Program PWSCF v.5.1 starts on 16Oct2014 at 11:18:45 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 IMPORTANT: XC functional enforced from input : Exchange-correlation = VV10 ( 0 0 0 0 3) Any further DFT definition will be discarded Please, verify this is what you really want file O.pbe-rrkjus.UPF: wavefunction(s) 2S renormalized file H.pbe-rrkjus.UPF: wavefunction(s) 1S renormalized gamma-point specific algorithms are used 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 3077 2049 515 161263 87777 10971 Tot 1539 1025 258 bravais-lattice index = 8 lattice parameter (alat) = 15.0000 a.u. unit-cell volume = 3953.7707 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 16.00 number of Kohn-Sham states= 8 kinetic-energy cutoff = 30.0000 Ry charge density cutoff = 180.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.1000 number of iterations used = 8 plain mixing Exchange-correlation = VV10 ( 0 0 0 0 3) celldm(1)= 15.000000 celldm(2)= 0.954545 celldm(3)= 1.227273 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 0.954545 0.000000 ) a(3) = ( 0.000000 0.000000 1.227273 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.000000 0.000000 ) b(2) = ( 0.000000 1.047619 0.000000 ) b(3) = ( 0.000000 0.000000 0.814815 ) PseudoPot. # 1 for O read from file: /users/k0958284/sharedscratch/pseudo_qe/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 PseudoPot. # 2 for H read from file: /users/k0958284/sharedscratch/pseudo_qe/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 atomic species valence mass pseudopotential O 6.00 15.99940 O ( 1.00) H 1.00 1.00794 H ( 1.00) 2 Sym. Ops. (no inversion) 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 ) isym = 2 inv. 180 deg rotation - cart. axis [1,0,0] 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 ) point group C_s (m) there are 2 classes the character table: E s A' 1.00 1.00 A'' 1.00 -1.00 the symmetry operations in each class: E 1 s 2 Cartesian axes site n. atom positions (alat units) 1 O tau( 1) = ( 0.0000000 0.0016540 -0.0072484 ) 2 H tau( 2) = ( 0.0000000 0.0981485 -0.0826521 ) 3 H tau( 3) = ( 0.0000000 0.0490883 0.1065556 ) 4 O tau( 4) = ( 0.0000000 0.1117595 0.3550478 ) 5 H tau( 5) = ( -0.0975766 0.0656956 0.4133167 ) 6 H tau( 6) = ( 0.0975766 0.0656956 0.4133167 ) Crystallographic axes site n. atom positions (cryst. coord.) 1 O tau( 1) = ( 0.0000000 0.0017328 -0.0059061 ) 2 H tau( 2) = ( 0.0000000 0.1028222 -0.0673461 ) 3 H tau( 3) = ( 0.0000000 0.0514258 0.0868231 ) 4 O tau( 4) = ( 0.0000000 0.1170814 0.2892982 ) 5 H tau( 5) = ( -0.0975766 0.0688239 0.3367766 ) 6 H tau( 6) = ( 0.0975766 0.0688239 0.3367766 ) 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: 80632 G-vectors FFT dimensions: ( 72, 64, 80) Smooth grid: 43889 G-vectors FFT dimensions: ( 54, 50, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.67 Mb ( 5486, 8) NL pseudopotentials 2.01 Mb ( 5486, 24) Each V/rho on FFT grid 5.62 Mb ( 368640) Each G-vector array 0.62 Mb ( 80632) G-vector shells 0.16 Mb ( 21098) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.34 Mb ( 5486, 32) Each subspace H/S matrix 0.01 Mb ( 32, 32) Each matrix 0.00 Mb ( 24, 8) Arrays for rho mixing 45.00 Mb ( 368640, 8) Initial potential from superposition of free atoms starting charge 15.61518, renormalised to 16.00000 negative rho (up, down): 2.810E-05 0.000E+00 --------------------------------------------------------------------------------- Carrying out rVV10 run using the following parameters: Nqs = 20 Nr_points = 1024 r_max = 100.000 b_value = 6.30000 beta = 0.00901 q_mesh = 0.00010000 0.00030000 0.00058939 0.00100810 0.00161396 0.00249058 0.00375900 0.00559430 0.00824984 0.01209221 0.01765183 0.02569619 0.03733578 0.05417739 0.07854596 0.11380545 0.16482331 0.23864234 0.34545298 0.50000000 Gradients computed in Reciprocal space --------------------------------------------------------------------------------- Starting wfc are 12 randomized atomic wfcs total cpu time spent up to now is 5.6 secs per-process dynamical memory: 68.6 Mb Self-consistent Calculation iteration # 1 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.0 negative rho (up, down): 2.541E-05 0.000E+00 total cpu time spent up to now is 9.7 secs total energy = -53.03502621 Ry Harris-Foulkes estimate = -53.67550512 Ry estimated scf accuracy < 3.36180508 Ry iteration # 2 