Program PWSCF v.5.4.0 starts on 4Aug2017 at 0:28:51 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 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 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 173 100 28 10819 4762 698 Max 174 101 29 10825 4797 700 Sum 6229 3621 1011 389619 172187 25175 bravais-lattice index = 14 lattice parameter (alat) = 21.0610 a.u. unit-cell volume = 3956.6953 (a.u.)^3 number of atoms/cell = 24 number of atomic types = 3 number of electrons = 176.00 number of Kohn-Sham states= 212 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 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)= 21.060996 celldm(2)= 0.545357 celldm(3)= 0.820547 celldm(4)= 0.322761 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 0.545357 0.000000 ) a(3) = ( 0.000000 0.264841 0.776632 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.833662 -0.625301 ) b(3) = ( 0.000000 0.000000 1.287611 ) PseudoPot. # 1 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. # 2 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 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 O 6.00 15.99940 O( 1.00) Cl 7.00 35.45300 Cl( 1.00) Cu 11.00 63.54600 Cu( 1.00) 2 Sym. Ops., with inversion, found (note: 2 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) 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 inversion 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 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 19 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.4292037), wk = 0.0555556 k( 3) = ( 0.0000000 0.4584156 -0.1563253), wk = 0.0555556 k( 4) = ( 0.0000000 0.4584156 0.2728784), wk = 0.0555556 k( 5) = ( 0.0000000 0.4584156 -0.5855290), wk = 0.0555556 k( 6) = ( 0.0000000 -0.9168312 0.3126506), wk = 0.0277778 k( 7) = ( 0.0000000 -0.9168312 0.7418543), wk = 0.0555556 k( 8) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0555556 k( 9) = ( 0.3333333 -0.0000000 0.4292037), wk = 0.0555556 k( 10) = ( 0.3333333 0.4584156 -0.1563253), wk = 0.0555556 k( 11) = ( 0.3333333 0.4584156 0.2728784), wk = 0.0555556 k( 12) = ( 0.3333333 0.4584156 -0.5855290), wk = 0.0555556 k( 13) = ( 0.3333333 -0.9168312 0.3126506), wk = 0.0555556 k( 14) = ( 0.3333333 -0.9168312 0.7418543), wk = 0.0555556 k( 15) = ( 0.3333333 -0.0000000 -0.4292037), wk = 0.0555556 k( 16) = ( 0.3333333 -0.4584156 0.1563253), wk = 0.0555556 k( 17) = ( 0.3333333 -0.4584156 -0.2728784), wk = 0.0555556 k( 18) = ( 0.3333333 -0.4584156 0.5855290), wk = 0.0555556 k( 19) = ( 0.3333333 0.9168312 -0.7418543), wk = 0.0555556 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0555556 k( 3) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0555556 k( 5) = ( 0.0000000 0.2500000 -0.3333333), wk = 0.0555556 k( 6) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0277778 k( 7) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0555556 k( 8) = ( 0.3333333 -0.0000000 0.0000000), wk = 0.0555556 k( 9) = ( 0.3333333 -0.0000000 0.3333333), wk = 0.0555556 k( 10) = ( 0.3333333 0.2500000 0.0000000), wk = 0.0555556 k( 11) = ( 0.3333333 0.2500000 0.3333333), wk = 0.0555556 k( 12) = ( 0.3333333 0.2500000 -0.3333333), wk = 0.0555556 k( 13) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0555556 k( 14) = ( 0.3333333 -0.5000000 0.3333333), wk = 0.0555556 k( 15) = ( 0.3333333 -0.0000000 -0.3333333), wk = 0.0555556 k( 16) = ( 0.3333333 -0.2500000 -0.0000000), wk = 0.0555556 k( 17) = ( 0.3333333 -0.2500000 -0.3333333), wk = 0.0555556 k( 18) = ( 0.3333333 -0.2500000 0.3333333), wk = 0.0555556 k( 19) = ( 0.3333333 0.5000000 -0.3333333), wk = 0.0555556 Dense grid: 389619 G-vectors FFT dimensions: ( 125, 72, 100) Smooth grid: 172187 G-vectors FFT dimensions: ( 96, 54, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 3.89 Mb ( 1204, 212) NL pseudopotentials 6.03 Mb ( 602, 656) Each V/rho on FFT grid 0.41 Mb ( 27000) Each G-vector array 0.08 Mb ( 10825) G-vector shells 0.08 Mb ( 10747) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 15.58 Mb ( 1204, 848) Each subspace H/S matrix 0.69 Mb ( 