Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 5:54:43 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 Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4D 4D 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 87 27 7 6942 1201 177 Max 89 28 8 6945 1228 186 Sum 6279 1963 543 499977 87573 13009 bravais-lattice index = 14 lattice parameter (alat) = 10.0155 a.u. unit-cell volume = 1832.9158 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 2 number of electrons = 36.00 number of Kohn-Sham states= 44 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 639.0000 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)= 10.015548 celldm(2)= 1.230189 celldm(3)= 1.483019 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 1.230189 0.000000 ) a(3) = ( 0.000000 0.000000 1.483019 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.812883 -0.000000 ) b(3) = ( 0.000000 0.000000 0.674300 ) 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 Cd read from file: /users/gautes/Pseudo/Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1d41bce1441572f114805845d9d822b0 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1239 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) Cd 12.00 112.41100 Cd( 1.00) 8 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -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 = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 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 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 0 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 ) 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= 18 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.2247668), wk = 0.0416667 k( 3) = ( 0.0000000 0.2032209 -0.0000000), wk = 0.0416667 k( 4) = ( 0.0000000 0.2032209 0.2247668), wk = 0.0833333 k( 5) = ( 0.0000000 -0.4064417 0.0000000), wk = 0.0208333 k( 6) = ( 0.0000000 -0.4064417 0.2247668), wk = 0.0416667 k( 7) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0416667 k( 8) = ( 0.2500000 -0.0000000 0.2247668), wk = 0.0833333 k( 9) = ( 0.2500000 0.2032209 -0.0000000), wk = 0.0833333 k( 10) = ( 0.2500000 0.2032209 0.2247668), wk = 0.1666667 k( 11) = ( 0.2500000 -0.4064417 0.0000000), wk = 0.0416667 k( 12) = ( 0.2500000 -0.4064417 0.2247668), wk = 0.0833333 k( 13) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0208333 k( 14) = ( -0.5000000 0.0000000 0.2247668), wk = 0.0416667 k( 15) = ( -0.5000000 0.2032209 0.0000000), wk = 0.0416667 k( 16) = ( -0.5000000 0.2032209 0.2247668), wk = 0.0833333 k( 17) = ( -0.5000000 -0.4064417 0.0000000), wk = 0.0208333 k( 18) = ( -0.5000000 -0.4064417 0.2247668), wk = 0.0416667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0416667 k( 3) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0416667 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0833333 k( 5) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0208333 k( 6) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0416667 k( 7) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0416667 k( 8) = ( 0.2500000 0.0000000 0.3333333), wk = 0.0833333 k( 9) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0833333 k( 10) = ( 0.2500000 0.2500000 0.3333333), wk = 0.1666667 k( 11) = ( 0.2500000 -0.5000000 -0.0000000), wk = 0.0416667 k( 12) = ( 0.2500000 -0.5000000 0.3333333), wk = 0.0833333 k( 13) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0208333 k( 14) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0416667 