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 negative rho (up, down): 3.431E-05 0.000E+00 total cpu time spent up to now is 12.7 secs total energy = -52.46937632 Ry Harris-Foulkes estimate = -53.12815808 Ry estimated scf accuracy < 1.44361140 Ry iteration # 3 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 9.02E-03, avg # of iterations = 2.0 negative rho (up, down): 2.753E-05 0.000E+00 total cpu time spent up to now is 16.3 secs total energy = -52.72898568 Ry Harris-Foulkes estimate = -52.77985823 Ry estimated scf accuracy < 0.20687229 Ry iteration # 4 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 1.29E-03, avg # of iterations = 2.0 negative rho (up, down): 1.427E-04 0.000E+00 total cpu time spent up to now is 20.3 secs total energy = -52.61703613 Ry Harris-Foulkes estimate = -52.74679004 Ry estimated scf accuracy < 0.13920358 Ry iteration # 5 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 8.70E-04, avg # of iterations = 3.0 negative rho (up, down): 4.732E-05 0.000E+00 total cpu time spent up to now is 24.4 secs total energy = -52.62891236 Ry Harris-Foulkes estimate = -52.67813484 Ry estimated scf accuracy < 0.11689910 Ry iteration # 6 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 7.31E-04, avg # of iterations = 2.0 negative rho (up, down): 4.570E-05 0.000E+00 total cpu time spent up to now is 28.5 secs total energy = -52.65408632 Ry Harris-Foulkes estimate = -52.65911675 Ry estimated scf accuracy < 0.00874938 Ry iteration # 7 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 5.47E-05, avg # of iterations = 3.0 negative rho (up, down): 5.545E-05 0.000E+00 total cpu time spent up to now is 32.3 secs total energy = -52.65499074 Ry Harris-Foulkes estimate = -52.65670884 Ry estimated scf accuracy < 0.00247425 Ry iteration # 8 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 1.55E-05, avg # of iterations = 2.0 negative rho (up, down): 5.087E-05 0.000E+00 total cpu time spent up to now is 36.1 secs total energy = -52.65527835 Ry Harris-Foulkes estimate = -52.65537764 Ry estimated scf accuracy < 0.00018209 Ry iteration # 9 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 1.14E-06, avg # of iterations = 4.0 negative rho (up, down): 6.059E-05 0.000E+00 total cpu time spent up to now is 39.5 secs total energy = -52.65523158 Ry Harris-Foulkes estimate = -52.65550593 Ry estimated scf accuracy < 0.00109320 Ry iteration # 10 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 1.14E-06, avg # of iterations = 3.0 negative rho (up, down): 9.779E-05 0.000E+00 total cpu time spent up to now is 43.7 secs total energy = -52.65508009 Ry Harris-Foulkes estimate = -52.65526378 Ry estimated scf accuracy < 0.00039964 Ry iteration # 11 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 1.14E-06, avg # of iterations = 3.0 negative rho (up, down): 8.429E-05 0.000E+00 total cpu time spent up to now is 47.4 secs total energy = -52.65511591 Ry Harris-Foulkes estimate = -52.65512925 Ry estimated scf accuracy < 0.00001489 Ry iteration # 12 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 9.30E-08, avg # of iterations = 15.0 negative rho (up, down): 5.236E-05 0.000E+00 total cpu time spent up to now is 51.4 secs total energy = -52.69280486 Ry Harris-Foulkes estimate = -52.69188834 Ry estimated scf accuracy < 1.52927982 Ry iteration # 13 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 9.30E-08, avg # of iterations = 3.0 negative rho (up, down): 5.362E-05 0.000E+00 total cpu time spent up to now is 55.1 secs total energy = -52.69367280 Ry Harris-Foulkes estimate = -52.69280691 Ry estimated scf accuracy < 1.52998043 Ry iteration # 14 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 9.30E-08, avg # of iterations = 2.0 negative rho (up, down): 8.388E-05 0.000E+00 total cpu time spent up to now is 59.0 secs total energy = -52.69240564 Ry Harris-Foulkes estimate = -52.69367411 Ry estimated scf accuracy < 1.53166368 Ry iteration # 15 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 9.30E-08, avg # of iterations = 3.0 negative rho (up, down): 1.168E-04 0.000E+00 total cpu time spent up to now is 61.9 secs total energy = -52.69210784 Ry Harris-Foulkes estimate = -52.69240737 Ry estimated scf accuracy < 1.52970837 Ry iteration # 16 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 9.30E-08, avg # of iterations = 3.0 negative rho (up, down): 2.026E-04 0.000E+00 total cpu time spent up to now is 65.6 secs total energy = -52.69239520 Ry Harris-Foulkes estimate = -52.69210923 Ry estimated scf accuracy < 1.53021502 Ry iteration # 17 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 9.30E-08, avg # of iterations = 2.0 negative rho (up, down): 2.578E-04 0.000E+00 total cpu time spent up to now is 68.8 secs total energy = -52.69247114 Ry Harris-Foulkes estimate = -52.69239896 Ry estimated scf accuracy < 1.53388392 Ry iteration # 18 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 9.30E-08, avg # of iterations = 4.0 negative rho (up, down): 3.916E-04 0.000E+00 total cpu time spent up to now is 74.9 secs total energy = -52.69215567 Ry Harris-Foulkes estimate = -52.69247424 Ry estimated scf accuracy < 1.53512590 Ry iteration # 19 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 9.30E-08, avg # of iterations = 2.0 negative rho (up, down): 3.507E-04 0.000E+00 total cpu time spent up to now is 78.2 secs total energy = -52.68858449 Ry Harris-Foulkes estimate = -52.69215649 Ry estimated scf accuracy < 1.53534480 Ry iteration # 20 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 9.30E-08, avg # of iterations = 3.0 negative rho (up, down): 3.029E-01 0.000E+00 total cpu time spent up to now is 81.6 secs total energy = -51.68389892 Ry Harris-Foulkes estimate = -52.68858796 Ry estimated scf accuracy < 1.52698709 Ry iteration # 21 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 9.30E-08, avg # of iterations = 14.0 negative rho (up, down): 1.204E-05 0.000E+00 total cpu time spent up to now is 85.6 secs total energy = -52.29915186 Ry Harris-Foulkes estimate = -53.57340903 Ry estimated scf accuracy < 2.95359251 Ry iteration # 22 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 9.30E-08, avg # of iterations = 13.0 negative rho (up, down): 1.979E-05 0.000E+00 total cpu time spent up to now is 89.6 secs total energy = -52.68597128 Ry Harris-Foulkes estimate = -52.74410223 Ry estimated scf accuracy < 0.21619563 Ry iteration # 23 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 9.30E-08, avg # of iterations = 6.0 negative rho (up, down): 2.621E-07 0.000E+00 total cpu time spent up to now is 93.7 secs total energy = -52.66055039 Ry Harris-Foulkes estimate = -52.69188182 Ry estimated scf accuracy < 0.08512159 Ry iteration # 24 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 9.30E-08, avg # of iterations = 8.0 negative rho (up, down): 5.853E-05 0.000E+00 total cpu time spent up to now is 97.7 secs total energy = -52.66306599 Ry Harris-Foulkes estimate = -52.66495714 Ry estimated scf accuracy < 0.02378061 Ry iteration # 25 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 9.30E-08, avg # of iterations = 6.0 negative rho (up, down): 2.241E-05 0.000E+00 total cpu time spent up to now is 101.3 secs total energy = -52.66075884 Ry Harris-Foulkes estimate = -52.66310726 Ry estimated scf accuracy < 0.02033085 Ry iteration # 26 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 9.30E-08, avg # of iterations = 9.0 negative rho (up, down): 1.447E-06 0.000E+00 total cpu time spent up to now is 104.7 secs total energy = -52.65817508 Ry Harris-Foulkes estimate = -52.66084266 Ry estimated scf accuracy < 0.01499876 Ry iteration # 27 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 9.30E-08, avg # of iterations = 10.0 negative rho (up, down): 3.322E-06 0.000E+00 total cpu time spent up to now is 109.3 secs total energy = -52.65601645 Ry Harris-Foulkes estimate = -52.65829131 Ry estimated scf accuracy < 0.00911857 Ry iteration # 28 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 9.30E-08, avg # of iterations = 11.0 total cpu time spent up to now is 113.6 secs total energy = -52.65639060 Ry Harris-Foulkes estimate = -52.65628693 Ry estimated scf accuracy < 0.00333112 Ry iteration # 29 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 9.30E-08, avg # of iterations = 7.0 negative rho (up, down): 2.753E-03 0.000E+00 total cpu time spent up to now is 117.4 secs total energy = -52.65438114 Ry Harris-Foulkes estimate = -52.65640660 Ry estimated scf accuracy < 0.00369175 Ry iteration # 30 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 9.30E-08, avg # of iterations = 18.0 negative rho (up, down): 4.582E-07 0.000E+00 total cpu time spent up to now is 121.7 secs total energy = -52.65506196 Ry Harris-Foulkes estimate = -52.69620248 Ry estimated scf accuracy < 1.53908719 Ry iteration # 31 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 9.30E-08, avg # of iterations = 7.0 negative rho (up, down): 3.209E-06 0.000E+00 total cpu time spent up to now is 125.6 secs total energy = -52.65471977 Ry Harris-Foulkes estimate = -52.65539464 Ry estimated scf accuracy < 1.44465188 Ry iteration # 32 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 9.30E-08, avg # of iterations = 5.0 negative rho (up, down): 8.837E-06 0.000E+00 total cpu time spent up to now is 129.3 secs total energy = -52.65098314 Ry Harris-Foulkes estimate = -52.65473185 Ry estimated scf accuracy < 1.44648219 Ry iteration # 33 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 9.30E-08, avg # of iterations = 4.0 negative rho (up, down): 1.218E-05 0.000E+00 total cpu time spent up to now is 133.2 secs total energy = -52.64815266 Ry Harris-Foulkes estimate = -52.65099100 Ry estimated scf accuracy < 1.44140157 Ry iteration # 34 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 9.30E-08, avg # of iterations = 4.0 negative rho (up, down): 1.794E-05 0.000E+00 total cpu time spent up to now is 136.9 secs total energy = -52.64689782 Ry Harris-Foulkes estimate = -52.64815808 Ry estimated scf accuracy < 1.43667375 Ry iteration # 35 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 9.30E-08, avg # of iterations = 4.0 negative rho (up, down): 2.768E-05 0.000E+00 total cpu time spent up to now is 140.7 secs total energy = -52.64497317 Ry Harris-Foulkes estimate = -52.64690076 Ry estimated scf accuracy < 1.43576695 Ry iteration # 36 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 9.30E-08, avg # of iterations = 3.0 negative rho (up, down): 3.922E-05 0.000E+00 total cpu time spent up to now is 144.7 secs total energy = -52.64422274 Ry Harris-Foulkes estimate = -52.64497521 Ry estimated scf accuracy < 1.43298824 Ry iteration # 37 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 9.30E-08, avg # of iterations = 3.0 negative rho (up, down): 5.474E-05 0.000E+00 total cpu time spent up to now is 149.3 secs total energy = -52.64427134 Ry Harris-Foulkes estimate = -52.64422404 Ry estimated scf accuracy < 1.43257978 Ry iteration # 38 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 9.30E-08, avg # of iterations = 2.0 negative rho (up, down): 1.586E-02 0.000E+00 total cpu time spent up to now is 153.2 secs total energy = -51.63160287 Ry Harris-Foulkes estimate = -52.64427210 Ry estimated scf accuracy < 1.43390003 Ry iteration # 39 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 9.30E-08, avg # of iterations = 9.0 negative rho (up, down): 3.106E-03 0.000E+00 total cpu time spent up to now is 156.5 secs total energy = -52.69471795 Ry Harris-Foulkes estimate = -53.61967191 Ry estimated scf accuracy < 2.03442075 Ry iteration # 40 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 9.30E-08, avg # of iterations = 11.0 negative rho (up, down): 1.098E-03 0.000E+00 total cpu time spent up to now is 161.0 secs total energy = -52.74207368 Ry Harris-Foulkes estimate = -52.83098724 Ry estimated scf accuracy < 0.34547201 Ry iteration # 41 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 9.30E-08, avg # of iterations = 9.0 negative rho (up, down): 1.186E-05 0.000E+00 total cpu time spent up to now is 165.1 secs total energy = -52.64933907 Ry Harris-Foulkes estimate = -52.74488906 Ry estimated scf accuracy < 0.20671529 Ry iteration # 42 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 9.30E-08, avg # of iterations = 11.0 total cpu time spent up to now is 168.9 secs total energy = -52.66616394 Ry Harris-Foulkes estimate = -52.66510798 Ry estimated scf accuracy < 0.02072522 Ry iteration # 43 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 9.30E-08, avg # of iterations = 6.0 total cpu time spent up to now is 172.7 secs total energy = -52.66199768 Ry Harris-Foulkes estimate = -52.66650148 Ry estimated scf accuracy < 0.02981293 Ry iteration # 44 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 9.30E-08, avg # of iterations = 11.0 total cpu time spent up to now is 176.5 secs total energy = -52.66041630 Ry Harris-Foulkes estimate = -52.66220660 Ry estimated scf accuracy < 0.01915071 Ry iteration # 45 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 9.30E-08, avg # of iterations = 6.0 total cpu time spent up to now is 179.5 secs total energy = -52.65780026 Ry Harris-Foulkes estimate = -52.66045953 Ry estimated scf accuracy < 0.01497812 Ry iteration # 46 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 9.30E-08, avg # of iterations = 10.0 total cpu time spent up to now is 183.1 secs total energy = -52.65773259 Ry Harris-Foulkes estimate = -52.65798574 Ry estimated scf accuracy < 0.00795005 Ry iteration # 47 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 9.30E-08, avg # of iterations = 3.0 negative rho (up, down): 2.105E-03 0.000E+00 total cpu time spent up to now is 186.8 secs total energy = -52.65360856 Ry Harris-Foulkes estimate = -52.65773432 Ry estimated scf accuracy < 0.00743419 Ry iteration # 48 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 9.30E-08, avg # of iterations = 19.0 total cpu time spent up to now is 191.1 secs total energy = -52.63224823 Ry Harris-Foulkes estimate = -52.70043725 Ry estimated scf accuracy < 1.54504525 Ry iteration # 49 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 9.30E-08, avg # of iterations = 8.0 negative rho (up, down): 8.667E-08 0.000E+00 total cpu time spent up to now is 194.9 secs total energy = -52.62851735 Ry Harris-Foulkes estimate = -52.63308618 Ry estimated scf accuracy < 1.39421455 Ry iteration # 50 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 9.30E-08, avg # of iterations = 4.0 negative rho (up, down): 4.192E-07 0.000E+00 total cpu time spent up to now is 198.7 secs total energy = -52.62667977 Ry Harris-Foulkes estimate = -52.62853116 Ry estimated scf accuracy < 1.38767803 Ry iteration # 51 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 9.30E-08, avg # of iterations = 4.0 negative rho (up, down): 1.272E-06 0.000E+00 total cpu time spent up to now is 201.8 secs total energy = -52.62479235 Ry Harris-Foulkes estimate = -52.62668783 Ry estimated scf accuracy < 1.38671677 Ry iteration # 52 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 9.30E-08, avg # of iterations = 4.0 negative rho (up, down): 2.200E-06 0.000E+00 total cpu time spent up to now is 205.3 secs total energy = -52.62002413 Ry Harris-Foulkes estimate = -52.62479748 Ry estimated scf accuracy < 1.38527576 Ry iteration # 53 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 9.30E-08, avg # of iterations = 4.0 negative rho (up, down): 4.350E-06 0.000E+00 total cpu time spent up to now is 209.3 secs total energy = -52.61867434 Ry Harris-Foulkes estimate = -52.62003062 Ry estimated scf accuracy < 1.37668260 Ry iteration # 54 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 9.30E-08, avg # of iterations = 3.0 negative rho (up, down): 1.029E-05 0.000E+00 total cpu time spent up to now is 212.8 secs total energy = -52.62992712 Ry Harris-Foulkes estimate = -52.61867623 Ry estimated scf accuracy < 1.37564882 Ry iteration # 55 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 9.30E-08, avg # of iterations = 5.0 negative rho (up, down): 1.480E-05 0.000E+00 total cpu time spent up to now is 216.4 secs total energy = -52.63180071 Ry Harris-Foulkes estimate = -52.62995726 Ry estimated scf accuracy < 1.40181753 Ry iteration # 56 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 9.30E-08, avg # of iterations = 3.0 total cpu time spent up to now is 220.0 secs total energy = -51.67233512 Ry Harris-Foulkes estimate = -52.63180350 Ry estimated scf accuracy < 1.40689823 Ry iteration # 57 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 9.30E-08, avg # of iterations = 15.0 negative rho (up, down): 1.005E-02 0.000E+00 total cpu time spent up to now is 224.3 secs total energy = -52.49520057 Ry Harris-Foulkes estimate = -53.60494913 Ry estimated scf accuracy < 3.81461438 Ry iteration # 58 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 9.30E-08, avg # of iterations = 12.0 negative rho (up, down): 4.386E-07 0.000E+00 total cpu time spent up to now is 227.7 secs total energy = -52.79731222 Ry Harris-Foulkes estimate = -53.02758410 Ry estimated scf accuracy < 0.77951734 Ry iteration # 59 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 9.30E-08, avg # of iterations = 9.0 total cpu time spent up to now is 231.6 secs total energy = -52.71556310 Ry Harris-Foulkes estimate = -52.81634157 Ry estimated scf accuracy < 0.35058461 Ry iteration # 60 