212, 212) Each matrix 4.24 Mb ( 656, 2, 212) Arrays for rho mixing 3.30 Mb ( 27000, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 175.99899, renormalised to 176.00000 Starting wfc are 232 randomized atomic wfcs total cpu time spent up to now is 21.1 secs per-process dynamical memory: 4.3 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.0 total cpu time spent up to now is 64.9 secs total energy = -1098.30922877 Ry Harris-Foulkes estimate = -1164.47032292 Ry estimated scf accuracy < 75.27388932 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.0 total cpu time spent up to now is 146.4 secs total energy = -1115.16275116 Ry Harris-Foulkes estimate = -1323.07610366 Ry estimated scf accuracy < 699.96052215 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 8.4 total cpu time spent up to now is 248.8 secs total energy = -1165.89439691 Ry Harris-Foulkes estimate = -1177.98013991 Ry estimated scf accuracy < 53.35826229 Ry iteration # 4 ecut= 47.00 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 287.2 secs total energy = -1169.11971070 Ry Harris-Foulkes estimate = -1175.58389391 Ry estimated scf accuracy < 73.90505229 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.0 total cpu time spent up to now is 323.2 secs total energy = -1163.84920452 Ry Harris-Foulkes estimate = -1169.43097869 Ry estimated scf accuracy < 56.16785036 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.0 total cpu time spent up to now is 360.2 secs total energy = -1166.98448078 Ry Harris-Foulkes estimate = -1167.87734869 Ry estimated scf accuracy < 51.94937569 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.0 total cpu time spent up to now is 396.5 secs total energy = -1164.90573887 Ry Harris-Foulkes estimate = -1167.06149777 Ry estimated scf accuracy < 46.25655175 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.0 total cpu time spent up to now is 432.5 secs total energy = -1164.48233863 Ry Harris-Foulkes estimate = -1166.17368911 Ry estimated scf accuracy < 40.22350903 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.0 total cpu time spent up to now is 468.5 secs total energy = -1163.59488277 Ry Harris-Foulkes estimate = -1164.79472630 Ry estimated scf accuracy < 37.30569294 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.0 total cpu time spent up to now is 504.5 secs total energy = -1159.84080858 Ry Harris-Foulkes estimate = -1163.88154032 Ry estimated scf accuracy < 26.07313928 Ry iteration # 11 ecut= 47.00 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 543.3 secs total energy = -1162.00120871 Ry Harris-Foulkes estimate = -1171.06601311 Ry estimated scf accuracy < 157.94905792 Ry iteration # 12 ecut= 47.00 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 581.8 secs total energy = -1155.45980952 Ry Harris-Foulkes estimate = -1173.54503858 Ry estimated scf accuracy < 192.15946515 Ry iteration # 13 ecut= 47.00 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 620.7 secs total energy = -1163.41371539 Ry Harris-Foulkes estimate = -1163.53288470 Ry estimated scf accuracy < 14.79531527 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.41E-03, avg # of iterations = 1.0 total cpu time spent up to now is 656.9 secs total energy = -1163.47747834 Ry Harris-Foulkes estimate = -1163.47011945 Ry estimated scf accuracy < 12.08258851 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.87E-03, avg # of iterations = 1.0 total cpu time spent up to now is 693.6 secs total energy = -1163.37359821 Ry Harris-Foulkes estimate = -1163.51969829 Ry estimated scf accuracy < 11.01738639 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.26E-03, avg # of iterations = 1.0 total cpu time spent up to now is 729.6 secs total energy = -1163.00501202 Ry Harris-Foulkes estimate = -1163.40400148 Ry estimated scf accuracy < 8.78937872 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.99E-03, avg # of iterations = 1.0 total cpu time spent up to now is 765.6 secs total energy = -1162.43847209 Ry Harris-Foulkes estimate = -1163.67982411 Ry estimated scf