Program PWSCF v.5.4.0 starts on 10Feb2017 at 15:40:39 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file 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 band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 58 17 5 6092 959 153 Max 59 18 6 6101 977 163 Sum 2107 613 187 219463 34825 5717 bravais-lattice index = 14 lattice parameter (alat) = 6.9164 a.u. unit-cell volume = 804.0069 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 50.00 number of Kohn-Sham states= 60 kinetic-energy cutoff = 47.0000 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)= 6.916397 celldm(2)= 1.000000 celldm(3)= 2.806011 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 2.806011 ) 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 0.356378 ) PseudoPot. # 1 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 PseudoPot. # 2 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1157 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 Cd 12.00 112.41100 Cd( 1.00) O 6.00 15.99940 O( 1.00) Cl 7.00 35.45300 Cl( 1.00) 12 Sym. Ops. (no 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 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.4030055 ) isym = 3 60 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 3) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.4030055 ) isym = 4 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 4) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.4030055 ) isym = 5 120 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 0 1 0 ) ( -1 -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 = 6 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( -1 -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 [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 7) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.4030055 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] 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. 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 9) = ( -0.5000000 0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.4030055 ) isym = 10 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(10) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.4030055 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 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 [1,1,0] cryst. s(12) = ( 0 -1 0 ) ( -1 0 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 C_6v (6mm) there are 9 classes and 3 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3s_v 3s_d -C2 -3s_v -3s_d G_7 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 G_8 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 G_9 2.00 -2.00 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 2C6 3 4 60 deg rotation - cryst. axis [0,0,1] -2C6 -3 -4 60 deg rotation - cryst. axis [0,0,1] E 2C3 5 6 120 deg rotation - cryst. axis [0,0,1] -2C3 -5 -6 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 7 -7 9 10 -10 -9 inv. 180 deg rotation - cart. axis [0,1,0] 3s_d-3s_d 8 -8 12 -11 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 14 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.1187926), wk = 0.0185185 k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1924501 0.1187926), wk = 0.1111111 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3849002 0.1187926), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5773503 0.1187926), wk = 0.0555556 k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2886751 0.1187926), wk = 0.1111111 k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.4811252 0.1187926), wk = 0.2222222 k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.5773503 0.1187926), wk = 0.0370370 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.1111111 k( 5) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0555556 k( 9) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.1666667 