Program PWSCF v.5.3.0 (svn rev. 11974) starts on 14Sep2016 at 22:55:11 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 1 processors 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 H.pbe-rrkjus.UPF: wavefunction(s) 1S renormalized file O.pbe-rrkjus.UPF: wavefunction(s) 2S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 9549 3809 949 701475 177509 22119 bravais-lattice index = 1 lattice parameter (alat) = 20.0000 a.u. unit-cell volume = 8000.0000 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 30.0000 Ry charge density cutoff = 300.0000 Ry convergence threshold = 5.0E-09 mixing beta = 0.4000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PW PBE PBE ( 1 4 3 4 0 0) nstep = 50 celldm(1)= 20.000000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.000000 0.000000 ) b(2) = ( 0.000000 1.000000 0.000000 ) b(3) = ( 0.000000 0.000000 1.000000 ) PseudoPot. # 1 for H read from file: /home/MS70/QE530/espresso-5.3.0/pseudo/H.pbe-rrkjus.UPF MD5 check sum: 7cc9d459525c9a0585f487a71c3c9563 Pseudo is Ultrasoft, Zval = 1.0 Generated by new atomic code, or converted to UPF format Using radial grid of 1061 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for O read from file: /home/MS70/QE530/espresso-5.3.0/pseudo/O.pbe-rrkjus.UPF MD5 check sum: 390ba29e75625707450f3bd3f0eb6be9 Pseudo is Ultrasoft, Zval = 6.0 Generated by new atomic code, or converted to UPF format Using radial grid of 1269 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential H 1.00 1.00000 H ( 1.00) O 6.00 16.00000 O ( 1.00) No symmetry found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) point group C_1 (1) there are 1 classes the character table: E A 1.00 the symmetry operations in each class and the name of the first element: E 1 identity Cartesian axes site n. atom positions (alat units) 1 O tau( 1) = ( 0.5895000 0.6025000 0.5750000 ) 2 H tau( 2) = ( 0.6725000 0.5610000 0.5750000 ) 3 H tau( 3) = ( 0.5280000 0.5330000 0.5750000 ) Crystallographic axes site n. atom positions (cryst. coord.) 1 O tau( 1) = ( 0.5895000 0.6025000 0.5750000 ) 2 H tau( 2) = ( 0.6725000 0.5610000 0.5750000 ) 3 H tau( 3) = ( 0.5280000 0.5330000 0.5750000 ) number of k points= 1 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000 Dense grid: 701475 G-vectors FFT dimensions: ( 120, 120, 120) Smooth grid: 177509 G-vectors FFT dimensions: ( 72, 72, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.35 Mb ( 22119, 4) NL pseudopotentials 4.05 Mb ( 22119, 12) Each V/rho on FFT grid 26.37 Mb ( 1728000) Each G-vector array 5.35 Mb ( 701475) G-vector shells 0.02 Mb ( 2535) Largest temporary arrays est. size (Mb) dimensions Each subspace H/S matrix 0.00 Mb ( 4, 4) Each matrix 0.00 Mb ( 12, 4) Arrays for rho mixing 210.94 Mb ( 1728000, 8) Initial potential from superposition of free atoms Check: negative starting charge= -0.000775 starting charge 7.80759, renormalised to 8.00000 negative rho (up, down): 7.936E-04 0.000E+00 Starting wfc are 6 randomized atomic wfcs total cpu time spent up to now is 3.2 secs per-process dynamical memory: 288.8 Mb Self-consistent Calculation iteration # 1 ecut= 30.00 Ry beta=0.40 CG style diagonalization ethr = 1.00E-02, avg # of iterations = 3.0 negative rho (up, down): 4.642E-04 0.000E+00 total cpu time spent up to now is 6.1 secs total energy = -34.21996397 Ry Harris-Foulkes estimate = -34.58548901 Ry estimated scf accuracy < 0.67771187 Ry iteration # 2 ecut= 30.00 Ry beta=0.40 CG style diagonalization ethr = 8.47E-03, avg # of iterations = 3.8 negative rho (up, down): 2.934E-04 0.000E+00 total cpu time spent up to now is 9.1 secs total energy = -34.27775766 Ry Harris-Foulkes estimate = -34.31757621 Ry estimated scf accuracy < 0.09820248 Ry iteration # 3 ecut= 30.00 Ry beta=0.40 CG style diagonalization ethr = 1.23E-03, avg # of iterations = 3.0 negative rho (up, down): 1.261E-03 0.000E+00 total cpu time spent up to now is 12.2 secs total energy = -34.26503142 Ry Harris-Foulkes estimate = -34.28126420 Ry estimated scf accuracy < 