819425), wk = 0.1777778 k( 9) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 10) = ( 0.4000000 -0.0000000 0.1819425), wk = 0.0888889 k( 11) = ( 0.4000000 0.2021277 -0.0000000), wk = 0.0888889 k( 12) = ( 0.4000000 0.2021277 0.1819425), 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: 79863 G-vectors FFT dimensions: ( 40, 64, 72) Smooth grid: 61737 G-vectors FFT dimensions: ( 36, 60, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.61 Mb ( 436, 92) NL pseudopotentials 0.85 Mb ( 218, 256) Each V/rho on FFT grid 0.08 Mb ( 5120) Each G-vector array 0.02 Mb ( 2219) G-vector shells 0.01 Mb ( 1134) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.45 Mb ( 436, 368) Each subspace H/S matrix 0.13 Mb ( 92, 92) Each matrix 0.72 Mb ( 256, 2, 92) Arrays for rho mixing 0.62 Mb ( 5120, 8) Initial potential from superposition of free atoms starting charge 75.98762, renormalised to 76.00000 Starting wfc are 176 randomized atomic wfcs total cpu time spent up to now is 4.0 secs per-process dynamical memory: 37.7 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 7.3 secs total energy = -577.00754657 Ry Harris-Foulkes estimate = -577.84749892 Ry estimated scf accuracy < 1.01145669 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-03, avg # of iterations = 3.9 total cpu time spent up to now is 13.0 secs total energy = -577.03589972 Ry Harris-Foulkes estimate = -579.15238404 Ry estimated scf accuracy < 6.19098083 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-03, avg # of iterations = 3.2 total cpu time spent up to now is 17.2 secs total energy = -577.68514447 Ry Harris-Foulkes estimate = -577.73390104 Ry estimated scf accuracy < 0.12962278 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.71E-04, avg # of iterations = 5.3 total cpu time spent up to now is 22.7 secs total energy = -577.72788969 Ry Harris-Foulkes estimate = -577.73766229 Ry estimated scf accuracy < 0.03738505 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.92E-05, avg # of iterations = 1.7 total cpu time spent up to now is 25.6 secs total energy = -577.73078542 Ry Harris-Foulkes estimate = -577.73184347 Ry estimated scf accuracy < 0.00263633 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.47E-06, avg # of iterations = 4.2 total cpu time spent up to now is 31.2 secs total energy = -577.73200334 Ry Harris-Foulkes estimate = -577.73255304 Ry estimated scf accuracy < 0.00160896 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.12E-06, avg # of iterations = 2.1 total cpu time spent up to now is 34.3 secs total energy = -577.73221171 Ry Harris-Foulkes estimate = -577.73222513 Ry estimated scf accuracy < 0.00002232 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.94E-08, avg # of iterations = 4.9 total cpu time spent up to now is 40.4 secs total energy = -577.73224364 Ry Harris-Foulkes estimate = -577.73225898 Ry estimated scf accuracy < 0.00003742 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.94E-08, avg # of iterations = 2.7 total cpu time spent up to now is 43.8 secs total energy = -577.73224625 Ry Harris-Foulkes estimate = -577.73224775 Ry estimated scf accuracy < 0.00000353 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.64E-09, avg # of iterations = 4.0 total cpu time spent up to now is 48.1 secs total energy = -577.73224744 Ry Harris-Foulkes estimate = -577.73224757 Ry estimated scf accuracy < 0.00000027 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.60E-10, avg # of iterations = 3.2 total cpu time spent up to now is 51.8 secs total energy = -577.73224751 Ry Harris-Foulkes estimate = -577.73224752 Ry estimated scf accuracy < 0.00000003 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.91E-11, avg # of iterations = 3.5 total cpu time spent up to now is 56.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7705 PWs) bands (ev): -0.7298 -0.7298 0.8983 0.8983 1.4723 1.4723 1.5170 1.5170 4.5552 4.5552 4.9657 4.9657 5.4399 5.4399 5.6926 5.6926 5.9554 5.9554 6.1482 6.1482 6.2206 6.2206 6.3368 6.3368 6.4433 6.4433 6.5482 6.5482 6.5875 6.5875 6.7085 6.7085 6.8985 6.8985 6.9066 6.9066 7.0078 7.0078 7.0751 7.0751 7.0887 7.0887 7.1822 7.1822 7.2029 7.2029 7.2456 7.2456 7.4252 7.4252 7.4881 7.4881 7.5605 7.5605 8.0929 8.0929 8.2318 8.2318 8.6310 8.6310 8.9050 8.9050 9.1608 9.1608 9.2677 9.2677 9.5811 9.5811 9.7554 9.7554 9.8320 9.8320 10.4166 10.4166 11.2993 11.2993 11.3417 11.3417 11.3442 11.3442 11.4072 11.4072 11.4312 11.4312 11.7685 11.7685 12.2340 12.2340 12.8820 12.8820 13.0383 13.0383 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 = 0.0000 0.0000 0.1819 ( 7755 PWs) bands (ev): -0.4489 -0.4489 0.2796 0.2796 1.5542 1.5542 1.6612 1.6612 4.7073 4.7073 5.4219 5.4219 5.4410 5.4410 5.6796 5.6796 5.7020 5.7020 6.1482 6.1482 6.2443 6.2443 6.3268 6.3268 6.4034 6.4034 6.5939 6.5939 6.6888 6.6888 6.7073 6.7073 6.8153 6.8153 6.8674 6.8674 6.9406 6.9406 7.0078 7.0078 7.1515 7.1515 7.2392 7.2392 7.3098 7.3098 7.3665 7.3665 7.3837 7.3837 7.4477 7.4477 7.5036 7.5036 7.9172 7.9172 7.9579 7.9579 8.8335 8.8335 8.9834 8.9834 9.0687 9.0687 9.3274 9.3274 9.5415 9.5415 9.7060 9.7060 9.7977 9.7977 9.8310 9.8310 10.4645 10.4645 11.1423 11.1423 11.5550 11.5550 11.6443 11.6443 11.8795 11.8795 12.0383 12.0383 12.3694 12.3694 12.7816 12.7816 12.9753 12.9753 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 = 0.0000 0.2021-0.0000 ( 7752 PWs) bands (ev): -0.3582 -0.3582 0.6091 0.6091 1.1109 1.1109 1.5042 1.5042 4.4436 4.4436 4.5727 4.5727 5.6233 5.6233 6.1081 6.1081 6.1706 6.1706 6.1946 6.1946 6.2379 6.2379 6.3394 6.3394 6.5007 6.5007 6.5682 6.5682 6.7035 6.7035 6.7299 6.7299 6.8301 6.8301 6.8941 6.8941 7.0250 7.0250 7.0792 7.0792 7.1641 7.1641 7.2626 7.2626 7.2753 7.2753 7.3369 7.3369 7.4193 7.4193 7.4643 7.4643 7.6461 7.6461 8.2847 8.2847 8.5495 8.5495 8.6403 8.6403 8.7037 8.7037 9.0093 9.0093 9.4936 9.4936 9.5607 9.5607 9.5979 9.5979 10.0289 10.0289 10.4720 10.4720 10.7959 10.7959 10.8223 10.8223 10.8926 10.8926 11.0245 11.0245 11.7149 11.7149 12.2838 12.2838 12.6991 12.6991 12.9691 12.9691 13.0728 13.0728 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 0.0001 0.0001 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 0.2021 0.1819 ( 7747 PWs) bands (ev): -0.1015 -0.1015 0.5054 0.5054 0.9204 0.9204 1.3020 1.3020 