k( 15) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0416667 k( 16) = ( -0.5000000 0.2500000 0.3333333), wk = 0.0833333 k( 17) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0208333 k( 18) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0416667 Dense grid: 499977 G-vectors FFT dimensions: ( 81, 100, 120) Smooth grid: 87573 G-vectors FFT dimensions: ( 45, 60, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.22 Mb ( 332, 44) NL pseudopotentials 0.29 Mb ( 166, 116) Each V/rho on FFT grid 0.25 Mb ( 16200) Each G-vector array 0.05 Mb ( 6945) G-vector shells 0.03 Mb ( 3424) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.89 Mb ( 332, 176) Each subspace H/S matrix 0.01 Mb ( 29, 29) Each matrix 0.16 Mb ( 116, 2, 44) Arrays for rho mixing 1.98 Mb ( 16200, 8) Initial potential from superposition of free atoms starting charge 35.98578, renormalised to 36.00000 Starting wfc are 90 randomized atomic wfcs total cpu time spent up to now is 3.9 secs per-process dynamical memory: 41.4 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 6.5 secs total energy = -228.84718813 Ry Harris-Foulkes estimate = -229.54348147 Ry estimated scf accuracy < 0.96050498 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.67E-03, avg # of iterations = 9.7 total cpu time spent up to now is 12.7 secs total energy = -227.89079649 Ry Harris-Foulkes estimate = -232.16713261 Ry estimated scf accuracy < 25.64794677 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.67E-03, avg # of iterations = 9.4 total cpu time spent up to now is 18.7 secs total energy = -229.16930476 Ry Harris-Foulkes estimate = -229.40262717 Ry estimated scf accuracy < 0.68490588 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.90E-03, avg # of iterations = 5.7 total cpu time spent up to now is 22.5 secs total energy = -229.33041002 Ry Harris-Foulkes estimate = -229.36672590 Ry estimated scf accuracy < 0.23120556 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.42E-04, avg # of iterations = 3.0 total cpu time spent up to now is 25.4 secs total energy = -229.35491497 Ry Harris-Foulkes estimate = -229.35877800 Ry estimated scf accuracy < 0.02518751 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 7.00E-05, avg # of iterations = 10.2 total cpu time spent up to now is 31.9 secs total energy = -229.38290356 Ry Harris-Foulkes estimate = -229.38575975 Ry estimated scf accuracy < 0.01216038 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 3.38E-05, avg # of iterations = 6.3 total cpu time spent up to now is 35.9 secs total energy = -229.38245323 Ry Harris-Foulkes estimate = -229.38447503 Ry estimated scf accuracy < 0.00694798 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 1.93E-05, avg # of iterations = 6.4 total cpu time spent up to now is 39.7 secs total energy = -229.38272531 Ry Harris-Foulkes estimate = -229.38328503 Ry estimated scf accuracy < 0.00260948 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 7.25E-06, avg # of iterations = 7.4 total cpu time spent up to now is 44.1 secs total energy = -229.38307384 Ry Harris-Foulkes estimate = -229.38312939 Ry estimated scf accuracy < 0.00045420 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 1.26E-06, avg # of iterations = 8.6 total cpu time spent up to now is 49.5 secs total energy = -229.38314447 Ry Harris-Foulkes estimate = -229.38319784 Ry estimated scf accuracy < 0.00031636 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 