0.3333333), wk = 0.1111111 k( 11) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.3333333 0.3333333), wk = 0.2222222 k( 13) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 Dense grid: 219463 G-vectors FFT dimensions: ( 60, 60, 160) Smooth grid: 34825 G-vectors FFT dimensions: ( 32, 32, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.24 Mb ( 258, 60) NL pseudopotentials 0.32 Mb ( 129, 164) Each V/rho on FFT grid 0.27 Mb ( 18000) Each G-vector array 0.05 Mb ( 6094) G-vector shells 0.02 Mb ( 2641) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.94 Mb ( 258, 240) Each subspace H/S matrix 0.05 Mb ( 60, 60) Each matrix 0.30 Mb ( 164, 2, 60) Arrays for rho mixing 2.20 Mb ( 18000, 8) Initial potential from superposition of free atoms starting charge 49.99226, renormalised to 50.00000 Starting wfc are 68 randomized atomic wfcs total cpu time spent up to now is 4.3 secs per-process dynamical memory: 6.3 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.6 total cpu time spent up to now is 7.1 secs total energy = -333.19878005 Ry Harris-Foulkes estimate = -334.75152260 Ry estimated scf accuracy < 1.90513169 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.81E-03, avg # of iterations = 5.1 total cpu time spent up to now is 11.1 secs total energy = -332.50795025 Ry Harris-Foulkes estimate = -337.55046256 Ry estimated scf accuracy < 17.28473088 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.81E-03, avg # of iterations = 4.9 total cpu time spent up to now is 14.8 secs total energy = -334.60093839 Ry Harris-Foulkes estimate = -334.65763345 Ry estimated scf accuracy < 0.26520212 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.30E-04, avg # of iterations = 2.1 total cpu time spent up to now is 17.3 secs total energy = -334.59685991 Ry Harris-Foulkes estimate = -334.61869849 Ry estimated scf accuracy < 0.09808525 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.96E-04, avg # of iterations = 3.1 total cpu time spent up to now is 19.9 secs total energy = -334.60416388 Ry Harris-Foulkes estimate = -334.60755128 Ry estimated scf accuracy < 0.01080411 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.16E-05, avg # of iterations = 5.0 total cpu time spent up to now is 24.6 secs total energy = -334.60900114 Ry Harris-Foulkes estimate = -334.60972127 Ry estimated scf accuracy < 0.00266684 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.33E-06, avg # of iterations = 1.0 total cpu time spent up to now is 26.8 secs total energy = -334.60932625 Ry Harris-Foulkes estimate = -334.60936292 Ry estimated scf accuracy < 0.00008074 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.61E-07, avg # of iterations = 3.1 total cpu time spent up to now is 30.5 secs total energy = -334.60931601 Ry Harris-Foulkes estimate = -334.60941015 Ry estimated scf accuracy < 0.00021634 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.61E-07, avg # of iterations = 3.0 total cpu time spent up to now is 33.5 secs total energy = -334.60936561 Ry Harris-Foulkes estimate = -334.60940415 Ry estimated scf accuracy < 0.00017134 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.61E-07, avg # of iterations = 1.1 total cpu time spent up to now is 35.7 secs total energy = -334.60937781 Ry Harris-Foulkes estimate = -334.60937996 Ry estimated scf accuracy < 0.00000519 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-08, avg # of iterations = 3.9 total cpu time spent up to now is 39.1 secs total energy = -334.60938031 Ry Harris-Foulkes estimate = -334.60938140 Ry estimated scf accuracy < 0.00000595 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-08, avg # of iterations = 1.0 total cpu time spent up to now is 41.3 secs total energy = -334.60938037 Ry Harris-Foulkes estimate = -334.60938060 Ry estimated scf accuracy < 0.00000097 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.93E-09, avg # of iterations = 2.6 total cpu time spent up to now is 44.0 secs total energy = -334.60938053 Ry Harris-Foulkes estimate = -334.60938054 Ry estimated scf accuracy < 0.00000001 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.54E-11, avg # of iterations = 4.0 total cpu time spent up to now is 48.