4.7394 4.7394 5.0548 5.0548 5.4634 5.4634 5.8343 5.8343 6.1336 6.1336 6.2042 6.2042 6.2970 6.2970 6.3332 6.3332 6.4885 6.4885 6.5947 6.5947 6.6914 6.6914 6.7903 6.7903 6.8691 6.8691 6.9025 6.9025 6.9843 6.9843 7.0888 7.0888 7.1672 7.1672 7.2432 7.2432 7.3212 7.3212 7.4135 7.4135 7.4350 7.4350 7.5650 7.5650 7.7924 7.7924 8.0014 8.0014 8.2669 8.2669 8.5403 8.5403 8.7376 8.7376 8.8038 8.8038 9.3449 9.3449 9.5146 9.5146 9.6482 9.6482 9.9241 9.9241 9.9664 9.9664 10.3507 10.3507 11.0623 11.0623 11.4546 11.4546 11.5402 11.5402 11.6556 11.6556 12.5229 12.5229 12.5461 12.5461 12.7263 12.7263 12.7678 12.7678 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 = 0.2000-0.0000-0.0000 ( 7765 PWs) bands (ev): -0.3594 -0.3594 1.1177 1.1177 1.4723 1.4723 1.5695 1.5695 4.4791 4.4791 5.2981 5.2981 5.7160 5.7160 5.7477 5.7477 6.0324 6.0324 6.1397 6.1397 6.1789 6.1789 6.2819 6.2819 6.3881 6.3881 6.5025 6.5025 6.6987 6.6987 6.7466 6.7466 6.8264 6.8264 6.8679 6.8679 6.9853 6.9853 7.0280 7.0280 7.0838 7.0838 7.1735 7.1735 7.2035 7.2035 7.3050 7.3050 7.3223 7.3223 7.4007 7.4007 7.4685 7.4685 7.8699 7.8699 8.0829 8.0829 8.2277 8.2277 8.4171 8.4171 8.8417 8.8417 8.8894 8.8894 9.2678 9.2678 9.5102 9.5102 9.7412 9.7412 10.3863 10.3863 10.9829 10.9829 11.1450 11.1450 11.2407 11.2407 11.3211 11.3211 12.0245 12.0245 12.3077 12.3077 12.4142 12.4142 12.5422 12.5422 12.7692 12.7692 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 0.1819 ( 7733 PWs) bands (ev): -0.0967 -0.0967 0.5718 0.5718 1.5441 1.5441 1.6546 1.6546 4.7761 4.7761 5.5058 5.5058 5.6552 5.6552 5.7540 5.7540 5.8508 5.8508 6.0489 6.0489 6.2100 6.2100 6.2357 6.2357 6.4685 6.4685 6.5473 6.5473 6.6823 6.6823 6.7330 6.7330 6.7791 6.7791 6.8107 6.8107 6.9164 6.9164 7.0057 7.0057 7.1301 7.1301 7.1804 7.1804 7.2399 7.2399 7.3020 7.3020 7.4279 7.4279 7.4792 7.4792 7.6589 7.6589 7.7257 7.7257 7.7749 7.7749 8.1986 8.1986 8.6772 8.6772 8.7101 8.7101 9.0827 9.0827 9.1409 9.1409 9.4175 9.4175 9.4781 9.4781 10.1992 10.1992 10.5199 10.5199 11.2627 11.2627 11.5518 11.5518 11.6100 11.6100 12.0896 12.0896 12.1889 12.1889 12.3339 12.3339 12.6157 12.6157 12.9760 12.9760 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 0.2021-0.0000 ( 7750 PWs) bands (ev): -0.0285 -0.0285 0.8007 0.8007 1.2750 1.2750 1.5584 1.5584 4.6093 4.6093 4.8782 4.8782 5.4596 5.4596 5.8905 5.8905 6.2567 6.2567 6.2914 6.2914 6.3363 6.3363 6.3860 6.3860 6.4806 6.4806 6.5561 6.5561 6.6679 6.6679 6.7401 6.7401 6.8130 6.8130 6.8473 6.8473 6.9844 6.9844 7.0074 7.0074 7.0889 7.0889 7.1473 7.1473 7.2366 7.2366 7.3050 7.3050 7.3316 7.3316 7.4056 7.4056 7.6480 7.6480 7.8020 7.8020 8.2777 8.2777 8.5758 8.5758 8.6060 8.6060 8.8712 8.8712 8.9058 8.9058 9.2583 9.2583 9.2774 9.2774 9.5642 9.5642 10.3653 10.3653 10.5951 10.5951 10.9647 10.9647 11.0056 11.0056 11.5390 11.5390 11.5741 11.5741 12.4660 12.4660 12.5235 12.5235 12.6150 12.6150 13.1555 13.1555 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 0.9943 0.9943 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 0.2021 0.1819 ( 7734 PWs) bands (ev): 0.2060 0.2060 0.7353 0.7353 1.0931 1.0931 1.3950 1.3950 4.8921 4.8921 5.2148 