0.02866970 Ry iteration # 4 ecut= 30.00 Ry beta=0.40 CG style diagonalization ethr = 3.58E-04, avg # of iterations = 3.2 negative rho (up, down): 5.456E-04 0.000E+00 total cpu time spent up to now is 15.3 secs total energy = -34.26787227 Ry Harris-Foulkes estimate = -34.26841165 Ry estimated scf accuracy < 0.00096344 Ry iteration # 5 ecut= 30.00 Ry beta=0.40 CG style diagonalization ethr = 1.20E-05, avg # of iterations = 4.2 negative rho (up, down): 7.678E-04 0.000E+00 total cpu time spent up to now is 18.2 secs total energy = -34.26827722 Ry Harris-Foulkes estimate = -34.26825554 Ry estimated scf accuracy < 0.00026126 Ry iteration # 6 ecut= 30.00 Ry beta=0.40 CG style diagonalization ethr = 3.27E-06, avg # of iterations = 4.0 negative rho (up, down): 4.554E-04 0.000E+00 total cpu time spent up to now is 21.0 secs total energy = -34.26831043 Ry Harris-Foulkes estimate = -34.26831929 Ry estimated scf accuracy < 0.00003029 Ry iteration # 7 ecut= 30.00 Ry beta=0.40 CG style diagonalization ethr = 3.79E-07, avg # of iterations = 3.8 negative rho (up, down): 3.099E-04 0.000E+00 total cpu time spent up to now is 24.0 secs total energy = -34.26831197 Ry Harris-Foulkes estimate = -34.26831444 Ry estimated scf accuracy < 0.00000803 Ry iteration # 8 ecut= 30.00 Ry beta=0.40 CG style diagonalization ethr = 1.00E-07, avg # of iterations = 3.8 negative rho (up, down): 2.377E-04 0.000E+00 total cpu time spent up to now is 26.9 secs total energy = -34.26831357 Ry Harris-Foulkes estimate = -34.26831362 Ry estimated scf accuracy < 0.00000048 Ry iteration # 9 ecut= 30.00 Ry beta=0.40 CG style diagonalization ethr = 6.02E-09, avg # of iterations = 3.5 negative rho (up, down): 2.275E-04 0.000E+00 total cpu time spent up to now is 29.8 secs total energy = -34.26831374 Ry Harris-Foulkes estimate = -34.26831361 Ry estimated scf accuracy < 0.00000017 Ry iteration # 10 ecut= 30.00 Ry beta=0.40 CG style diagonalization ethr = 2.08E-09, avg # of iterations = 3.0 negative rho (up, down): 2.213E-04 0.000E+00 total cpu time spent up to now is 32.6 secs total energy = -34.26831373 Ry Harris-Foulkes estimate = -34.26831375 Ry estimated scf accuracy < 0.00000008 Ry iteration # 11 ecut= 30.00 Ry beta=0.40 CG style diagonalization ethr = 1.04E-09, avg # of iterations = 4.0 negative rho (up, down): 2.139E-04 0.000E+00 total cpu time spent up to now is 35.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 22119 PWs) bands (ev): -25.0827 -12.9574 -9.1086 -7.0993 occupation numbers 1.0000 1.0000 1.0000 1.0000 highest occupied level (ev): -7.0993 ! total energy = -34.26831377 Ry Harris-Foulkes estimate = -34.26831374 Ry estimated scf accuracy < 2.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -63.77869883 Ry hartree contribution = 33.33868882 Ry xc contribution = -8.38566151 Ry ewald contribution = 4.55735774 Ry charge density inside the Wigner-Seitz cell: 8.00000000 reference position (x0): 11.84375000 11.77250000 11.50000000 bohr Dipole moments (with respect to x0): Elect 0.1388 -0.7166 0.0000 au (Ha), 0.3529 -1.8214 0.0000 Debye Ionic 0.0000 -0.0000 0.0000 au (Ha), 0.0000 -0.0000 0.0000 Debye Total 0.1388 -0.7166 0.0000 au (Ha), 0.3529 -1.8214 0.0000 Debye Electrons quadrupole moment -20.39984367 a.u. (Ha) Ions quadrupole moment 6.25033750 a.u. (Ha) Total quadrupole moment -14.14950617 a.u. (Ha) ********* MAKOV-PAYNE CORRECTION ********* Makov-Payne correction with Madelung constant = 2.8373 Makov-Payne correction 0.00000000 Ry = 0.000 eV (1st order, 1/a0) 0.00027897 Ry = 0.004 eV (2nd order, 1/a0^3) 0.00027897 Ry = 0.004 eV (total) ! Total+Makov-Payne energy = -34.26803479 Ry convergence has been achieved in 11 iterations Forces acting on atoms (Ry/au): atom 1 type 2 force = 0.00280192 -0.01470256 0.00000001 atom 2 type 1 force = -0.01387329 0.00491484 -0.00000000 atom 3 type 1 force = 0.01107137 0.00978772 -0.00000000 The non-local contrib. to forces atom 1 type 2 force = 0.47464687 -2.44927462 -0.00000001 atom 2 type 1 force = -0.17605716 0.07931013 -0.00000000 atom 3 type 1 force = 0.13366579 0.13929737 -0.00000000 The ionic contribution to forces atom 1 type 2 force = -0.80474894 4.15284562 -0.00000000 atom 2 type 1 force = 3.32883149 -1.50955609 0.00000000 atom 3 type 1 force = -2.52408255 -2.64328953 -0.00000000 The local contribution to forces atom 1 type 2 force = 0.33293783 -1.71827577 -0.00000010 atom 2 type 1 force = -3.16662812 1.43520575 -0.00000001 atom 3 type 1 force = 2.40151733 2.51382654 -0.00000001 The core correction contribution to forces atom 1 type 2 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 atom 3 type 1 force = 0.00000000 0.00000000 0.00000000 The Hubbard contrib. to forces atom 1 type 2 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 atom 3 type 1 force = 0.00000000 0.00000000 0.00000000 The SCF correction term to forces atom 1 type 2 force = -0.00000901 0.00004512 0.00000012 atom 2 type 1 force = 0.00000533 -0.00000202 0.00000001 atom 3 type 1 force = -0.00000436 -0.00000374 0.00000001 Total force = 0.025671 Total SCF correction = 0.000047 BFGS Geometry Optimization number of scf cycles = 1 number of bfgs steps = 0 energy new = -34.2683137690 Ry new trust radius = 0.0149671654 bohr new conv_thr = 0.0000000050 Ry ATOMIC_POSITIONS (bohr) O 11.792801921 12.035297440 11.500000008 H 13.436126707 11.224914841 11.499999996 H 10.571071372 10.669787719 11.499999996 Writing output data file h2o_water.save Check: negative starting charge= -0.000775 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge= -0.000776 negative rho (up, down): 8.709E-04 0.000E+00 total cpu time spent up to now is 38.7 secs per-process dynamical memory: 288.8 Mb Self-consistent Calculation iteration # 1 ecut= 30.00 Ry beta=0.40 CG style diagonalization ethr = 1.00E-06, avg # of iterations = 4.8 negative rho (up, down): 5.670E-04 0.000E+00 total cpu time spent up to now is 41.9 secs total energy = -34.26828065 Ry Harris-Foulkes estimate = -34.26861975 Ry estimated scf accuracy < 0.00066898 Ry iteration # 2 ecut= 30.00 Ry beta=0.40 CG style diagonalization ethr = 8.36E-06, avg # of iterations = 4.0 negative rho (up, down): 4.169E-04 0.000E+00 total cpu time spent up to now is 44.7 secs total energy = -34.26841436 Ry Harris-Foulkes estimate = -34.26842979 Ry estimated scf accuracy < 0.00004192 Ry iteration # 3 ecut= 30.00 Ry beta=0.40 CG style diagonalization ethr = 5.24E-07, avg # of iterations = 3.8 negative rho (up, down): 2.736E-04 0.000E+00 total cpu time spent up to now is 47.5 secs total energy = -34.26842027 Ry Harris-Foulkes estimate = -34.26842287 Ry estimated scf accuracy < 0.00000766 Ry iteration # 4 ecut= 30.00 Ry beta=0.40 CG style diagonalization ethr = 9.57E-08, avg # of iterations = 3.8 negative rho (up, down): 2.406E-04 0.000E+00 total cpu time spent up to now is 50.3 secs total energy = -34.26842133 Ry Harris-Foulkes estimate = -34.26842139 Ry estimated scf accuracy < 0.00000037 Ry iteration # 5 ecut= 30.00 Ry beta=0.40 CG style diagonalization ethr = 4.62E-09, avg # of iterations = 3.5 negative rho (up, down): 2.239E-04 0.000E+00 total cpu time spent up to now is 53.1 secs total energy = -34.26842139 Ry Harris-Foulkes estimate = -34.26842138 Ry estimated scf accuracy < 0.00000006 Ry iteration # 6 ecut= 30.00 Ry beta=0.40 CG style diagonalization ethr = 7.45E-10, avg # of iterations = 3.8 negative rho (up, down): 2.183E-04 0.000E+00 total cpu time spent up to now is 55.9 secs total energy = -34.26842140 Ry Harris-Foulkes estimate = -34.26842140 Ry estimated scf accuracy < 0.00000001 Ry iteration # 7 ecut= 30.00 Ry beta=0.40 CG style diagonalization ethr = 1.69E-10, avg # of iterations = 3.8 negative rho (up, down): 2.154E-04 0.000E+00 total cpu time spent up to now is 58.