Program PWSCF v.6.1 (svn rev. 13369) starts on 20Apr2017 at 12:37:29 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 Serial version 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 = PBE ( 1 4 3 4 0 0) Any further DFT definition will be discarded Please, verify this is what you really want file C.pbe-rrkjus.UPF: wavefunction(s) 2S 2P renormalized G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 1483 1483 367 145041 145041 18151 bravais-lattice index = 0 lattice parameter (alat) = 9.4561 a.u. unit-cell volume = 2310.0088 (a.u.)^3 number of atoms/cell = 17 number of atomic types = 2 number of electrons = 131.00 number of Kohn-Sham states= 79 kinetic-energy cutoff = 60.0000 Ry charge density cutoff = 240.0000 Ry convergence threshold = 1.0E-06 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) nstep = 50 celldm(1)= 9.456076 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) = ( 0.500000 -0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 3.154642 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( -0.000000 -1.154701 -0.000000 ) b(3) = ( -0.000000 -0.000000 0.316993 ) PseudoPot. # 1 for Ag read from file: ./Ag.pbe-d-rrkjus.UPF MD5 check sum: a803b9d7d63641d413c5e0e7f96cb77f Pseudo is Ultrasoft, Zval = 11.0 Generated by new atomic code, or converted to UPF format Using radial grid of 1495 points, 3 beta functions with: l(1) = 1 l(2) = 2 l(3) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for C read from file: ./C.pbe-rrkjus.UPF MD5 check sum: 00fb224312de0c5b6853bd333518df6f Pseudo is Ultrasoft, Zval = 4.0 Generated by new atomic code, or converted to UPF format Using radial grid of 627 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 Ag 11.00 107.86800 Ag( 1.00) C 4.00 12.01070 C ( 1.00) 6 Sym. Ops. (no inversion) found ( 3 have fractional translation) Cartesian axes site n. atom positions (alat units) 1 Ag tau( 1) = ( 0.6666667 0.0000000 0.4714045 ) 2 Ag tau( 2) = ( 0.1666667 -0.2886751 0.4714045 ) 3 Ag tau( 3) = ( 0.6666667 -0.5773503 0.4714045 ) 4 Ag tau( 4) = ( 0.3333333 0.0000000 0.9428090 ) 5 Ag tau( 5) = ( 0.8333333 -0.2886751 0.9428090 ) 6 Ag tau( 6) = ( 0.3333333 -0.5773503 0.9428090 ) 7 Ag tau( 7) = ( 0.0000000 0.0000000 1.4142136 ) 8 Ag tau( 8) = ( 0.5000000 -0.2886751 1.4142136 ) 9 Ag tau( 9) = ( 1.0000000 -0.5773503 1.4142136 ) 10 C tau( 10) = ( 0.0000000 0.0000000 1.8138986 ) 11 C tau( 11) = ( 0.5000000 0.0000000 1.8138986 ) 12 C tau( 12) = ( 0.5000000 -0.2886751 1.8138986 ) 13 C tau( 13) = ( 1.0000000 -0.2886751 1.8138986 ) 14 C tau( 14) = ( 0.2500000 -0.4330127 1.8138986 ) 15 C tau( 15) = ( 0.7500000 -0.4330127 1.8138986 ) 16 C tau( 16) = ( 0.7500000 -0.7216878 1.8138986 ) 17 C tau( 17) = ( 1.2500000 -0.7216878 1.8138986 ) number of k points= 1 Marzari-Vanderbilt smearing, width (Ry)= 0.0050 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000 Dense grid: 145041 G-vectors FFT dimensions: ( 48, 48, 150) Estimated max dynamical RAM per process > 334.07MB Initial potential from superposition of free atoms starting charge 130.99575, renormalised to 131.00000 Starting wfc are 86 randomized atomic wfcs total cpu time spent up to now is 9.1 secs per-process dynamical memory: 180.0 Mb Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.0 negative rho (up, down): 1.201E-08 0.000E+00 total cpu time spent up to now is 27.2 secs total energy = -742.58825629 Ry Harris-Foulkes estimate = -754.17040021 Ry estimated scf accuracy < 13.28185647 Ry iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 8.0 total cpu time spent up to now is 57.7 secs total energy = -682.42986800 Ry Harris-Foulkes estimate = -850.65766795 Ry estimated scf accuracy < 1866.74567468 Ry iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.0 negative rho (up, down): 1.491E-08 0.000E+00 total cpu time spent up to now is 91.0 secs total energy = -743.02211727 Ry Harris-Foulkes estimate = -759.61590569 Ry estimated scf accuracy < 88.94599889 Ry iteration # 4 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.0 total cpu time spent up to now is 108.0 secs total energy = -752.47463969 Ry Harris-Foulkes estimate = -753.37989356 Ry estimated scf accuracy < 4.17291706 Ry iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.19E-03, avg # of iterations = 3.0 total cpu time spent up to now is 121.8 secs total energy = -752.66968381 Ry Harris-Foulkes estimate = -752.79170000 Ry estimated scf accuracy < 1.34304067 Ry iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-03, avg # of iterations = 2.0 negative rho (up, down): 2.803E-08 0.000E+00 total cpu time spent up to now is 134.5 secs total energy = -752.62962603 Ry Harris-Foulkes estimate = -752.70256382 Ry estimated scf accuracy < 0.77641835 Ry iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.93E-04, avg # of iterations = 1.0 negative rho (up, down): 5.520E-08 0.000E+00 total cpu time spent up to now is 147.0 secs total energy = -752.62585037 Ry Harris-Foulkes estimate = -752.65294012 Ry estimated scf accuracy < 0.24843104 Ry iteration # 8 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.90E-04, avg # of iterations = 4.0 negative rho (up, down): 4.487E-08 0.000E+00 total cpu time spent up to now is 160.3 secs total energy = -752.62240086 Ry Harris-Foulkes estimate = -752.63514634 Ry estimated scf accuracy < 0.06750860 Ry iteration # 9 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.15E-05, avg # of iterations = 6.0 negative rho (up, down): 5.586E-08 0.000E+00 total cpu time spent up to now is 174.3 secs total energy = -752.62028846 Ry Harris-Foulkes estimate = -752.63051177 Ry estimated scf accuracy < 0.13114501 Ry iteration # 10 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.15E-05, avg # of iterations = 1.0 negative rho (up, down): 5.091E-08 0.000E+00 total cpu time spent up to now is 186.9 secs total energy = -752.62401154 Ry Harris-Foulkes estimate = -752.62951266 Ry estimated scf accuracy < 0.05504835 Ry iteration # 11 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.20E-05, avg # of iterations = 1.0 negative rho (up, down): 4.940E-08 0.000E+00 total cpu time spent up to now is 199.5 secs total energy = -752.62492645 Ry Harris-Foulkes estimate = -752.62577765 Ry estimated scf accuracy < 0.00458816 Ry iteration # 12 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.50E-06, avg # of iterations = 8.0 negative rho (up, down): 4.929E-08 0.000E+00 total cpu time spent up to now is 214.8 secs total energy = -752.62523078 Ry Harris-Foulkes estimate = -752.62543147 Ry estimated scf accuracy < 0.00146166 Ry iteration # 13 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-06, avg # of iterations = 2.0 negative rho (up, down): 5.005E-08 0.000E+00 total cpu time spent up to now is 227.5 secs total energy = -752.62533909 Ry Harris-Foulkes estimate = -752.62542147 Ry estimated scf accuracy < 0.00225253 Ry iteration # 14 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-06, avg # of iterations = 1.0 negative rho (up, down): 5.099E-08 0.000E+00 total cpu time spent up to now is 240.1 secs total energy = -752.62535835 Ry Harris-Foulkes estimate = -752.62537043 Ry estimated scf accuracy < 0.00023842 Ry iteration # 15 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.82E-07, avg # of iterations = 1.0 negative rho (up, down): 5.123E-08 0.000E+00 total cpu time spent up to now is 252.6 secs total energy = -752.62536406 Ry Harris-Foulkes estimate = -752.62536429 Ry estimated scf accuracy < 0.00000222 Ry iteration # 16 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.70E-09, avg # of iterations = 4.0 negative rho (up, down): 5.119E-08 0.000E+00 total cpu time spent up to now is 267.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 18151 PWs) bands (ev): -12.5817 -7.7596 -7.4025 -7.4025 -6.5574 -6.2596 -6.2596 -2.9702 -2.0742 -1.9922 -1.2894 -1.2532 -1.1076 -1.1076 -1.0903 -1.0903 -0.9983 -0.8726 -0.8453 -0.8283 -0.8283 -0.6985 -0.6985 -0.4946 -0.4946 -0.3758 -0.2229 -0.2164 -0.1885 -0.1885 0.0037 0.0037 0.0371 0.0371 0.2937 0.2937 0.3630 0.3630 0.3931 0.4264 0.6394 0.6394 0.7288 0.7288 0.8008 0.8103 0.8103 0.8531 1.0405 1.0405 1.1422 1.1422 1.1930 1.2802 1.2802 1.5458 2.1403 2.1403 4.0684 4.0684 4.4834 4.8802 4.9889 4.9889 7.6972 7.6972 7.7172 8.0820 8.1036 8.2451 8.2451 8.5516 8.5516 8.9947 10.2822 10.2822 10.3930 10.4470 10.4636 the Fermi energy is 7.7130 ev ! total energy = -752.62536414 Ry Harris-Foulkes estimate = -752.62536464 Ry estimated scf accuracy < 0.00000055 Ry The total energy is the sum of the following terms: one-electron contribution = -2695.07790579 Ry hartree contribution = 1433.09465111 Ry xc contribution = -133.29129289 Ry ewald contribution = 642.65390232 Ry smearing contrib. (-TS) = -0.00471889 Ry convergence has been achieved in 16 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = -0.00177097 0.00306740 -0.04358340 atom 2 type 1 force = -0.00177097 -0.00306740 -0.04358340 atom 3 type 1 force = 0.00354193 -0.00000000 -0.04358340 atom 4 type 1 force = 0.00938552 0.01625621 0.02615258 atom 5 type 1 force = 0.00938552 -0.01625621 0.02615258 atom 6 type 1 force = -0.01877105 0.00000000 0.02615258 atom 7 type 1 force = 0.00000000 0.00000000 -0.17151789 atom 8 type 1 force = -0.00000000 0.00000000 -0.17151789 atom 9 type 1 force = 0.00000000 0.00000000 -0.07921716 atom 10 type 2 force = 0.00000000 0.00000000 0.12178762 atom 11 type 2 force = -0.00684366 0.00160849 0.03849502 atom 12 type 2 force = 0.00000000 0.00000000 0.12178762 atom 13 type 2 force = -0.00684366 -0.00160849 0.03849502 atom 14 type 2 force = 0.00202884 -0.00673103 0.03849502 atom 15 type 2 force = 0.00481482 0.00512254 0.03849502 atom 16 type 2 force = 0.00481482 -0.00512254 0.03849502 atom 17 type 2 force = 0.00202884 0.00673103 0.03849502 Total force = 0.335871 Total SCF correction = 0.004057 BFGS Geometry Optimization number of scf cycles = 1 number of bfgs steps = 0 energy new = -752.6253641412 Ry new trust radius = 0.1715178853 bohr new conv_thr = 0.0000010000 Ry ATOMIC_POSITIONS (crystal) Ag 0.666666667 -0.000374567 0.147970982 Ag -0.000374567 0.333707900 0.147970982 Ag 0.333707900 0.666666667 0.147970982 Ag 0.335318411 -0.001985078 0.299740736 Ag 0.666666667 0.335318411 0.299740736 Ag -0.001985078 0.666666667 0.299740736 Ag 0.000000000 -0.000000000 0.442546304 Ag 0.333333333 0.333333333 0.442546304 Ag 0.666666667 0.666666667 0.445640473 C 0.000000000 -0.000000000 0.579076124 C 0.499374476 -0.000196416 0.576283932 C 0.333333333 0.333333333 0.579076124 C 0.832511394 0.333529749 0.576283932 C -0.000196416 0.500821940 0.576283932 C 0.500821940 0.499374476 0.576283932 C 0.333529749 0.833958857 0.576283932 C 0.833958857 0.832511394 0.576283932 Writing output data file pwscf.save NEW-OLD atomic charge density approx. for the potential negative rho (up, down): 2.130E-06 0.000E+00 total cpu time spent up to now is 275.9 secs per-process dynamical memory: 132.7 Mb Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 7.0 negative rho (up, down): 1.388E-08 0.000E+00 total cpu time spent up to now is 312.3 secs total energy = -752.66189953 Ry Harris-Foulkes estimate = -752.70430665 Ry estimated scf accuracy < 0.05229819 Ry iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.99E-05, avg # of iterations = 4.0 negative rho (up, down): 1.149E-08 0.000E+00 total cpu time spent up to now is 332.7 secs total energy = -752.61858814 Ry Harris-Foulkes estimate = -752.96915983 Ry estimated scf accuracy < 2.12092512 Ry iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.99E-05, avg # of iterations = 4.0 negative rho (up, down): 1.334E-08 0.000E+00 total cpu time spent up to now is 351.4 secs total energy = -752.69422943 Ry Harris-Foulkes estimate = -752.70622653 Ry estimated scf accuracy < 0.10815662 Ry iteration # 4 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.99E-05, avg # of iterations = 3.0 negative rho (up, down): 1.437E-08 0.000E+00 total cpu time spent up to now is 365.1 secs total energy = -752.69942114 Ry Harris-Foulkes estimate = -752.70129662 Ry estimated scf accuracy < 0.00554616 Ry iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.23E-06, avg # of iterations = 4.0 negative rho (up, down): 1.465E-08 0.000E+00 total cpu time spent up to now is 380.1 secs total energy = -752.70015643 Ry Harris-Foulkes estimate = -752.70110541 Ry estimated scf accuracy < 0.01178911 Ry iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.23E-06, avg # of iterations = 2.0 negative rho (up, down): 1.521E-08 0.000E+00 total cpu time spent up to now is 392.8 secs total energy = -752.70047988 Ry Harris-Foulkes estimate = -752.70054396 Ry estimated scf accuracy < 0.00042369 Ry iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.23E-07, avg # of iterations = 3.0 negative rho (up, down): 1.567E-08 0.000E+00 total cpu time spent up to now is 406.0 secs total energy = -752.70050821 Ry Harris-Foulkes estimate = -752.70053308 Ry estimated scf accuracy < 0.00020491 Ry iteration # 8 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-07, avg # of iterations = 1.0 negative rho (up, down): 1.564E-08 0.000E+00 total cpu time spent up to now is 418.6 secs total energy = -752.70051022 Ry Harris-Foulkes estimate = -752.70053320 Ry estimated scf accuracy < 0.00025084 Ry iteration # 9 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-07, avg # of iterations = 1.0 negative rho (up, down): 1.581E-08 0.000E+00 total cpu time spent up to now is 431.2 secs total energy = -752.70051871 Ry Harris-Foulkes estimate = -752.70053156 Ry estimated scf accuracy < 0.00019327 Ry iteration # 10 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.48E-07, avg # of iterations = 1.0 negative rho (up, down): 1.582E-08 0.000E+00 total cpu time spent up to now is 443.8 secs total energy = -752.70052663 Ry Harris-Foulkes estimate = -752.70052756 Ry estimated scf accuracy < 0.00002918 Ry iteration # 11 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.23E-08, avg # of iterations = 1.0 negative rho (up, down): 1.581E-08 0.000E+00 total cpu time spent up to now is 456.4 secs total energy = -752.70052675 Ry Harris-Foulkes estimate = -752.70052694 Ry estimated scf accuracy < 0.00000382 Ry iteration # 12 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.92E-09, avg # of iterations = 1.0 negative rho (up, down): 1.581E-08 0.000E+00 total cpu time spent up to now is 468.