Program PWSCF v.5.3.0 (svn rev. 11974) starts on 14Sep2016 at 23:35:34 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 24 processors R & G space division: proc/nbgrp/npool/nimage = 24 Reading input from /home/MS70/rolly/Water/h2o.in 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: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 3* 3 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 397 158 39 29225 7382 919 Max 398 159 40 29230 7413 924 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: ~/QE530/espresso-5.3.0/pseudo/H.pbe-rrkjus.UPF MD5 check sum: Not computed, couldn't open file 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: ~/QE530/espresso-5.3.0/pseudo/O.pbe-rrkjus.UPF MD5 check sum: Not computed, couldn't open file 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 0.06 Mb ( 921, 4) NL pseudopotentials 0.17 Mb ( 921, 12) Each V/rho on FFT grid 1.10 Mb ( 72000) Each G-vector array 0.22 Mb ( 29230) G-vector shells 0.02 Mb ( 2407) Largest temporary arrays est. size (Mb) dimensions Each subspace H/S matrix 0.00 Mb ( 1, 1) Each matrix 0.00 Mb ( 12, 4) Arrays for rho mixing 8.79 Mb ( 72000, 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 1.4 secs per-process dynamical memory: 19.6 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): 4.685E-04 0.000E+00 total cpu time spent up to now is 2.0 secs total energy = -34.21911727 Ry Harris-Foulkes estimate = -34.58554407 Ry estimated scf accuracy < 0.67920997 Ry iteration # 2 ecut= 30.00 Ry beta=0.40 CG style diagonalization ethr = 8.49E-03, avg # of iterations = 3.8 negative rho (up, down): 2.976E-04 0.000E+00 total cpu time spent up to now is 2.6 secs total energy = -34.27781379 Ry Harris-Foulkes estimate = -34.31757969 Ry estimated scf accuracy < 0.09841714 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): 1.268E-03 0.000E+00 total cpu time spent up to now is 3.1 secs total energy = -34.26501985 Ry Harris-Foulkes estimate = -34.28134976 Ry estimated scf accuracy < 0.02881814 Ry iteration # 4 ecut= 30.00 Ry beta=0.40 CG style diagonalization ethr = 3.60E-04, avg # of iterations = 3.2 negative rho (up, down): 5.502E-04 0.000E+00 total cpu time spent up to now is 3.7 secs total energy = -34.26786857 Ry Harris-Foulkes estimate = -34.26841220 Ry estimated scf accuracy < 0.00097186 Ry iteration # 5 ecut= 30.00 Ry beta=0.40 CG style diagonalization ethr = 1.21E-05, avg # of iterations = 4.2 negative rho (up, down): 7.683E-04 0.000E+00 total cpu time spent up to now is 4.3 secs total energy = -34.26827718 Ry Harris-Foulkes estimate = -34.26825584 Ry estimated scf accuracy < 0.00026161 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): 4.530E-04 0.000E+00 total cpu time spent up to now is 4.9 secs total energy = -34.26831035 Ry Harris-Foulkes estimate = -34.26831953 Ry estimated scf accuracy < 0.00003104 Ry iteration # 7 ecut= 30.00 Ry beta=0.40 CG style diagonalization ethr = 3.88E-07, avg # of iterations = 3.8 negative rho (up, down): 3.097E-04 0.000E+00 total cpu time spent up to now is 5.5 secs total energy = -34.26831194 Ry Harris-Foulkes estimate = -34.26831437 Ry estimated scf accuracy < 0.00000813 Ry iteration # 8 ecut= 30.00 Ry beta=0.40 CG style diagonalization ethr = 1.02E-07, avg # of iterations = 3.8 negative rho (up, down): 2.375E-04 0.000E+00 total cpu time spent up to now is 6.0 secs total energy = -34.26831358 Ry Harris-Foulkes estimate = -34.26831363 Ry estimated scf accuracy < 0.00000051 Ry iteration # 9 ecut= 30.00 Ry beta=0.40 CG style diagonalization ethr = 6.43E-09, avg # of iterations = 3.2 negative rho (up, down): 2.275E-04 0.000E+00 total cpu time spent up to now is 6.6 secs total energy = -34.26831373 Ry Harris-Foulkes estimate = -34.26831362 Ry estimated scf accuracy < 0.00000018 Ry iteration # 10 ecut= 30.00 Ry beta=0.40 CG style diagonalization ethr = 2.30E-09, avg # of iterations = 3.0 negative rho (up, down): 2.213E-04 0.000E+00 total cpu time spent up to now is 7.2 secs total energy = -34.26831373 Ry Harris-Foulkes estimate = -34.26831374 Ry estimated scf accuracy < 0.00000006 Ry iteration # 11 ecut= 30.00 Ry beta=0.40 CG style diagonalization ethr = 8.04E-10, avg # of iterations = 4.0 negative rho (up, down): 2.139E-04 0.000E+00 total cpu time spent up to now is 7.