5.2148 5.4213 5.4213 5.7254 5.7254 6.1163 6.1163 6.2087 6.2087 6.2905 6.2905 6.3396 6.3396 6.4904 6.4904 6.5294 6.5294 6.6868 6.6868 6.7495 6.7495 6.8193 6.8193 6.8810 6.8810 6.9699 6.9699 7.0268 7.0268 7.0816 7.0816 7.1394 7.1394 7.2340 7.2340 7.3088 7.3088 7.4216 7.4216 7.4946 7.4946 7.6834 7.6834 7.7434 7.7434 8.0585 8.0585 8.2771 8.2771 8.5509 8.5509 8.8602 8.8602 9.0550 9.0550 9.2719 9.2719 9.5696 9.5696 9.7407 9.7407 10.3568 10.3568 10.5306 10.5306 10.7324 10.7324 11.0793 11.0793 11.3523 11.3523 11.7610 11.7610 12.1576 12.1576 12.4936 12.4936 12.8581 12.8581 13.0722 13.0722 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 0.0072 0.0072 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 ( 7693 PWs) bands (ev): 0.5806 0.5806 1.3166 1.3166 1.5042 1.5042 1.5802 1.5802 4.6373 4.6373 5.1669 5.1669 5.2966 5.2966 5.4046 5.4046 6.1124 6.1124 6.3580 6.3580 6.4109 6.4109 6.4408 6.4408 6.5262 6.5262 6.6041 6.6041 6.7675 6.7675 6.7911 6.7911 6.8212 6.8212 6.8633 6.8633 6.9251 6.9251 7.0700 7.0700 7.1041 7.1041 7.1411 7.1411 7.2133 7.2133 7.2378 7.2378 7.2679 7.2679 7.3971 7.3971 7.5053 7.5053 7.5982 7.5982 7.6229 7.6229 7.7996 7.7996 8.0534 8.0534 8.4588 8.4588 8.8855 8.8855 9.0413 9.0413 9.0887 9.0887 9.2763 9.2763 10.4612 10.4612 10.7754 10.7754 10.9571 10.9571 11.4800 11.4800 11.7218 11.7218 11.7831 11.7831 11.8442 11.8442 12.3067 12.3067 12.4141 12.4141 12.5747 12.5747 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 0.0003 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 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0000 0.1819 ( 7703 PWs) bands (ev): 0.7630 0.7630 1.1432 1.1432 1.5193 1.5193 1.5492 1.5492 4.3910 4.3910 4.6737 4.6737 5.6693 5.6693 5.8751 5.8751 6.1400 6.1400 6.2351 6.2351 6.3081 6.3081 6.3374 6.3374 6.4672 6.4672 6.5566 6.5566 6.7110 6.7110 6.7542 6.7542 6.8175 6.8175 6.8601 6.8601 7.0307 7.0307 7.0758 7.0758 7.1602 7.1602 7.2114 7.2114 7.2615 7.2615 7.3021 7.3021 7.3603 7.3603 7.4053 7.4053 7.5654 7.5654 7.7605 7.7605 7.9362 7.9362 7.9747 7.9747 8.1285 8.1285 8.4397 8.4397 8.6354 8.6354 8.8339 8.8339 9.1652 9.1652 9.2259 9.2259 10.0025 10.0025 10.2582 10.2582 11.1388 11.1388 11.3429 11.3429 11.7754 11.7754 12.1203 12.1203 12.1720 12.1720 12.3156 12.3156 12.4623 12.4623 12.5331 12.5331 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 0.2021-0.0000 ( 7730 PWs) bands (ev): 0.7797 0.7797 1.2215 1.2215 1.3888 1.3888 1.5347 1.5347 4.8977 4.8977 5.1211 5.1211 5.1980 5.1980 5.3576 5.3576 6.1527 6.1527 6.4326 6.4326 6.4875 6.4875 6.5197 6.5197 6.5649 6.5649 6.6408 6.6408 6.7006 6.7006 6.7110 6.7110 6.8430 6.8430 6.9580 6.9580 6.9717 6.9717 7.0193 7.0193 7.0734 7.0734 7.1323 7.1323 7.1951 7.1951 7.2457 7.2457 7.3348 7.3348 7.3928 7.3928 7.4692 7.4692 7.5434 7.5434 7.6187 7.6187 7.8596 7.8596 8.0770 8.0770 8.2237 8.2237 8.8302 8.8302 8.8763 8.8763 9.0599 9.0599 9.0874 9.0874 10.4416 10.4416 10.5353 10.5353 10.5561 10.5561 10.7555 10.7555 11.9445 11.9445 12.3490 12.3490 12.4318 12.4318 12.7485 12.7485 12.8595 12.8595 13.1658 13.1658 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 0.9999 0.9999 0.9997 0.9997 0.0013 0.0013 