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 9.30E-08, avg # of iterations = 10.0 total cpu time spent up to now is 235.4 secs total energy = -52.69338531 Ry Harris-Foulkes estimate = -52.72293210 Ry estimated scf accuracy < 0.15528689 Ry iteration # 61 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 9.30E-08, avg # of iterations = 10.0 total cpu time spent up to now is 239.5 secs total energy = -52.66905513 Ry Harris-Foulkes estimate = -52.69453311 Ry estimated scf accuracy < 0.09574578 Ry iteration # 62 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 9.30E-08, avg # of iterations = 11.0 total cpu time spent up to now is 242.7 secs total energy = -52.66576245 Ry Harris-Foulkes estimate = -52.67101374 Ry estimated scf accuracy < 0.04043331 Ry iteration # 63 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 9.30E-08, avg # of iterations = 10.0 total cpu time spent up to now is 246.1 secs total energy = -52.66174624 Ry Harris-Foulkes estimate = -52.66591893 Ry estimated scf accuracy < 0.02952889 Ry iteration # 64 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 9.30E-08, avg # of iterations = 10.0 total cpu time spent up to now is 249.9 secs total energy = -52.66066413 Ry Harris-Foulkes estimate = -52.66192747 Ry estimated scf accuracy < 0.01928626 Ry iteration # 65 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 9.30E-08, avg # of iterations = 4.0 negative rho (up, down): 3.336E-03 0.000E+00 total cpu time spent up to now is 253.8 secs total energy = -52.65152437 Ry Harris-Foulkes estimate = -52.66069146 Ry estimated scf accuracy < 0.01592530 Ry iteration # 66 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 9.30E-08, avg # of iterations = 18.0 total cpu time spent up to now is 257.1 secs total energy = -52.60886775 Ry Harris-Foulkes estimate = -52.71131629 Ry estimated scf accuracy < 1.57034712 Ry iteration # 67 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 9.30E-08, avg # of iterations = 9.0 total cpu time spent up to now is 261.1 secs total energy = -52.60174237 Ry Harris-Foulkes estimate = -52.61084475 Ry estimated scf accuracy < 1.34414174 Ry iteration # 68 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 9.30E-08, avg # of iterations = 4.0 total cpu time spent up to now is 265.0 secs total energy = -52.59872572 Ry Harris-Foulkes estimate = -52.60176647 Ry estimated scf accuracy < 1.32809125 Ry iteration # 69 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 9.30E-08, avg # of iterations = 5.0 negative rho (up, down): 3.094E-08 0.000E+00 total cpu time spent up to now is 268.3 secs total energy = -52.59505091 Ry Harris-Foulkes estimate = -52.59873625 Ry estimated scf accuracy < 1.32501739 Ry iteration # 70 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 9.30E-08, avg # of iterations = 4.0 negative rho (up, down): 9.573E-08 0.000E+00 total cpu time spent up to now is 271.2 secs total energy = -52.59282974 Ry Harris-Foulkes estimate = -52.59505800 Ry estimated scf accuracy < 1.31978609 Ry iteration # 71 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 9.30E-08, avg # of iterations = 4.0 negative rho (up, down): 1.875E-07 0.000E+00 total cpu time spent up to now is 274.7 secs total energy = -52.58644330 Ry Harris-Foulkes estimate = -52.59283450 Ry estimated scf accuracy < 1.31736546 Ry iteration # 72 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 9.30E-08, avg # of iterations = 4.0 negative rho (up, down): 4.557E-07 0.000E+00 total cpu time spent up to now is 278.4 secs total energy = -52.58894119 Ry Harris-Foulkes estimate = -52.58645249 Ry estimated scf accuracy < 1.30542288 Ry iteration # 73 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 9.30E-08, avg # of iterations = 4.0 negative rho (up, down): 1.410E-06 0.000E+00 total cpu time spent up to now is 282.0 secs total energy = -52.59550154 Ry Harris-Foulkes estimate = -52.58894641 Ry estimated scf accuracy < 1.31240547 Ry iteration # 74 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 9.30E-08, avg # of iterations = 4.0 negative rho (up, down): 3.504E-03 0.000E+00 total cpu time spent up to now is 285.5 secs total energy = -51.68334520 Ry Harris-Foulkes estimate = -52.59551328 Ry estimated scf accuracy < 1.32837347 Ry iteration # 75 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 9.30E-08, avg # of iterations = 8.0 negative rho (up, down): 