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 22119 PWs) bands (ev): -25.0826 -12.9573 -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 < 1.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -63.77864447 Ry hartree contribution = 33.33862272 Ry xc contribution = -8.38564976 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 -20.39991729 a.u. (Ha) Ions quadrupole moment 6.25033750 a.u. (Ha) Total quadrupole moment -14.14957979 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 = -34.26803480 Ry convergence has been achieved in 11 iterations Forces acting on atoms (Ry/au): atom 1 type 2 force = 0.00280392 -0.01471244 -0.00000006 atom 2 type 1 force = -0.01386998 0.00492061 0.00000003 atom 3 type 1 force = 0.01106606 0.00979183 0.00000003 The non-local contrib. to forces atom 1 type 2 force = 0.47464998 -2.44929160 0.00000020 atom 2 type 1 force = -0.17605719 0.07931032 0.00000000 atom 3 type 1 force = 0.13366574 0.13929755 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 = 0.33292988 -1.71823579 0.00000023 atom 2 type 1 force = -3.16662051 1.43520398 0.00000004 atom 3 type 1 force = 2.40151090 2.51382208 0.00000004 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 = -0.00000074 0.00000502 -0.00000052 atom 2 type 1 force = 0.00000249 -0.00000191 -0.00000003 atom 3 type 1 force = -0.00000177 -0.00000258 -0.00000003 Total force = 0.025676 Total SCF correction = 0.000007 BFGS Geometry Optimization number of scf cycles = 1 number of bfgs steps = 0 energy new = -34.2683137692 Ry new trust radius = 0.0149772473 bohr new conv_thr = 0.0000000050 Ry ATOMIC_POSITIONS (bohr) O 11.792803922 12.035287558 11.499999939 H 13.436130021 11.224920608 11.500000032 H 10.571066057 10.669791835 11.500000030 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 9.0 secs per-process dynamical memory: 39.2 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 9.6 secs total energy = -34.26828017 Ry Harris-Foulkes estimate = -34.26862002 Ry estimated scf accuracy < 0.00067042 Ry iteration # 2 ecut= 30.00 Ry beta=0.40 CG style diagonalization ethr = 8.38E-06, avg # of iterations = 4.0 negative rho (up, down): 4.169E-04 0.000E+00 total cpu time spent up to now is 10.2 secs total energy = -34.26841418 Ry Harris-Foulkes estimate = -34.26842965 Ry estimated scf accuracy < 0.00004199 Ry iteration # 3 ecut= 30.00 Ry beta=0.40 CG style diagonalization ethr = 5.25E-07, avg # of iterations = 3.8 negative rho (up, down): 2.736E-04 0.000E+00 total cpu time spent up to now is 10.8 secs total energy = -34.26842011 Ry Harris-Foulkes estimate = -34.26842272 Ry estimated scf accuracy < 0.00000766 Ry iteration # 4 ecut= 30.00 Ry beta=0.40 CG style diagonalization ethr = 9.58E-08, avg # of iterations = 3.8 negative rho (up, down): 2.406E-04 0.000E+00 total cpu time spent up to now is 11.4 secs total energy = -34.26842117 Ry Harris-Foulkes estimate = -34.26842123 Ry estimated scf accuracy < 0.00000037 Ry iteration # 5 ecut= 30.00 Ry beta=0.40 CG style diagonalization ethr = 4.63E-09, avg # of iterations = 3.5 negative rho (up, down): 2.239E-04 0.000E+00 total cpu time spent up to now is 11.9 secs total energy = -34.26842123 Ry Harris-Foulkes estimate = -34.26842122 Ry estimated scf accuracy < 0.00000006 Ry iteration # 6 ecut= 30.00 Ry beta=0.40 CG style diagonalization ethr = 7.46E-10, avg # of iterations = 3.8 negative rho (up, down): 2.183E-04 0.000E+00 total cpu time spent up to now is 12.5 secs total energy = -34.26842124 Ry Harris-Foulkes estimate = -34.26842124 Ry estimated scf accuracy < 0.00000001 Ry iteration # 7 ecut= 30.00 Ry beta=0.40 CG style diagonalization ethr = 1.70E-10, avg # of iterations = 3.8 negative rho (up, down): 2.154E-04 0.000E+00 total cpu time spent up to now is 13.