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 6078 949 153 Max 59 18 6 6089 979 163 Sum 2107 625 187 219017 34777 5691 bravais-lattice index = 14 lattice parameter (alat) = 6.9255 a.u. unit-cell volume = 803.0167 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 4 number of electrons = 52.00 number of Kohn-Sham states= 62 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)= 6.925468 celldm(2)= 1.000000 celldm(3)= 2.791558 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 2.791558 ) 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 0.358223 ) 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 H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 3 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. # 4 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) H 1.00 1.00790 H( 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 ) ( 1.3957788 ) 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 ) ( 1.3957788 ) 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 ) ( 1.3957788 ) 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 ) ( 1.3957788 ) 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 ) ( 1.3957788 ) 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 ) ( 1.3957788 ) 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 0.1194077), wk = 0.0185185 k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1924501 0.1194077), wk = 0.1111111 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3849002 0.1194077), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5773503 0.1194077), wk = 0.0555556 k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2886751 0.1194077), wk = 0.1111111 k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.4811252 0.1194077), wk = 0.2222222 k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.5773503 0.1194077), 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: 219017 G-vectors FFT dimensions: ( 60, 60, 160) Smooth grid: 34777 G-vectors FFT dimensions: ( 32, 32, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.24 Mb ( 256, 62) NL pseudopotentials 0.33 Mb ( 128, 168) Each V/rho on FFT grid 0.27 Mb ( 18000) Each G-vector array 0.05 Mb ( 6089) G-vector shells 0.02 Mb ( 2695) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.97 Mb ( 256, 248) Each subspace H/S matrix 0.06 Mb ( 62, 62) Each matrix 0.32 Mb ( 168, 2, 62) Arrays for rho mixing 2.20 Mb ( 18000, 8) Initial potential from superposition of free atoms starting charge 51.99224, renormalised to 52.00000 Starting wfc are 72 randomized atomic wfcs total cpu time spent up to now is 4.6 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 = 4.2 total cpu time spent up to now is 7.7 secs total energy = -336.91007446 Ry Harris-Foulkes estimate = -337.63627193 Ry estimated scf accuracy < 1.01296211 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.95E-03, avg # of iterations = 4.4 total cpu time spent up to now is 11.4 secs total energy = -337.03584499 Ry Harris-Foulkes estimate = -337.83297920 Ry estimated scf accuracy < 1.79337548 