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 18151 PWs) bands (ev): -12.4090 -7.4658 -7.2511 -7.2511 -6.3657 -6.0630 -6.0630 -2.9440 -1.9769 -1.9369 -1.2170 -1.1480 -1.1128 -1.1128 -1.0458 -1.0458 -0.9416 -0.8650 -0.8532 -0.8021 -0.8021 -0.6466 -0.6466 -0.4230 -0.4230 -0.2800 -0.1675 -0.1552 -0.1527 -0.1527 0.0260 0.0260 0.1790 0.1790 0.3621 0.3621 0.4280 0.4280 0.4354 0.4569 0.6092 0.6092 0.7667 0.7667 0.8731 0.8747 0.8747 1.0803 1.0803 1.1340 1.1866 1.2268 1.2268 1.3641 1.3641 1.5998 2.0143 2.0143 4.1240 4.1240 4.4891 4.7350 4.9143 4.9143 7.7113 7.7113 7.7417 8.1302 8.1620 8.3154 8.3154 8.6150 8.6150 8.7256 10.2177 10.2177 10.3498 10.4508 10.4694 the Fermi energy is 7.7302 ev ! total energy = -752.70052684 Ry Harris-Foulkes estimate = -752.70052685 Ry estimated scf accuracy < 0.00000002 Ry The total energy is the sum of the following terms: one-electron contribution = -2672.61916740 Ry hartree contribution = 1422.06539611 Ry xc contribution = -133.17199407 Ry ewald contribution = 631.02970990 Ry smearing contrib. (-TS) = -0.00447137 Ry convergence has been achieved in 12 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = -0.00147135 0.00254845 -0.03743722 atom 2 type 1 force = -0.00147135 -0.00254845 -0.03743722 atom 3 type 1 force = 0.00294270 -0.00000000 -0.03743722 atom 4 type 1 force = 0.00937513 0.01623821 0.00331574 atom 5 type 1 force = 0.00937513 -0.01623821 0.00331574 atom 6 type 1 force = -0.01875027 0.00000000 0.00331574 atom 7 type 1 force = 0.00000000 0.00000000 -0.04907563 atom 8 type 1 force = 0.00000000 -0.00000000 -0.04907563 atom 9 type 1 force = 0.00000000 0.00000000 -0.04304490 atom 10 type 2 force = 0.00000000 0.00000000 0.04564578 atom 11 type 2 force = 0.00362924 -0.01371579 0.02537817 atom 12 type 2 force = 0.00000000 0.00000000 0.04564578 atom 13 type 2 force = 0.00362924 0.01371579 0.02537817 atom 14 type 2 force = 0.01006360 0.01000091 0.02537817 atom 15 type 2 force = -0.01369284 0.00371488 0.02537817 atom 16 type 2 force = -0.01369284 -0.00371488 0.02537817 atom 17 type 2 force = 0.01006360 -0.01000091 0.02537817 Total force = 0.145695 Total SCF correction = 0.000438 number of scf cycles = 2 number of bfgs steps = 1 energy old = -752.6253641412 Ry energy new = -752.7005268363 Ry CASE: energy _new < energy _old new trust radius = 0.0982561258 bohr new conv_thr = 0.0000004908 Ry ATOMIC_POSITIONS (crystal) Ag 0.666666667 -0.000919713 0.145777921 Ag -0.000919713 0.334253046 0.145777921 Ag 0.334253046 0.666666667 0.145777921 Ag 0.338748093 -0.005414760 0.300016624 Ag 0.666666667 0.338748093 0.300016624 Ag -0.005414760 0.666666667 0.300016624 Ag 0.000000000 -0.000000000 0.439252494 Ag 0.333333333 0.333333333 0.439252494 Ag 0.666666667 0.666666667 0.443012307 C 0.000000000 -0.000000000 0.582001487 C 0.498571127 0.002495838 0.577803361 C 0.333333333 0.333333333 0.582001487 C 0.834400298 0.330837496 0.577803361 C 0.002495838 0.498933035 0.577803361 C 0.498933035 0.498571127 0.577803361 C 0.330837496 0.834762206 0.577803361 C 0.834762206 0.834400298 0.577803361 Writing output data file pwscf.save NEW-OLD atomic charge density approx. for the potential negative rho (up, down): 1.061E-08 0.000E+00 total cpu time spent up to now is 477.5 secs per-process dynamical memory: 132.7 Mb Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 6.0 negative rho (up, down): 1.057E-08 0.000E+00 total cpu time spent up to now is 511.0 secs total energy = -752.71384044 Ry Harris-Foulkes estimate = -752.73090243 Ry estimated scf accuracy < 0.02323566 Ry iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.77E-05, avg # of iterations = 4.0 total cpu time spent up to now is 531.5 secs total energy = -752.66535161 Ry Harris-Foulkes estimate = -752.84748174 Ry estimated scf accuracy < 1.44278999 Ry iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.77E-05, avg # of iterations = 4.0 negative rho (up, down): 1.013E-08 0.000E+00 total cpu time spent up to now is 549.7 secs total energy = -752.72439486 Ry Harris-Foulkes estimate = -752.73065759 Ry estimated scf accuracy < 0.01974022 Ry iteration # 4 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.51E-05, avg # of iterations = 3.0 negative rho (up, down): 1.087E-08 0.000E+00 total cpu time spent up to now is 563.7 secs total energy = -752.72618178 Ry Harris-Foulkes estimate = -752.72889367 Ry estimated scf accuracy < 0.01240774 Ry iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.47E-06, avg # of iterations = 3.0 negative rho (up, down): 1.176E-08 0.000E+00 total cpu time spent up to now is 577.7 secs total energy = -752.72759502 Ry Harris-Foulkes estimate = -752.72822282 Ry estimated scf accuracy < 0.00342869 Ry iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.62E-06, avg # of iterations = 2.0 negative rho (up, down): 1.210E-08 0.000E+00 total cpu time spent up to now is 590.8 secs total energy = -752.72779808 Ry Harris-Foulkes estimate = -752.72794862 Ry estimated scf accuracy < 0.00070063 Ry iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.35E-07, avg # of iterations = 3.0 negative rho (up, down): 1.253E-08 0.000E+00 total cpu time spent up to now is 604.2 secs total energy = -752.72786842 Ry Harris-Foulkes estimate = -752.72790751 Ry estimated scf accuracy < 0.00036564 Ry iteration # 8 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.79E-07, avg # of iterations = 1.0 negative rho (up, down): 1.287E-08 0.000E+00 total cpu time spent up to now is 616.7 secs total energy = -752.72788702 Ry Harris-Foulkes estimate = -752.72788896 Ry estimated scf accuracy < 0.00001028 Ry iteration # 9 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.85E-09, avg # of iterations = 3.0 negative rho (up, down): 1.292E-08 0.000E+00 total cpu time spent up to now is 630.6 secs total energy = -752.72788833 Ry Harris-Foulkes estimate = -752.72788858 Ry estimated scf accuracy < 0.00000132 Ry iteration # 10 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-09, avg # of iterations = 2.0 negative rho (up, down): 1.299E-08 0.000E+00 total cpu time spent up to now is 643.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 18151 PWs) bands (ev): -12.2974 -7.4983 -7.0435 -7.0435 -6.1662 -5.9821 -5.9821 -2.8927 -1.8976 -1.8744 -1.1729 -1.1137 -1.1137 -1.0200 -0.9895 -0.9895 -0.9237 -0.8525 -0.8030 -0.7288 -0.7288 -0.5803 -0.5803 -0.3581 -0.3581 -0.2093 -0.1295 -0.1295 -0.1194 -0.0994 0.0484 0.0484 0.1782 0.1782 0.3828 0.3828 0.4413 0.5075 0.5303 0.5303 0.5905 0.5905 0.8248 0.8248 0.9272 0.9272 1.1037 1.1126 1.1126 1.2029 1.2563 1.2935 1.2935 1.4335 1.4335 1.6206 1.9348 1.9348 4.1731 4.1731 4.4808 4.5686 4.9436 4.9436 7.7306 7.7306 7.8011 8.1451 8.2850 8.3883 8.3883 8.5127 8.6588 8.6588 10.1772 10.1772 10.2985 10.4369 10.4929 the Fermi energy is 7.7584 ev ! total energy = -752.72788838 Ry Harris-Foulkes estimate = -752.72788848 Ry estimated scf accuracy < 0.00000012 Ry The total energy is the sum of the following terms: one-electron contribution = -2634.11491303 Ry hartree contribution = 1402.98995048 Ry xc contribution = -133.09739303 Ry ewald contribution = 611.49754231 Ry smearing contrib. (-TS) = -0.00307510 Ry convergence has been achieved in 10 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = -0.00086884 0.00150487 -0.03041712 atom 2 type 1 force = -0.00086884 -0.00150487 -0.03041712 atom 3 type 1 force = 0.00173767 -0.00000000 -0.03041712 atom 4 type 1 force = 0.00684323 0.01185282 -0.01425411 atom 5 type 1 force = 0.00684323 -0.01185282 -0.01425411 atom 6 type 1 force = -0.01368646 0.00000000 -0.01425411 atom 7 type 1 force = 0.00000000 -0.00000000 0.00591625 atom 8 type 1 force = 0.00000000 0.00000000 0.00591625 atom 9 type 1 force = 0.00000000 0.00000000 -0.01337271 atom 10 type 2 force = 0.00000000 0.00000000 0.02180663 atom 11 type 2 force = -0.00389205 -0.00868691 0.01532344 atom 12 type 2 force = 0.00000000 0.00000000 0.02180663 atom 13 type 2 force = -0.00389205 0.00868691 0.01532344 atom 14 type 2 force = 0.00946910 0.00097284 0.01532344 atom 15 type 2 force = -0.00557706 0.00771406 0.01532344 atom 16 type 2 force = -0.00557706 -0.00771406 0.01532344 atom 17 type 2 force = 0.00946910 -0.00097284 0.01532344 Total force = 0.084312 Total SCF correction = 0.001440 number of scf cycles = 3 number of bfgs steps = 2 energy old = -752.7005268363 Ry energy new = -752.7278883751 Ry CASE: energy _new < energy _old new trust radius = 0.0845960764 bohr new conv_thr = 0.0000003042 Ry ATOMIC_POSITIONS (crystal) Ag 0.666666667 -0.001485543 0.143034946 Ag -0.001485543 0.334818876 0.143034946 Ag 0.334818876 0.666666667 0.143034946 Ag 0.342756944 -0.009423611 0.299418421 Ag 0.666666667 0.342756944 0.299418421 Ag -0.009423611 0.666666667 0.299418421 Ag 0.000000000 0.000000000 0.437650658 Ag 0.333333333 0.333333333 0.437650658 Ag 0.666666667 0.666666667 0.440926943 C 0.000000000 -0.000000000 0.584837375 C 0.496599981 0.005322277 0.579410160 C 0.333333333 0.333333333 0.584837375 C 0.835255591 0.328011057 0.579410160 C 0.005322277 0.498077742 0.579410160 C 0.498077742 0.496599981 0.579410160 C 0.328011057 0.836733352 0.579410160 C 0.836733352 0.835255591 0.579410160 Writing output data file pwscf.save NEW-OLD atomic charge density approx. for the potential total cpu time spent up to now is 651.3 secs per-process dynamical memory: 132.7 Mb Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 6.0 total cpu time spent up to now is 683.8 secs total energy = -752.73749069 Ry Harris-Foulkes estimate = -752.74288524 Ry estimated scf accuracy < 0.00838541 Ry iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.40E-06, avg # of iterations = 3.0 total cpu time spent up to now is 701.6 secs total energy = -752.72837818 Ry Harris-Foulkes estimate = -752.74651494 Ry estimated scf accuracy < 0.08453120 Ry iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.40E-06, avg # of iterations = 4.0 total cpu time spent up to now is 718.5 secs total energy = -752.72498124 Ry Harris-Foulkes estimate = -752.75167435 Ry estimated scf accuracy < 0.37128419 Ry iteration # 4 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.40E-06, avg # of iterations = 4.0 total cpu time spent up to now is 733.8 secs total energy = -752.74005260 Ry Harris-Foulkes estimate = -752.74105535 Ry estimated scf accuracy < 0.00506899 Ry iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.87E-06, avg # of iterations = 3.0 total cpu time spent up to now is 747.7 secs total energy = -752.74035692 Ry Harris-Foulkes estimate = -752.74094144 Ry estimated scf accuracy < 0.00249773 Ry iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.91E-06, avg # of iterations = 3.0 total cpu time spent up to now is 761.7 secs total energy = -752.74058708 Ry Harris-Foulkes estimate = -752.74065173 Ry estimated scf accuracy < 0.00063685 Ry iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.86E-07, avg # of iterations = 2.0 total cpu time spent up to now is 774.4 secs total energy = -752.74060814 Ry Harris-Foulkes estimate = -752.74061731 Ry estimated scf accuracy < 0.00012742 Ry iteration # 8 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.73E-08, avg # of iterations = 1.0 total cpu time spent up to now is 786.9 secs total energy = -752.74060990 Ry Harris-Foulkes estimate = -752.74061196 Ry estimated scf accuracy < 0.00001593 Ry iteration # 9 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.22E-08, avg # of iterations = 3.0 total cpu time spent up to now is 799.9 secs total energy = -752.74061098 Ry Harris-Foulkes estimate = -752.74061122 Ry estimated scf accuracy < 0.00000050 Ry iteration # 10 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.82E-10, avg # of iterations = 3.0 total cpu time spent up to now is 815.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 18151 PWs) bands (ev): -12.1841 -7.5273 -6.8362 -6.8362 -5.9349 -5.9058 -5.9058 -2.8474 -1.8475 -1.8253 -1.1803 -1.1112 -1.1112 -0.9480 -0.9480 -0.9183 -0.8912 -0.8453 -0.7399 -0.6865 -0.6865 -0.5419 -0.5419 -0.3244 -0.3244 -0.1851 -0.1218 -0.1218 -0.1007 -0.0728 0.0650 0.0650 0.1788 0.1788 0.4039 0.4039 0.4210 0.5316 0.5880 0.5880 0.6248 0.6248 0.8545 0.8545 0.9494 0.9494 1.1202 1.1202 1.2031 1.3236 1.3236 1.3381 1.3401 1.4603 1.4603 1.6353 1.8981 1.8981 4.2586 4.2586 4.4438 4.4865 5.0181 5.0181 7.7510 7.7510 7.8545 8.0908 8.3858 8.4382 8.4382 8.4388 8.6803 8.6803 10.1276 10.1276 10.2552 10.4044 10.4866 the Fermi energy is 7.7823 ev ! total energy = -752.74061111 Ry Harris-Foulkes estimate = -752.74061116 Ry estimated scf accuracy < 0.00000007 Ry The total energy is the sum of the following terms: one-electron contribution = -2579.22798274 Ry hartree contribution = 1375.69829855 Ry xc contribution = -133.03686681 Ry ewald contribution = 583.82810740 Ry smearing contrib. (-TS) = -0.00216751 Ry convergence has been achieved in 10 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = -0.00026556 0.00045996 -0.02617014 atom 2 type 1 force = -0.00026556 -0.00045996 -0.02617014 atom 3 type 1 force = 0.00053112 -0.00000000 -0.02617014 atom 4 type 1 force = 0.00253649 0.00439333 -0.02305487 atom 5 type 1 force = 0.00253649 -0.00439333 -0.02305487 atom 6 type 1 force = -0.00507299 0.00000000 -0.02305487 atom 7 type 1 force = 0.00000000 0.00000000 0.03025291 atom 8 type 1 force = -0.00000000 -0.00000000 0.03025291 atom 9 type 1 force = 0.00000000 0.00000000 0.01421025 atom 10 type 2 force = 0.00000000 0.00000000 0.00311590 atom 11 type 2 force = 0.00318180 0.01624838 0.01112119 atom 12 type 2 force = 0.00000000 0.00000000 0.00311590 atom 13 type 2 force = 0.00318180 -0.01624838 0.01112119 atom 14 type 2 force = -0.01566241 -0.00536867 0.01112119 atom 15 type 2 force = 0.01248061 -0.01087971 0.01112119 atom 16 type 2 force = 0.01248061 0.01087971 0.01112119 atom 17 type 2 force = -0.01566241 0.00536867 0.01112119 Total force = 0.090366 Total SCF correction = 0.000705 number of scf cycles = 4 number of bfgs steps = 3 energy old = -752.7278883751 Ry energy new = -752.7406111069 Ry CASE: energy _new < energy _old new trust radius = 0.0999674551 bohr new conv_thr = 0.0000003025 Ry ATOMIC_POSITIONS (crystal) Ag 0.666666667 -0.002015524 0.139687981 Ag -0.002015524 0.335348857 0.139687981 Ag 0.335348857 0.666666667 0.139687981 Ag 0.346610267 -0.013276934 0.298033188 Ag 0.666666667 0.346610267 0.298033188 Ag -0.013276934 0.666666667 0.298033188 Ag 0.000000000 -0.000000000 0.437320386 Ag 0.333333333 0.333333333 0.437320386 Ag 0.666666667 0.666666667 0.439790414 C 0.000000000 -0.000000000 0.587383730 C 0.497127732 0.004626567 0.581226987 C 