8.79E-07, avg # of iterations = 3.6 total cpu time spent up to now is 52.5 secs total energy = -229.38311640 Ry Harris-Foulkes estimate = -229.38316109 Ry estimated scf accuracy < 0.00021462 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.96E-07, avg # of iterations = 5.6 total cpu time spent up to now is 56.3 secs total energy = -229.38311436 Ry Harris-Foulkes estimate = -229.38314588 Ry estimated scf accuracy < 0.00011272 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.13E-07, avg # of iterations = 4.8 total cpu time spent up to now is 59.7 secs total energy = -229.38311606 Ry Harris-Foulkes estimate = -229.38312717 Ry estimated scf accuracy < 0.00003207 Ry iteration # 14 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.91E-08, avg # of iterations = 7.4 total cpu time spent up to now is 64.5 secs total energy = -229.38313062 Ry Harris-Foulkes estimate = -229.38313585 Ry estimated scf accuracy < 0.00004286 Ry iteration # 15 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.91E-08, avg # of iterations = 1.2 total cpu time spent up to now is 67.0 secs total energy = -229.38312498 Ry Harris-Foulkes estimate = -229.38313135 Ry estimated scf accuracy < 0.00002861 Ry iteration # 16 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.95E-08, avg # of iterations = 4.2 total cpu time spent up to now is 70.6 secs total energy = -229.38313023 Ry Harris-Foulkes estimate = -229.38313017 Ry estimated scf accuracy < 0.00000080 Ry iteration # 17 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.23E-09, avg # of iterations = 8.0 total cpu time spent up to now is 76.2 secs total energy = -229.38313072 Ry Harris-Foulkes estimate = -229.38313097 Ry estimated scf accuracy < 0.00000299 Ry iteration # 18 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.23E-09, avg # of iterations = 1.3 total cpu time spent up to now is 78.6 secs total energy = -229.38313026 Ry Harris-Foulkes estimate = -229.38313075 Ry estimated scf accuracy < 0.00000233 Ry iteration # 19 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.23E-09, avg # of iterations = 5.4 total cpu time spent up to now is 82.4 secs total energy = -229.38313054 Ry Harris-Foulkes estimate = -229.38313055 Ry estimated scf accuracy < 0.00000003 Ry iteration # 20 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.84E-11, avg # of iterations = 8.3 total cpu time spent up to now is 87.9 secs total energy = -229.38313055 Ry Harris-Foulkes estimate = -229.38313057 Ry estimated scf accuracy < 0.00000011 Ry iteration # 21 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.84E-11, avg # of iterations = 4.8 total cpu time spent up to now is 91.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10921 PWs) bands (ev): -7.4194 -7.4194 -6.9717 -6.9717 -6.8193 -6.8193 -6.6869 -6.6869 -6.6348 -6.6348 -6.3930 -6.3930 -6.1422 -6.1422 -5.9767 -5.9767 -5.9205 -5.9205 -5.8838 -5.8838 -2.7248 -2.7248 -0.3053 -0.3053 0.5895 0.5895 0.6316 0.6316 0.7354 0.7354 0.9742 0.9742 1.5977 1.5977 1.7394 1.7394 1.8367 1.8367 1.9070 1.9070 2.6990 2.6990 2.8976 2.8977 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 0.9995 0.9995 0.9216 0.9216 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2248 ( 10946 PWs) bands (ev): -7.4194 -7.4194 -6.9712 -6.9712 -6.8192 -6.8192 -6.6868 -6.6868 -6.6347 -6.6347 -6.3926 -6.3926 -6.1418 -6.1418 -5.9767 -5.9767 -5.9205 -5.9205 -5.8829 -5.8829 -2.6307 -2.6307 -0.5521 -0.5521 0.6334 0.6334 0.6555 0.6555 0.7437 0.7437 0.7515 