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 0.2021 0.1819 ( 7720 PWs) bands (ev): 0.9260 0.9260 1.1937 1.1937 1.3586 1.3586 1.4665 1.4665 4.6816 4.6816 4.8551 4.8551 5.2881 5.2881 5.5117 5.5117 6.1342 6.1342 6.3038 6.3038 6.3826 6.3826 6.4368 6.4368 6.5484 6.5484 6.6065 6.6065 6.6649 6.6649 6.7029 6.7029 6.8387 6.8387 6.8795 6.8795 7.0016 7.0016 7.0424 7.0424 7.1066 7.1066 7.1428 7.1428 7.1923 7.1923 7.2602 7.2602 7.3269 7.3269 7.3762 7.3762 7.4753 7.4753 7.5948 7.5948 8.0228 8.0228 8.0624 8.0624 8.3132 8.3132 8.4000 8.4000 8.8392 8.8392 9.1570 9.1570 9.1964 9.1964 9.2927 9.2927 10.1228 10.1228 10.2522 10.2522 10.6726 10.6726 10.7766 10.7766 11.9504 11.9504 12.0897 12.0897 12.4225 12.4225 12.6797 12.6797 12.8611 12.8611 13.0504 13.0504 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 0.3698 0.3698 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 the Fermi energy is 10.6654 ev ! total energy = -577.73224751 Ry Harris-Foulkes estimate = -577.73224752 Ry estimated scf accuracy < 5.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -217.14020628 Ry hartree contribution = 193.08204999 Ry xc contribution = -231.61175330 Ry ewald contribution = -322.06207829 Ry smearing contrib. (-TS) = -0.00025964 Ry convergence has been achieved in 12 iterations Writing output data file ZrCuGe.save init_run : 2.25s CPU 2.40s WALL ( 1 calls) electrons : 51.26s CPU 52.09s WALL ( 1 calls) Called by init_run: wfcinit : 1.98s CPU 2.01s WALL ( 1 calls) potinit : 0.03s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 45.00s CPU 45.65s WALL ( 12 calls) sum_band : 5.31s CPU 5.37s WALL ( 12 calls) v_of_rho : 0.05s CPU 0.05s WALL ( 13 calls) v_h : 0.00s CPU 0.00s WALL ( 13 calls) v_xc : 0.04s CPU 0.05s WALL ( 13 calls) newd : 0.87s CPU 0.89s WALL ( 13 calls) mix_rho : 0.05s CPU 0.05s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.15s CPU 0.16s WALL ( 300 calls) cegterg : 43.22s CPU 43.58s WALL ( 144 calls) Called by sum_band: sum_band:bec : 0.82s CPU 0.82s WALL ( 144 calls) addusdens : 0.44s CPU 0.44s WALL ( 12 calls) Called by *egterg: h_psi : 22.96s CPU 23.35s WALL ( 646 calls) s_psi : 5.96s CPU 5.99s WALL ( 646 calls) g_psi : 0.06s CPU 0.07s WALL ( 490 calls) cdiaghg : 9.80s CPU 9.93s WALL ( 634 calls) cegterg:over : 2.03s CPU 2.02s WALL ( 490 calls) cegterg:upda : 1.74s CPU 1.67s WALL ( 490 calls) cegterg:last : 0.70s CPU 0.68s WALL ( 154 calls) cdiaghg:chol : 0.58s CPU 0.61s WALL ( 634 calls) cdiaghg:inve : 0.47s CPU 0.45s WALL ( 634 calls) cdiaghg:para : 0.78s CPU 0.78s WALL ( 1268 calls) Called by h_psi: h_psi:vloc : 17.64s CPU 17.96s WALL ( 646 calls) h_psi:vnl : 5.24s CPU 5.26s WALL ( 646 calls) add_vuspsi : 2.77s CPU 2.74s WALL ( 646 calls) General routines calbec : 3.28s CPU 3.35s WALL ( 790 calls) fft : 0.09s CPU 0.10s WALL ( 387 calls) ffts : 0.03s CPU 0.02s WALL ( 100 calls) fftw : 19.38s CPU 19.67s WALL ( 188612 calls) interpolate : 0.06s CPU 0.05s WALL ( 100 calls) Parallel routines fft_scatter : 7.09s CPU 7.25s WALL ( 189099 calls) PWSCF : 56.18s CPU 58.04s WALL This run was terminated on: 17:45:30 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=