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 22119 PWs) bands (ev): -25.2100 -13.1045 -9.0955 -7.1246 occupation numbers 1.0000 1.0000 1.0000 1.0000 highest occupied level (ev): -7.1246 ! total energy = -34.26842128 Ry Harris-Foulkes estimate = -34.26842125 Ry estimated scf accuracy < 4.4E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -64.06597062 Ry hartree contribution = 33.47608013 Ry xc contribution = -8.40866070 Ry ewald contribution = 4.73012991 Ry charge density inside the Wigner-Seitz cell: 8.00000000 reference position (x0): 11.84550245 11.76330472 11.49999996 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 -20.23100346 a.u. (Ha) Ions quadrupole moment 6.10042286 a.u. (Ha) Total quadrupole moment -14.13058060 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 = -34.26814596 Ry convergence has been achieved in 7 iterations Forces acting on atoms (Ry/au): atom 1 type 2 force = -0.00250589 0.01356873 -0.00000000 atom 2 type 1 force = 0.00708206 -0.00563195 0.00000000 atom 3 type 1 force = -0.00457617 -0.00793678 0.00000000 The non-local contrib. to forces atom 1 type 2 force = 0.47411505 -2.44569880 0.00000021 atom 2 type 1 force = -0.18368190 0.08152962 -0.00000001 atom 3 type 1 force = 0.13993460 0.14423877 -0.00000001 The ionic contribution to forces atom 1 type 2 force = -0.81958567 4.23114424 -0.00000036 atom 2 type 1 force = 3.42271159 -1.53175936 0.00000018 atom 3 type 1 force = -2.60312592 -2.69938488 0.00000018 The local contribution to forces atom 1 type 2 force = 0.34304020 -1.77192992 0.00000015 atom 2 type 1 force = -3.23188236 1.44460270 -0.00000017 atom 3 type 1 force = 2.45867826 2.54721412 -0.00000017 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 = -0.00001162 0.00006094 0.00000000 atom 2 type 1 force = -0.00000142 0.00000283 -0.00000000 atom 3 type 1 force = 0.00000074 0.00000295 0.00000000 Total force = 0.018873 Total SCF correction = 0.000062 number of scf cycles = 2 number of bfgs steps = 1 energy old = -34.2683137692 Ry energy new = -34.2684212755 Ry CASE: energy _new < energy _old new trust radius = 0.0078536456 bohr new conv_thr = 5.4E-11 Ry ATOMIC_POSITIONS (bohr) O 11.791379117 12.043010878 11.499999937 H 13.440050886 11.221693780 11.500000033 H 10.568569997 10.665295342 11.500000031 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 14.4 secs per-process dynamical memory: 39.2 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): 2.332E-04 0.000E+00 total cpu time spent up to now is 15.0 secs total energy = -34.26849717 Ry Harris-Foulkes estimate = -34.26855436 Ry estimated scf accuracy < 0.00011373 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 15.5 secs total energy = -34.26852141 Ry Harris-Foulkes estimate = -34.26852431 Ry estimated scf accuracy < 0.00000832 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 16.1 secs total energy = -34.26852289 Ry Harris-Foulkes estimate = -34.26852319 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 16.7 secs total energy = -34.26852310 Ry Harris-Foulkes estimate = -34.26852313 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 17.3 secs total energy = -34.26852311 Ry Harris-Foulkes estimate = -34.26852311 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 17.8 secs total energy = -34.26852311 Ry Harris-Foulkes estimate = -34.26852312 Ry estimated scf accuracy < 3.2E-09 Ry iteration # 7 ecut= 30.00 Ry beta=0.40 CG style diagonalization ethr = 4.06E-11, avg # of iterations = 3.8 negative rho (up, down): 2.149E-04 0.000E+00 total cpu time spent up to now is 18.