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.95E-03, avg # of iterations = 3.1 total cpu time spent up to now is 14.7 secs total energy = -337.41431416 Ry Harris-Foulkes estimate = -337.43187094 Ry estimated scf accuracy < 0.04011899 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.72E-05, avg # of iterations = 5.6 total cpu time spent up to now is 18.7 secs total energy = -337.42374730 Ry Harris-Foulkes estimate = -337.42413823 Ry estimated scf accuracy < 0.00208665 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.01E-06, avg # of iterations = 5.1 total cpu time spent up to now is 22.9 secs total energy = -337.42435019 Ry Harris-Foulkes estimate = -337.42446240 Ry estimated scf accuracy < 0.00024087 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.63E-07, avg # of iterations = 2.9 total cpu time spent up to now is 26.1 secs total energy = -337.42438407 Ry Harris-Foulkes estimate = -337.42439555 Ry estimated scf accuracy < 0.00002206 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.24E-08, avg # of iterations = 3.2 total cpu time spent up to now is 29.5 secs total energy = -337.42439251 Ry Harris-Foulkes estimate = -337.42439318 Ry estimated scf accuracy < 0.00000234 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.50E-09, avg # of iterations = 2.6 total cpu time spent up to now is 32.4 secs total energy = -337.42439269 Ry Harris-Foulkes estimate = -337.42439288 Ry estimated scf accuracy < 0.00000046 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.89E-10, avg # of iterations = 3.0 total cpu time spent up to now is 35.8 secs total energy = -337.42439286 Ry Harris-Foulkes estimate = -337.42439286 Ry estimated scf accuracy < 0.00000002 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.63E-11, avg # of iterations = 3.2 total cpu time spent up to now is 39.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4369 PWs) bands (ev): -13.9112 -13.9112 -13.8904 -13.8904 -9.3536 -9.3536 -9.2759 -9.2759 -2.7813 -2.7813 -2.5466 -2.5466 -2.4566 -2.4566 -2.4502 -2.4502 -2.0800 -2.0800 -2.0357 -2.0357 -1.5775 -1.5775 -1.5530 -1.5530 -1.4262 -1.4262 -1.4185 -1.4185 -0.3532 -0.3532 -0.2522 -0.2522 1.6151 1.6151 2.6717 2.6717 3.3679 3.3679 3.4155 3.4155 3.5802 3.5802 3.6055 3.6055 4.0624 4.0624 4.0941 4.0941 4.2482 4.2482 4.2573 4.2573 6.8705 6.8705 8.9662 8.9662 10.3426 10.3426 10.8428 10.8428 14.8510 14.8511 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 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 0.1194 ( 4368 PWs) bands (ev): -13.9061 -13.9061 -13.8957 -13.8957 -9.3343 -9.3343 -9.2955 -9.2955 -2.7224 -2.7224 -2.6045 -2.6045 -2.4550 -2.4550 -2.4517 -2.4517 -2.0712 -2.0712 -2.0494 -2.0494 -1.5729 -1.5729 -1.5608 -1.5608 -1.4243 -1.4243 -1.4205 -1.4205 -0.3374 -0.3374 -0.2892 -0.2892 1.8656 1.8656 2.3848 2.3848 3.4114 3.4114 3.4553 3.4553 3.5143 3.5143 3.5480 3.5480 4.1213 4.1213 4.1449 4.1449 4.2111 4.2111 4.2242 4.2242 7.3176 7.3176 8.2919 8.2919 10.6661 10.6661 10.8422 10.8422 14.7498 14.7510 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.0000 ( 4385 PWs) bands (ev): -13.8816 -13.8796 -13.8657 -13.8636 -9.2567 -9.2540 -9.2048 -9.2023 -2.6724 -2.6492 -2.5444 -2.5399 -2.3855 -2.3700 -2.3519 -2.3220 -2.0670 -2.0430 -1.9617 -1.8988 -1.6387 -1.6138 -1.5334 -1.5072 -1.4441 -1.4382 -1.4277 -1.4192 -0.3728 -0.3701 -0.3421 -0.3310 1.7328 1.7384 2.5914 2.6265 2.6970 2.7194 3.0120 3.0577 3.1546 3.1669 3.4073 3.4178 3.6341 3.6425 3.7239 3.7401 3.9876 3.9881 4.2291 4.2331 7.8549 7.8772 9.3068 9.3281 11.0682 11.0930 11.6540 11.6951 13.0602 13.1162 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 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 0.1194 ( 4400 PWs) bands (ev): -13.8777 -13.8756 -13.8697 -13.8676 -9.2438 -9.2411 -9.2178 -9.2153 -2.6385 -2.6228 -2.5718 -2.5705 -2.3766 -2.3610 -2.3600 -2.3379 -2.0595 -2.0477 -1.9473 -1.9159 -1.6331 -1.6209 -1.5274 -1.5144 -1.4427 -1.4395 -1.4253 -1.4212 -0.3655 -0.3650 -0.3516 -0.3443 1.8831 1.8903 2.2476 2.2575 2.9250 2.9338 3.0517 3.0774 3.2065 3.2163 3.3287 3.3382 3.6062 3.6210 3.6928 3.7088 4.0641 4.0660 4.1807 4.1842 8.1553 8.1752 8.8488 8.8666 11.3231 11.3619 11.5869 11.6321 13.1669 13.2173 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 4355 PWs) bands (ev): -13.8218 -13.8198 -13.8146 -13.8125 -9.0497 -9.0468 -9.0411 -9.0385 -2.5863 -2.5735 -2.5193 -2.4736 -2.1948 -2.1732 -2.1289 -2.1040 -1.9536 -1.9237 -1.8026 -1.7732 -1.5909 -1.5055 -1.4987 -1.4698 -1.4240 -1.3908 -1.3423 -1.3350 -0.4805 -0.4615 -0.3426 -0.3360 1.2393 1.2610 1.6376 1.6674 1.9791 2.0105 2.6315 2.6493 2.6599 2.6680 2.9010 2.9106 2.9777 2.9820 3.6320 3.6586 3.8673 3.8696 4.2079 4.2134 9.2388 9.2439 9.6952 9.7173 10.9249 11.0240 12.2256 12.3215 12.8136 12.8930 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.1194 ( 4382 PWs) bands (ev): -13.8200 -13.8180 -13.8164 -13.8143 -9.0475 -9.0447 -9.0433 -9.0406 -2.5705 -2.5509 -2.5370 -2.5013 -2.1891 -2.1785 -2.1230 -2.1106 -1.9470 -1.9321 -1.7944 -1.7796 -1.5687 -1.5234 -1.4953 -1.4776 -1.4137 -1.3980 -1.3396 -1.3360 -0.4482 -0.4302 -0.3790 -0.3673 1.2947 1.3186 1.4950 1.5242 2.1328 2.1600 2.4654 2.4865 2.7183 2.7231 2.8719 2.8787 3.1419 3.1674 3.4912 3.5181 3.9706 3.9739 4.1367 4.1415 9.3286 9.3374 9.5452 9.5623 11.2280 11.3267 11.8246 11.9148 13.0550 13.1063 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 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 0.0000 ( 4334 PWs) bands (ev): -13.7917 -13.7917 -13.7883 -13.7883 -8.9486 -8.9486 -8.9369 -8.9369 -2.5824 -2.5824 -2.4909 -2.4909 -2.0974 -2.0974 -2.0885 -2.0885 -1.8258 -1.8258 -1.8084 -1.8084 -1.3916 -1.3916 -1.3447 -1.3447 -1.3112 -1.3112 -1.2945 -1.2945 -0.3591 -0.3591 -0.3372 -0.3372 0.7730 0.7730 1.0788 1.0788 1.5386 1.5386 2.2355 2.2355 2.3932 2.3932 2.7295 2.7295 3.0428 3.0428 3.8122 3.8122 3.8240 3.8240 4.2045 4.2045 9.1937 9.1937 9.9593 9.9593 11.2351 11.2351 11.7150 11.7150 12.9442 12.9442 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 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 0.1194 ( 4362 PWs) bands (ev): -13.7909 -13.7909 -13.7891 -13.7891 -8.9456 -8.9456 -8.9398 -8.9398 -2.5609 -2.5609 -2.5152 -2.5152 -2.0951 -2.0951 -2.0905 -2.0905 -1.8230 -1.8230 -1.8136 -1.8136 -1.3794 -1.3794 -1.3573 -1.3573 -1.3042 -1.3042 -1.2940 -1.2940 -0.3498 -0.3498 -0.3382 -0.3381 0.7839 0.7839 0.9398 0.9398 1.7520 1.7520 2.1001 2.1001 2.4629 2.4629 2.6278 2.6278 3.2437 3.2437 3.6293 3.6293 3.9364 3.9364 4.1228 4.1228 9.3665 9.3665 9.7348 9.7348 11.4397 11.4397 11.6810 11.6810 12.9836 12.9836 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.0000 ( 4389 PWs) bands (ev): -13.8369 -13.8346 -13.8274 -13.8251 -9.1031 -9.0998 -9.0852 -9.0822 -2.5795 -2.5603 -2.4720 -2.4089 -2.2977 -2.2953 -2.1751 -2.1728 -1.9903 -1.9814 -1.7961 -1.7635 -1.6532 -1.6140 -1.5424 -1.5185 -1.4508 -1.4080 -1.3558 -1.3490 -0.4548 -0.4124 -0.3482 -0.3423 1.6230 1.6311 1.8686 1.8827 2.2838 2.2995 2.3244 2.3484 2.6447 2.6764 3.0973 3.1026 3.6170 3.6253 3.6823 3.6831 3.7286 3.7703 3.7822 3.7877 9.0662 9.0862 9.6438 9.6629 11.8773 11.9521 12.0272 12.0391 12.9388 12.9863 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887 0.1194 ( 4381 PWs) bands (ev): -13.8346 -13.8324 -13.8297 -13.8274 -9.0986 -9.0954 -9.0896 -9.0866 -2.5751 -2.5656 -2.4583 -2.4271 -2.2976 -2.2964 -2.1722 -2.1713 -1.9859 -1.9815 -1.7898 -1.7736 -1.6439 -1.6246 -1.5355 -1.5235 -1.4393 -1.4180 -1.3535 -1.3502 -0.4341 -0.4072 -0.3628 -0.3542 1.6332 1.6432 1.7467 1.7580 2.3925 2.4023 2.4634 2.4747 2.7111 2.7311 2.9475 2.9486 3.4827 3.4875 3.5172 3.5257 3.8716 3.8863 3.9146 3.9198 9.1957 9.2131 9.4827 9.4987 11.8737 11.9012 12.0050 12.0174 13.0677 13.1077 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811-0.0000 ( 4346 PWs) bands (ev): -13.7932 -13.7923 -13.7884 -13.7875 -8.9478 -8.9463 -8.9407 -8.9391 -2.5440 -2.5097 -2.3883 -2.3451 -2.1660 -2.1286 -2.0872 -2.0788 -1.9322 -1.9018 -1.7657 -1.7043 -1.5404 -1.5015 -1.4535 -1.4220 -1.3850 -1.3330 -1.2951 -1.2802 -0.3811 -0.3345 -0.1501 -0.1357 0.9001 0.9167 1.1678 1.1904 1.6706 1.6803 2.0648 2.1033 2.1992 2.2307 2.6139 2.6400 3.2492 3.2969 3.4806 3.5325 3.7429 3.7559 3.9342 3.9755 9.6643 9.6714 10.1219 10.1265 11.5593 11.6669 12.4200 12.4593 13.0107 13.0671 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811 0.1194 ( 4361 PWs) bands (ev): -13.7924 -13.7917 -13.7890 -13.7883 -8.9462 -8.9449 -8.9422 -8.9408 -2.5307 -2.5128 -2.3844 -2.3629 -2.1599 -2.1416 -2.0818 -2.0766 -1.9231 -1.9082 -1.7530 -1.7227 -1.5289 -1.5095 -1.4472 -1.4333 -1.3659 -1.3420 -1.2914 -1.2839 -0.3550 -0.3269 -0.1737 -0.1624 0.9178 0.9364 1.0468 1.0685 1.8569 1.8626 2.1304 2.1419 2.2548 2.3000 2.4749 2.5123 3.2015 3.2403 3.3176 3.3569 3.8739 3.8850 3.9726 3.9939 9.7721 9.7778 9.9967 10.0008 11.7851 11.8818 12.2335 12.2943 13.0859 13.1482 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 4356 PWs) bands (ev): -13.7798 -13.7798 -13.7749 -13.7749 -8.8931 -8.8929 -8.8900 -8.8900 -2.4602 -2.4602 -2.2041 -2.1430 -2.1282 -2.1282 -2.0690 -2.0690 -2.0414 -2.0414 -1.7101 -1.7101 -1.4991 -1.4586 -1.4586 -1.4034 -1.3889 -1.3889 -1.3378 -1.3166 -0.1689 -0.1689 