0.333333333 0.333333333 0.587383730 C 0.835087633 0.328706766 0.581226987 C 0.004626567 0.498245701 0.581226987 C 0.498245701 0.497127732 0.581226987 C 0.328706766 0.836205601 0.581226987 C 0.836205601 0.835087633 0.581226987 Writing output data file pwscf.save NEW-OLD atomic charge density approx. for the potential total cpu time spent up to now is 823.1 secs per-process dynamical memory: 132.7 Mb Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 6.0 total cpu time spent up to now is 855.2 secs total energy = -752.74581465 Ry Harris-Foulkes estimate = -752.75621943 Ry estimated scf accuracy < 0.01646516 Ry iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.26E-05, avg # of iterations = 4.0 total cpu time spent up to now is 871.3 secs total energy = -752.71351198 Ry Harris-Foulkes estimate = -752.77798921 Ry estimated scf accuracy < 0.69009137 Ry iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.26E-05, avg # of iterations = 4.0 total cpu time spent up to now is 887.4 secs total energy = -752.74463856 Ry Harris-Foulkes estimate = -752.76412081 Ry estimated scf accuracy < 0.13522886 Ry iteration # 4 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.26E-05, avg # of iterations = 3.0 total cpu time spent up to now is 903.4 secs total energy = -752.75160340 Ry Harris-Foulkes estimate = -752.75446997 Ry estimated scf accuracy < 0.00835449 Ry iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.38E-06, avg # of iterations = 4.0 total cpu time spent up to now is 918.2 secs total energy = -752.75291750 Ry Harris-Foulkes estimate = -752.75344885 Ry estimated scf accuracy < 0.00252978 Ry iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.93E-06, avg # of iterations = 3.0 total cpu time spent up to now is 931.7 secs total energy = -752.75311731 Ry Harris-Foulkes estimate = -752.75319570 Ry estimated scf accuracy < 0.00076703 Ry iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.86E-07, avg # of iterations = 2.0 total cpu time spent up to now is 944.4 secs total energy = -752.75314782 Ry Harris-Foulkes estimate = -752.75317744 Ry estimated scf accuracy < 0.00009580 Ry iteration # 8 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.31E-08, avg # of iterations = 2.0 total cpu time spent up to now is 957.2 secs total energy = -752.75316128 Ry Harris-Foulkes estimate = -752.75316294 Ry estimated scf accuracy < 0.00000422 Ry iteration # 9 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.23E-09, avg # of iterations = 3.0 total cpu time spent up to now is 973.9 secs total energy = -752.75316234 Ry Harris-Foulkes estimate = -752.75316275 Ry estimated scf accuracy < 0.00000094 Ry iteration # 10 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.19E-10, avg # of iterations = 3.0 total cpu time spent up to now is 988.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 18151 PWs) bands (ev): -12.1030 -7.3808 -6.7905 -6.7905 -5.8587 -5.8255 -5.8255 -2.7969 -1.8168 -1.7775 -1.1835 -1.0757 -1.0757 -0.8930 -0.8930 -0.8499 -0.8220 -0.8209 -0.6717 -0.6599 -0.6599 -0.5058 -0.5058 -0.2938 -0.2938 -0.1840 -0.1040 -0.1040 -0.0850 -0.0480 0.0871 0.0871 0.2079 0.2079 0.4019 0.4489 0.4489 0.5464 0.6089 0.6089 0.6994 0.6994 0.8728 0.8728 0.9540 0.9540 1.1297 1.1297 1.1967 1.3257 1.3257 1.3350 1.3992 1.4648 1.4648 1.6443 1.8901 1.8901 4.3081 4.3081 4.4003 4.5495 5.0151 5.0151 7.7848 7.7848 7.8498 7.9885 8.3756 8.4679 8.4791 8.4791 8.6916 8.6916 10.0881 10.0881 10.2200 10.3705 10.4675 the Fermi energy is 7.8117 ev ! total energy = -752.75316248 Ry Harris-Foulkes estimate = -752.75316257 Ry estimated scf accuracy < 0.00000012 Ry The total energy is the sum of the following terms: one-electron contribution = -2507.63117145 Ry hartree contribution = 1340.00235179 Ry xc contribution = -132.96833850 Ry ewald contribution = 547.84726935 Ry smearing contrib. (-TS) = -0.00327367 Ry convergence has been achieved in 10 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = -0.00027344 0.00047362 -0.02207257 atom 2 type 1 force = -0.00027344 -0.00047362 -0.02207257 atom 3 type 1 force = 0.00054689 -0.00000000 -0.02207257 atom 4 type 1 force = -0.00175364 -0.00303740 -0.02430161 atom 5 type 1 force = -0.00175364 0.00303740 -0.02430161 atom 6 type 1 force = 0.00350729 -0.00000000 -0.02430161 atom 7 type 1 force = 0.00000000 0.00000000 0.03063879 atom 8 type 1 force = 0.00000000 -0.00000000 0.03063879 atom 9 type 1 force = 0.00000000 0.00000000 0.03272555 atom 10 type 2 force = 0.00000000 0.00000000 -0.00363662 atom 11 type 2 force = 0.00171355 0.01423393 0.00873210 atom 12 type 2 force = 0.00000000 0.00000000 -0.00363662 atom 13 type 2 force = 0.00171355 -0.01423393 0.00873210 atom 14 type 2 force = -0.01318372 -0.00563299 0.00873210 atom 15 type 2 force = 0.01147017 -0.00860094 0.00873210 atom 16 type 2 force = 0.01147017 0.00860094 0.00873210 atom 17 type 2 force = -0.01318372 0.00563299 0.00873210 Total force = 0.089088 Total SCF correction = 0.001067 number of scf cycles = 5 number of bfgs steps = 4 energy old = -752.7406111069 Ry energy new = -752.7531624830 Ry CASE: energy _new < energy _old new trust radius = 0.1099642006 bohr new conv_thr = 0.0000003273 Ry ATOMIC_POSITIONS (crystal) Ag 0.666666667 -0.002596249 0.136006284 Ag -0.002596249 0.335929582 0.136006284 Ag 0.335929582 0.666666667 0.136006284 Ag 0.349733239 -0.016399906 0.296219662 Ag 0.666666667 0.349733239 0.296219662 Ag -0.016399906 0.666666667 0.296219662 Ag 0.000000000 -0.000000000 0.437402848 Ag 0.333333333 0.333333333 0.437402848 Ag 0.666666667 0.666666667 0.439562706 C 0.000000000 -0.000000000 0.589812507 C 0.497785864 0.003488660 0.583175470 C 0.333333333 0.333333333 0.589812507 C 0.834607858 0.329844673 0.583175470 C 0.003488660 0.498725476 0.583175470 C 0.498725476 0.497785864 0.583175470 C 0.329844673 0.835547469 0.583175470 C 0.835547469 0.834607858 0.583175470 Writing output data file pwscf.save NEW-OLD atomic charge density approx. for the potential total cpu time spent up to now is 996.3 secs per-process dynamical memory: 132.7 Mb Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 5.0 total cpu time spent up to now is 1028.7 secs total energy = -752.70883109 Ry Harris-Foulkes estimate = -752.77419828 Ry estimated scf accuracy < 0.09476780 Ry iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.23E-05, avg # of iterations = 6.0 total cpu time spent up to now is 1047.4 secs total energy = -752.57865603 Ry Harris-Foulkes estimate = -753.11573663 Ry estimated scf accuracy < 3.95193573 Ry iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.23E-05, avg # of iterations = 6.0 total cpu time spent up to now is 1065.6 secs total energy = -752.73744895 Ry Harris-Foulkes estimate = -752.81174662 Ry estimated scf accuracy < 0.32841753 Ry iteration # 4 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.23E-05, avg # of iterations = 3.0 total cpu time spent up to now is 1080.7 secs total energy = -752.75819097 Ry Harris-Foulkes estimate = -752.77816198 Ry estimated scf accuracy < 0.26170547 Ry iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.23E-05, avg # of iterations = 3.0 total cpu time spent up to now is 1094.1 secs total energy = -752.76608221 Ry Harris-Foulkes estimate = -752.76898274 Ry estimated scf accuracy < 0.01951311 Ry iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.49E-05, avg # of iterations = 3.0 total cpu time spent up to now is 1107.0 secs total energy = -752.76687213 Ry Harris-Foulkes estimate = -752.76729618 Ry estimated scf accuracy < 0.00218305 Ry iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.67E-06, avg # of iterations = 3.0 total cpu time spent up to now is 1120.4 secs total energy = -752.76707476 Ry Harris-Foulkes estimate = -752.76717662 Ry estimated scf accuracy < 0.00080827 Ry iteration # 8 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.17E-07, avg # of iterations = 3.0 total cpu time spent up to now is 1133.6 secs total energy = -752.76712818 Ry Harris-Foulkes estimate = -752.76715124 Ry estimated scf accuracy < 0.00008563 Ry iteration # 9 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.54E-08, avg # of iterations = 3.0 total cpu time spent up to now is 1147.1 secs total energy = -752.76713063 Ry Harris-Foulkes estimate = -752.76714037 Ry estimated scf accuracy < 0.00003854 Ry iteration # 10 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.94E-08, avg # of iterations = 2.0 total cpu time spent up to now is 1160.1 secs total energy = -752.76713681 Ry Harris-Foulkes estimate = -752.76713933 Ry estimated scf accuracy < 0.00002640 Ry iteration # 11 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.02E-08, avg # of iterations = 1.0 total cpu time spent up to now is 1172.6 secs total energy = -752.76713715 Ry Harris-Foulkes estimate = -752.76713766 Ry estimated scf accuracy < 0.00000373 Ry iteration # 12 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.85E-09, avg # of iterations = 2.0 total cpu time spent up to now is 1185.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 18151 PWs) bands (ev): -12.0969 -7.2598 -6.8522 -6.8522 -5.8766 -5.8161 -5.8161 -2.8107 -1.8422 -1.7774 -1.2372 -1.0868 -1.0868 -0.8906 -0.8833 -0.8833 -0.8198 -0.7970 -0.7209 -0.7209 -0.6786 -0.5539 -0.5539 -0.3022 -0.3022 -0.2397 -0.1199 -0.1199 -0.1053 -0.0589 0.0777 0.0777 0.1930 0.1930 0.3401 0.4461 0.4461 0.5062 0.5801 0.5801 0.7100 0.7100 0.8442 0.8442 0.9045 0.9045 1.1017 1.1017 1.1377 1.2102 1.2718 1.2718 1.4003 1.4003 1.4068 1.6136 1.8458 1.8458 4.2832 4.2832 4.3345 4.6089 4.9370 4.9370 7.7581 7.7581 7.7851 7.8479 8.2828 8.4556 8.4556 8.4723 8.6448 8.6448 10.0032 10.0032 10.2072 10.3063 10.4048 the Fermi energy is 7.7753 ev ! total energy = -752.76713740 Ry Harris-Foulkes estimate = -752.76713744 Ry estimated scf accuracy < 0.00000008 Ry The total energy is the sum of the following terms: one-electron contribution = -2427.17050976 Ry hartree contribution = 1299.59046523 Ry xc contribution = -132.88362669 Ry ewald contribution = 507.70143157 Ry smearing contrib. (-TS) = -0.00489776 Ry convergence has been achieved in 12 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00011228 -0.00019448 -0.02336942 atom 2 type 1 force = 0.00011228 0.00019448 -0.02336942 atom 3 type 1 force = -0.00022457 0.00000000 -0.02336942 atom 4 type 1 force = -0.00670876 -0.01161991 -0.02559091 atom 5 type 1 force = -0.00670876 0.01161991 -0.02559091 atom 6 type 1 force = 0.01341751 -0.00000000 -0.02559091 atom 7 type 1 force = -0.00000000 0.00000000 0.01549357 atom 8 type 1 force = 0.00000000 0.00000000 0.01549357 atom 9 type 1 force = 0.00000000 -0.00000000 0.03709143 atom 10 type 2 force = 0.00000000 0.00000000 0.01205556 atom 11 type 2 force = 0.00145986 0.00564275 0.00911522 atom 12 type 2 force = 0.00000000 0.00000000 0.01205556 atom 13 type 2 force = 0.00145986 -0.00564275 0.00911522 atom 14 type 2 force = -0.00561669 -0.00155710 0.00911522 atom 15 type 2 force = 0.00415683 -0.00408565 0.00911522 atom 16 type 2 force = 0.00415683 0.00408565 0.00911522 atom 17 type 2 force = -0.00561669 0.00155710 0.00911522 Total force = 0.083619 Total SCF correction = 0.000733 number of scf cycles = 6 number of bfgs steps = 5 energy old = -752.7531624830 Ry energy new = -752.7671373985 Ry CASE: energy _new < energy _old WARNING: bfgs curvature condition failed, Theta= 0.621 new trust radius = 0.1649463010 bohr new conv_thr = 0.0000003709 Ry ATOMIC_POSITIONS (crystal) Ag 0.666666667 -0.003764714 0.130489259 Ag -0.003764714 0.337098047 0.130489259 Ag 0.337098047 0.666666667 0.130489259 Ag 0.357810932 -0.024477599 0.293211632 Ag 0.666666667 0.357810932 0.293211632 Ag -0.024477599 0.666666667 0.293211632 Ag 0.000000000 0.000000000 0.440279112 Ag 0.333333333 0.333333333 0.440279112 Ag 0.666666667 0.666666667 0.439537877 C 0.000000000 -0.000000000 0.591122827 C 0.501200719 -0.003117707 0.586046607 C 0.333333333 0.333333333 0.591122827 C 0.831416344 0.336451041 0.586046607 C -0.003117707 0.501916989 0.586046607 C 0.501916989 0.501200719 0.586046607 C 0.336451041 0.832132615 0.586046607 C 0.832132615 0.831416344 0.586046607 Writing output data file pwscf.save NEW-OLD atomic charge density approx. for the potential total cpu time spent up to now is 1193.2 secs per-process dynamical memory: 132.7 Mb Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 8.0 total cpu time spent up to now is 1229.3 secs total energy = -752.70065961 Ry Harris-Foulkes estimate = -752.80651701 Ry estimated scf accuracy < 0.14123832 Ry iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-04, avg # of iterations = 7.0 total cpu time spent up to now is 1249.4 secs total energy = -752.57628036 Ry Harris-Foulkes estimate = -753.29494131 Ry estimated scf accuracy < 4.08053410 Ry iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-04, avg # of iterations = 7.0 total cpu time spent up to now is 1267.4 secs total energy = -752.76126770 Ry Harris-Foulkes estimate = -752.79885344 Ry estimated scf accuracy < 0.10741535 Ry iteration # 4 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.20E-05, avg # of iterations = 3.0 total cpu time spent up to now is 1281.2 secs total energy = -752.77565051 Ry Harris-Foulkes estimate = -752.80462985 Ry estimated scf accuracy < 0.57489966 Ry iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.20E-05, avg # of iterations = 2.0 total cpu time spent up to now is 1294.1 secs total energy = -752.78398332 Ry Harris-Foulkes estimate = -752.78965651 Ry estimated scf accuracy < 0.02597585 Ry iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.98E-05, avg # of iterations = 3.0 total cpu time spent up to now is 1307.4 secs total energy = -752.78567116 Ry Harris-Foulkes estimate = -752.78688149 Ry estimated scf accuracy < 0.00912879 Ry iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.97E-06, avg # of iterations = 2.0 total cpu time spent up to now is 1320.0 secs total energy = -752.78610975 Ry Harris-Foulkes estimate = -752.78638046 Ry estimated scf accuracy < 0.00148603 Ry iteration # 8 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-06, avg # of iterations = 3.0 total cpu time spent up to now is 1333.2 secs total energy = -752.78614536 Ry Harris-Foulkes estimate = -752.78628309 Ry estimated scf accuracy < 0.00168222 Ry iteration # 9 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-06, avg # of iterations = 2.0 total cpu time spent up to now is 1346.0 secs total energy = -752.78620975 Ry Harris-Foulkes estimate = -752.78625002 Ry estimated scf accuracy < 0.00059065 Ry iteration # 10 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.51E-07, avg # of iterations = 1.0 total cpu time spent up to now is 1358.5 secs total energy = -752.78622187 Ry Harris-Foulkes estimate = -752.78624067 Ry estimated scf accuracy < 0.00021337 Ry iteration # 11 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.63E-07, avg # of iterations = 1.0 total cpu time spent up to now is 1371.1 secs total energy = -752.78623020 Ry Harris-Foulkes estimate = -752.78624279 Ry estimated scf accuracy < 0.00032959 Ry iteration # 12 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.63E-07, avg # of iterations = 1.0 total cpu time spent up to now is 1383.6 secs total energy = -752.78623614 Ry Harris-Foulkes estimate = -752.78623620 Ry estimated scf accuracy < 0.00000079 Ry iteration # 13 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.06E-10, avg # of iterations = 4.0 total cpu time spent up to now is 1397.