4.547E-06 0.000E+00 total cpu time spent up to now is 288.6 secs total energy = -52.96508080 Ry Harris-Foulkes estimate = -53.52042397 Ry estimated scf accuracy < 1.78478080 Ry iteration # 76 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 9.30E-08, avg # of iterations = 11.0 total cpu time spent up to now is 292.5 secs total energy = -52.75059192 Ry Harris-Foulkes estimate = -53.00525768 Ry estimated scf accuracy < 0.75941336 Ry iteration # 77 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 9.30E-08, avg # of iterations = 9.0 total cpu time spent up to now is 296.2 secs total energy = -52.71755523 Ry Harris-Foulkes estimate = -52.77265589 Ry estimated scf accuracy < 0.26878954 Ry iteration # 78 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 9.30E-08, avg # of iterations = 10.0 total cpu time spent up to now is 300.3 secs total energy = -52.66900597 Ry Harris-Foulkes estimate = -52.72024030 Ry estimated scf accuracy < 0.15432402 Ry iteration # 79 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 9.30E-08, avg # of iterations = 11.0 total cpu time spent up to now is 303.9 secs total energy = -52.66323383 Ry Harris-Foulkes estimate = -52.67386966 Ry estimated scf accuracy < 0.04836208 Ry iteration # 80 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 9.30E-08, avg # of iterations = 11.0 total cpu time spent up to now is 307.6 secs total energy = -52.66630414 Ry Harris-Foulkes estimate = -52.66399225 Ry estimated scf accuracy < 0.02325330 Ry iteration # 81 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 9.30E-08, avg # of iterations = 6.0 total cpu time spent up to now is 311.8 secs total energy = -52.66384584 Ry Harris-Foulkes estimate = -52.66639307 Ry estimated scf accuracy < 0.03042997 Ry iteration # 82 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 9.30E-08, avg # of iterations = 6.0 total cpu time spent up to now is 315.7 secs total energy = -52.66239775 Ry Harris-Foulkes estimate = -52.66390148 Ry estimated scf accuracy < 0.02437638 Ry iteration # 83 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 9.30E-08, avg # of iterations = 6.0 negative rho (up, down): 8.561E-04 0.000E+00 total cpu time spent up to now is 319.6 secs total energy = -52.65005741 Ry Harris-Foulkes estimate = -52.66241971 Ry estimated scf accuracy < 0.02106854 Ry iteration # 84 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 9.30E-08, avg # of iterations = 18.0 total cpu time spent up to now is 323.2 secs total energy = -52.60370620 Ry Harris-Foulkes estimate = -52.72117454 Ry estimated scf accuracy < 1.59119555 Ry iteration # 85 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 9.30E-08, avg # of iterations = 9.0 total cpu time spent up to now is 327.2 secs total energy = -52.60496118 Ry Harris-Foulkes estimate = -52.60641358 Ry estimated scf accuracy < 1.33440518 Ry iteration # 86 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 9.30E-08, avg # of iterations = 5.0 total cpu time spent up to now is 331.3 secs total energy = -52.57376281 Ry Harris-Foulkes estimate = -52.60498634 Ry estimated scf accuracy < 1.33510740 Ry iteration # 87 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 9.30E-08, avg # of iterations = 18.0 total cpu time spent up to now is 334.9 secs total energy = -52.66289579 Ry Harris-Foulkes estimate = -52.66423298 Ry estimated scf accuracy < 0.02447846 Ry iteration # 88 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 9.30E-08, avg # of iterations = 5.0 total cpu time spent up to now is 341.6 secs total energy = -52.66315722 Ry Harris-Foulkes estimate = -52.66291723 Ry estimated scf accuracy < 0.02110362 Ry iteration # 89 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 9.30E-08, avg # of iterations = 3.0 total cpu time spent up to now is 345.6 secs total energy = -52.66289063 Ry Harris-Foulkes estimate = -52.66315875 Ry estimated scf accuracy < 0.02191564 Ry iteration # 90 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 9.30E-08, avg # of iterations = 2.0 total cpu time spent up to now is 349.8 secs total energy = -52.66261813 Ry Harris-Foulkes estimate = -52.66289104 Ry estimated scf accuracy < 0.02151699 Ry iteration # 91 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 9.30E-08, avg # of iterations = 2.0 total cpu time spent up to now is 353.7 secs total energy = -52.66221210 Ry