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 22119 PWs) bands (ev): -25.2100 -13.1044 -9.0955 -7.1246 occupation numbers 1.0000 1.0000 1.0000 1.0000 highest occupied level (ev): -7.1246 ! total energy = -34.26842143 Ry Harris-Foulkes estimate = -34.26842140 Ry estimated scf accuracy < 4.4E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -64.06590549 Ry hartree contribution = 33.47604765 Ry xc contribution = -8.40865528 Ry ewald contribution = 4.73009169 Ry charge density inside the Wigner-Seitz cell: 8.00000000 reference position (x0): 11.84550120 11.76331090 11.50000001 bohr Dipole moments (with respect to x0): Elect 0.1380 -0.7119 -0.0000 au (Ha), 0.3506 -1.8095 -0.0000 Debye Ionic 0.0000 0.0000 0.0000 au (Ha), 0.0000 0.0000 0.0000 Debye Total 0.1380 -0.7119 -0.0000 au (Ha), 0.3506 -1.8095 -0.0000 Debye Electrons quadrupole moment -20.23103973 a.u. (Ha) Ions quadrupole moment 6.10044751 a.u. (Ha) Total quadrupole moment -14.13059222 a.u. (Ha) ********* MAKOV-PAYNE CORRECTION ********* Makov-Payne correction with Madelung constant = 2.8373 Makov-Payne correction 0.00000000 Ry = 0.000 eV (1st order, 1/a0) 0.00027532 Ry = 0.004 eV (2nd order, 1/a0^3) 0.00027532 Ry = 0.004 eV (total) ! Total+Makov-Payne energy = -34.26814611 Ry convergence has been achieved in 7 iterations Forces acting on atoms (Ry/au): atom 1 type 2 force = -0.00250396 0.01355946 0.00000000 atom 2 type 1 force = 0.00707845 -0.00562777 -0.00000000 atom 3 type 1 force = -0.00457449 -0.00793169 -0.00000000 The non-local contrib. to forces atom 1 type 2 force = 0.47411731 -2.44571059 -0.00000003 atom 2 type 1 force = -0.18367933 0.08153055 0.00000000 atom 3 type 1 force = 0.13993189 0.14423873 0.00000000 The ionic contribution to forces atom 1 type 2 force = -0.81958887 4.23116280 0.00000005 atom 2 type 1 force = 3.42268029 -1.53177465 -0.00000002 atom 3 type 1 force = -2.60309143 -2.69938814 -0.00000002 The local contribution to forces atom 1 type 2 force = 0.34304304 -1.77194591 -0.00000002 atom 2 type 1 force = -3.23185727 1.44462123 0.00000002 atom 3 type 1 force = 2.45864814 2.54722249 0.00000002 The core correction contribution to forces atom 1 type 2 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 atom 3 type 1 force = 0.00000000 0.00000000 0.00000000 The Hubbard contrib. to forces atom 1 type 2 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 atom 3 type 1 force = 0.00000000 0.00000000 0.00000000 The SCF correction term to forces atom 1 type 2 force = -0.00001161 0.00006089 -0.00000000 atom 2 type 1 force = -0.00000142 0.00000282 -0.00000000 atom 3 type 1 force = 0.00000073 0.00000295 -0.00000000 Total force = 0.018861 Total SCF correction = 0.000062 number of scf cycles = 2 number of bfgs steps = 1 energy old = -34.2683137690 Ry energy new = -34.2684214325 Ry CASE: energy _new < energy _old new trust radius = 0.0078496931 bohr new conv_thr = 5.4E-11 Ry ATOMIC_POSITIONS (bohr) O 11.791377959 12.043016897 11.500000009 H 13.440045890 11.221689739 11.499999996 H 10.568576150 10.665293365 11.499999996 Writing output data file h2o_water.save Check: negative starting charge= -0.000776 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge= -0.000776 negative rho (up, down): 2.756E-04 0.000E+00 total cpu time spent up to now is 61.7 secs per-process dynamical memory: 288.8 Mb Self-consistent Calculation iteration # 1 ecut= 30.00 Ry beta=0.40 CG style diagonalization ethr = 1.00E-06, avg # of iterations = 4.2 negative rho (up, down): 2.331E-04 0.000E+00 total cpu time spent up to now is 64.8 secs total energy = -34.26849722 Ry Harris-Foulkes estimate = -34.26855435 Ry estimated scf accuracy < 0.00011362 Ry iteration # 2 ecut= 30.00 Ry beta=0.40 CG style diagonalization ethr = 1.42E-06, avg # of iterations = 4.0 negative rho (up, down): 2.171E-04 0.000E+00 total cpu time spent up to now is 67.6 secs total energy = -34.26852144 Ry Harris-Foulkes estimate = -34.26852433 Ry estimated scf accuracy < 0.00000831 Ry iteration # 3 ecut= 30.00 Ry beta=0.40 CG style diagonalization ethr = 1.04E-07, avg # of iterations = 4.0 negative rho (up, down): 2.173E-04 0.000E+00 total cpu time spent up to now is 70.4 secs total energy = -34.26852292 Ry Harris-Foulkes estimate = -34.26852322 Ry estimated scf accuracy < 0.00000138 Ry iteration # 4 ecut= 30.00 Ry beta=0.40 CG style diagonalization ethr = 1.73E-08, avg # of iterations = 4.0 negative rho (up, down): 2.144E-04 0.000E+00 total cpu time spent up to now is 73.3 secs total energy = -34.26852313 Ry Harris-Foulkes estimate = -34.26852315 Ry estimated scf accuracy < 0.00000009 Ry iteration # 5 ecut= 30.00 Ry beta=0.40 CG style diagonalization ethr = 1.16E-09, avg # of iterations = 3.2 negative rho (up, down): 2.163E-04 0.000E+00 total cpu time spent up to now is 76.1 secs total energy = -34.26852314 Ry Harris-Foulkes estimate = -34.26852314 Ry estimated scf accuracy < 0.00000001 Ry iteration # 6 ecut= 30.00 Ry beta=0.40 CG style diagonalization ethr = 1.43E-10, avg # of iterations = 4.0 negative rho (up, down): 2.154E-04 0.000E+00 total cpu time spent up to now is 78.9 secs total energy = -34.26852314 Ry Harris-Foulkes estimate = -34.26852314 Ry estimated scf accuracy < 3.2E-09 Ry iteration # 7 ecut= 30.00 Ry beta=0.40 CG style diagonalization ethr = 4.05E-11, avg # of iterations = 3.8 negative rho (up, down): 2.149E-04 0.000E+00 total cpu time spent up to now is 81.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 22119 PWs) bands (ev): -25.1612 -13.0341 -9.1107 -7.1151 occupation numbers 1.0000 1.0000 1.0000 1.0000 highest occupied level (ev): -7.1151 ! total energy = -34.26852314 Ry Harris-Foulkes estimate = -34.26852314 Ry estimated scf accuracy < 4.8E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -63.94839921 Ry hartree contribution = 33.41951344 Ry xc contribution = -8.39918451 Ry ewald contribution = 4.65954714 Ry charge density inside the Wigner-Seitz cell: 8.00000000 reference position (x0): 11.84461122 11.76813556 11.50000001 bohr Dipole moments (with respect to x0): Elect 0.1385 -0.7150 -0.0000 au (Ha), 0.3521 -1.8174 -0.0000 Debye Ionic 0.0000 0.0000 0.0000 au (Ha), 0.0000 0.0000 0.0000 Debye Total 0.1385 -0.7150 -0.0000 au (Ha), 0.3521 -1.8174 -0.0000 Debye Electrons quadrupole moment -20.29921442 a.u. (Ha) Ions quadrupole moment 6.15890240 a.u. (Ha) Total quadrupole moment -14.14031202 a.u. (Ha) ********* MAKOV-PAYNE CORRECTION ********* Makov-Payne correction with Madelung constant = 2.8373 Makov-Payne correction 0.00000000 Ry = 0.000 eV (1st order, 1/a0) 0.00027772 Ry = 0.004 eV (2nd order, 1/a0^3) 0.00027772 Ry = 0.004 eV (total) ! Total+Makov-Payne energy = -34.26824541 Ry convergence has been achieved in 7 iterations Forces acting on atoms (Ry/au): atom 1 type 2 force = -0.00026481 0.00102771 0.00000000 atom 2 type 1 force = -0.00125550 -0.00082142 -0.00000000 atom 3 type 1 force = 0.00152031 -0.00020629 -0.00000000 The non-local contrib. to forces atom 1 type 2 force = 0.47487806 -2.45019422 -0.00000003 atom 2 type 1 force = -0.18035372 0.08101348 0.00000000 atom 3 type 1 force = 0.13700784 0.14246457 0.00000000 The ionic contribution to forces atom 1 type 2 force = -0.81560841 4.20834699 0.00000005 atom 2 type 1 force = 3.38175851 -1.52821158 -0.00000002 atom 3 type 1 force = -2.56615010 -2.68013541 -0.00000002 The local contribution to forces atom 1 type 2 force = 0.34051169 -1.75710824 -0.00000002 atom 2 type 1 force = -3.20261325 1.44638936 0.00000002 atom 3 type 1 force = 2.43070911 2.53747703 0.00000002 The core correction contribution to forces atom 1 type 2 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 atom 3 type 1 force = 0.00000000 0.00000000 0.00000000 The Hubbard contrib. to forces atom 1 type 2 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 atom 3 type 1 force = 0.00000000 0.00000000 0.00000000 The SCF correction term to forces atom 1 type 2 force = 0.00000056 -0.00000393 -0.00000000 atom 2 type 1 force = -0.00000034 0.00000020 -0.00000000 atom 3 type 1 force = 0.00000016 0.00000040 -0.00000000 Total force = 0.002394 Total SCF correction = 0.000004 number of scf cycles = 3 number of bfgs steps = 2 energy old = -34.2684214325 Ry energy new = -34.2685231356 Ry CASE: energy _new < energy _old new trust radius = 0.0015893081 bohr new conv_thr = 5.1E-11 Ry