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4369 PWs) bands (ev): -11.9934 -11.9934 -11.9239 -11.9239 -10.2503 -10.2503 -10.1421 -10.1421 -3.1994 -3.1994 -3.1948 -3.1948 -3.0670 -3.0670 -3.0251 -3.0251 -2.6263 -2.6263 -2.5897 -2.5897 -2.3035 -2.3035 -2.2742 -2.2742 -2.2670 -2.2670 -2.2632 -2.2632 0.6308 0.6308 0.7423 0.7423 2.8279 2.8279 2.8902 2.8902 2.9297 2.9297 3.0111 3.0111 3.1063 3.1063 3.7001 3.7001 3.7046 3.7046 3.8108 3.8108 3.8601 3.8601 3.8629 3.8629 6.5130 6.5130 8.2184 8.2184 10.3738 10.3738 10.6487 10.6487 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 0.9754 0.9754 0.9661 0.9661 0.0115 0.0115 0.0003 0.0003 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1188 ( 4380 PWs) bands (ev): -11.9767 -11.9767 -11.9420 -11.9420 -10.2226 -10.2226 -10.1686 -10.1686 -3.1982 -3.1982 -3.1958 -3.1958 -3.0561 -3.0561 -3.0350 -3.0350 -2.6169 -2.6169 -2.5984 -2.5984 -2.2947 -2.2947 -2.2745 -2.2745 -2.2725 -2.2725 -2.2689 -2.2689 0.6526 0.6526 0.7075 0.7075 2.8744 2.8744 2.9612 2.9612 2.9676 2.9676 3.0544 3.0544 3.0821 3.0821 3.5325 3.5325 3.7479 3.7479 3.7511 3.7511 3.8264 3.8264 3.8289 3.8289 6.9353 6.9353 7.7563 7.7563 10.5145 10.5145 10.6316 10.6316 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 0.5422 0.5422 0.4834 0.4834 0.0037 0.0037 0.0031 0.0031 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.0000 ( 4387 PWs) bands (ev): -11.9399 -11.9379 -11.8895 -11.8872 -10.1668 -10.1642 -10.0938 -10.0914 -3.1542 -3.1478 -3.1471 -3.1344 -3.0864 -3.0374 -2.9495 -2.9309 -2.5996 -2.5577 -2.5181 -2.5039 -2.3402 -2.3080 -2.3001 -2.2910 -2.2630 -2.2485 -2.2174 -2.2099 0.6577 0.6840 0.7221 0.7538 2.1129 2.1518 2.3744 2.3973 2.6940 2.6943 2.9207 2.9225 2.9700 2.9835 3.3688 3.3743 3.3955 3.3955 3.6026 3.6120 3.8287 3.8335 3.9111 3.9147 7.4063 7.4221 8.4980 8.5152 11.0733 11.1255 11.3237 11.4001 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 0.0031 0.0022 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.1188 ( 4396 PWs) bands (ev): -11.9277 -11.9255 -11.9025 -11.9002 -10.1482 -10.1456 -10.1117 -10.1092 -3.1525 -3.1489 -3.1453 -3.1390 -3.0731 -3.0491 -2.9456 -2.9363 -2.5879 -2.5670 -2.5144 -2.5073 -2.3312 -2.3116 -2.3041 -2.2956 -2.2586 -2.2516 -2.2153 -2.2115 0.6725 0.7000 0.7049 0.7350 2.1611 2.1964 2.2912 2.3204 2.7426 2.7427 2.8544 2.8558 3.0610 3.0641 3.2641 3.2672 3.5430 3.5465 3.6708 3.6801 3.7775 3.7811 3.7975 3.8017 7.6601 7.6749 8.1974 8.2124 11.1565 11.2193 11.2764 11.3502 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 0.9971 0.9943 0.1189 0.0935 0.0300 0.0222 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 4361 PWs) bands (ev): -11.8390 -11.8368 -11.8216 -11.8193 -9.9849 -9.9820 -9.9703 -9.9677 -3.0979 -3.0954 -3.0816 -3.0757 -2.9425 -2.9198 -2.8664 -2.8016 -2.5010 -2.4825 -2.4776 -2.4572 -2.3317 -2.2667 -2.2146 -2.2032 -2.1891 -2.1723 -2.1530 -2.0854 0.3773 0.3900 0.7299 0.7589 1.2379 1.2402 1.7453 1.7550 2.2589 2.2787 2.2838 2.2965 2.6073 2.6099 2.8488 2.8618 3.4483 3.4551 3.4600 3.4682 3.7926 3.8005 3.8210 3.8238 8.5550 8.5607 8.9403 8.9530 10.8603 10.9902 11.6589 11.7480 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 0.0425 0.0242 0.0055 0.0044 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.1188 ( 4383 PWs) bands (ev): -11.8347 -11.8324 -11.8260 -11.8237 -9.9812 -9.9784 -9.9740 -9.9712 -3.0926 -3.0920 -3.0852 -3.0814 -2.9374 -2.9260 -2.8511 -2.8188 -2.4951 -2.4834 -2.4769 -2.4644 -2.3162 -2.2846 -2.2135 -2.2088 -2.1774 -2.1602 -2.1477 -2.1056 0.4474 0.4646 0.6188 0.6441 1.3398 1.3474 1.5836 1.5969 2.3473 2.3520 2.4450 2.4607 2.5181 2.5205 2.7670 2.7765 3.5270 3.5304 3.5591 3.5692 3.7152 3.7260 3.7358 3.7450 8.6385 8.6463 8.8276 8.8389 11.0537 11.1738 11.4349 11.5324 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 0.9290 0.8558 0.7419 0.5952 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 4338 PWs) bands (ev): -11.7915 -11.7915 -11.7886 -11.7886 -9.8926 -9.8926 -9.8858 -9.8858 -3.0917 -3.0917 -3.0780 -3.0780 -2.8460 -2.8460 -2.8008 -2.8008 -2.4850 -2.4850 -2.4601 -2.4601 -2.2148 -2.2148 -2.1643 -2.1643 -2.0739 -2.0739 -2.0514 -2.0514 0.3142 0.3142 0.4022 0.4022 0.8385 0.8385 1.6175 1.6175 2.0698 2.0698 2.1246 2.1246 2.4318 2.4318 2.6488 2.6488 3.3972 3.3972 3.6071 3.6071 3.6624 3.6624 3.7971 3.7971 8.6459 8.6459 9.2008 9.2008 10.8564 10.8564 11.0773 11.0773 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 0.9984 0.9984 0.0308 0.0308 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.1188 ( 4362 PWs) bands (ev): -11.7908 -11.7908 -11.7893 -11.7893 -9.8909 -9.8909 -9.8875 -9.8875 -3.0885 -3.0885 -3.0817 -3.0817 -2.8357 -2.8357 -2.8131 -2.8131 -2.4794 -2.4794 -2.4671 -2.4671 -2.2022 -2.2022 -2.1774 -2.1774 -2.0669 -2.0669 -2.0558 -2.0558 0.3545 0.3545 0.4114 0.4114 0.9068 0.9068 1.2428 1.2428 2.1457 2.1457 2.3126 2.3126 2.5048 2.5048 2.6994 2.6994 3.5168 3.5168 3.5289 3.5289 3.5538 3.5538 3.7130 3.7130 8.7826 8.7826 9.0560 9.0560 10.9407 10.9407 11.0491 11.0491 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 0.9391 0.9391 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.0000 ( 4397 PWs) bands (ev): -11.8637 -11.8612 -11.8384 -11.8357 -10.0323 -10.0291 -10.0047 -10.0017 -3.1063 -3.1030 -3.0600 -3.0554 -2.9967 -2.9809 -2.8944 -2.8402 -2.5105 -2.4736 -2.4290 -2.4230 -2.3654 -2.3630 -2.2535 -2.2528 -2.2224 -2.2130 -2.1682 -2.1206 0.4971 0.5223 0.7810 0.8127 1.6588 1.6821 1.7127 1.7392 2.0738 2.0768 2.4618 2.4794 2.8608 2.8693 3.0339 3.0430 3.3458 3.3682 3.4176 3.4247 3.7260 3.7320 3.8192 3.8244 8.4413 8.4533 8.8252 8.8415 11.6100 11.8246 11.8333 11.9895 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 0.8552 0.7926 0.0063 0.0043 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887 0.1188 ( 4378 PWs) bands (ev): -11.8575 -11.8549 -11.8448 -11.8421 -10.0254 -10.0222 -10.0115 -10.0085 -3.1045 -3.1026 -3.0596 -3.0571 -2.9934 -2.9855 -2.8815 -2.8546 -2.4991 -2.4806 -2.4271 -2.4239 -2.3662 -2.3651 -2.2518 -2.2516 -2.2199 -2.2153 -2.1570 -2.1329 0.5537 0.5804 0.6928 0.7225 1.6573 1.6720 1.7017 1.7166 2.2317 2.2404 2.4764 2.4802 2.8442 2.8552 2.8617 2.8858 3.3736 3.3786 3.4122 3.4194 3.7626 3.7740 3.8303 3.8393 8.5320 8.5438 8.7240 8.7376 11.6150 11.7055 11.8090 11.8663 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 0.2873 0.1485 0.0028 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811-0.0000 ( 4350 PWs) bands (ev): -11.7947 -11.7935 -11.7884 -11.7872 -9.8922 -9.8908 -9.8880 -9.8866 -3.0789 -3.0486 -3.0286 -3.0042 -2.8966 -2.8674 -2.8399 -2.7978 -2.4805 -2.4522 -2.3611 -2.3570 -2.3006 -2.2637 -2.1930 -2.1821 -2.1690 -2.1137 -2.0781 -2.0563 0.3670 0.3725 0.5729 0.5837 1.0680 1.0758 1.6450 1.6597 1.6794 1.7139 1.9274 1.9402 2.3896 2.4251 2.7430 2.7656 3.2580 3.2669 3.4520 3.4670 3.6269 3.6425 3.7497 3.7600 8.9729 8.9778 9.2736 9.2781 11.2917 11.4006 11.7247 11.7442 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 0.9999 0.9996 0.5085 0.3273 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811 0.1188 ( 4363 PWs) bands (ev): -11.7935 -11.7926 -11.7893 -11.7884 -9.8914 -9.8904 -9.8884 -9.8874 -3.0719 -3.0570 -3.0218 -3.0098 -2.8895 -2.8752 -2.8305 -2.8095 -2.4724 -2.4581 -2.3602 -2.3580 -2.2936 -2.2756 -2.1880 -2.1836 -2.1544 -2.1251 -2.0737 -2.0632 0.4120 