accuracy < 19.74216085 Ry iteration # 18 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.99E-03, avg # of iterations = 1.0 total cpu time spent up to now is 801.5 secs total energy = -1162.11507561 Ry Harris-Foulkes estimate = -1163.04876304 Ry estimated scf accuracy < 10.39321912 Ry iteration # 19 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.99E-03, avg # of iterations = 1.0 total cpu time spent up to now is 837.5 secs total energy = -1161.39689969 Ry Harris-Foulkes estimate = -1167.32744867 Ry estimated scf accuracy < 54.32502234 Ry iteration # 20 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.99E-03, avg # of iterations = 1.0 total cpu time spent up to now is 873.5 secs total energy = -1159.66494160 Ry Harris-Foulkes estimate = -1164.91456471 Ry estimated scf accuracy < 44.90414123 Ry iteration # 21 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.99E-03, avg # of iterations = 4.0 total cpu time spent up to now is 919.5 secs total energy = -1154.23166097 Ry Harris-Foulkes estimate = -1177.80582518 Ry estimated scf accuracy < 194.10878190 Ry iteration # 22 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.99E-03, avg # of iterations = 3.4 total cpu time spent up to now is 981.0 secs total energy = -1156.42430817 Ry Harris-Foulkes estimate = -1175.28444127 Ry estimated scf accuracy < 189.02918835 Ry iteration # 23 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.99E-03, avg # of iterations = 3.5 total cpu time spent up to now is 1034.4 secs total energy = -1160.88937226 Ry Harris-Foulkes estimate = -1164.82258309 Ry estimated scf accuracy < 59.97540151 Ry iteration # 24 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.99E-03, avg # of iterations = 1.0 total cpu time spent up to now is 1070.7 secs total energy = -1161.73662552 Ry Harris-Foulkes estimate = -1164.32561271 Ry estimated scf accuracy < 24.81537269 Ry iteration # 25 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.99E-03, avg # of iterations = 1.0 total cpu time spent up to now is 1106.8 secs total energy = -1162.45513429 Ry Harris-Foulkes estimate = -1163.71526607 Ry estimated scf accuracy < 31.21029546 Ry iteration # 26 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.99E-03, avg # of iterations = 1.0 total cpu time spent up to now is 1142.8 secs total energy = -1162.37362670 Ry Harris-Foulkes estimate = -1162.80236585 Ry estimated scf accuracy < 18.76293547 Ry iteration # 27 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.99E-03, avg # of iterations = 1.0 total cpu time spent up to now is 1179.0 secs total energy = -1161.25467585 Ry Harris-Foulkes estimate = -1164.96563896 Ry estimated scf accuracy < 31.61533979 Ry iteration # 28 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.99E-03, avg # of iterations = 1.0 total cpu time spent up to now is 1215.2 secs total energy = -1160.91302630 Ry Harris-Foulkes estimate = -1165.48230737 Ry estimated scf accuracy < 52.62294426 Ry iteration # 29 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.99E-03, avg # of iterations = 1.2 total cpu time spent up to now is 1251.7 secs total energy = -1162.16481875 Ry Harris-Foulkes estimate = -1162.89845159 Ry estimated scf accuracy < 24.73984843 Ry iteration # 30 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.99E-03, avg # of iterations = 1.0 total cpu time spent up to now is 1288.4 secs total energy = -1160.92521209 Ry Harris-Foulkes estimate = -1163.05133224 Ry estimated scf accuracy < 23.40057229 Ry iteration # 31 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.99E-03, avg # of iterations = 4.0 total cpu time spent up to now is 1331.0 secs total energy = -1157.30284712 Ry Harris-Foulkes estimate = -1171.31669338 Ry estimated scf accuracy < 170.05792958 Ry iteration # 32 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.99E-03, avg # of iterations = 3.0 total cpu time spent up to now is 1375.7 secs total energy = -1158.19982323 Ry Harris-Foulkes estimate = -1167.74604473 Ry estimated scf accuracy < 165.03125092 Ry iteration # 33 