ATOMIC_POSITIONS (bohr) O 11.791073458 12.044259290 11.500000009 H 13.438791570 11.220757144 11.499999996 H 10.570134972 10.664983566 11.499999996 Writing output data file h2o_water.save Check: negative starting charge= -0.000776 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge= -0.000776 negative rho (up, down): 2.451E-04 0.000E+00 total cpu time spent up to now is 84.7 secs per-process dynamical memory: 288.8 Mb Self-consistent Calculation iteration # 1 ecut= 30.00 Ry beta=0.40 CG style diagonalization ethr = 1.00E-06, avg # of iterations = 2.8 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold CG style diagonalization ethr = 2.88E-09, avg # of iterations = 3.2 negative rho (up, down): 2.296E-04 0.000E+00 total cpu time spent up to now is 89.0 secs total energy = -34.26852824 Ry Harris-Foulkes estimate = -34.26852827 Ry estimated scf accuracy < 0.00000021 Ry iteration # 2 ecut= 30.00 Ry beta=0.40 CG style diagonalization ethr = 2.56E-09, avg # of iterations = 3.0 negative rho (up, down): 2.173E-04 0.000E+00 total cpu time spent up to now is 91.7 secs total energy = -34.26852825 Ry Harris-Foulkes estimate = -34.26852825 Ry estimated scf accuracy < 0.00000006 Ry iteration # 3 ecut= 30.00 Ry beta=0.40 CG style diagonalization ethr = 8.12E-10, avg # of iterations = 3.0 negative rho (up, down): 2.159E-04 0.000E+00 total cpu time spent up to now is 94.4 secs total energy = -34.26852825 Ry Harris-Foulkes estimate = -34.26852825 Ry estimated scf accuracy < 1.2E-09 Ry iteration # 4 ecut= 30.00 Ry beta=0.40 CG style diagonalization ethr = 1.49E-11, avg # of iterations = 4.0 negative rho (up, down): 2.152E-04 0.000E+00 total cpu time spent up to now is 97.3 secs total energy = -34.26852824 Ry Harris-Foulkes estimate = -34.26852825 Ry estimated scf accuracy < 1.5E-10 Ry iteration # 5 ecut= 30.00 Ry beta=0.40 CG style diagonalization ethr = 1.86E-12, avg # of iterations = 3.2 negative rho (up, down): 2.149E-04 0.000E+00 total cpu time spent up to now is 99.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 22119 PWs) bands (ev): -25.1640 -13.0270 -9.1180 -7.1158 occupation numbers 1.0000 1.0000 1.0000 1.0000 highest occupied level (ev): -7.1158 ! total energy = -34.26852824 Ry Harris-Foulkes estimate = -34.26852824 Ry estimated scf accuracy < 2.7E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -63.94887009 Ry hartree contribution = 33.41947942 Ry xc contribution = -8.39918412 Ry ewald contribution = 4.66004655 Ry charge density inside the Wigner-Seitz cell: 8.00000000 reference position (x0): 11.84442091 11.76891206 11.50000001 bohr Dipole moments (with respect to x0): Elect 0.1387 -0.7159 -0.0000 au (Ha), 0.3526 -1.8195 -0.0000 Debye Ionic 0.0000 0.0000 -0.0000 au (Ha), 0.0000 0.0000 -0.0000 Debye Total 0.1387 -0.7159 -0.0000 au (Ha), 0.3526 -1.8195 -0.0000 Debye Electrons quadrupole moment -20.29862546 a.u. (Ha) Ions quadrupole moment 6.15692667 a.u. (Ha) Total quadrupole moment -14.14169879 a.u. (Ha) ********* MAKOV-PAYNE CORRECTION ********* Makov-Payne correction with Madelung constant = 2.8373 Makov-Payne correction 0.00000000 Ry = 0.000 eV (1st order, 1/a0) 0.00027839 Ry = 0.004 eV (2nd order, 1/a0^3) 0.00027839 Ry = 0.004 eV (total) ! Total+Makov-Payne energy = -34.26824985 Ry convergence has been achieved in 5 iterations Forces acting on atoms (Ry/au): atom 1 type 2 force = -0.00001392 0.00057464 0.00000000 atom 2 type 1 force = -0.00102572 -0.00046175 -0.00000000 atom 3 type 1 force = 0.00103963 -0.00011289 -0.00000000 The non-local contrib. to forces atom 1 type 2 force = 0.47523587 -2.45220061 -0.00000003 atom 2 type 1 force = -0.18018328 0.08127639 0.00000000 atom 3 type 1 force = 0.13679063 0.14269674 0.00000000 The ionic contribution to forces atom 1 type 2 force = -0.81644747 4.21548796 0.00000005 atom 2 type 1 force = 3.37977406 -1.53198021 -0.00000002 atom 3 type 1 force = -2.56332659 -2.68350775 -0.00000003 The local contribution to forces atom 1 type 2 force = 0.34123955 -1.76269666 -0.00000002 atom 2 