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 22119 PWs) bands (ev): -25.1612 -13.0342 -9.1107 -7.1151 occupation numbers 1.0000 1.0000 1.0000 1.0000 highest occupied level (ev): -7.1151 ! total energy = -34.26852311 Ry Harris-Foulkes estimate = -34.26852311 Ry estimated scf accuracy < 4.8E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -63.94840921 Ry hartree contribution = 33.41951937 Ry xc contribution = -8.39918548 Ry ewald contribution = 4.65955220 Ry charge density inside the Wigner-Seitz cell: 8.00000000 reference position (x0): 11.84461195 11.76813180 11.49999996 bohr Dipole moments (with respect to x0): Elect 0.1385 -0.7150 0.0000 au (Ha), 0.3520 -1.8173 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), 0.3520 -1.8173 0.0000 Debye Electrons quadrupole moment -20.29920983 a.u. (Ha) Ions quadrupole moment 6.15890468 a.u. (Ha) Total quadrupole moment -14.14030516 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 = -34.26824539 Ry convergence has been achieved in 7 iterations Forces acting on atoms (Ry/au): atom 1 type 2 force = -0.00026535 0.00103100 -0.00000000 atom 2 type 1 force = -0.00125605 -0.00082320 0.00000000 atom 3 type 1 force = 0.00152140 -0.00020780 0.00000000 The non-local contrib. to forces atom 1 type 2 force = 0.47487636 -2.45018539 0.00000021 atom 2 type 1 force = -0.18035464 0.08101236 -0.00000001 atom 3 type 1 force = 0.13700913 0.14246389 -0.00000001 The ionic contribution to forces atom 1 type 2 force = -0.81560288 4.20831999 -0.00000036 atom 2 type 1 force = 3.38176948 -1.52819538 0.00000018 atom 3 type 1 force = -2.56616660 -2.68012461 0.00000018 The local contribution to forces atom 1 type 2 force = 0.34050732 -1.75708679 0.00000015 atom 2 type 1 force = -3.20262383 1.44637249 -0.00000017 atom 3 type 1 force = 2.43072543 2.53746539 -0.00000017 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 = -0.00000035 0.00000020 0.00000000 atom 3 type 1 force = 0.00000015 0.00000040 0.00000000 Total force = 0.002397 Total SCF correction = 0.000004 number of scf cycles = 3 number of bfgs steps = 2 energy old = -34.2684212755 Ry energy new = -34.2685231094 Ry CASE: energy _new < energy _old new trust radius = 0.0015910579 bohr new conv_thr = 5.1E-11 Ry ATOMIC_POSITIONS (bohr) O 11.791074144 12.044256087 11.499999935 H 13.438795486 11.220759541 11.500000034 H 10.570130370 10.664984372 11.500000032 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): 2.452E-04 0.000E+00 total cpu time spent up to now is 19.7 secs per-process dynamical memory: 39.2 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 = 2.89E-09, avg # of iterations = 3.2 negative rho (up, down): 2.296E-04 0.000E+00 total cpu time spent up to now is 20.5 secs total energy = -34.26852823 Ry Harris-Foulkes estimate = -34.26852826 Ry estimated scf accuracy < 0.00000021 Ry iteration # 2 ecut= 30.00 Ry beta=0.40 CG style diagonalization ethr = 2.57E-09, avg # of iterations = 3.0 negative rho (up, down): 2.173E-04 0.000E+00 total cpu time spent up to now is 21.1 secs total energy = -34.26852824 Ry Harris-Foulkes estimate = -34.26852823 Ry estimated scf accuracy < 0.00000007 Ry iteration # 3 ecut= 30.00 Ry beta=0.40 CG style diagonalization ethr = 8.14E-10, avg # of iterations = 3.0 negative rho (up, down): 2.159E-04 0.000E+00 total cpu time spent up to now is 21.6 secs total energy = -34.26852824 Ry Harris-Foulkes estimate = -34.26852824 Ry estimated scf accuracy < 1.2E-09 Ry iteration # 4 ecut= 30.00 Ry beta=0.40 CG style diagonalization ethr = 1.47E-11, avg # of iterations = 4.0 negative rho (up, down): 