0.7515 1.5960 1.5960 1.7534 1.7534 1.8632 1.8632 2.2911 2.2911 2.6925 2.6925 2.8779 2.8780 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 0.9966 0.9966 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2032-0.0000 ( 10928 PWs) bands (ev): -7.4150 -7.4150 -6.9564 -6.9564 -6.7756 -6.7756 -6.6791 -6.6791 -6.6430 -6.6430 -6.3910 -6.3910 -6.1420 -6.1420 -5.9771 -5.9771 -5.9423 -5.9423 -5.9266 -5.9266 -2.5803 -2.5803 -0.3496 -0.3496 -0.1976 -0.1976 0.6179 0.6179 0.7365 0.7365 1.0142 1.0142 1.5982 1.5982 1.8017 1.8017 1.8892 1.8892 2.1818 2.1818 2.5997 2.5997 2.9747 2.9747 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 0.9775 0.9775 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2032 0.2248 ( 10954 PWs) bands (ev): -7.4149 -7.4149 -6.9560 -6.9560 -6.7756 -6.7756 -6.6791 -6.6791 -6.6429 -6.6429 -6.3905 -6.3905 -6.1414 -6.1414 -5.9770 -5.9770 -5.9424 -5.9424 -5.9262 -5.9262 -2.4808 -2.4808 -0.4988 -0.4988 -0.2518 -0.2518 0.6206 0.6206 0.7477 0.7477 0.8127 0.8127 1.7673 1.7673 1.8297 1.8297 1.9700 1.9700 2.2420 2.2420 2.5844 2.5845 2.6260 2.6260 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 0.9997 0.9997 0.1029 0.1029 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.4064 0.0000 ( 10948 PWs) bands (ev): -7.4108 -7.4108 -6.9416 -6.9416 -6.7094 -6.7094 -6.6723 -6.6723 -6.6686 -6.6686 -6.3894 -6.3894 -6.1332 -6.1332 -5.9809 -5.9809 -5.9778 -5.9778 -5.9641 -5.9641 -2.3680 -2.3680 -0.9292 -0.9292 -0.2232 -0.2232 0.6043 0.6043 0.7378 0.7378 1.0675 1.0675 1.5944 1.5944 1.9398 1.9398 1.9474 1.9474 2.2941 2.2941 2.5254 2.5254 2.9652 2.9653 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 0.5126 0.5126 0.3768 0.3768 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.4064 0.2248 ( 10976 PWs) bands (ev): -7.4107 -7.4107 -6.9411 -6.9411 -6.7093 -6.7093 -6.6723 -6.6723 -6.6687 -6.6687 -6.3888 -6.3888 -6.1323 -6.1323 -5.9810 -5.9810 -5.9778 -5.9778 -5.9643 -5.9643 -2.2532 -2.2532 -0.9222 -0.9222 -0.4235 -0.4235 0.6079 0.6079 0.7518 0.7518 0.9045 0.9045 1.7460 1.7460 1.8700 1.8700 2.0030 2.0030 2.3335 2.3335 2.4020 2.4020 2.5165 2.5165 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 0.9944 0.9944 0.0100 0.0100 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000-0.0000 ( 10945 PWs) bands (ev): -7.2944 -7.2944 -6.9552 -6.9552 -6.7950 -6.7950 -6.6821 -6.6821 -6.5620 -6.5620 -6.3711 -6.3711 -6.1416 -6.1416 -5.9746 -5.9746 -5.9193 -5.9193 -5.8801 -5.8801 -2.3976 -2.3976 0.3113 0.3113 0.8315 0.8315 0.9583 0.9583 1.0643 1.0643 1.2560 1.2560 1.3789 1.3789 1.5837 1.5837 1.7410 1.7410 1.9765 1.9765 2.0010 2.0010 2.7301 2.7301 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 0.0664 0.0664 0.0116 0.0116 0.0000 0.0000 k = 0.2500-0.0000 0.2248 ( 10920 PWs) bands (ev): -7.2943 -7.2943 -6.9546 -6.9546 -6.7950 -6.7950 -6.6820 -6.6820 -6.5618 -6.5618 -6.3707 -6.3707 -6.1410 -6.1410 -5.9745 -5.9745 -5.9192 -5.9192 -5.8793 -5.8793 -2.3140 -2.3140 -0.0048 -0.0048 0.8731 0.8731 0.9345 0.9345 1.0822 1.0822 1.2917 1.2917 1.3419 1.3419 1.5695 1.5695 1.9369 1.9369 2.0967 2.0967 2.2225 2.2225 2.6121 2.6126 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 0.5668 0.5668 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2032-0.0000 ( 10942 PWs) bands (ev): -7.2879 -7.2879 -6.9395 -6.9395 -6.7477 -6.7477 -6.6766 -6.6766 -6.5758 -6.5758 -6.3680 -6.3680 -6.1410 -6.1410 -5.9751 -5.9751 -5.9418 -5.9418 -5.9254 -5.9254 -2.2427 -2.2427 -0.1947 -0.1947 0.4123 0.4123 0.9788 0.9788 1.0627 1.0627 