0.1362 0.1362 0.8047 0.8194 0.8204 0.8204 1.5589 1.5606 1.6076 1.6076 2.5106 2.5106 2.5917 2.6029 2.6403 2.6403 3.0456 3.0456 3.9242 3.9408 3.9408 3.9503 10.2586 10.2680 10.2721 10.2721 11.9089 11.9089 12.8814 13.0104 13.0105 13.0542 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.1194 ( 4353 PWs) bands (ev): -13.7795 -13.7795 -13.7752 -13.7752 -8.8930 -8.8930 -8.8900 -8.8900 -2.4564 -2.4564 -2.1887 -2.1581 -2.1400 -2.1400 -2.0646 -2.0646 -2.0375 -2.0375 -1.7063 -1.7063 -1.4791 -1.4602 -1.4602 -1.4330 -1.3916 -1.3916 -1.3277 -1.3188 -0.1489 -0.1489 0.1035 0.1035 0.7598 0.7658 0.7729 0.7729 1.7362 1.7423 1.7865 1.7865 2.4037 2.4141 2.4431 2.4431 2.6520 2.6520 2.9161 2.9161 3.9933 4.0037 4.0037 4.0055 10.2687 10.2735 10.2793 10.2793 12.2009 12.2009 12.9258 12.9259 12.9690 13.0676 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.8731 ev ! total energy = -337.42439286 Ry Harris-Foulkes estimate = -337.42439286 Ry estimated scf accuracy < 8.4E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -119.77661823 Ry hartree contribution = 94.92119285 Ry xc contribution = -84.10339075 Ry ewald contribution = -228.46557673 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file CdHClO.save init_run : 3.37s CPU 2.00s WALL ( 1 calls) electrons : 64.14s CPU 34.58s WALL ( 1 calls) Called by init_run: wfcinit : 1.36s CPU 0.73s WALL ( 1 calls) potinit : 0.39s CPU 0.24s WALL ( 1 calls) Called by electrons: c_bands : 47.40s CPU 25.08s WALL ( 10 calls) sum_band : 10.33s CPU 5.85s WALL ( 10 calls) v_of_rho : 0.50s CPU 0.26s WALL ( 11 calls) v_h : 0.03s CPU 0.01s WALL ( 11 calls) v_xc : 0.47s CPU 0.25s WALL ( 11 calls) newd : 5.75s CPU 3.34s WALL ( 11 calls) mix_rho : 0.31s CPU 0.17s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.16s CPU 0.09s WALL ( 294 calls) cegterg : 45.06s CPU 23.88s WALL ( 140 calls) Called by sum_band: sum_band:bec : 2.10s CPU 1.09s WALL ( 140 calls) addusdens : 3.38s CPU 2.20s WALL ( 10 calls) Called by *egterg: h_psi : 22.36s CPU 12.01s WALL ( 676 calls) s_psi : 2.18s CPU 1.19s WALL ( 676 calls) g_psi : 0.03s CPU 0.03s WALL ( 522 calls) cdiaghg : 15.74s CPU 8.17s WALL ( 662 calls) cegterg:over : 2.20s CPU 1.07s WALL ( 522 calls) cegterg:upda : 1.59s CPU 0.89s WALL ( 522 calls) cegterg:last : 0.42s CPU 0.23s WALL ( 140 calls) cdiaghg:chol : 0.82s CPU 0.47s WALL ( 662 calls) cdiaghg:inve : 0.53s CPU 0.28s WALL ( 662 calls) cdiaghg:para : 0.97s CPU 0.53s WALL ( 1324 calls) Called by h_psi: h_psi:vloc : 17.07s CPU 9.32s WALL ( 676 calls) h_psi:vnl : 5.22s CPU 2.66s WALL ( 676 calls) add_vuspsi : 3.06s CPU 1.55s WALL ( 676 calls) General routines calbec : 2.93s CPU 1.46s WALL ( 816 calls) fft : 1.01s CPU 0.53s WALL ( 325 calls) ffts : 0.11s CPU 0.04s WALL ( 84 calls) fftw : 17.13s CPU 9.38s WALL ( 117724 calls) interpolate : 0.20s CPU 0.11s WALL ( 84 calls) Parallel routines fft_scatter : 11.30s CPU 6.09s WALL ( 118133 calls) PWSCF : 1m10.76s CPU 0m40.56s WALL This run was terminated on: 15:41:20 10Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=