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 18151 PWs) bands (ev): -12.3018 -7.2523 -7.2523 -7.0933 -6.2230 -5.9585 -5.9585 -2.7784 -1.8776 -1.7280 -1.2529 -1.0237 -1.0237 -0.9349 -0.8495 -0.8261 -0.8261 -0.7567 -0.7567 -0.6879 -0.6199 -0.5720 -0.5720 -0.2795 -0.2033 -0.2033 -0.0382 -0.0382 -0.0206 0.0308 0.1690 0.1690 0.2432 0.2432 0.3448 0.4256 0.4256 0.5558 0.5967 0.5967 0.6400 0.6527 0.6527 0.7930 0.7930 0.8617 0.8617 1.1077 1.1702 1.1702 1.2545 1.2545 1.3456 1.3549 1.3549 1.6261 1.8362 1.8362 4.0634 4.0634 4.3350 4.6385 4.6385 4.6928 7.6547 7.6954 7.7025 7.7025 7.9231 8.5034 8.5034 8.5547 8.6012 8.6012 9.9299 9.9299 10.2161 10.2989 10.3757 the Fermi energy is 7.6845 ev ! total energy = -752.78623617 Ry Harris-Foulkes estimate = -752.78623622 Ry estimated scf accuracy < 0.00000007 Ry The total energy is the sum of the following terms: one-electron contribution = -2308.60272406 Ry hartree contribution = 1240.08107400 Ry xc contribution = -132.81130314 Ry ewald contribution = 448.55236016 Ry smearing contrib. (-TS) = -0.00564313 Ry convergence has been achieved in 13 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00154198 -0.00267078 -0.02844043 atom 2 type 1 force = 0.00154198 0.00267078 -0.02844043 atom 3 type 1 force = -0.00308395 0.00000000 -0.02844043 atom 4 type 1 force = -0.01190083 -0.02061284 -0.02433049 atom 5 type 1 force = -0.01190083 0.02061284 -0.02433049 atom 6 type 1 force = 0.02380165 -0.00000000 -0.02433049 atom 7 type 1 force = -0.00000000 -0.00000000 -0.00967456 atom 8 type 1 force = -0.00000000 0.00000000 -0.00967456 atom 9 type 1 force = 0.00000000 0.00000000 0.01020598 atom 10 type 2 force = 0.00000000 0.00000000 -0.02432694 atom 11 type 2 force = 0.00287284 -0.00933813 0.03601829 atom 12 type 2 force = 0.00000000 0.00000000 -0.02432694 atom 13 type 2 force = 0.00287284 0.00933813 0.03601829 atom 14 type 2 force = 0.00665064 0.00715701 0.03601829 atom 15 type 2 force = -0.00952347 0.00218111 0.03601829 atom 16 type 2 force = -0.00952347 -0.00218111 0.03601829 atom 17 type 2 force = 0.00665064 -0.00715701 0.03601829 Total force = 0.125547 Total SCF correction = 0.000944 number of scf cycles = 7 number of bfgs steps = 6 energy old = -752.7671373985 Ry energy new = -752.7862361728 Ry CASE: energy _new < energy _old WARNING: info= 30 for Hessian WARNING: bfgs curvature condition failed, Theta= 0.256 uphill step: resetting bfgs history new trust radius = 0.0373198508 bohr new conv_thr = 0.0000003602 Ry ATOMIC_POSITIONS (crystal) Ag 0.666666667 -0.003438579 0.129535859 Ag -0.003438579 0.336771913 0.129535859 Ag 0.336771913 0.666666667 0.129535859 Ag 0.355293857 -0.021960524 0.292396008 Ag 0.666666667 0.355293857 0.292396008 Ag -0.021960524 0.666666667 0.292396008 Ag 0.000000000 0.000000000 0.439954795 Ag 0.333333333 0.333333333 0.439954795 Ag 0.666666667 0.666666667 0.439880009 C 0.000000000 -0.000000000 0.590307323 C 0.500934378 -0.001977410 0.587254038 C 0.333333333 0.333333333 0.590307323 C 0.832290302 0.335310743 0.587254038 C -0.001977410 0.501043031 0.587254038 C 0.501043031 0.500934378 0.587254038 C 0.335310743 0.832398955 0.587254038 C 0.832398955 0.832290302 0.587254038 Writing output data file pwscf.save NEW-OLD atomic charge density approx. for the potential total cpu time spent up to now is 1404.7 secs per-process dynamical memory: 132.7 Mb Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 5.0 total cpu time spent up to now is 1435.1 secs total energy = -752.79741625 Ry Harris-Foulkes estimate = -752.80632473 Ry estimated scf accuracy < 0.01488115 Ry iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-05, avg # of iterations = 3.0 total cpu time spent up to now is 1453.0 secs total energy = -752.77760512 Ry Harris-Foulkes estimate = -752.81775804 Ry estimated scf accuracy < 0.18853122 Ry iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-05, avg # of iterations = 3.0 total cpu time spent up to now is 1469.2 secs total energy = -752.76629072 Ry Harris-Foulkes estimate = -752.84268652 Ry estimated scf accuracy < 1.29527935 Ry iteration # 4 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-05, avg # of iterations = 3.0 total cpu time spent up to now is 1485.3 secs total energy = -752.80270825 Ry Harris-Foulkes estimate = -752.80427907 Ry estimated scf accuracy < 0.00781709 Ry iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.97E-06, avg # of iterations = 2.0 total cpu time spent up to now is 1499.6 secs total energy = -752.80317508 Ry Harris-Foulkes estimate = -752.80344150 Ry estimated scf accuracy < 0.00170080 Ry iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-06, avg # of iterations = 2.0 total cpu time spent up to now is 1512.5 secs total energy = -752.80321906 Ry Harris-Foulkes estimate = -752.80328498 Ry estimated scf accuracy < 0.00049726 Ry iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.80E-07, avg # of iterations = 2.0 total cpu time spent up to now is 1525.5 secs total energy = -752.80321796 Ry Harris-Foulkes estimate = -752.80325291 Ry estimated scf accuracy < 0.00032060 Ry iteration # 8 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.45E-07, avg # of iterations = 2.0 total cpu time spent up to now is 1539.2 secs total energy = -752.80322972 Ry Harris-Foulkes estimate = -752.80323826 Ry estimated scf accuracy < 0.00003157 Ry iteration # 9 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.41E-08, avg # of iterations = 3.0 total cpu time spent up to now is 1553.2 secs total energy = -752.80323398 Ry Harris-Foulkes estimate = -752.80323464 Ry estimated scf accuracy < 0.00000259 Ry iteration # 10 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.97E-09, avg # of iterations = 2.0 total cpu time spent up to now is 1566.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 18151 PWs) bands (ev): -12.3722 -7.2751 -7.2751 -7.2750 -6.2516 -6.0641 -6.0641 -2.8509 -1.9275 -1.7387 -1.2847 -1.0863 -1.0863 -1.0075 -0.9039 -0.9039 -0.9007 -0.8059 -0.8059 -0.8032 -0.7194 -0.6947 -0.6947 -0.3170 -0.2083 -0.2083 -0.0487 -0.0487 -0.0209 0.0247 0.1690 0.1690 0.1846 0.1846 0.3350 0.4100 0.4100 0.5127 0.5368 0.5368 0.5737 0.5737 0.6398 0.7107 0.7107 0.8189 0.8189 1.0631 1.1672 1.1672 1.2301 1.2301 1.2858 1.2858 1.2950 1.5707 1.7784 1.7784 3.9747 3.9747 4.3301 4.5530 4.5977 4.5977 7.5728 7.6529 7.6532 7.6532 7.8637 8.4169 8.4169 8.4451 8.5451 8.5451 9.8687 9.8687 10.2428 10.2843 10.3485 the Fermi energy is 7.6272 ev ! total energy = -752.80323412 Ry Harris-Foulkes estimate = -752.80323434 Ry estimated scf accuracy < 0.00000028 Ry The total energy is the sum of the following terms: one-electron contribution = -2284.69061833 Ry hartree contribution = 1227.84847476 Ry xc contribution = -132.77599868 Ry ewald contribution = 436.81852705 Ry smearing contrib. (-TS) = -0.00361892 Ry convergence has been achieved in 10 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00203418 -0.00352330 -0.03435410 atom 2 type 1 force = 0.00203418 0.00352330 -0.03435410 atom 3 type 1 force = -0.00406836 0.00000000 -0.03435410 atom 4 type 1 force = -0.00982671 -0.01702036 -0.02744418 atom 5 type 1 force = -0.00982671 0.01702036 -0.02744418 atom 6 type 1 force = 0.01965342 -0.00000000 -0.02744418 atom 7 type 1 force = 0.00000000 0.00000000 -0.00737688 atom 8 type 1 force = -0.00000000 0.00000000 -0.00737688 atom 9 type 1 force = 0.00000000 0.00000000 -0.01101570 atom 10 type 2 force = 0.00000000 0.00000000 -0.04409101 atom 11 type 2 force = -0.00106353 0.01777553 0.04989105 atom 12 type 2 force = 0.00000000 0.00000000 -0.04409101 atom 13 type 2 force = -0.00106353 -0.01777553 0.04989105 atom 14 type 2 force = -0.01486229 -0.00980881 0.04989105 atom 15 type 2 force = 0.01592582 -0.00796672 0.04989105 atom 16 type 2 force = 0.01592582 0.00796672 0.04989105 atom 17 type 2 force = -0.01486229 0.00980881 0.04989105 Total force = 0.167225 Total SCF correction = 0.002475 number of scf cycles = 8 number of bfgs steps = 7 energy old = -752.7862361728 Ry energy new = -752.8032341169 Ry CASE: energy _new < energy _old WARNING: bfgs curvature condition failed, Theta= 0.688 new trust radius = 0.0410518358 bohr new conv_thr = 0.0000004989 Ry ATOMIC_POSITIONS (crystal) Ag 0.666666667 -0.003158006 0.128645010 Ag -0.003158006 0.336491340 0.128645010 Ag 0.336491340 0.666666667 0.128645010 Ag 0.352301296 -0.018967963 0.291590470 Ag 0.666666667 0.352301296 0.291590470 Ag -0.018967963 0.666666667 0.291590470 Ag 0.000000000 0.000000000 0.439555561 Ag 0.333333333 0.333333333 0.439555561 Ag 0.666666667 0.666666667 0.440720783 C 0.000000000 -0.000000000 0.589873588 C 0.499823486 0.001450646 0.588239759 C 0.333333333 0.333333333 0.589873588 C 0.834607466 0.331882687 0.588239759 C 0.001450646 0.498725867 0.588239759 C 0.498725867 0.499823486 0.588239759 C 0.331882687 0.833509847 0.588239759 C 0.833509847 0.834607466 0.588239759 Writing output data file pwscf.save NEW-OLD atomic charge density approx. for the potential total cpu time spent up to now is 1574.6 secs per-process dynamical memory: 132.7 Mb Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 5.0 total cpu time spent up to now is 1605.7 secs total energy = -752.80687445 Ry Harris-Foulkes estimate = -752.81819029 Ry estimated scf accuracy < 0.01760242 Ry iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.34E-05, avg # of iterations = 4.0 total cpu time spent up to now is 1623.1 secs total energy = -752.75333464 Ry Harris-Foulkes estimate = -752.87791972 Ry estimated scf accuracy < 1.27478624 Ry iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.34E-05, avg # of iterations = 4.0 total cpu time spent up to now is 1639.2 secs total energy = -752.79633560 Ry Harris-Foulkes estimate = -752.82542282 Ry estimated scf accuracy < 0.28358173 Ry iteration # 4 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.34E-05, avg # of iterations = 3.0 total cpu time spent up to now is 1654.6 secs total energy = -752.81460935 Ry Harris-Foulkes estimate = -752.81777829 Ry estimated scf accuracy < 0.01337719 Ry iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-05, avg # of iterations = 2.0 total cpu time spent up to now is 1667.6 secs total energy = -752.81509353 Ry Harris-Foulkes estimate = -752.81557829 Ry estimated scf accuracy < 0.00319295 Ry iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.44E-06, avg # of iterations = 3.0 total cpu time spent up to now is 1680.8 secs total energy = -752.81518028 Ry Harris-Foulkes estimate = -752.81528491 Ry estimated scf accuracy < 0.00085420 Ry iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.52E-07, avg # of iterations = 2.0 total cpu time spent up to now is 1693.7 secs total energy = -752.81513031 Ry Harris-Foulkes estimate = -752.81521136 Ry estimated scf accuracy < 0.00041759 Ry iteration # 8 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.19E-07, avg # of iterations = 2.0 total cpu time spent up to now is 1706.6 secs total energy = -752.81514306 Ry Harris-Foulkes estimate = -752.81516168 Ry estimated scf accuracy < 0.00005935 Ry iteration # 9 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.53E-08, avg # of iterations = 3.0 total cpu time spent up to now is 1721.0 secs total energy = -752.81515215 Ry Harris-Foulkes estimate = -752.81515612 Ry estimated scf accuracy < 0.00000910 Ry iteration # 10 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.95E-09, avg # of iterations = 2.0 total cpu time spent up to now is 1734.9 secs total energy = -752.81515400 Ry Harris-Foulkes estimate = -752.81515505 Ry estimated scf accuracy < 0.00000397 Ry iteration # 11 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.03E-09, avg # of iterations = 2.0 total cpu time spent up to now is 1748.