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.99E-03, avg # of iterations = 2.0 total cpu time spent up to now is 1415.7 secs total energy = -1160.88939675 Ry Harris-Foulkes estimate = -1164.62384584 Ry estimated scf accuracy < 46.06647006 Ry iteration # 34 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.99E-03, avg # of iterations = 2.0 total cpu time spent up to now is 1453.7 secs total energy = -1161.63955879 Ry Harris-Foulkes estimate = -1164.10040484 Ry estimated scf accuracy < 35.88881396 Ry iteration # 35 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.99E-03, avg # of iterations = 1.0 total cpu time spent up to now is 1489.7 secs total energy = -1161.38373889 Ry Harris-Foulkes estimate = -1162.56500218 Ry estimated scf accuracy < 9.87577339 Ry iteration # 36 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.99E-03, avg # of iterations = 2.0 total cpu time spent up to now is 1527.7 secs total energy = -1162.34707694 Ry Harris-Foulkes estimate = -1169.04156993 Ry estimated scf accuracy < 51.71318136 Ry iteration # 37 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.99E-03, avg # of iterations = 2.0 total cpu time spent up to now is 1566.7 secs total energy = -1162.49872480 Ry Harris-Foulkes estimate = -1162.82856281 Ry estimated scf accuracy < 19.86648256 Ry iteration # 38 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.99E-03, avg # of iterations = 1.0 total cpu time spent up to now is 1602.8 secs total energy = -1162.17760057 Ry Harris-Foulkes estimate = -1163.12324878 Ry estimated scf accuracy < 17.13995678 Ry iteration # 39 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.99E-03, avg # of iterations = 1.0 total cpu time spent up to now is 1639.1 secs total energy = -1162.40064137 Ry Harris-Foulkes estimate = -1164.12281021 Ry estimated scf accuracy < 32.97804510 Ry iteration # 40 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.99E-03, avg # of iterations = 2.0 total cpu time spent up to now is 1677.2 secs total energy = -1160.66657594 Ry Harris-Foulkes estimate = -1166.19942273 Ry estimated scf accuracy < 37.80205391 Ry iteration # 41 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.99E-03, avg # of iterations = 2.2 total cpu time spent up to now is 1715.5 secs total energy = -1157.88855770 Ry Harris-Foulkes estimate = -1170.74888706 Ry estimated scf accuracy < 187.23333163 Ry iteration # 42 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.99E-03, avg # of iterations = 2.0 total cpu time spent up to now is 1756.2 secs total energy = -1158.65507626 Ry Harris-Foulkes estimate = -1168.74049410 Ry estimated scf accuracy < 162.88148195 Ry iteration # 43 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.99E-03, avg # of iterations = 2.0 total cpu time spent up to now is 1795.7 secs total energy = -1161.39183024 Ry Harris-Foulkes estimate = -1164.28234833 Ry estimated scf accuracy < 30.11626859 Ry iteration # 44 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.99E-03, avg # of iterations = 1.0 total cpu time spent up to now is 1831.7 secs total energy = -1159.68981989 Ry Harris-Foulkes estimate = -1163.23550959 Ry estimated scf accuracy < 16.58256583 Ry iteration # 45 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.99E-03, avg # of iterations = 4.6 total cpu time spent up to now is 1878.6 secs total energy = -1162.22284359 Ry Harris-Foulkes estimate = -1176.45148138 Ry estimated scf accuracy < 90.25619662 Ry iteration # 46 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.99E-03, avg # of iterations = 7.3 total cpu time spent up to now is 1931.3 secs total energy = -1160.55070506 Ry Harris-Foulkes estimate = -1166.35495960 Ry estimated scf accuracy < 47.90092813 Ry iteration # 47 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.99E-03, avg # of iterations = 3.0 total cpu time spent up to now is 1973.9 secs total energy = -1161.73091135 Ry Harris-Foulkes estimate = -1167.64448106 Ry estimated scf accuracy < 46.58844982 Ry iteration # 48 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.99E-03, avg # of iterations = 2.0 total cpu time spent up to now is 2011.7 secs total energy = -1159.47976200 Ry Harris-Foulkes estimate = -1164.20626183 Ry estimated scf accuracy < 31.57928880 Ry iteration # 49 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.99E-03, avg # of iterations = 4.2 total cpu time spent up to now is 2057.3 secs total energy = -1162.19378842 Ry Harris-Foulkes estimate = -1170.87797512 Ry estimated scf accuracy < 47.50957224 Ry iteration # 50 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.99E-03, avg # of iterations = 4.4 total cpu time spent up to now is 2101.7 secs total energy = -1161.18061808 Ry Harris-Foulkes estimate = -1163.87310062 Ry estimated scf accuracy < 50.42925723 Ry iteration # 51 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.99E-03, avg # of iterations = 2.8 total cpu time spent up to now is 2141.4 secs total energy = -1158.16439070 Ry Harris-Foulkes estimate = -1169.71705894 Ry estimated scf accuracy < 175.09746852 Ry iteration # 52 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.99E-03, avg # of iterations = 2.0 total cpu time spent up to now is 2183.7 secs total energy = -1158.39076726 Ry Harris-Foulkes estimate = -1169.14840867 Ry estimated scf accuracy < 163.95996691 Ry iteration # 53 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.99E-03, avg # of iterations = 2.0 total cpu time spent up to now is 2224.9 secs total energy = -1160.63888059 Ry Harris-Foulkes estimate = -1165.11835138 Ry estimated scf accuracy < 37.21761315 Ry iteration # 54 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.99E-03, avg # of iterations = 2.0 total cpu time spent up to now is 2263.1 secs total energy = -1160.62289001 Ry Harris-Foulkes estimate = -1165.88953058 Ry estimated scf accuracy < 48.18866579 Ry iteration # 55 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.99E-03, avg # of iterations = 2.0 total cpu time spent up to now is 2301.1 secs total energy = -1161.80768020 Ry Harris-Foulkes estimate = -1163.13508226 Ry estimated scf accuracy < 26.78879760 Ry iteration # 56 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.99E-03, avg # of iterations = 1.0 total cpu time spent up to now is 2337.2 secs total energy = -1161.49126517 Ry Harris-Foulkes estimate = -1163.61877005 Ry estimated scf accuracy < 32.01904395 Ry iteration # 57 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.99E-03, avg # of iterations = 1.0 total cpu time spent up to now is 2373.2 secs total energy = -1161.79282784 Ry Harris-Foulkes estimate = -1162.86779983 Ry estimated scf accuracy < 21.41194093 Ry iteration # 58 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.99E-03, avg # of iterations = 2.1 total cpu time spent up to now is 2411.0 secs total energy = -1160.55667254 Ry Harris-Foulkes estimate = -1164.63434172 Ry estimated scf accuracy < 37.66224738 Ry iteration # 59 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.99E-03, avg # of iterations = 1.1 total cpu time spent up to now is 2447.4 secs total energy = -1160.90645595 Ry Harris-Foulkes estimate = -1163.79385485 Ry estimated scf accuracy < 38.37230454 Ry iteration # 60 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.99E-03, avg # of iterations = 3.4 total cpu time spent up to now is 2489.4 secs total energy = -1161.18120081 Ry Harris-Foulkes estimate = -1169.54371284 Ry estimated scf accuracy < 75.34705032 Ry iteration # 61 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.99E-03, avg # of iterations = 1.8 total cpu time spent up to now is 2526.8 secs total energy = -1158.74587750 Ry Harris-Foulkes estimate = -1169.27524015 Ry estimated scf accuracy < 165.45946537 Ry iteration # 62 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.99E-03, avg # of iterations = 2.0 total cpu time spent up to now is 2567.4 secs total energy = -1159.09467905 Ry Harris-Foulkes estimate = -1170.73364002 Ry estimated scf accuracy < 175.19661930 Ry iteration # 63 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.99E-03, avg # of iterations = 