2.152E-04 0.000E+00 total cpu time spent up to now is 22.2 secs total energy = -34.26852823 Ry Harris-Foulkes estimate = -34.26852824 Ry estimated scf accuracy < 1.5E-10 Ry iteration # 5 ecut= 30.00 Ry beta=0.40 CG style diagonalization ethr = 1.93E-12, avg # of iterations = 3.8 negative rho (up, down): 2.149E-04 0.000E+00 total cpu time spent up to now is 22.8 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 = -34.26852823 Ry Harris-Foulkes estimate = -34.26852823 Ry estimated scf accuracy < 3.2E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -63.94886777 Ry hartree contribution = 33.41948286 Ry xc contribution = -8.39918473 Ry ewald contribution = 4.66004142 Ry charge density inside the Wigner-Seitz cell: 8.00000000 reference position (x0): 11.84442134 11.76891005 11.49999996 bohr Dipole moments (with respect to x0): Elect 0.1387 -0.7158 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 -0.7158 0.0000 au (Ha), 0.3526 -1.8195 0.0000 Debye Electrons quadrupole moment -20.29862305 a.u. (Ha) Ions quadrupole moment 6.15693546 a.u. (Ha) Total quadrupole moment -14.14168759 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 = -34.26824984 Ry convergence has been achieved in 5 iterations Forces acting on atoms (Ry/au): atom 1 type 2 force = -0.00001430 0.00057560 -0.00000000 atom 2 type 1 force = -0.00102722 -0.00046261 0.00000000 atom 3 type 1 force = 0.00104153 -0.00011299 0.00000000 The non-local contrib. to forces atom 1 type 2 force = 0.47523419 -2.45219242 0.00000022 atom 2 type 1 force = -0.18018350 0.08127555 -0.00000001 atom 3 type 1 force = 0.13679113 0.14269600 -0.00000001 The ionic contribution to forces atom 1 type 2 force = -0.81644347 4.21546641 -0.00000038 atom 2 type 1 force = 3.37977688 -1.53196877 0.00000019 atom 3 type 1 force = -2.56333341 -2.68349764 0.00000019 The local contribution to forces atom 1 type 2 force = 0.34123651 -1.76268253 0.00000016 atom 2 type 1 force = -3.20057798 1.45024470 -0.00000018 atom 3 type 1 force = 2.42762822 2.54070306 -0.00000018 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 = 0.00000193 -0.00000175 -0.00000000 atom 2 type 1 force = 0.00000085 0.00000001 -0.00000000 atom 3 type 1 force = -0.00000093 -0.00000032 -0.00000000 Total force = 0.001643 Total SCF correction = 0.000003 number of scf cycles = 4 number of bfgs steps = 3 energy old = -34.2685231094 Ry energy new = -34.2685282302 Ry CASE: energy _new < energy _old new trust radius = 0.0017501636 bohr new conv_thr = 5.0E-11 Ry ATOMIC_POSITIONS (bohr) O 11.790984619 12.045474342 11.499999933 H 13.437279394 11.219885161 11.500000034 H 10.571735987 10.664640497 11.500000032 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): 2.492E-04 0.000E+00 total cpu time spent up to now is 24.1 secs per-process dynamical memory: 39.2 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 24.9 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 = 3.80E-09, avg # of iterations = 3.0 negative rho (up, down): 2.201E-04 0.000E+00 total cpu time spent up to now is 25.5 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 = 9.40E-10, avg # of iterations = 3.0 negative rho (up, down): 2.162E-04 0.000E+00 total cpu time spent up to now is 26.0 secs total energy = -34.26853146 Ry Harris-Foulkes estimate = -34.26853146 Ry estimated scf accuracy < 6.6E-09 Ry iteration # 4 ecut= 30.00 Ry beta=0.40 CG style diagonalization ethr = 8.23E-11, avg # of iterations = 3.2 negative rho (up, down): 2.152E-04 0.000E+00 total cpu time spent up to now is 26.6 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 = 6.62E-12, avg # of iterations = 4.0 negative rho (up, down): 2.151E-04 0.000E+00 total cpu time spent up to now is 27.2 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 = 4.54E-12, avg # of iterations = 3.8 