0.4205 0.5157 0.5273 1.1439 1.1530 1.3371 1.3515 1.9430 1.9658 2.0183 2.0359 2.3630 2.3986 2.6515 2.6725 3.2679 3.2747 3.4278 3.4389 3.6695 3.6767 3.7311 3.7432 9.0499 9.0537 9.2000 9.2032 11.4012 11.4931 11.6197 11.6723 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 0.9973 0.9955 0.8032 0.6264 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 4350 PWs) bands (ev): -11.7758 -11.7758 -11.7709 -11.7709 -9.8449 -9.8447 -9.8417 -9.8417 -2.9869 -2.9789 -2.9789 -2.9405 -2.9405 -2.9285 -2.8101 -2.8101 -2.4052 -2.4052 -2.3069 -2.2475 -2.2475 -2.2361 -2.2139 -2.2139 -2.1964 -2.1940 -2.0466 -2.0466 0.4967 0.5011 0.5334 0.5334 1.2614 1.2707 1.2826 1.2826 1.3742 1.3742 1.7760 1.7760 2.3675 2.3866 2.3972 2.3972 3.1375 3.1375 3.4592 3.4755 3.4772 3.4772 3.7990 3.7990 9.3854 9.3917 9.4006 9.4006 11.8099 11.8099 12.3096 12.4594 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 0.0269 0.0269 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.1188 ( 4359 PWs) bands (ev): -11.7756 -11.7756 -11.7711 -11.7711 -9.8448 -9.8448 -9.8417 -9.8417 -2.9728 -2.9728 -2.9725 -2.9470 -2.9470 -2.9433 -2.8101 -2.8101 -2.4013 -2.4013 -2.2902 -2.2551 -2.2507 -2.2507 -2.2144 -2.2144 -2.1953 -2.1938 -2.0472 -2.0472 0.4595 0.4613 0.4924 0.4924 1.4018 1.4100 1.4200 1.4200 1.4612 1.4612 1.6482 1.6482 2.2033 2.2164 2.2280 2.2280 3.3260 3.3260 3.5331 3.5408 3.5460 3.5460 3.6527 3.6527 9.3923 9.3955 9.4058 9.4058 11.9999 11.9999 12.3333 12.4454 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 0.9992 0.9992 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 3.7502 ev ! total energy = -334.60938054 Ry Harris-Foulkes estimate = -334.60938055 Ry estimated scf accuracy < 4.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -112.89462373 Ry hartree contribution = 89.51348952 Ry xc contribution = -81.84879111 Ry ewald contribution = -229.37842811 Ry smearing contrib. (-TS) = -0.00102711 Ry convergence has been achieved in 14 iterations Writing output data file CdClO.save init_run : 3.29s CPU 1.86s WALL ( 1 calls) electrons : 82.60s CPU 44.00s WALL ( 1 calls) Called by init_run: wfcinit : 1.31s CPU 0.68s WALL ( 1 calls) potinit : 0.38s CPU 0.21s WALL ( 1 calls) Called by electrons: c_bands : 59.32s CPU 31.04s WALL ( 14 calls) sum_band : 14.43s CPU 8.03s WALL ( 14 calls) v_of_rho : 0.58s CPU 0.32s WALL ( 15 calls) v_h : 0.03s CPU 0.01s WALL ( 15 calls) v_xc : 0.55s CPU 0.30s WALL ( 15 calls) newd : 7.84s CPU 4.38s WALL ( 15 calls) mix_rho : 0.50s CPU 0.26s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.18s CPU 0.11s WALL ( 406 calls) cegterg : 56.35s CPU 29.52s WALL ( 196 calls) Called by sum_band: sum_band:bec : 2.95s CPU 1.50s WALL ( 196 calls) addusdens : 4.93s CPU 3.06s WALL ( 14 calls) Called by *egterg: h_psi : 28.94s CPU 15.38s WALL ( 820 calls) s_psi : 2.80s CPU 1.43s WALL ( 820 calls) g_psi : 0.06s CPU 0.03s WALL ( 610 calls) cdiaghg : 18.42s CPU 9.49s WALL ( 806 calls) cegterg:over : 2.59s CPU 1.29s WALL ( 610 calls) cegterg:upda : 2.02s CPU 1.04s WALL ( 610 calls) cegterg:last : 0.58s CPU 0.31s WALL ( 196 calls) cdiaghg:chol : 1.00s CPU 0.56s WALL ( 806 calls) cdiaghg:inve : 0.61s CPU 0.31s WALL ( 806 calls) cdiaghg:para : 1.03s CPU 0.58s WALL ( 1612 calls) Called by h_psi: h_psi:vloc : 22.41s CPU 12.00s WALL ( 820 calls) h_psi:vnl : 6.46s CPU 3.33s WALL ( 820 calls) add_vuspsi : 3.77s CPU 1.95s WALL ( 820 calls) General routines calbec : 3.66s CPU 1.86s WALL ( 1016 calls) fft : 1.82s CPU 0.91s WALL ( 449 calls) ffts : 0.10s CPU 0.07s WALL ( 116 calls) fftw : 22.74s CPU 12.11s WALL ( 151924 calls) interpolate : 0.33s CPU 0.17s WALL ( 116 calls) Parallel routines fft_scatter : 15.34s CPU 7.81s WALL ( 152489 calls) PWSCF : 1m29.11s CPU 0m49.68s WALL This run was terminated on: 15:41:28 10Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=