2.0 total cpu time spent up to now is 2607.9 secs total energy = -1161.04158648 Ry Harris-Foulkes estimate = -1164.03354926 Ry estimated scf accuracy < 25.44748618 Ry iteration # 64 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.99E-03, avg # of iterations = 1.0 total cpu time spent up to now is 2643.8 secs total energy = -1161.06134369 Ry Harris-Foulkes estimate = -1164.29359724 Ry estimated scf accuracy < 32.03205430 Ry iteration # 65 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.99E-03, avg # of iterations = 1.5 total cpu time spent up to now is 2680.8 secs total energy = -1161.48383145 Ry Harris-Foulkes estimate = -1166.03218301 Ry estimated scf accuracy < 50.87637004 Ry iteration # 66 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.99E-03, avg # of iterations = 1.0 total cpu time spent up to now is 2717.3 secs total energy = -1160.05023807 Ry Harris-Foulkes estimate = -1163.14402438 Ry estimated scf accuracy < 22.99858485 Ry iteration # 67 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.99E-03, avg # of iterations = 4.6 total cpu time spent up to now is 2762.9 secs total energy = -1162.40499373 Ry Harris-Foulkes estimate = -1171.46008561 Ry estimated scf accuracy < 59.25301320 Ry iteration # 68 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.99E-03, avg # of iterations = 4.2 total cpu time spent up to now is 2807.7 secs total energy = -1159.39356268 Ry Harris-Foulkes estimate = -1164.66010655 Ry estimated scf accuracy < 50.21869346 Ry iteration # 69 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.99E-03, avg # of iterations = 2.5 total cpu time spent up to now is 2846.7 secs total energy = -1161.72895237 Ry Harris-Foulkes estimate = -1168.34069599 Ry estimated scf accuracy < 50.99247683 Ry iteration # 70 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.99E-03, avg # of iterations = 2.0 total cpu time spent up to now is 2884.5 secs total energy = -1161.38315220 Ry Harris-Foulkes estimate = -1164.45787637 Ry estimated scf accuracy < 55.64229742 Ry iteration # 71 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.99E-03, avg # of iterations = 1.9 total cpu time spent up to now is 2922.1 secs total energy = -1158.85064258 Ry Harris-Foulkes estimate = -1166.82684672 Ry estimated scf accuracy < 164.22687209 Ry iteration # 72 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.99E-03, avg # of iterations = 1.9 total cpu time spent up to now is 2960.0 secs total energy = -1159.03245510 Ry Harris-Foulkes estimate = -1167.18578306 Ry estimated scf accuracy < 157.08207258 Ry iteration # 73 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.99E-03, avg # of iterations = 2.0 total cpu time spent up to now is 2999.2 secs total energy = -1160.69025085 Ry Harris-Foulkes estimate = -1164.29497479 Ry estimated scf accuracy < 36.77733924 Ry iteration # 74 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.99E-03, avg # of iterations = 1.0 total cpu time spent up to now is 3035.4 secs total energy = -1160.51452198 Ry Harris-Foulkes estimate = -1164.49933122 Ry estimated scf accuracy < 42.89619670 Ry iteration # 75 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.99E-03, avg # of iterations = 2.0 total cpu time spent up to now is 3074.2 secs total energy = -1161.26279347 Ry Harris-Foulkes estimate = -1166.62890997 Ry estimated scf accuracy < 51.23886211 Ry iteration # 76 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.99E-03, avg # of iterations = 1.7 total cpu time spent up to now is 3111.6 secs total energy = -1159.66955478 Ry Harris-Foulkes estimate = -1165.62549930 Ry estimated scf accuracy < 54.51935056 Ry iteration # 77 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.99E-03, avg # of iterations = 1.2 total cpu time spent up to now is 3148.2 secs total energy = -1162.06095986 Ry Harris-Foulkes estimate = -1162.46045907 Ry estimated scf accuracy < 4.89935449 Ry iteration # 78 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.78E-03, avg # of iterations = 1.1 total cpu time spent up to now is 