1.3180 1.3180 1.6352 1.6352 1.8657 1.8657 1.8859 1.8859 1.9313 1.9313 2.1619 2.1619 2.6767 2.6767 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 0.9959 0.9959 0.9823 0.9823 0.6630 0.6630 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2032 0.2248 ( 10955 PWs) bands (ev): -7.2878 -7.2878 -6.9390 -6.9390 -6.7477 -6.7477 -6.6766 -6.6766 -6.5757 -6.5757 -6.3676 -6.3676 -6.1404 -6.1404 -5.9751 -5.9751 -5.9419 -5.9419 -5.9249 -5.9249 -2.1545 -2.1545 -0.1704 -0.1704 0.1028 0.1028 0.9634 0.9634 1.0661 1.0661 1.3698 1.3698 1.5983 1.5983 1.9306 1.9306 1.9855 1.9855 2.1461 2.1461 2.2962 2.2962 2.5714 2.5715 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 0.6749 0.6749 0.0353 0.0353 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4064 0.0000 ( 10946 PWs) bands (ev): -7.2819 -7.2819 -6.9242 -6.9242 -6.6716 -6.6716 -6.6696 -6.6696 -6.6156 -6.6156 -6.3648 -6.3648 -6.1311 -6.1311 -5.9822 -5.9822 -5.9753 -5.9753 -5.9656 -5.9656 -1.9984 -1.9984 -0.8431 -0.8431 0.4763 0.4763 0.9950 0.9950 1.0447 1.0447 1.3659 1.3659 1.7553 1.7553 1.7962 1.7962 2.0375 2.0375 2.2126 2.2126 2.3133 2.3133 2.3725 2.3725 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 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4064 0.2248 ( 10962 PWs) bands (ev): -7.2818 -7.2818 -6.9237 -6.9237 -6.6716 -6.6716 -6.6697 -6.6697 -6.6156 -6.6156 -6.3642 -6.3642 -6.1303 -6.1303 -5.9822 -5.9822 -5.9753 -5.9753 -5.9657 -5.9657 -1.8936 -1.8936 -0.8355 -0.8355 0.1947 0.1947 0.9971 0.9971 1.0487 1.0487 1.4158 1.4158 1.6775 1.6775 1.9104 1.9104 2.1878 2.1878 2.2630 2.2630 2.3127 2.3127 2.4776 2.4777 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 0.9017 0.9017 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.0000 ( 10938 PWs) bands (ev): -7.1846 -7.1846 -6.9390 -6.9390 -6.7785 -6.7785 -6.6794 -6.6794 -6.4587 -6.4587 -6.3464 -6.3464 -6.1406 -6.1406 -5.9726 -5.9726 -5.9176 -5.9176 -5.8744 -5.8744 -1.8016 -1.8016 -0.0525 -0.0525 0.9531 0.9531 1.0121 1.0121 1.3300 1.3300 1.5637 1.5637 1.8064 1.8064 2.0005 2.0005 2.0466 2.0466 2.2301 2.2301 2.2589 2.2589 2.3563 2.3563 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 0.9999 0.9999 0.0120 0.0120 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.2248 ( 10960 PWs) bands (ev): -7.1846 -7.1846 -6.9386 -6.9386 -6.7785 -6.7785 -6.6794 -6.6794 -6.4586 -6.4586 -6.3462 -6.3462 -6.1402 -6.1402 -5.9726 -5.9726 -5.9176 -5.9176 -5.8739 -5.8739 -1.7422 -1.7422 0.1097 0.1097 0.6466 0.6466 0.9930 0.9930 1.3110 1.3110 1.6597 1.6597 1.7015 1.7015 1.8940 1.8940 2.1023 2.1023 2.2048 2.2048 2.3089 2.3089 2.5768 2.5768 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 0.9684 0.9684 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2032 0.0000 ( 10932 PWs) bands (ev): -7.1754 -7.1754 -6.9232 -6.9232 -6.7332 -6.7332 -6.6749 -6.6749 -6.4733 -6.4733 -6.3419 -6.3419 -6.1397 -6.1397 -5.9733 -5.9733 -5.9411 -5.9411 -5.9230 -5.9230 -1.6247 -1.6247 0.0098 0.0098 0.0763 0.0763 1.0210 1.0210 1.3542 1.3542 1.8647 1.8647 2.0400 2.0400 2.0913 2.0913 2.1652 2.1652 2.2153 2.2153 2.3264 2.3264 2.3633 2.3633 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 0.9962 0.9962 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2032 0.2248 ( 10944 PWs) bands (ev): -7.1753 -7.1753 -6.9227 -6.9227 -6.7332 -6.7332 -6.6749 -6.6749 -6.4732 -6.4732 -6.3416 -6.3416 -6.1392 -6.1392 -5.9733 -5.9733 -5.9412 -5.9412 -5.9226 -5.9226 -1.5639 -1.5639 0.0400 0.0400 0.2375 0.2375 0.7331 0.7331 1.3723 1.3723 