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 18151 PWs) bands (ev): -12.4993 -7.6239 -7.2926 -7.2926 -6.2911 -6.2365 -6.2365 -2.8953 -1.9815 -1.7382 -1.2882 -1.1130 -1.1130 -1.0411 -0.9660 -0.9409 -0.9409 -0.8694 -0.8247 -0.8247 -0.7810 -0.7683 -0.7683 -0.3401 -0.1981 -0.1981 -0.0482 -0.0482 -0.0062 0.0376 0.1342 0.1342 0.1836 0.1836 0.3325 0.3325 0.3486 0.4172 0.4172 0.4858 0.4858 0.4977 0.6504 0.6504 0.7056 0.7917 0.7917 1.0321 1.1724 1.1724 1.2090 1.2090 1.2303 1.2604 1.2604 1.4994 1.7105 1.7105 3.8369 3.8369 4.3092 4.3350 4.5599 4.5599 7.5047 7.5802 7.5802 7.6125 7.8496 8.3390 8.3390 8.3737 8.4992 8.4992 9.8241 9.8241 10.2586 10.2847 10.3497 the Fermi energy is 7.5615 ev ! total energy = -752.81515431 Ry Harris-Foulkes estimate = -752.81515462 Ry estimated scf accuracy < 0.00000037 Ry The total energy is the sum of the following terms: one-electron contribution = -2261.97035321 Ry hartree contribution = 1216.21582901 Ry xc contribution = -132.72935983 Ry ewald contribution = 425.67191497 Ry smearing contrib. (-TS) = -0.00318525 Ry convergence has been achieved in 11 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00249547 -0.00432228 -0.03844340 atom 2 type 1 force = 0.00249547 0.00432228 -0.03844340 atom 3 type 1 force = -0.00499094 0.00000000 -0.03844340 atom 4 type 1 force = -0.01011297 -0.01751617 -0.02985154 atom 5 type 1 force = -0.01011297 0.01751617 -0.02985154 atom 6 type 1 force = 0.02022593 -0.00000000 -0.02985154 atom 7 type 1 force = 0.00000000 0.00000000 -0.01723652 atom 8 type 1 force = -0.00000000 0.00000000 -0.01723652 atom 9 type 1 force = 0.00000000 0.00000000 -0.02590587 atom 10 type 2 force = 0.00000000 0.00000000 -0.01032370 atom 11 type 2 force = -0.00774520 0.02812094 0.04765185 atom 12 type 2 force = 0.00000000 0.00000000 -0.01032370 atom 13 type 2 force = -0.00774520 -0.02812094 0.04765185 atom 14 type 2 force = -0.02048085 -0.02076801 0.04765185 atom 15 type 2 force = 0.02822604 -0.00735293 0.04765185 atom 16 type 2 force = 0.02822604 0.00735293 0.04765185 atom 17 type 2 force = -0.02048085 0.02076801 0.04765185 Total force = 0.169164 Total SCF correction = 0.003628 number of scf cycles = 9 number of bfgs steps = 8 energy old = -752.8032341169 Ry energy new = -752.8151543083 Ry CASE: energy _new < energy _old WARNING: info= 48 for Hessian new trust radius = 0.0615777538 bohr new conv_thr = 0.0000004765 Ry ATOMIC_POSITIONS (crystal) Ag 0.666666667 -0.002638318 0.127117800 Ag -0.002638318 0.335971651 0.127117800 Ag 0.335971651 0.666666667 0.127117800 Ag 0.347385492 -0.014052158 0.290236620 Ag 0.666666667 0.347385492 0.290236620 Ag -0.014052158 0.666666667 0.290236620 Ag -0.000000000 0.000000000 0.438647039 Ag 0.333333333 0.333333333 0.438647039 Ag 0.666666667 0.666666667 0.441751615 C 0.000000000 -0.000000000 0.590113168 C 0.497863264 0.006290735 0.589731464 C 0.333333333 0.333333333 0.590113168 C 0.837487332 0.327042598 0.589731464 C 0.006290735 0.495846001 0.589731464 C 0.495846001 0.497863264 0.589731464 C 0.327042598 0.835470070 0.589731464 C 0.835470070 0.837487332 0.589731464 Writing output data file pwscf.save NEW-OLD atomic charge density approx. for the potential total cpu time spent up to now is 1755.7 secs per-process dynamical memory: 132.7 Mb Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 6.0 total cpu time spent up to now is 1788.3 secs total energy = -752.82297575 Ry Harris-Foulkes estimate = -752.83431989 Ry estimated scf accuracy < 0.01838377 Ry iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.40E-05, avg # of iterations = 3.0 total cpu time spent up to now is 1804.0 secs total energy = -752.82161238 Ry Harris-Foulkes estimate = -752.83515627 Ry estimated scf accuracy < 0.02939126 Ry iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.40E-05, avg # of iterations = 4.0 total cpu time spent up to now is 1820.4 secs total energy = -752.81159652 Ry Harris-Foulkes estimate = -752.83924105 Ry estimated scf accuracy < 0.27393698 Ry iteration # 4 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.40E-05, avg # of iterations = 3.0 total cpu time spent up to now is 1834.5 secs total energy = -752.82942349 Ry Harris-Foulkes estimate = -752.83002452 Ry estimated scf accuracy < 0.00138170 Ry iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-06, avg # of iterations = 3.0 total cpu time spent up to now is 1850.3 secs total energy = -752.82955012 Ry Harris-Foulkes estimate = -752.82984174 Ry estimated scf accuracy < 0.00174418 Ry iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-06, avg # of iterations = 3.0 total cpu time spent up to now is 1863.9 secs total energy = -752.82960986 Ry Harris-Foulkes estimate = -752.82973121 Ry estimated scf accuracy < 0.00112334 Ry iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.58E-07, avg # of iterations = 3.0 total cpu time spent up to now is 1876.8 secs total energy = -752.82961076 Ry Harris-Foulkes estimate = -752.82965929 Ry estimated scf accuracy < 0.00043351 Ry iteration # 8 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.31E-07, avg # of iterations = 1.0 total cpu time spent up to now is 1889.3 secs total energy = -752.82956394 Ry Harris-Foulkes estimate = -752.82961485 Ry estimated scf accuracy < 0.00028223 Ry iteration # 9 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.15E-07, avg # of iterations = 2.0 total cpu time spent up to now is 1902.1 secs total energy = -752.82957440 Ry Harris-Foulkes estimate = -752.82957868 Ry estimated scf accuracy < 0.00003616 Ry iteration # 10 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.76E-08, avg # of iterations = 2.0 total cpu time spent up to now is 1914.9 secs total energy = -752.82957548 Ry Harris-Foulkes estimate = -752.82957618 Ry estimated scf accuracy < 0.00000482 Ry iteration # 11 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.68E-09, avg # of iterations = 3.0 total cpu time spent up to now is 1927.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 18151 PWs) bands (ev): -12.5874 -7.9458 -7.2432 -7.2432 -6.3881 -6.3881 -6.2006 -2.9334 -2.0068 -1.7403 -1.2630 -1.1375 -1.1375 -1.0678 -0.9937 -0.9816 -0.9816 -0.9685 -0.8821 -0.8659 -0.8659 -0.8387 -0.8387 -0.3527 -0.1970 -0.1970 -0.0410 -0.0410 0.0025 0.0384 0.1062 0.1062 0.1876 0.1876 0.2032 0.2032 0.3611 0.4344 0.4344 0.4450 0.4450 0.4653 0.6048 0.6048 0.7751 0.7751 0.8452 0.9976 1.1393 1.1393 1.2000 1.2005 1.2005 1.2479 1.2479 1.5044 1.6896 1.6896 3.7534 3.7534 4.0972 4.3266 4.5653 4.5653 7.3996 7.5106 7.5106 7.6715 7.9189 8.2499 8.2499 8.2509 8.4413 8.4413 9.7813 9.7813 10.2676 10.2861 10.3328 the Fermi energy is 7.4885 ev ! total energy = -752.82957558 Ry Harris-Foulkes estimate = -752.82957580 Ry estimated scf accuracy < 0.00000026 Ry The total energy is the sum of the following terms: one-electron contribution = -2224.12934316 Ry hartree contribution = 1197.08892281 Ry xc contribution = -132.67962774 Ry ewald contribution = 406.89164291 Ry smearing contrib. (-TS) = -0.00117041 Ry convergence has been achieved in 11 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00190856 -0.00330572 -0.04054268 atom 2 type 1 force = 0.00190856 0.00330572 -0.04054268 atom 3 type 1 force = -0.00381712 0.00000000 -0.04054268 atom 4 type 1 force = -0.00775127 -0.01342560 -0.03342866 atom 5 type 1 force = -0.00775127 0.01342560 -0.03342866 atom 6 type 1 force = 0.01550254 -0.00000000 -0.03342866 atom 7 type 1 force = 0.00000000 0.00000000 -0.03093911 atom 8 type 1 force = 0.00000000 -0.00000000 -0.03093911 atom 9 type 1 force = 0.00000000 0.00000000 -0.02968978 atom 10 type 2 force = 0.00000000 0.00000000 0.03719252 atom 11 type 2 force = -0.01052247 0.06160447 0.03984950 atom 12 type 2 force = 0.00000000 0.00000000 0.03719252 atom 13 type 2 force = -0.01052247 -0.06160447 0.03984950 atom 14 type 2 force = -0.04808980 -0.03991496 0.03984950 atom 15 type 2 force = 0.05861227 -0.02168951 0.03984950 atom 16 type 2 force = 0.05861227 0.02168951 0.03984950 atom 17 type 2 force = -0.04808980 0.03991496 0.03984950 Total force = 0.218114 Total SCF correction = 0.001886 number of scf cycles = 10 number of bfgs steps = 9 energy old = -752.8151543083 Ry energy new = -752.8295755785 Ry CASE: energy _new < energy _old WARNING: info= 48 for Hessian new trust radius = 0.0923666306 bohr new conv_thr = 0.0000006160 Ry ATOMIC_POSITIONS (crystal) Ag 0.666666667 -0.002116449 0.124895428 Ag -0.002116449 0.335449783 0.124895428 Ag 0.335449783 0.666666667 0.124895428 Ag 0.340229701 -0.006896368 0.288128965 Ag 0.666666667 0.340229701 0.288128965 Ag -0.006896368 0.666666667 0.288128965 Ag -0.000000000 0.000000000 0.436917237 Ag 0.333333333 0.333333333 0.436917237 Ag 0.666666667 0.666666667 0.443948172 C 0.000000000 -0.000000000 0.591854332 C 0.496325650 0.011611579 0.591526597 C 0.333333333 0.333333333 0.591854332 C 0.841270562 0.321721754 0.591526597 C 0.011611579 0.492062771 0.591526597 C 0.492062771 0.496325650 0.591526597 C 0.321721754 0.837007683 0.591526597 C 0.837007683 0.841270562 0.591526597 Writing output data file pwscf.save NEW-OLD atomic charge density approx. for the potential total cpu time spent up to now is 1935.5 secs per-process dynamical memory: 132.7 Mb Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 9.0 total cpu time spent up to now is 1969.6 secs total energy = -752.82235086 Ry Harris-Foulkes estimate = -752.84473586 Ry estimated scf accuracy < 0.03033168 Ry iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.32E-05, avg # of iterations = 4.0 total cpu time spent up to now is 1987.3 secs total energy = -752.78234133 Ry Harris-Foulkes estimate = -752.88916276 Ry estimated scf accuracy < 0.54113444 Ry iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.32E-05, avg # of iterations = 4.0 total cpu time spent up to now is 2004.6 secs total energy = -752.83132355 Ry Harris-Foulkes estimate = -752.84600949 Ry estimated scf accuracy < 0.06755060 Ry iteration # 4 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.32E-05, avg # of iterations = 2.0 total cpu time spent up to now is 2019.1 secs total energy = -752.83725023 Ry Harris-Foulkes estimate = -752.83834959 Ry estimated scf accuracy < 0.00261075 Ry iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.99E-06, avg # of iterations = 3.0 total cpu time spent up to now is 2035.2 secs total energy = -752.83765412 Ry Harris-Foulkes estimate = -752.83805752 Ry estimated scf accuracy < 0.00148392 Ry iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-06, avg # of iterations = 4.0 total cpu time spent up to now is 2049.4 secs total energy = -752.83783175 Ry Harris-Foulkes estimate = -752.83790631 Ry estimated scf accuracy < 0.00027862 Ry iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.13E-07, avg # of iterations = 3.0 total cpu time spent up to now is 2062.9 secs total energy = -752.83786317 Ry Harris-Foulkes estimate = -752.83787308 Ry estimated scf accuracy < 0.00002670 Ry iteration # 8 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.04E-08, avg # of iterations = 3.0 total cpu time spent up to now is 2076.9 secs total energy = -752.83786777 Ry Harris-Foulkes estimate = -752.83786899 Ry estimated scf accuracy < 0.00000302 Ry iteration # 9 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.31E-09, avg # of iterations = 3.0 total cpu time spent up to now is 2092.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 18151 PWs) bands (ev): -12.4148 -7.9932 -6.9192 -6.9192 -6.2589 -6.2589 -5.8027 -2.8575 -1.8762 -1.7577 -1.1257 -1.0567 -1.0567 -0.9885 -0.9832 -0.9165 -0.9075 -0.9075 -0.8770 -0.8394 -0.8394 -0.8050 -0.8050 -0.3204 -0.2548 -0.2548 -0.0569 -0.0522 -0.0522 -0.0285 0.1536 0.1536 0.1985 0.1985 0.2929 0.2929 0.3377 0.4009 0.5234 0.5234 0.6054 0.6054 0.6576 0.6576 0.8250 0.8250 1.0037 1.1326 1.1326 1.1546 1.1546 1.2338 1.2338 1.2862 1.3036 1.6194 1.7721 1.7721 3.9687 3.9687 4.0739 4.2541 4.8082 4.8082 7.2946 7.6203 7.6203 7.8687 8.1656 8.2327 8.2327 8.2439 8.4428 8.4428 9.8042 9.8042 10.2291 10.2504 10.2948 the Fermi energy is 7.6037 ev ! total energy = -752.83786835 Ry Harris-Foulkes estimate = -752.83786854 Ry estimated scf accuracy < 0.00000024 Ry The total energy is the sum of the following terms: one-electron contribution = -2169.93236500 Ry hartree contribution = 1170.30544478 Ry xc contribution = -132.66714633 Ry ewald contribution = 379.45926566 Ry smearing contrib. (-TS) = -0.00306748 Ry convergence has been achieved in 9 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00107209 -0.00185692 -0.03694779 atom 2 type 1 force = 0.00107209 0.00185692 -0.03694779 atom 3 type 1 force = -0.00214419 0.00000000 -0.03694779 atom 4 type 1 force = -0.00152349 -0.00263876 -0.02714130 atom 5 type 1 force = -0.00152349 0.00263876 -0.02714130 atom 6 type 1 force = 0.00304698 -0.00000000 -0.02714130 atom 7 type 1 force = 0.00000000 0.00000000 -0.02418572 atom 8 type 1 force = 0.00000000 0.00000000 -0.02418572 atom 9 type 1 force = 0.00000000 0.00000000 -0.02355403 atom 10 type 2 force = 0.00000000 0.00000000 0.05629755 atom 11 type 2 force = -0.01693505 0.11095764 0.02526627 atom 12 type 2 force = 0.00000000 0.00000000 0.05629755 atom 13 type 2 force = -0.01693505 -0.11095764 0.02526627 atom 14 type 2 force = -0.08762461 -0.07014500 0.02526627 atom 15 type 2 force = 0.10455966 -0.04081264 0.02526627 atom 16 type 2 force = 0.10455966 0.04081264 0.02526627 atom 17 type 2 force = -0.08762461 0.07014500 0.02526627 Total force = 0.306319 Total SCF correction = 0.002201 number of scf cycles = 11 number of bfgs steps = 10 energy old = -752.8295755785 Ry energy new = -752.8378683547 Ry CASE: energy _new < energy _old WARNING: info= 48 for Hessian new trust radius = 0.0538284627 bohr new conv_thr = 0.0000008293 Ry ATOMIC_POSITIONS (crystal) Ag 0.666666667 -0.002196382 0.124335549 Ag -0.002196382 0.335529715 0.124335549 Ag 0.335529715 0.666666667 0.124335549 Ag 0.338235894 -0.004902560 0.287592805 Ag 0.666666667 0.338235894 0.287592805 Ag -0.004902560 0.666666667 0.287592805 Ag -0.000000000 0.000000000 0.436394563 Ag 0.333333333 0.333333333 0.436394563 Ag 0.666666667 0.666666667 0.445752647 C 0.000000000 -0.000000000 0.593648920 C 0.496809861 0.011311142 0.591349900 C 0.333333333 0.333333333 0.593648920 C 0.841454336 0.322022192 0.591349900 C 0.011311142 0.491878997 0.591349900 C 0.491878997 0.496809861 0.591349900 C 0.322022192 0.836523472 0.591349900 C 0.836523472 0.841454336 0.591349900 Writing output data file pwscf.save NEW-OLD atomic charge density approx. for the potential total cpu time spent up to now is 2100.4 secs per-process dynamical memory: 132.7 Mb Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 4.0 total cpu time spent up to now is 2131.4 secs total energy = -752.84615867 Ry Harris-Foulkes estimate = -752.84741772 Ry estimated scf accuracy < 0.00210587 Ry iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.61E-06, avg # of iterations = 3.0 total cpu time spent up to now is 2148.9 secs total energy = -752.84372607 Ry Harris-Foulkes estimate = -752.84829125 Ry estimated scf accuracy < 0.02052669 Ry iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.61E-06, avg # of iterations = 4.0 total cpu time spent up to now is 2165.6 secs total energy = -752.84590999 Ry Harris-Foulkes estimate = -752.84774012 Ry estimated scf accuracy < 0.01165196 Ry iteration # 4 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.61E-06, avg # of iterations = 3.0 total cpu time spent up to now is 2181.4 secs total energy = -752.84665269 Ry Harris-Foulkes estimate = -752.84697164 Ry estimated scf accuracy < 0.00089421 Ry iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.83E-07, avg # of iterations = 4.0 total cpu time spent up to now is 2195.5 secs total energy = -752.84680473 Ry Harris-Foulkes estimate = -752.84683977 Ry estimated scf accuracy < 0.00011252 Ry iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.59E-08, avg # of iterations = 3.0 total cpu time spent up to now is 2209.3 secs total energy = -752.84682015 Ry Harris-Foulkes estimate = -752.84682257 Ry estimated scf accuracy < 0.00000800 Ry iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.11E-09, avg # of iterations = 3.0 total cpu time spent up to now is 2224.2 secs total energy = -752.84682156 Ry Harris-Foulkes estimate = -752.84682195 Ry estimated scf accuracy < 0.00000113 Ry iteration # 8 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.64E-10, avg # of iterations = 3.0 total cpu time spent up to now is 2238.