3184.5 secs total energy = -1161.12572092 Ry Harris-Foulkes estimate = -1164.37642171 Ry estimated scf accuracy < 51.43640649 Ry iteration # 79 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.78E-03, avg # of iterations = 1.0 total cpu time spent up to now is 3220.7 secs total energy = -1162.46172814 Ry Harris-Foulkes estimate = -1162.45585678 Ry estimated scf accuracy < 6.18792764 Ry iteration # 80 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.78E-03, avg # of iterations = 1.0 total cpu time spent up to now is 3256.9 secs total energy = -1162.04071254 Ry Harris-Foulkes estimate = -1163.27232511 Ry estimated scf accuracy < 26.68133308 Ry iteration # 81 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.78E-03, avg # of iterations = 1.0 total cpu time spent up to now is 3293.3 secs total energy = -1161.72034648 Ry Harris-Foulkes estimate = -1162.66399742 Ry estimated scf accuracy < 11.75018721 Ry iteration # 82 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.78E-03, avg # of iterations = 1.0 total cpu time spent up to now is 3329.5 secs total energy = -1160.68552288 Ry Harris-Foulkes estimate = -1163.05060025 Ry estimated scf accuracy < 56.13250051 Ry iteration # 83 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.78E-03, avg # of iterations = 2.0 total cpu time spent up to now is 3368.1 secs total energy = -1161.30435852 Ry Harris-Foulkes estimate = -1163.44354815 Ry estimated scf accuracy < 33.30091744 Ry iteration # 84 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.78E-03, avg # of iterations = 1.0 total cpu time spent up to now is 3404.4 secs total energy = -1161.44199085 Ry Harris-Foulkes estimate = -1163.35031959 Ry estimated scf accuracy < 16.57148691 Ry iteration # 85 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.78E-03, avg # of iterations = 1.0 total cpu time spent up to now is 3440.6 secs total energy = -1162.16792628 Ry Harris-Foulkes estimate = -1162.45255005 Ry estimated scf accuracy < 8.62304674 Ry iteration # 86 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.78E-03, avg # of iterations = 1.0 total cpu time spent up to now is 3476.8 secs total energy = -1161.42002404 Ry Harris-Foulkes estimate = -1163.01308776 Ry estimated scf accuracy < 21.96231308 Ry iteration # 87 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.78E-03, avg # of iterations = 1.0 total cpu time spent up to now is 3513.0 secs total energy = -1161.94686166 Ry Harris-Foulkes estimate = -1162.83512045 Ry estimated scf accuracy < 23.23068395 Ry iteration # 88 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.78E-03, avg # of iterations = 1.0 total cpu time spent up to now is 3549.2 secs total energy = -1161.43850548 Ry Harris-Foulkes estimate = -1163.13113428 Ry estimated scf accuracy < 37.46498738 Ry iteration # 89 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.78E-03, avg # of iterations = 1.4 total cpu time spent up to now is 3586.0 secs total energy = -1161.43521452 Ry Harris-Foulkes estimate = -1166.29297535 Ry estimated scf accuracy < 49.72532152 Ry iteration # 90 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.78E-03, avg # of iterations = 1.1 total cpu time spent up to now is 3622.3 secs total energy = -1162.00541808 Ry Harris-Foulkes estimate = -1162.75376895 Ry estimated scf accuracy < 20.69532864 Ry iteration # 91 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.78E-03, avg # of iterations = 1.0 total cpu time spent up to now is 3659.9 secs total energy = -1158.86113028 Ry Harris-Foulkes estimate = -1166.94027824 Ry estimated scf accuracy < 155.21313235 Ry iteration # 92 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.78E-03, avg # of iterations = 2.0 total cpu time spent up to now is 3699.7 secs total energy = -1159.27406793 Ry Harris-Foulkes estimate = -1165.35836326 Ry estimated scf accuracy < 148.98529421 Ry iteration # 93 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.78E-03, avg # of iterations = 2.0 total cpu time spent up to now is 3738.6 secs total energy = -1161.34783059 Ry