1.7627 1.7627 1.9316 1.9316 2.0474 2.0474 2.1139 2.1139 2.3379 2.3379 2.4198 2.4198 2.5323 2.5323 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 0.6577 0.6577 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.4064 0.0000 ( 10960 PWs) bands (ev): -7.1671 -7.1671 -6.9077 -6.9077 -6.6707 -6.6707 -6.6702 -6.6702 -6.5015 -6.5015 -6.3370 -6.3370 -6.1289 -6.1289 -5.9839 -5.9839 -5.9728 -5.9728 -5.9670 -5.9670 -1.2472 -1.2472 -0.7548 -0.7548 0.2105 0.2105 1.0753 1.0753 1.3802 1.3802 1.8704 1.8704 2.0879 2.0879 2.1318 2.1318 2.1883 2.1883 2.3313 2.3313 2.3612 2.3612 2.6640 2.6641 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 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 k =-0.5000-0.4064 0.2248 ( 10924 PWs) bands (ev): -7.1669 -7.1669 -6.9071 -6.9071 -6.6706 -6.6706 -6.6701 -6.6701 -6.5014 -6.5014 -6.3365 -6.3365 -6.1279 -6.1279 -5.9838 -5.9838 -5.9727 -5.9727 -5.9669 -5.9669 -1.1648 -1.1648 -0.7465 -0.7465 0.3771 0.3771 0.8212 0.8212 1.4458 1.4458 1.8355 1.8355 1.8815 1.8815 2.0467 2.0467 2.2573 2.2573 2.3499 2.3499 2.5034 2.5034 2.6674 2.6675 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 0.9996 0.9996 0.9871 0.9871 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 1.9405 ev ! total energy = -229.38313055 Ry Harris-Foulkes estimate = -229.38313056 Ry estimated scf accuracy < 9.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -172.79634781 Ry hartree contribution = 105.86752574 Ry xc contribution = -64.29904166 Ry ewald contribution = -98.15441126 Ry smearing contrib. (-TS) = -0.00085557 Ry convergence has been achieved in 21 iterations Writing output data file Zr3Cd2.save init_run : 2.10s CPU 2.27s WALL ( 1 calls) electrons : 84.04s CPU 87.70s WALL ( 1 calls) Called by init_run: wfcinit : 1.54s CPU 1.60s WALL ( 1 calls) potinit : 0.08s CPU 0.10s WALL ( 1 calls) Called by electrons: c_bands : 71.13s CPU 72.07s WALL ( 21 calls) sum_band : 10.04s CPU 11.34s WALL ( 21 calls) v_of_rho : 0.39s CPU 0.39s WALL ( 22 calls) v_h : 0.04s CPU 0.04s WALL ( 22 calls) v_xc : 0.35s CPU 0.36s WALL ( 22 calls) newd : 2.02s CPU 3.46s WALL ( 22 calls) mix_rho : 0.26s CPU 0.26s WALL ( 21 calls) Called by c_bands: init_us_2 : 0.08s CPU 0.10s WALL ( 774 calls) cegterg : 69.58s CPU 70.23s WALL ( 378 calls) Called by sum_band: sum_band:bec : 0.78s CPU 0.82s WALL ( 378 calls) addusdens : 1.47s CPU 2.67s WALL ( 21 calls) Called by *egterg: h_psi : 37.09s CPU 37.61s WALL ( 2617 calls) s_psi : 0.96s CPU 0.89s WALL ( 2617 calls) g_psi : 0.07s CPU 0.06s WALL ( 2221 calls) cdiaghg : 26.28s CPU 26.40s WALL ( 2599 calls) cegterg:over : 2.41s CPU 2.44s WALL ( 2221 calls) cegterg:upda : 1.89s CPU 1.97s WALL ( 2221 calls) cegterg:last : 0.56s CPU 0.57s WALL ( 413 calls) cdiaghg:chol : 1.06s CPU 1.12s WALL ( 2599 calls) cdiaghg:inve : 0.45s CPU 0.41s WALL ( 2599 calls) cdiaghg:para : 1.69s CPU 1.73s WALL ( 5198 calls) Called by h_psi: h_psi:vloc : 34.24s CPU 34.66s WALL ( 2617 calls) h_psi:vnl : 2.78s CPU 2.88s WALL ( 2617 calls) add_vuspsi : 1.14s CPU 1.26s WALL ( 2617 calls) General routines calbec : 2.12s CPU 2.08s WALL ( 2995 calls) fft : 1.03s CPU 1.08s WALL ( 666 calls) ffts : 0.09s CPU 0.08s WALL ( 172 calls) fftw : 38.04s CPU 38.43s WALL ( 225756 calls) interpolate : 0.38s CPU 0.37s WALL ( 172 calls) Parallel routines fft_scatter : 27.65s CPU 28.10s WALL ( 226594 calls) PWSCF : 1m29.52s CPU 1m35.13s WALL This run was terminated on: 5:56:18 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=