type 1 force = -3.20057361 1.45025579 0.00000002 atom 3 type 1 force = 2.42762000 2.54071211 0.00000002 The core correction contribution to forces atom 1 type 2 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 atom 3 type 1 force = 0.00000000 0.00000000 0.00000000 The Hubbard contrib. to forces atom 1 type 2 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 atom 3 type 1 force = 0.00000000 0.00000000 0.00000000 The SCF correction term to forces atom 1 type 2 force = 0.00000171 -0.00000225 0.00000000 atom 2 type 1 force = 0.00000069 0.00000008 0.00000000 atom 3 type 1 force = -0.00000082 -0.00000018 0.00000000 Total force = 0.001640 Total SCF correction = 0.000003 number of scf cycles = 4 number of bfgs steps = 3 energy old = -34.2685231356 Ry energy new = -34.2685282423 Ry CASE: energy _new < energy _old new trust radius = 0.0017482389 bohr new conv_thr = 5.0E-11 Ry ATOMIC_POSITIONS (bohr) O 11.790984631 12.045475956 11.500000009 H 13.437276978 11.219884017 11.499999996 H 10.571738391 10.664640027 11.499999995 Writing output data file h2o_water.save Check: negative starting charge= -0.000776 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge= -0.000776 negative rho (up, down): 2.491E-04 0.000E+00 total cpu time spent up to now is 103.2 secs per-process dynamical memory: 288.8 Mb Self-consistent Calculation iteration # 1 ecut= 30.00 Ry beta=0.40 CG style diagonalization ethr = 1.00E-06, avg # of iterations = 2.8 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold CG style diagonalization ethr = 3.45E-09, avg # of iterations = 3.2 negative rho (up, down): 2.317E-04 0.000E+00 total cpu time spent up to now is 107.3 secs total energy = -34.26853145 Ry Harris-Foulkes estimate = -34.26853153 Ry estimated scf accuracy < 0.00000030 Ry iteration # 2 ecut= 30.00 Ry beta=0.40 CG style diagonalization ethr = 3.81E-09, avg # of iterations = 3.0 negative rho (up, down): 2.201E-04 0.000E+00 total cpu time spent up to now is 110.5 secs total energy = -34.26853146 Ry Harris-Foulkes estimate = -34.26853147 Ry estimated scf accuracy < 0.00000008 Ry iteration # 3 ecut= 30.00 Ry beta=0.40 CG style diagonalization ethr = 9.38E-10, avg # of iterations = 3.0 negative rho (up, down): 2.162E-04 0.000E+00 total cpu time spent up to now is 113.6 secs total energy = -34.26853147 Ry Harris-Foulkes estimate = -34.26853147 Ry estimated scf accuracy < 6.7E-09 Ry iteration # 4 ecut= 30.00 Ry beta=0.40 CG style diagonalization ethr = 8.37E-11, avg # of iterations = 3.2 negative rho (up, down): 2.152E-04 0.000E+00 total cpu time spent up to now is 116.3 secs total energy = -34.26853146 Ry Harris-Foulkes estimate = -34.26853147 Ry estimated scf accuracy < 5.3E-10 Ry iteration # 5 ecut= 30.00 Ry beta=0.40 CG style diagonalization ethr = 6.67E-12, avg # of iterations = 4.0 negative rho (up, down): 2.151E-04 0.000E+00 total cpu time spent up to now is 119.2 secs total energy = -34.26853146 Ry Harris-Foulkes estimate = -34.26853146 Ry estimated scf accuracy < 3.6E-10 Ry iteration # 6 ecut= 30.00 Ry beta=0.40 CG style diagonalization ethr = 4.53E-12, avg # of iterations = 4.0 negative rho (up, down): 2.150E-04 0.000E+00 total cpu time spent up to now is 122.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 22119 PWs) bands (ev): -25.1678 -13.0206 -9.1255 -7.1167 occupation numbers 1.0000 1.0000 1.0000 1.0000 highest occupied level (ev): -7.1167 ! total energy = -34.26853146 Ry Harris-Foulkes estimate = -34.26853146 Ry estimated scf accuracy < 7.4E-12 Ry The total energy is the sum of the following terms: one-electron contribution = -63.95139460 Ry hartree contribution = 33.42040213 Ry xc contribution = -8.39934370 Ry ewald contribution = 4.66180470 Ry charge density inside the Wigner-Seitz cell: 8.00000000 reference position (x0): 11.84436539 11.76967247 11.50000001 bohr Dipole moments (with respect to x0): Elect 0.1388 -0.7167 -0.0000 au (Ha), 0.3527 -1.8217 -0.0000 Debye Ionic -0.0000 0.0000 -0.0000 au (Ha), -0.0000 0.0000 -0.0000 Debye Total 