Harris-Foulkes estimate = -1163.55561286 Ry estimated scf accuracy < 35.55529310 Ry iteration # 94 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.78E-03, avg # of iterations = 1.0 total cpu time spent up to now is 3774.9 secs total energy = -1160.62016471 Ry Harris-Foulkes estimate = -1163.34451323 Ry estimated scf accuracy < 16.59059021 Ry iteration # 95 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.78E-03, avg # of iterations = 6.3 total cpu time spent up to now is 3828.5 secs total energy = -1162.57439573 Ry Harris-Foulkes estimate = -1170.48506169 Ry estimated scf accuracy < 46.46483999 Ry iteration # 96 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.78E-03, avg # of iterations = 7.3 total cpu time spent up to now is 3883.3 secs total energy = -1161.63758203 Ry Harris-Foulkes estimate = -1164.45072959 Ry estimated scf accuracy < 52.75356633 Ry iteration # 97 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.78E-03, avg # of iterations = 2.0 total cpu time spent up to now is 3921.4 secs total energy = -1160.87281714 Ry Harris-Foulkes estimate = -1167.58646458 Ry estimated scf accuracy < 46.31637167 Ry iteration # 98 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.78E-03, avg # of iterations = 2.7 total cpu time spent up to now is 3963.0 secs total energy = -1161.80922254 Ry Harris-Foulkes estimate = -1164.31239406 Ry estimated scf accuracy < 35.23824547 Ry iteration # 99 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.78E-03, avg # of iterations = 1.0 total cpu time spent up to now is 3999.4 secs total energy = -1162.46733104 Ry Harris-Foulkes estimate = -1163.01696659 Ry estimated scf accuracy < 40.80648365 Ry iteration #100 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.78E-03, avg # of iterations = 2.2 total cpu time spent up to now is 4039.8 secs total energy = -1161.21530784 Ry Harris-Foulkes estimate = -1168.55831854 Ry estimated scf accuracy < 52.17154990 Ry End of self-consistent calculation convergence NOT achieved after 100 iterations: stopping Writing output data file CuCl3O2.save init_run : 23.74s CPU 17.33s WALL ( 1 calls) electrons : 5588.29s CPU 4019.33s WALL ( 1 calls) Called by init_run: wfcinit : 19.95s CPU 14.44s WALL ( 1 calls) potinit : 0.60s CPU 0.55s WALL ( 1 calls) Called by electrons: c_bands : 3999.02s CPU 3173.04s WALL ( 100 calls) sum_band : 1454.65s CPU 763.22s WALL ( 100 calls) v_of_rho : 4.37s CPU 2.25s WALL ( 101 calls) v_h : 0.39s CPU 0.20s WALL ( 101 calls) v_xc : 3.98s CPU 2.05s WALL ( 101 calls) newd : 121.84s CPU 74.56s WALL ( 101 calls) mix_rho : 4.18s CPU 2.19s WALL ( 100 calls) Called by c_bands: init_us_2 : 29.11s CPU 15.27s WALL ( 3819 calls) cegterg : 3598.79s CPU 2965.87s WALL ( 1900 calls) Called by sum_band: sum_band:bec : 138.27s CPU 70.13s WALL ( 1900 calls) addusdens : 79.22s CPU 53.03s WALL ( 100 calls) Called by *egterg: h_psi : 2452.10s CPU 1859.75s WALL ( 5796 calls) s_psi : 322.98s CPU 322.39s WALL ( 5796 calls) g_psi : 4.80s CPU 4.96s WALL ( 3877 calls) cdiaghg : 312.69s CPU 317.03s WALL ( 5777 calls) cegterg:over : 144.96s CPU 144.63s WALL ( 3877 calls) cegterg:upda : 113.41s CPU 113.52s WALL ( 3877 calls) cegterg:last : 67.61s CPU 67.42s WALL ( 1938 calls) cdiaghg:chol : 19.56s CPU 20.43s WALL ( 5777 calls) cdiaghg:inve : 16.20s CPU 16.27s WALL ( 5777 calls) cdiaghg:para : 28.57s CPU 29.25s WALL ( 11554 calls) Called by h_psi: h_psi:vloc : 1882.73s CPU 1295.19s WALL ( 5796 calls) h_psi:vnl : 550.79s CPU 550.99s WALL ( 5796 calls) add_vuspsi : 280.42s CPU 280.40s WALL ( 5796 calls) General routines calbec : 620.31s CPU 448.87s WALL ( 7696 calls) fft : 10.98s CPU 5.70s WALL ( 3123 calls) ffts : 1.66s CPU 0.87s WALL ( 804 calls) fftw : 2518.13s CPU 1588.30s WALL ( 4283992 calls) interpolate : 4.12s CPU 2.14s WALL ( 804 calls) davcio : 0.06s CPU 10.39s WALL ( 37 calls) Parallel routines fft_scatter : 723.06s CPU 532.29s WALL ( 4287919 calls) PWSCF : 1h33m CPU 1h 7m WALL This run was terminated on: 1:36:36 4Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=