Harris-Foulkes estimate = -52.66261874 Ry estimated scf accuracy < 0.02100540 Ry iteration # 92 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 9.30E-08, avg # of iterations = 2.0 total cpu time spent up to now is 356.6 secs total energy = -52.66214189 Ry Harris-Foulkes estimate = -52.66221354 Ry estimated scf accuracy < 0.02016882 Ry iteration # 93 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 9.30E-08, avg # of iterations = 1.0 total cpu time spent up to now is 360.2 secs total energy = -52.66212112 Ry Harris-Foulkes estimate = -52.66214198 Ry estimated scf accuracy < 0.02017109 Ry iteration # 94 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 9.30E-08, avg # of iterations = 1.0 total cpu time spent up to now is 366.8 secs total energy = -52.66110365 Ry Harris-Foulkes estimate = -52.66212118 Ry estimated scf accuracy < 0.02025256 Ry iteration # 95 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 9.30E-08, avg # of iterations = 6.0 negative rho (up, down): 7.326E-04 0.000E+00 total cpu time spent up to now is 370.5 secs total energy = -52.65157394 Ry Harris-Foulkes estimate = -52.66111706 Ry estimated scf accuracy < 0.01782242 Ry iteration # 96 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 9.30E-08, avg # of iterations = 18.0 total cpu time spent up to now is 374.4 secs total energy = -52.59204552 Ry Harris-Foulkes estimate = -52.70923257 Ry estimated scf accuracy < 1.55725185 Ry iteration # 97 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 9.30E-08, avg # of iterations = 9.0 total cpu time spent up to now is 377.4 secs total energy = -52.59880248 Ry Harris-Foulkes estimate = -52.59488669 Ry estimated scf accuracy < 1.30824483 Ry iteration # 98 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 9.30E-08, avg # of iterations = 6.0 total cpu time spent up to now is 381.2 secs total energy = -52.58882451 Ry Harris-Foulkes estimate = -52.59887709 Ry estimated scf accuracy < 1.32044287 Ry iteration # 99 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 9.30E-08, avg # of iterations = 4.0 total cpu time spent up to now is 384.2 secs total energy = -52.58600077 Ry Harris-Foulkes estimate = -52.58884691 Ry estimated scf accuracy < 1.30238898 Ry iteration #100 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 9.30E-08, avg # of iterations = 4.0 total cpu time spent up to now is 387.6 secs total energy = -52.58589302 Ry Harris-Foulkes estimate = -52.58600847 Ry estimated scf accuracy < 1.29933597 Ry End of self-consistent calculation convergence NOT achieved after 100 iterations: stopping Writing output data file water.save init_run : 3.33s CPU 4.61s WALL ( 1 calls) electrons : 230.46s CPU 382.15s WALL ( 1 calls) Called by init_run: wfcinit : 0.06s CPU 0.06s WALL ( 1 calls) potinit : 2.29s CPU 3.55s WALL ( 1 calls) Called by electrons: c_bands : 17.95s CPU 18.15s WALL ( 100 calls) sum_band : 15.71s CPU 15.84s WALL ( 100 calls) v_of_rho : 183.33s CPU 335.43s WALL ( 101 calls) v_h : 1.52s CPU 5.78s WALL ( 101 calls) v_xc : 181.80s CPU 329.64s WALL ( 101 calls) newd : 9.03s CPU 9.08s WALL ( 101 calls) mix_rho : 4.43s CPU 4.47s WALL ( 100 calls) Called by c_bands: init_us_2 : 0.38s CPU 0.38s WALL ( 201 calls) regterg : 17.28s CPU 17.36s WALL ( 100 calls) Called by sum_band: sum_band:bec : 0.00s CPU 0.00s WALL ( 100 calls) addusdens : 9.50s CPU 9.57s WALL ( 100 calls) Called by *egterg: h_psi : 15.22s CPU 15.30s WALL ( 770 calls) s_psi : 0.31s CPU 0.31s WALL ( 770 calls) g_psi : 0.28s CPU 0.27s WALL ( 669 calls) rdiaghg : 0.12s CPU 0.14s WALL ( 769 calls) regterg:over : 0.45s CPU 0.44s WALL ( 669 calls) regterg:upda : 0.37s CPU 0.36s WALL ( 669 calls) regterg:last : 0.24s CPU 0.24s WALL ( 156 calls) Called by h_psi: h_psi:vloc : 14.48s CPU 14.56s WALL ( 770 calls) h_psi:vnl : 0.70s CPU 0.70s WALL ( 770 calls) add_vuspsi : 0.32s CPU 0.33s WALL ( 770 calls) General routines calbec : 0.45s CPU 0.44s WALL ( 870 calls) fft : 53.46s CPU 60.81s WALL ( 5956 calls) ffts : 0.75s CPU 0.75s WALL ( 201 calls) fftw : 11.92s CPU 11.97s WALL ( 4128 calls) interpolate : 3.13s CPU 3.14s WALL ( 201 calls) davcio : 0.00s CPU 0.01s WALL ( 19 calls) Parallel routines fft_scatter : 15.38s CPU 18.27s WALL ( 10285 calls) PWSCF : 3m54.04s CPU 6m27.81s WALL This run was terminated on: 11:25:13 16Oct2014 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=