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 18151 PWs) bands (ev): -12.3682 -7.8989 -6.9107 -6.9107 -6.2015 -6.2015 -5.7940 -2.8345 -1.8516 -1.7547 -1.0878 -1.0315 -1.0315 -0.9972 -0.9554 -0.9192 -0.8909 -0.8909 -0.8292 -0.8292 -0.8259 -0.7929 -0.7929 -0.3027 -0.2687 -0.2687 -0.0718 -0.0533 -0.0533 -0.0429 0.1496 0.1496 0.2318 0.2318 0.3339 0.3370 0.3370 0.3880 0.5493 0.5493 0.6642 0.6642 0.6800 0.6800 0.8474 0.8474 1.0125 1.1209 1.1209 1.1527 1.1527 1.2485 1.2485 1.2865 1.3740 1.6595 1.8107 1.8107 4.0073 4.0073 4.1326 4.2391 4.8273 4.8273 7.2670 7.6495 7.6495 7.9199 8.1448 8.2330 8.2330 8.3121 8.4479 8.4479 9.8269 9.8269 10.2172 10.2466 10.2901 the Fermi energy is 7.6328 ev ! total energy = -752.84682173 Ry Harris-Foulkes estimate = -752.84682177 Ry estimated scf accuracy < 0.00000005 Ry The total energy is the sum of the following terms: one-electron contribution = -2156.26333696 Ry hartree contribution = 1163.56269738 Ry xc contribution = -132.66127787 Ry ewald contribution = 372.51816321 Ry smearing contrib. (-TS) = -0.00306748 Ry convergence has been achieved in 8 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00078220 -0.00135481 -0.03629960 atom 2 type 1 force = 0.00078220 0.00135481 -0.03629960 atom 3 type 1 force = -0.00156440 0.00000000 -0.03629960 atom 4 type 1 force = 0.00039710 0.00068780 -0.02486341 atom 5 type 1 force = 0.00039710 -0.00068780 -0.02486341 atom 6 type 1 force = -0.00079420 0.00000000 -0.02486341 atom 7 type 1 force = 0.00000000 0.00000000 -0.02240152 atom 8 type 1 force = 0.00000000 0.00000000 -0.02240152 atom 9 type 1 force = 0.00000000 0.00000000 -0.02754261 atom 10 type 2 force = 0.00000000 0.00000000 0.05554438 atom 11 type 2 force = -0.01979376 0.10198450 0.02412432 atom 12 type 2 force = 0.00000000 0.00000000 0.05554438 atom 13 type 2 force = -0.01979376 -0.10198450 0.02412432 atom 14 type 2 force = -0.07842429 -0.06813414 0.02412432 atom 15 type 2 force = 0.09821804 -0.03385035 0.02412432 atom 16 type 2 force = 0.09821804 0.03385035 0.02412432 atom 17 type 2 force = -0.07842429 0.06813414 0.02412432 Total force = 0.286351 Total SCF correction = 0.000845 number of scf cycles = 12 number of bfgs steps = 11 energy old = -752.8378683547 Ry energy new = -752.8468217280 Ry CASE: energy _new < energy _old WARNING: info= 49 for Hessian new trust radius = 0.0592113089 bohr new conv_thr = 0.0000008953 Ry ATOMIC_POSITIONS (crystal) Ag 0.666666667 -0.002345962 0.123712051 Ag -0.002345962 0.335679295 0.123712051 Ag 0.335679295 0.666666667 0.123712051 Ag 0.336569574 -0.003236241 0.287062576 Ag 0.666666667 0.336569574 0.287062576 Ag -0.003236241 0.666666667 0.287062576 Ag -0.000000000 0.000000000 0.435872958 Ag 0.333333333 0.333333333 0.435872958 Ag 0.666666667 0.666666667 0.447536148 C 0.000000000 -0.000000000 0.595633842 C 0.496915859 0.011054117 0.591141741 C 0.333333333 0.333333333 0.595633842 C 0.841303309 0.322279216 0.591141741 C 0.011054117 0.492030024 0.591141741 C 0.492030024 0.496915859 0.591141741 C 0.322279216 0.836417475 0.591141741 C 0.836417475 0.841303309 0.591141741 Writing output data file pwscf.save NEW-OLD atomic charge density approx. for the potential total cpu time spent up to now is 2245.9 secs per-process dynamical memory: 132.7 Mb Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 4.0 total cpu time spent up to now is 2276.7 secs total energy = -752.85450441 Ry Harris-Foulkes estimate = -752.85619360 Ry estimated scf accuracy < 0.00262514 Ry iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.00E-06, avg # of iterations = 4.0 total cpu time spent up to now is 2294.2 secs total energy = -752.84970633 Ry Harris-Foulkes estimate = -752.85926561 Ry estimated scf accuracy < 0.06113446 Ry iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.00E-06, avg # of iterations = 4.0 total cpu time spent up to now is 2310.8 secs total energy = -752.85492665 Ry Harris-Foulkes estimate = -752.85608082 Ry estimated scf accuracy < 0.00701750 Ry iteration # 4 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.00E-06, avg # of iterations = 3.0 total cpu time spent up to now is 2325.8 secs total energy = -752.85539593 Ry Harris-Foulkes estimate = -752.85557749 Ry estimated scf accuracy < 0.00041675 Ry iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.18E-07, avg # of iterations = 4.0 total cpu time spent up to now is 2341.0 secs total energy = -752.85546865 Ry Harris-Foulkes estimate = -752.85552988 Ry estimated scf accuracy < 0.00019476 Ry iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.49E-07, avg # of iterations = 3.0 total cpu time spent up to now is 2355.2 secs total energy = -752.85549742 Ry Harris-Foulkes estimate = -752.85550106 Ry estimated scf accuracy < 0.00001106 Ry iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.44E-09, avg # of iterations = 4.0 total cpu time spent up to now is 2371.3 secs total energy = -752.85549945 Ry Harris-Foulkes estimate = -752.85549991 Ry estimated scf accuracy < 0.00000134 Ry iteration # 8 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-09, avg # of iterations = 3.0 total cpu time spent up to now is 2385.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 18151 PWs) bands (ev): -12.3150 -7.7976 -6.8886 -6.8886 -6.1393 -6.1393 -5.7786 -2.8155 -1.8383 -1.7438 -1.0619 -1.0133 -1.0133 -1.0076 -0.9305 -0.9204 -0.8792 -0.8792 -0.8210 -0.8210 -0.7857 -0.7857 -0.7789 -0.2870 -0.2853 -0.2853 -0.0899 -0.0601 -0.0601 -0.0596 0.1431 0.1431 0.2581 0.2581 0.3254 0.3730 0.3824 0.3824 0.5677 0.5677 0.6930 0.6930 0.7195 0.7195 0.8700 0.8700 1.0184 1.1054 1.1054 1.1488 1.1488 1.2647 1.2647 1.2948 1.4363 1.6887 1.8429 1.8429 4.0509 4.0509 4.2014 4.2193 4.8554 4.8554 7.2243 7.6783 7.6783 7.9636 8.1262 8.2335 8.2335 8.3817 8.4518 8.4518 9.8425 9.8425 10.2036 10.2438 10.2817 the Fermi energy is 7.6616 ev ! total energy = -752.85549966 Ry Harris-Foulkes estimate = -752.85549970 Ry estimated scf accuracy < 0.00000005 Ry The total energy is the sum of the following terms: one-electron contribution = -2141.59676945 Ry hartree contribution = 1156.30523460 Ry xc contribution = -132.65072041 Ry ewald contribution = 365.08982309 Ry smearing contrib. (-TS) = -0.00306748 Ry convergence has been achieved in 8 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00071712 -0.00124209 -0.03534754 atom 2 type 1 force = 0.00071712 0.00124209 -0.03534754 atom 3 type 1 force = -0.00143424 0.00000000 -0.03534754 atom 4 type 1 force = 0.00186032 0.00322218 -0.02247888 atom 5 type 1 force = 0.00186032 -0.00322218 -0.02247888 atom 6 type 1 force = -0.00372065 0.00000000 -0.02247888 atom 7 type 1 force = 0.00000000 0.00000000 -0.01981171 atom 8 type 1 force = 0.00000000 -0.00000000 -0.01981171 atom 9 type 1 force = 0.00000000 -0.00000000 -0.03309664 atom 10 type 2 force = 0.00000000 0.00000000 0.04985750 atom 11 type 2 force = -0.02001959 0.09478524 0.02441405 atom 12 type 2 force = 0.00000000 0.00000000 0.04985750 atom 13 type 2 force = -0.02001959 -0.09478524 0.02441405 atom 14 type 2 force = -0.07207663 -0.06473009 0.02441405 atom 15 type 2 force = 0.09209622 -0.03005514 0.02441405 atom 16 type 2 force = 0.09209622 0.03005514 0.02441405 atom 17 type 2 force = -0.07207663 0.06473009 0.02441405 Total force = 0.268422 Total SCF correction = 0.000826 number of scf cycles = 13 number of bfgs steps = 12 energy old = -752.8468217280 Ry energy new = -752.8554996607 Ry CASE: energy _new < energy _old WARNING: info= 50 for Hessian new trust radius = 0.0888169634 bohr new conv_thr = 0.0000008678 Ry ATOMIC_POSITIONS (crystal) Ag 0.666666667 -0.002640030 0.122885170 Ag -0.002640030 0.335973363 0.122885170 Ag 0.335973363 0.666666667 0.122885170 Ag 0.335003815 -0.001670482 0.286461366 Ag 0.666666667 0.335003815 0.286461366 Ag -0.001670482 0.666666667 0.286461366 Ag -0.000000000 0.000000000 0.435230692 Ag 0.333333333 0.333333333 0.435230692 Ag 0.666666667 0.666666667 0.449829417 C 0.000000000 -0.000000000 0.598611226 C 0.496897065 0.010538128 0.590695202 C 0.333333333 0.333333333 0.598611226 C 0.840768527 0.322795205 0.590695202 C 0.010538128 0.492564807 0.590695202 C 0.492564807 0.496897065 0.590695202 C 0.322795205 0.836436268 0.590695202 C 0.836436268 0.840768527 0.590695202 Writing output data file pwscf.save NEW-OLD atomic charge density approx. for the potential total cpu time spent up to now is 2393.5 secs per-process dynamical memory: 132.7 Mb Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 5.0 total cpu time spent up to now is 2425.4 secs total energy = -752.86343538 Ry Harris-Foulkes estimate = -752.86699083 Ry estimated scf accuracy < 0.00557079 Ry iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.25E-06, avg # of iterations = 4.0 total cpu time spent up to now is 2442.8 secs total energy = -752.85371126 Ry Harris-Foulkes estimate = -752.87322159 Ry estimated scf accuracy < 0.12559797 Ry iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.25E-06, avg # of iterations = 4.0 total cpu time spent up to now is 2459.3 secs total energy = -752.86422082 Ry Harris-Foulkes estimate = -752.86679409 Ry estimated scf accuracy < 0.01637915 Ry iteration # 4 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.25E-06, avg # of iterations = 2.0 total cpu time spent up to now is 2474.3 secs total energy = -752.86537174 Ry Harris-Foulkes estimate = -752.86557184 Ry estimated scf accuracy < 0.00045364 Ry iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.46E-07, avg # of iterations = 3.0 total cpu time spent up to now is 2489.2 secs total energy = -752.86545766 Ry Harris-Foulkes estimate = -752.86548120 Ry estimated scf accuracy < 0.00006526 Ry iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.98E-08, avg # of iterations = 4.0 total cpu time spent up to now is 2503.9 secs total energy = -752.86546609 Ry Harris-Foulkes estimate = -752.86547586 Ry estimated scf accuracy < 0.00002669 Ry iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.04E-08, avg # of iterations = 4.0 total cpu time spent up to now is 2517.7 secs total energy = -752.86547092 Ry Harris-Foulkes estimate = -752.86547282 Ry estimated scf accuracy < 0.00000580 Ry iteration # 8 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.43E-09, avg # of iterations = 3.0 total cpu time spent up to now is 2531.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 18151 PWs) bands (ev): -12.2414 -7.6447 -6.8612 -6.8612 -6.0456 -6.0456 -5.7684 -2.7981 -1.8401 -1.7199 -1.0442 -1.0211 -1.0002 -1.0002 -0.9221 -0.9052 -0.8703 -0.8703 -0.8151 -0.8151 -0.7828 -0.7828 -0.7268 -0.3099 -0.3099 -0.2694 -0.1176 -0.0838 -0.0768 -0.0768 0.1296 0.1296 0.2789 0.2789 0.3071 0.3509 0.4390 0.4390 0.5746 0.5746 0.7045 0.7045 0.7681 0.7681 0.9026 0.9026 1.0199 1.0815 1.0815 1.1457 1.1457 1.2836 1.2836 1.2944 1.5022 1.7068 1.8745 1.8745 4.1078 4.1078 4.1877 4.3132 4.8943 4.8943 7.1495 7.7118 7.7118 8.0030 8.1063 8.2336 8.2336 8.4518 8.4564 8.4564 9.8547 9.8547 10.1800 10.2496 10.2652 the Fermi energy is 7.6951 ev ! total energy = -752.86547173 Ry Harris-Foulkes estimate = -752.86547191 Ry estimated scf accuracy < 0.00000023 Ry The total energy is the sum of the following terms: one-electron contribution = -2122.87588138 Ry hartree contribution = 1147.01459069 Ry xc contribution = -132.62656384 Ry ewald contribution = 355.62545029 Ry smearing contrib. (-TS) = -0.00306748 Ry convergence has been achieved in 8 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00073158 -0.00126714 -0.03419612 atom 2 type 1 force = 0.00073158 0.00126714 -0.03419612 atom 3 type 1 force = -0.00146316 0.00000000 -0.03419612 atom 4 type 1 force = 0.00334511 0.00579390 -0.01989529 atom 5 type 1 force = 0.00334511 -0.00579390 -0.01989529 atom 6 type 1 force = -0.00669022 0.00000000 -0.01989529 atom 7 type 1 force = 0.00000000 0.00000000 -0.01537703 atom 8 type 1 force = 0.00000000 0.00000000 -0.01537703 atom 9 type 1 force = 0.00000000 -0.00000000 -0.03989626 atom 10 type 2 force = 0.00000000 0.00000000 0.03693726 atom 11 type 2 force = -0.01853389 0.08327020 0.02650834 atom 12 type 2 force = 0.00000000 0.00000000 0.03693726 atom 13 type 2 force = -0.01853389 -0.08327020 0.02650834 atom 14 type 2 force = -0.06284716 -0.05768592 0.02650834 atom 15 type 2 force = 0.08138105 -0.02558428 0.02650834 atom 16 type 2 force = 0.08138105 0.02558428 0.02650834 atom 17 type 2 force = -0.06284716 0.05768592 0.02650834 Total force = 0.239813 Total SCF correction = 0.001786 number of scf cycles = 14 number of bfgs steps = 13 energy old = -752.8554996607 Ry energy new = -752.8654717286 Ry CASE: energy _new < energy _old WARNING: info= 50 for Hessian new trust radius = 0.1332254451 bohr new conv_thr = 0.0000008327 Ry ATOMIC_POSITIONS (crystal) Ag 0.666666667 -0.003161454 0.121724680 Ag -0.003161454 0.336494787 0.121724680 Ag 0.336494787 0.666666667 0.121724680 Ag 0.333943786 -0.000610453 0.285786614 Ag 0.666666667 0.333943786 0.285786614 Ag -0.000610453 0.666666667 0.285786614 Ag -0.000000000 0.000000000 0.434468808 Ag 0.333333333 0.333333333 0.434468808 Ag 0.666666667 0.666666667 0.452700795 C 0.000000000 -0.000000000 0.603077302 C 0.496617989 0.009962733 0.589899529 C 0.333333333 0.333333333 0.603077302 C 0.839914055 0.323370600 0.589899529 C 0.009962733 0.493419278 0.589899529 C 0.493419278 0.496617989 0.589899529 C 0.323370600 0.836715345 0.589899529 C 0.836715345 0.839914055 0.589899529 Writing output data file pwscf.save NEW-OLD atomic charge density approx. for the potential total cpu time spent up to now is 2539.4 secs per-process dynamical memory: 132.7 Mb Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 6.0 total cpu time spent up to now is 2571.8 secs total energy = -752.86649522 Ry Harris-Foulkes estimate = -752.87484622 Ry estimated scf accuracy < 0.01297513 Ry iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.90E-06, avg # of iterations = 3.0 total cpu time spent up to now is 2588.3 secs total energy = -752.84748207 Ry Harris-Foulkes estimate = -752.88703268 Ry estimated scf accuracy < 0.22620563 Ry iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.90E-06, avg # of iterations = 4.0 total cpu time spent up to now is 2605.4 secs total energy = -752.86709390 Ry Harris-Foulkes estimate = -752.87549789 Ry estimated scf accuracy < 0.05374634 Ry iteration # 4 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.90E-06, avg # of iterations = 3.0 total cpu time spent up to now is 2621.5 secs total energy = -752.87080605 Ry Harris-Foulkes estimate = -752.87155222 Ry estimated scf accuracy < 0.00171357 Ry iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.31E-06, avg # of iterations = 4.0 total cpu time spent up to now is 2637.9 secs total energy = -752.87111869 Ry Harris-Foulkes estimate = -752.87135281 Ry estimated scf accuracy < 0.00075621 Ry iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.77E-07, avg # of iterations = 3.0 total cpu time spent up to now is 2652.2 secs total energy = -752.87122163 Ry Harris-Foulkes estimate = -752.87123429 Ry estimated scf accuracy < 0.00002954 Ry iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.25E-08, avg # of iterations = 4.0 total cpu time spent up to now is 2668.4 secs total energy = -752.87122862 Ry Harris-Foulkes estimate = -752.87123178 Ry estimated scf accuracy < 0.00000761 Ry iteration # 8 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.81E-09, avg # of iterations = 3.0 total cpu time spent up to now is 2683.