0.1388 -0.7167 -0.0000 au (Ha), 0.3527 -1.8217 -0.0000 Debye Electrons quadrupole moment -20.29684020 a.u. (Ha) Ions quadrupole moment 6.15381326 a.u. (Ha) Total quadrupole moment -14.14302694 a.u. (Ha) ********* MAKOV-PAYNE CORRECTION ********* Makov-Payne correction with Madelung constant = 2.8373 Makov-Payne correction 0.00000000 Ry = 0.000 eV (1st order, 1/a0) 0.00027905 Ry = 0.004 eV (2nd order, 1/a0^3) 0.00027905 Ry = 0.004 eV (total) ! Total+Makov-Payne energy = -34.26825241 Ry convergence has been achieved in 6 iterations Forces acting on atoms (Ry/au): atom 1 type 2 force = -0.00028525 0.00021775 0.00000000 atom 2 type 1 force = -0.00035203 -0.00030775 -0.00000000 atom 3 type 1 force = 0.00063728 0.00009000 -0.00000000 The non-local contrib. to forces atom 1 type 2 force = 0.47558084 -2.45425958 -0.00000003 atom 2 type 1 force = -0.18014289 0.08161957 0.00000000 atom 3 type 1 force = 0.13655567 0.14288979 0.00000000 The ionic contribution to forces atom 1 type 2 force = -0.81888864 4.22314109 0.00000005 atom 2 type 1 force = 3.37929546 -1.53675291 -0.00000003 atom 3 type 1 force = -2.56040682 -2.68638817 -0.00000003 The local contribution to forces atom 1 type 2 force = 0.34306558 -1.76864849 -0.00000002 atom 2 type 1 force = -3.19946416 1.45483935 0.00000002 atom 3 type 1 force = 2.42452865 2.54360202 0.00000002 The core correction contribution to forces atom 1 type 2 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 atom 3 type 1 force = 0.00000000 0.00000000 0.00000000 The Hubbard contrib. to forces atom 1 type 2 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 atom 3 type 1 force = 0.00000000 0.00000000 0.00000000 The SCF correction term to forces atom 1 type 2 force = -0.00000287 -0.00000124 0.00000000 atom 2 type 1 force = -0.00000029 0.00000027 -0.00000000 atom 3 type 1 force = -0.00000006 0.00000040 -0.00000000 Total force = 0.000873 Total SCF correction = 0.000003 bfgs converged in 5 scf cycles and 4 bfgs steps (criteria: energy < 1.0E-04, force < 1.0E-03) End of BFGS Geometry Optimization Final energy = -34.2685314618 Ry Begin final coordinates ATOMIC_POSITIONS (bohr) O 11.790984631 12.045475956 11.500000009 H 13.437276978 11.219884017 11.499999996 H 10.571738391 10.664640027 11.499999995 End final coordinates Writing output data file h2o_water.save init_run : 2.94s CPU 3.13s WALL ( 1 calls) electrons : 99.68s CPU 106.93s WALL ( 5 calls) update_pot : 5.52s CPU 5.73s WALL ( 4 calls) forces : 4.08s CPU 4.57s WALL ( 5 calls) Called by init_run: wfcinit : 0.12s CPU 0.12s WALL ( 1 calls) potinit : 1.41s CPU 1.49s WALL ( 1 calls) Called by electrons: c_bands : 10.35s CPU 10.37s WALL ( 38 calls) sum_band : 32.35s CPU 35.55s WALL ( 38 calls) v_of_rho : 38.20s CPU 39.77s WALL ( 41 calls) v_h : 3.51s CPU 3.54s WALL ( 41 calls) v_xc : 34.69s CPU 36.23s WALL ( 41 calls) newd : 14.51s CPU 17.52s WALL ( 41 calls) mix_rho : 5.99s CPU 6.02s WALL ( 38 calls) Called by c_bands: init_us_2 : 0.42s CPU 0.43s WALL ( 77 calls) ccgdiagg : 7.91s CPU 7.93s WALL ( 38 calls) wfcrot : 2.32s CPU 2.32s WALL ( 32 calls) Called by sum_band: sum_band:bec : 0.00s CPU 0.00s WALL ( 38 calls) addusdens : 21.05s CPU 24.18s WALL ( 38 calls) Called by *cgdiagg: h_psi : 9.49s CPU 9.51s WALL ( 453 calls) s_psi : 0.21s CPU 0.23s WALL ( 874 calls) cdiaghg : 0.00s CPU 0.00s WALL ( 32 calls) Called by h_psi: h_psi:vloc : 9.13s CPU 9.15s WALL ( 453 calls) h_psi:vnl : 0.33s CPU 0.34s WALL ( 453 calls) add_vuspsi : 0.13s CPU 0.15s WALL ( 453 calls) h_1psi : 7.39s CPU 7.41s WALL ( 421 calls) General routines calbec : 0.37s CPU 0.36s WALL ( 932 calls) fft : 44.67s CPU 45.65s WALL ( 658 calls) ffts : 0.85s CPU 0.85s WALL ( 79 calls) fftw : 7.81s CPU 7.84s WALL ( 1254 calls) interpolate : 6.85s CPU 6.92s WALL ( 79 calls) davcio : 0.00s CPU 0.00s WALL ( 5 calls) Parallel routines fft_scatter : 5.92s CPU 6.30s WALL ( 1991 calls) PWSCF : 1m54.88s CPU 2m 3.49s WALL This run was terminated on: 22:57:15 14Sep2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=