negative rho (up, down): 2.150E-04 0.000E+00 total cpu time spent up to now is 27.7 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 < 4.6E-12 Ry The total energy is the sum of the following terms: one-electron contribution = -63.95139094 Ry hartree contribution = 33.42040313 Ry xc contribution = -8.39934386 Ry ewald contribution = 4.66180021 Ry charge density inside the Wigner-Seitz cell: 8.00000000 reference position (x0): 11.84436539 11.76967146 11.49999996 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 -20.29684202 a.u. (Ha) Ions quadrupole moment 6.15381944 a.u. (Ha) Total quadrupole moment -14.14302257 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 = -0.00028459 0.00021821 -0.00000000 atom 2 type 1 force = -0.00035361 -0.00030793 0.00000000 atom 3 type 1 force = 0.00063820 0.00008971 0.00000000 The non-local contrib. to forces atom 1 type 2 force = 0.47557961 -2.45425269 0.00000022 atom 2 type 1 force = -0.18014277 0.08161900 -0.00000001 atom 3 type 1 force = 0.13655595 0.14288948 -0.00000001 The ionic contribution to forces atom 1 type 2 force = -0.81888397 4.22312931 -0.00000038 atom 2 type 1 force = 3.37929452 -1.53674539 0.00000019 atom 3 type 1 force = -2.56041055 -2.68638392 0.00000019 The local contribution to forces atom 1 type 2 force = 0.34306301 -1.76864366 0.00000016 atom 2 type 1 force = -3.19946508 1.45483249 -0.00000018 atom 3 type 1 force = 2.42453305 2.54359810 -0.00000018 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 = -0.00000313 -0.00000050 0.00000000 atom 2 type 1 force = -0.00000017 0.00000022 0.00000000 atom 3 type 1 force = -0.00000015 0.00000031 0.00000000 Total force = 0.000874 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 = -34.2685314586 Ry Begin final coordinates ATOMIC_POSITIONS (bohr) O 11.790984619 12.045474342 11.499999933 H 13.437279394 11.219885161 11.500000034 H 10.571735987 10.664640497 11.500000032 End final coordinates Writing output data file h2o_water.save init_run : 1.25s CPU 1.31s WALL ( 1 calls) electrons : 21.51s CPU 21.89s WALL ( 5 calls) update_pot : 2.00s CPU 2.09s WALL ( 4 calls) forces : 1.21s CPU 1.24s WALL ( 5 calls) Called by init_run: wfcinit : 0.02s CPU 0.02s WALL ( 1 calls) potinit : 0.29s CPU 0.30s WALL ( 1 calls) Called by electrons: c_bands : 1.95s CPU 2.01s WALL ( 38 calls) sum_band : 7.97s CPU 8.02s WALL ( 38 calls) v_of_rho : 6.28s CPU 6.40s WALL ( 41 calls) v_h : 0.70s CPU 0.71s WALL ( 41 calls) v_xc : 5.59s CPU 5.70s WALL ( 41 calls) newd : 3.73s CPU 3.76s WALL ( 41 calls) mix_rho : 1.23s CPU 1.24s WALL ( 38 calls) Called by c_bands: init_us_2 : 0.05s CPU 0.05s WALL ( 77 calls) ccgdiagg : 1.51s CPU 1.53s WALL ( 38 calls) wfcrot : 0.44s CPU 0.45s WALL ( 32 calls) Called by sum_band: sum_band:bec : 0.00s CPU 0.00s WALL ( 38 calls) addusdens : 5.83s CPU 5.87s WALL ( 38 calls) Called by *cgdiagg: h_psi : 1.75s CPU 1.77s WALL ( 453 calls) s_psi : 0.03s CPU 0.04s WALL ( 874 calls) cdiaghg : 0.02s CPU 0.02s WALL ( 32 calls) cdiaghg:chol : 0.00s CPU 0.00s WALL ( 32 calls) cdiaghg:inve : 0.00s CPU 0.00s WALL ( 32 calls) cdiaghg:para : 0.01s CPU 0.00s WALL ( 64 calls) Called by h_psi: h_psi:vloc : 1.61s CPU 1.63s WALL ( 453 calls) h_psi:vnl : 0.13s CPU 0.13s WALL ( 453 calls) add_vuspsi : 0.02s CPU 0.02s WALL ( 453 calls) h_1psi : 1.39s CPU 1.40s WALL ( 421 calls) General routines calbec : 0.15s CPU 0.16s WALL ( 932 calls) fft : 7.88s CPU 7.96s WALL ( 658 calls) ffts : 0.14s CPU 0.14s WALL ( 79 calls) fftw : 1.04s CPU 1.05s WALL ( 1254 calls) interpolate : 1.28s CPU 1.29s WALL ( 79 calls) davcio : 0.00s CPU 0.00s WALL ( 5 calls) Parallel routines fft_scatter : 4.73s CPU 4.82s WALL ( 1991 calls) PWSCF : 27.71s CPU 28.51s WALL This run was terminated on: 23:36: 2 14Sep2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=