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 18151 PWs) bands (ev): -12.1472 -7.4356 -6.8297 -6.8297 -5.9044 -5.9044 -5.7647 -2.7863 -1.8598 -1.6898 -1.0410 -1.0367 -0.9972 -0.9972 -0.9272 -0.8873 -0.8679 -0.8679 -0.8173 -0.8173 -0.7867 -0.7867 -0.6758 -0.3460 -0.3460 -0.2508 -0.1587 -0.1188 -0.1086 -0.1086 0.1023 0.1023 0.2721 0.2852 0.2852 0.3183 0.4873 0.4873 0.5545 0.5545 0.7016 0.7016 0.7927 0.7927 0.9425 0.9425 1.0096 1.0450 1.0450 1.1699 1.1699 1.2861 1.2969 1.2969 1.5536 1.6969 1.9057 1.9057 4.1377 4.1777 4.1777 4.4823 4.9501 4.9501 7.0203 7.7447 7.7447 8.0236 8.0872 8.2315 8.2315 8.4614 8.4614 8.4902 9.8564 9.8564 10.1328 10.2342 10.2810 the Fermi energy is 7.7280 ev ! total energy = -752.87122995 Ry Harris-Foulkes estimate = -752.87123047 Ry estimated scf accuracy < 0.00000065 Ry The total energy is the sum of the following terms: one-electron contribution = -2097.68344664 Ry hartree contribution = 1134.44227823 Ry xc contribution = -132.57071804 Ry ewald contribution = 342.94372399 Ry smearing contrib. (-TS) = -0.00306748 Ry convergence has been achieved in 8 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00087422 -0.00151419 -0.03129012 atom 2 type 1 force = 0.00087422 0.00151419 -0.03129012 atom 3 type 1 force = -0.00174843 0.00000000 -0.03129012 atom 4 type 1 force = 0.00467849 0.00810338 -0.01661602 atom 5 type 1 force = 0.00467849 -0.00810338 -0.01661602 atom 6 type 1 force = -0.00935698 0.00000000 -0.01661602 atom 7 type 1 force = 0.00000000 0.00000000 -0.00884037 atom 8 type 1 force = 0.00000000 -0.00000000 -0.00884037 atom 9 type 1 force = 0.00000000 0.00000000 -0.05116870 atom 10 type 2 force = 0.00000000 0.00000000 0.00959300 atom 11 type 2 force = -0.01466925 0.06776012 0.03223031 atom 12 type 2 force = 0.00000000 0.00000000 0.00959300 atom 13 type 2 force = -0.01466925 -0.06776012 0.03223031 atom 14 type 2 force = -0.05134736 -0.04658400 0.03223031 atom 15 type 2 force = 0.06601661 -0.02117611 0.03223031 atom 16 type 2 force = 0.06601661 0.02117611 0.03223031 atom 17 type 2 force = -0.05134736 0.04658400 0.03223031 Total force = 0.205106 Total SCF correction = 0.003812 number of scf cycles = 15 number of bfgs steps = 14 energy old = -752.8654717286 Ry energy new = -752.8712299458 Ry CASE: energy _new < energy _old WARNING: info= 50 for Hessian uphill step: resetting bfgs history new trust radius = 0.0764553029 bohr new conv_thr = 0.0000005758 Ry ATOMIC_POSITIONS (crystal) Ag 0.666666667 -0.002976553 0.120675750 Ag -0.002976553 0.336309886 0.120675750 Ag 0.336309886 0.666666667 0.120675750 Ag 0.334933307 -0.001599973 0.285229601 Ag 0.666666667 0.334933307 0.285229601 Ag -0.001599973 0.666666667 0.285229601 Ag -0.000000000 0.000000000 0.434172455 Ag 0.333333333 0.333333333 0.434172455 Ag 0.666666667 0.666666667 0.450985482 C 0.000000000 -0.000000000 0.603398886 C 0.499203846 0.001688409 0.590979976 C 0.333333333 0.333333333 0.603398886 C 0.834225589 0.331644924 0.590979976 C 0.001688409 0.499107745 0.590979976 C 0.499107745 0.499203846 0.590979976 C 0.331644924 0.834129487 0.590979976 C 0.834129487 0.834225589 0.590979976 Writing output data file pwscf.save NEW-OLD atomic charge density approx. for the potential total cpu time spent up to now is 2691.0 secs per-process dynamical memory: 132.7 Mb Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 5.0 total cpu time spent up to now is 2723.9 secs total energy = -752.88125223 Ry Harris-Foulkes estimate = -752.90212102 Ry estimated scf accuracy < 0.02796216 Ry iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.13E-05, avg # of iterations = 4.0 total cpu time spent up to now is 2742.8 secs total energy = -752.84057485 Ry Harris-Foulkes estimate = -752.93471661 Ry estimated scf accuracy < 0.49724034 Ry iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.13E-05, avg # of iterations = 4.0 total cpu time spent up to now is 2760.5 secs total energy = -752.88324035 Ry Harris-Foulkes estimate = -752.90832310 Ry estimated scf accuracy < 0.16032712 Ry iteration # 4 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.13E-05, avg # of iterations = 3.0 total cpu time spent up to now is 2776.2 secs total energy = -752.89432499 Ry Harris-Foulkes estimate = -752.89604251 Ry estimated scf accuracy < 0.00534696 Ry iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.08E-06, avg # of iterations = 4.0 total cpu time spent up to now is 2791.5 secs total energy = -752.89502113 Ry Harris-Foulkes estimate = -752.89550595 Ry estimated scf accuracy < 0.00127439 Ry iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.73E-07, avg # of iterations = 3.0 total cpu time spent up to now is 2806.3 secs total energy = -752.89525811 Ry Harris-Foulkes estimate = -752.89536711 Ry estimated scf accuracy < 0.00029950 Ry iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.29E-07, avg # of iterations = 4.0 total cpu time spent up to now is 2820.2 secs total energy = -752.89531254 Ry Harris-Foulkes estimate = -752.89532028 Ry estimated scf accuracy < 0.00001786 Ry iteration # 8 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.36E-08, avg # of iterations = 3.0 total cpu time spent up to now is 2835.9 secs total energy = -752.89531676 Ry Harris-Foulkes estimate = -752.89531744 Ry estimated scf accuracy < 0.00000187 Ry iteration # 9 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.42E-09, avg # of iterations = 3.0 total cpu time spent up to now is 2851.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 18151 PWs) bands (ev): -12.1510 -7.0864 -7.0864 -6.9792 -6.0286 -5.8129 -5.8129 -2.7513 -1.8132 -1.6920 -1.0004 -0.9823 -0.9656 -0.9656 -0.8760 -0.8603 -0.8257 -0.8257 -0.7761 -0.7761 -0.7448 -0.7448 -0.6807 -0.2907 -0.2907 -0.2616 -0.1053 -0.0704 -0.0704 -0.0668 0.1299 0.1299 0.2990 0.2990 0.3129 0.3648 0.5286 0.5286 0.5879 0.5879 0.6915 0.6915 0.7755 0.7755 0.8622 0.9705 0.9705 1.0146 1.0940 1.0940 1.1753 1.1753 1.2861 1.2861 1.5677 1.6399 1.8676 1.8676 4.1434 4.1434 4.1509 4.7395 4.7651 4.7651 6.9997 7.8024 7.8024 7.9878 8.1360 8.2056 8.2780 8.2780 8.5242 8.5242 9.8396 9.8396 10.1461 10.2477 10.2591 the Fermi energy is 7.7857 ev ! total energy = -752.89531681 Ry Harris-Foulkes estimate = -752.89531711 Ry estimated scf accuracy < 0.00000036 Ry The total energy is the sum of the following terms: one-electron contribution = -2076.52525549 Ry hartree contribution = 1123.87781247 Ry xc contribution = -132.54392379 Ry ewald contribution = 332.29911750 Ry smearing contrib. (-TS) = -0.00306750 Ry convergence has been achieved in 9 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00086227 -0.00149350 -0.03071991 atom 2 type 1 force = 0.00086227 0.00149350 -0.03071991 atom 3 type 1 force = -0.00172455 0.00000000 -0.03071991 atom 4 type 1 force = 0.00426939 0.00739480 -0.01792716 atom 5 type 1 force = 0.00426939 -0.00739480 -0.01792716 atom 6 type 1 force = -0.00853878 0.00000000 -0.01792716 atom 7 type 1 force = -0.00000000 0.00000000 -0.00771537 atom 8 type 1 force = -0.00000000 -0.00000000 -0.00771537 atom 9 type 1 force = 0.00000000 -0.00000000 -0.04598751 atom 10 type 2 force = 0.00000000 0.00000000 0.00046225 atom 11 type 2 force = -0.00284261 -0.01875409 0.03440583 atom 12 type 2 force = 0.00000000 -0.00000000 0.00046225 atom 13 type 2 force = -0.00284261 0.01875409 0.03440583 atom 14 type 2 force = 0.01766282 0.00691528 0.03440583 atom 15 type 2 force = -0.01482021 0.01183881 0.03440583 atom 16 type 2 force = -0.01482021 -0.01183881 0.03440583 atom 17 type 2 force = 0.01766282 -0.00691528 0.03440583 Total force = 0.124574 Total SCF correction = 0.002069 number of scf cycles = 16 number of bfgs steps = 15 energy old = -752.8712299458 Ry energy new = -752.8953168076 Ry CASE: energy _new < energy _old new trust radius = 0.0774367668 bohr new conv_thr = 0.0000004599 Ry ATOMIC_POSITIONS (crystal) Ag 0.666666667 -0.002677944 0.118987306 Ag -0.002677944 0.336011277 0.118987306 Ag 0.336011277 0.666666667 0.118987306 Ag 0.336446667 -0.003113333 0.284270223 Ag 0.666666667 0.336446667 0.284270223 Ag -0.003113333 0.666666667 0.284270223 Ag -0.000000000 0.000000000 0.433732904 Ag 0.333333333 0.333333333 0.433732904 Ag 0.666666667 0.666666667 0.448389593 C 0.000000000 -0.000000000 0.603568261 C 0.498744244 0.000449487 0.592826594 C 0.333333333 0.333333333 0.603568261 C 0.832527064 0.332883846 0.592826594 C 0.000449487 0.500806269 0.592826594 C 0.500806269 0.498744244 0.592826594 C 0.332883846 0.834589089 0.592826594 C 0.834589089 0.832527064 0.592826594 Writing output data file pwscf.save NEW-OLD atomic charge density approx. for the potential total cpu time spent up to now is 2858.8 secs per-process dynamical memory: 132.7 Mb Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 5.0 total cpu time spent up to now is 2891.3 secs total energy = -752.91145540 Ry Harris-Foulkes estimate = -752.91635981 Ry estimated scf accuracy < 0.00725652 Ry iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.54E-06, avg # of iterations = 4.0 total cpu time spent up to now is 2909.8 secs total energy = -752.89765580 Ry Harris-Foulkes estimate = -752.92799561 Ry estimated scf accuracy < 0.19708459 Ry iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.54E-06, avg # of iterations = 4.0 total cpu time spent up to now is 2926.7 secs total energy = -752.91300795 Ry Harris-Foulkes estimate = -752.91572275 Ry estimated scf accuracy < 0.01726953 Ry iteration # 4 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.54E-06, avg # of iterations = 3.0 total cpu time spent up to now is 2940.5 secs total energy = -752.91435639 Ry Harris-Foulkes estimate = -752.91456685 Ry estimated scf accuracy < 0.00060276 Ry iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.60E-07, avg # of iterations = 3.0 total cpu time spent up to now is 2955.1 secs total energy = -752.91442261 Ry Harris-Foulkes estimate = -752.91448494 Ry estimated scf accuracy < 0.00014470 Ry iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-07, avg # of iterations = 4.0 total cpu time spent up to now is 2969.4 secs total energy = -752.91445287 Ry Harris-Foulkes estimate = -752.91447153 Ry estimated scf accuracy < 0.00006752 Ry iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.15E-08, avg # of iterations = 3.0 total cpu time spent up to now is 2982.7 secs total energy = -752.91446162 Ry Harris-Foulkes estimate = -752.91446342 Ry estimated scf accuracy < 0.00000423 Ry iteration # 8 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.23E-09, avg # of iterations = 4.0 total cpu time spent up to now is 2997.8 secs total energy = -752.91446256 Ry Harris-Foulkes estimate = -752.91446279 Ry estimated scf accuracy < 0.00000057 Ry iteration # 9 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.34E-10, avg # of iterations = 3.0 total cpu time spent up to now is 3012.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 18151 PWs) bands (ev): -12.1466 -7.0984 -7.0984 -6.9501 -6.0354 -5.8111 -5.8111 -2.7083 -1.7633 -1.6496 -0.9631 -0.9272 -0.9272 -0.9177 -0.8340 -0.8227 -0.7840 -0.7840 -0.7343 -0.7343 -0.6978 -0.6978 -0.6802 -0.2474 -0.2340 -0.2340 -0.0502 -0.0259 -0.0259 -0.0148 0.1735 0.1735 0.3228 0.3228 0.3540 0.4110 0.5498 0.5498 0.6345 0.6345 0.7065 0.7065 0.7907 0.7907 0.8213 0.9781 0.9781 1.0293 1.1448 1.1448 1.1882 1.1882 1.2959 1.2959 1.5858 1.6513 1.8497 1.8497 4.1331 4.1331 4.1604 4.7217 4.7217 4.7310 6.9509 7.8417 7.8417 7.9709 8.1804 8.1960 8.3229 8.3229 8.5592 8.5592 9.8237 9.8237 10.1439 10.2295 10.2835 the Fermi energy is 7.8250 ev ! total energy = -752.91446265 Ry Harris-Foulkes estimate = -752.91446268 Ry estimated scf accuracy < 0.00000004 Ry The total energy is the sum of the following terms: one-electron contribution = -2042.57452223 Ry hartree contribution = 1106.99505406 Ry xc contribution = -132.52182372 Ry ewald contribution = 315.18989971 Ry smearing contrib. (-TS) = -0.00307047 Ry convergence has been achieved in 9 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00081120 -0.00140504 -0.02912968 atom 2 type 1 force = 0.00081120 0.00140504 -0.02912968 atom 3 type 1 force = -0.00162240 0.00000000 -0.02912968 atom 4 type 1 force = 0.00304167 0.00526832 -0.02000084 atom 5 type 1 force = 0.00304167 -0.00526832 -0.02000084 atom 6 type 1 force = -0.00608333 0.00000000 -0.02000084 atom 7 type 1 force = -0.00000000 -0.00000000 -0.00556472 atom 8 type 1 force = -0.00000000 0.00000000 -0.00556472 atom 9 type 1 force = 0.00000000 0.00000000 -0.03465339 atom 10 type 2 force = 0.00000000 0.00000000 0.00075127 atom 11 type 2 force = 0.00974685 -0.02903723 0.03194531 atom 12 type 2 force = 0.00000000 0.00000000 0.00075127 atom 13 type 2 force = 0.00974685 0.02903723 0.03194531 atom 14 type 2 force = 0.02027355 0.02295963 0.03194531 atom 15 type 2 force = -0.03002040 0.00607760 0.03194531 atom 16 type 2 force = -0.03002040 -0.00607760 0.03194531 atom 17 type 2 force = 0.02027355 -0.02295963 0.03194531 Total force = 0.129925 Total SCF correction = 0.000949 number of scf cycles = 17 number of bfgs steps = 16 energy old = -752.8953168076 Ry energy new = -752.9144626452 Ry CASE: energy _new < energy _old WARNING: bfgs curvature condition failed, Theta= 0.952 new trust radius = 0.0851804435 bohr new conv_thr = 0.0000003465 Ry ATOMIC_POSITIONS (crystal) Ag 0.666666667 -0.002320331 0.116958250 Ag -0.002320331 0.335653664 0.116958250 Ag 0.335653664 0.666666667 0.116958250 Ag 0.338077147 -0.004743814 0.283028937 Ag 0.666666667 0.338077147 0.283028937 Ag -0.004743814 0.666666667 0.283028937 Ag -0.000000000 0.000000000 0.433256221 Ag 0.333333333 0.333333333 0.433256221 Ag 0.666666667 0.666666667 0.445534115 C 0.000000000 -0.000000000 0.603788821 C 0.498854328 -0.000079287 0.595023052 C 0.333333333 0.333333333 0.603788821 C 0.832108374 0.333412620 0.595023052 C -0.000079287 0.501224959 0.595023052 C 0.501224959 0.498854328 0.595023052 C 0.333412620 0.834479006 0.595023052 C 0.834479006 0.832108374 0.595023052 Writing output data file pwscf.save NEW-OLD atomic charge density approx. for the potential total cpu time spent up to now is 3020.5 secs per-process dynamical memory: 132.7 Mb Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 5.0 total cpu time spent up to now is 3052.6 secs total energy = -752.93349103 Ry Harris-Foulkes estimate = -752.93795637 Ry estimated scf accuracy < 0.00714808 Ry iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.46E-06, avg # of iterations = 3.0 total cpu time spent up to now is 3070.6 secs total energy = -752.92156282 Ry Harris-Foulkes estimate = -752.94500896 Ry estimated scf accuracy < 0.15024462 Ry iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.46E-06, avg # of iterations = 3.0 total cpu time spent up to now is 3087.2 secs total energy = -752.93402738 Ry Harris-Foulkes estimate = -752.93752649 Ry estimated scf accuracy < 0.02433441 Ry iteration # 4 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.46E-06, avg # of iterations = 3.0 total cpu time spent up to now is 3101.2 secs total energy = -752.93573031 Ry Harris-Foulkes estimate = -752.93608157 Ry estimated scf accuracy < 0.00109834 Ry iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.38E-07, avg # of iterations = 3.0 total cpu time spent up to now is 3115.5 secs total energy = -752.93583783 Ry Harris-Foulkes estimate = -752.93588470 Ry estimated scf accuracy < 0.00017014 Ry iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-07, avg # of iterations = 4.0 total cpu time spent up to now is 3129.6 secs total energy = -752.93585066 Ry Harris-Foulkes estimate = -752.93589032 Ry estimated scf accuracy < 0.00015002 Ry iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-07, avg # of iterations = 3.0 total cpu time spent up to now is 3142.9 secs total energy = -752.93586555 Ry Harris-Foulkes estimate = -752.93586836 Ry estimated scf accuracy < 0.00000960 Ry iteration # 8 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.32E-09, avg # of iterations = 3.0 total cpu time spent up to now is 3157.3 secs total energy = -752.93586715 Ry Harris-Foulkes estimate = -752.93586772 Ry estimated scf accuracy < 0.00000123 Ry iteration # 9 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.40E-10, avg # of iterations = 3.0 total cpu time spent up to now is 3172.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 18151 PWs) bands (ev): -12.1339 -7.0797 -7.0797 -6.9605 -6.0155 -5.8156 -5.8156 -2.6621 -1.7133 -1.5971 -0.9296 -0.8864 -0.8864 -0.8496 -0.8047 -0.7662 -0.7425 -0.7425 -0.6915 -0.6915 -0.6765 -0.6484 -0.6484 -0.2280 -0.1789 -0.1789 0.0032 0.0182 0.0182 0.0352 0.2189 0.2189 0.3465 0.3465 0.3946 0.4554 0.5774 0.5774 0.6718 0.6718 0.7250 0.7250 0.8114 0.8114 0.8237 0.9708 0.9708 1.0437 1.1922 1.1922 1.2139 1.2139 1.3095 1.3095 1.6061 1.6705 1.8415 1.8415 4.1291 4.1291 4.1640 4.7014 4.7027 4.7027 6.8864 7.8865 7.8865 7.9659 8.1795 8.2584 8.3640 8.3640 8.5919 8.5919 9.8118 9.8118 10.1063 10.2426 10.3050 the Fermi energy is 7.8695 ev ! total energy = -752.93586734 Ry Harris-Foulkes estimate = -752.93586755 Ry estimated scf accuracy < 0.00000026 Ry The total energy is the sum of the following terms: one-electron contribution = -2001.52937052 Ry hartree contribution = 1086.56903986 Ry xc contribution = -132.49661089 Ry ewald contribution = 294.52422027 Ry smearing contrib. (-TS) = -0.00314606 Ry convergence has been achieved in 9 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00069131 -0.00119739 -0.02790381 atom 2 type 1 force = 0.00069131 0.00119739 -0.02790381 atom 3 type 1 force = -0.00138263 0.00000000 -0.02790381 atom 4 type 1 force = 0.00172555 0.00298874 -0.02185691 atom 5 type 1 force = 0.00172555 -0.00298874 -0.02185691 atom 6 type 1 force = -0.00345110 0.00000000 -0.02185691 atom 7 type 1 force = 0.00000000 0.00000000 -0.00291661 atom 8 type 1 force = 0.00000000 -0.00000000 -0.00291661 atom 9 type 1 force = 0.00000000 0.00000000 -0.02210427 atom 10 type 2 force = 0.00000000 0.00000000 0.00142399 atom 11 type 2 force = 0.01184545 -0.03009426 0.02906194 atom 12 type 2 force = 0.00000000 0.00000000 0.00142399 atom 13 type 2 force = 0.01184545 0.03009426 0.02906194 atom 14 type 2 force = 0.02013967 0.02530560 0.02906194 atom 15 type 2 force = -0.03198512 0.00478867 0.02906194 atom 16 type 2 force = -0.03198512 -0.00478867 0.02906194 atom 17 type 2 force = 0.02013967 -0.02530560 0.02906194 Total force = 0.125154 Total SCF correction = 0.001429 number of scf cycles = 18 number of bfgs steps = 17 energy old = -752.9144626452 Ry energy new = -752.9358673382 Ry CASE: energy _new < energy _old new trust radius = 0.1277706652 bohr new conv_thr = 0.0000003199 Ry ATOMIC_POSITIONS (crystal) Ag 0.666666667 -0.001738200 0.113477835 Ag -0.001738200 0.335071534 0.113477835 Ag 0.335071534 0.666666667 0.113477835 Ag 0.340459810 -0.007126477 0.280752882 Ag 0.666666667 0.340459810 0.280752882 Ag -0.007126477 0.666666667 0.280752882 Ag -0.000000000 0.000000000 0.432573086 Ag 0.333333333 0.333333333 0.432573086 Ag 0.666666667 0.666666667 0.441250897 C 0.000000000 -0.000000000 0.604203016 C 0.499143418 -0.000511122 0.598704803 C 0.333333333 0.333333333 0.604203016 C 0.831965630 0.333844455 0.598704803 C -0.000511122 0.501367704 0.598704803 C 0.501367704 0.499143418 0.598704803 C 0.333844455 0.834189915 0.598704803 C 0.834189915 0.831965630 0.598704803 Writing output data file pwscf.save NEW-OLD atomic charge density approx. for the potential total cpu time spent up to now is 3180.8 secs per-process dynamical memory: 132.7 Mb Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 7.0 total cpu time spent up to now is 3215.6 secs total energy = -752.96428412 Ry Harris-Foulkes estimate = -752.97465781 Ry estimated scf accuracy < 0.01718404 Ry iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.31E-05, avg # of iterations = 4.0 total cpu time spent up to now is 3233.4 secs total energy = -752.94437658 Ry Harris-Foulkes estimate = -752.98179409 Ry estimated scf accuracy < 0.21478952 Ry iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.31E-05, avg # of iterations = 3.0 total cpu time spent up to now is 3249.7 secs total energy = -752.96160229 Ry Harris-Foulkes estimate = -752.97661829 Ry estimated scf accuracy < 0.11171009 Ry iteration # 4 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.31E-05, avg # of iterations = 4.0 total cpu time spent up to now is 3264.8 secs total energy = -752.96849793 Ry Harris-Foulkes estimate = -752.97054097 Ry estimated scf accuracy < 0.00716140 Ry iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.47E-06, avg # of iterations = 2.0 total cpu time spent up to now is 3278.2 secs total energy = -752.96904783 Ry Harris-Foulkes estimate = -752.96932206 Ry estimated scf accuracy < 0.00125467 Ry iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.58E-07, avg # of iterations = 4.0 total cpu time spent up to now is 3292.5 secs total energy = -752.96912543 Ry Harris-Foulkes estimate = -752.96931463 Ry estimated scf accuracy < 0.00084937 Ry iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.48E-07, avg # of iterations = 3.0 total cpu time spent up to now is 3306.0 secs total energy = -752.96917072 Ry Harris-Foulkes estimate = -752.96920024 Ry estimated scf accuracy < 0.00013710 Ry iteration # 8 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-07, avg # of iterations = 3.0 total cpu time spent up to now is 3319.7 secs total energy = -752.96917986 Ry Harris-Foulkes estimate = -752.96918445 Ry estimated scf accuracy < 0.00001926 Ry iteration # 9 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.47E-08, avg # of iterations = 3.0 total cpu time spent up to now is 3333.3 secs total energy = -752.96918175 Ry Harris-Foulkes estimate = -752.96918236 Ry estimated scf accuracy < 0.00000205 Ry iteration # 10 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-09, avg # of iterations = 3.0 total cpu time spent up to now is 3348.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 18151 PWs) bands (ev): -12.0953 -7.0289 -7.0289 -6.9618 -5.9544 -5.8082 -5.8082 -2.5987 -1.6497 -1.5172 -0.8925 -0.8338 -0.8338 -0.7635 -0.7611 -0.6943 -0.6943 -0.6928 -0.6607 -0.6367 -0.6367 -0.5836 -0.5836 -0.2040 -0.1100 -0.1100 0.0697 0.0733 0.0733 0.0958 0.2768 0.2768 0.3721 0.3721 0.4450 0.5067 0.6182 0.6182 0.7077 0.7077 0.7438 0.7438 0.8470 0.8470 0.8531 0.9588 0.9588 1.0577 1.2389 1.2389 1.2648 1.2648 1.3254 1.3254 1.6277 1.7029 1.8391 1.8391 4.1471 4.1471 4.1512 4.6820 4.7046 4.7046 6.7626 7.9566 7.9566 7.9848 8.1987 8.3361 8.4164 8.4164 8.6335 8.6335 9.7891 9.7891 10.0277 10.2764 10.3195 the Fermi energy is 7.9351 ev ! total energy = -752.96918211 Ry Harris-Foulkes estimate = -752.96918222 Ry estimated scf accuracy < 0.00000017 Ry The total energy is the sum of the following terms: one-electron contribution = -1931.20465556 Ry hartree contribution = 1051.55015086 Ry xc contribution = -132.45818144 Ry ewald contribution = 259.14709822 Ry smearing contrib. (-TS) = -0.00359418 Ry convergence has been achieved in 10 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00034812 -0.00060296 -0.02711403 atom 2 type 1 force = 0.00034812 0.00060296 -0.02711403 atom 3 type 1 force = -0.00069624 0.00000000 -0.02711403 atom 4 type 1 force = 0.00045791 0.00079312 -0.02316880 atom 5 type 1 force = 0.00045791 -0.00079312 -0.02316880 atom 6 type 1 force = -0.00091582 0.00000000 -0.02316880 atom 7 type 1 force = -0.00000000 0.00000000 0.00173638 atom 8 type 1 force = -0.00000000 0.00000000 0.00173638 atom 9 type 1 force = 0.00000000 0.00000000 -0.01054435 atom 10 type 2 force = 0.00000000 0.00000000 0.00122931 atom 11 type 2 force = 0.01112366 -0.02084360 0.02591024 atom 12 type 2 force = 0.00000000 -0.00000000 0.00122931 atom 13 type 2 force = 0.01112366 0.02084360 0.02591024 atom 14 type 2 force = 0.01248926 0.02005517 0.02591024 atom 15 type 2 force = -0.02361292 0.00078843 0.02591024 atom 16 type 2 force = -0.02361292 -0.00078843 0.02591024 atom 17 type 2 force = 0.01248926 -0.02005517 0.02591024 Total force = 0.106383 Total SCF correction = 0.001357 number of scf cycles = 19 number of bfgs steps = 18 energy old = -752.9358673382 Ry energy new = -752.9691821065 Ry CASE: energy _new < energy _old new trust radius = 0.1916559979 bohr new conv_thr = 0.0000002711 Ry ATOMIC_POSITIONS (crystal) Ag 0.666666667 -0.000891106 0.107756823 Ag -0.000891106 0.334224439 0.107756823 Ag 0.334224439 0.666666667 0.107756823 Ag 0.343945045 -0.010611712 0.276897354 Ag 0.666666667 0.343945045 0.276897354 Ag -0.010611712 0.666666667 0.276897354 Ag -0.000000000 0.000000000 0.431702022 Ag 0.333333333 0.333333333 0.431702022 Ag 0.666666667 0.666666667 0.434826072 C 0.000000000 -0.000000000 0.604854597 C 0.500149955 -0.002027705 0.604637039 C 0.333333333 0.333333333 0.604854597 C 0.831455583 0.335361039 0.604637039 C -0.002027705 0.501877750 0.604637039 C 0.501877750 0.500149955 0.604637039 C 0.335361039 0.833183378 0.604637039 C 0.833183378 0.831455583 0.604637039 Writing output data file pwscf.save NEW-OLD atomic charge density approx. for the potential total cpu time spent up to now is 3356.5 secs per-process dynamical memory: 132.7 Mb Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 8.0 total cpu time spent up to now is 3395.2 secs total energy = -753.00053560 Ry Harris-Foulkes estimate = -753.02745527 Ry estimated scf accuracy < 0.04521994 Ry iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.45E-05, avg # of iterations = 4.0 total cpu time spent up to now is 3412.0 secs total energy = -752.96332062 Ry Harris-Foulkes estimate = -753.03096156 Ry estimated scf accuracy < 0.27836121 Ry iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.45E-05, avg # of iterations = 4.0 total cpu time spent up to now is 3429.2 secs total energy = -753.00369838 Ry Harris-Foulkes estimate = -753.04582467 Ry estimated scf accuracy < 0.27360653 Ry iteration # 4 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.45E-05, avg # of iterations = 4.0 total cpu time spent up to now is 3444.3 secs total energy = -753.01209614 Ry Harris-Foulkes estimate = -753.01512074 Ry estimated scf accuracy < 0.02377655 Ry iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.82E-05, avg # of iterations = 2.0 total cpu time spent up to now is 3456.9 secs total energy = -753.01255980 Ry Harris-Foulkes estimate = -753.01323632 Ry estimated scf accuracy < 0.00525254 Ry iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.01E-06, avg # of iterations = 2.0 total cpu time spent up to now is 3469.8 secs total energy = -753.01289998 Ry Harris-Foulkes estimate = -753.01307246 Ry estimated scf accuracy < 0.00106414 Ry iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.12E-07, avg # of iterations = 3.0 total cpu time spent up to now is 3483.0 secs total energy = -753.01297622 Ry Harris-Foulkes estimate = -753.01302424 Ry estimated scf accuracy < 0.00032873 Ry iteration # 8 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.51E-07, avg # of iterations = 3.0 total cpu time spent up to now is 3496.5 secs total energy = -753.01299995 Ry Harris-Foulkes estimate = -753.01301647 Ry estimated scf accuracy < 0.00008966 Ry iteration # 9 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.84E-08, avg # of iterations = 4.0 total cpu time spent up to now is 3510.2 secs total energy = -753.01300627 Ry Harris-Foulkes estimate = -753.01300913 Ry estimated scf accuracy < 0.00001827 Ry iteration # 10 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-08, avg # of iterations = 3.0 total cpu time spent up to now is 3523.8 secs total energy = -753.01300762 Ry Harris-Foulkes estimate = -753.01300864 Ry estimated scf accuracy < 0.00000915 Ry iteration # 11 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.98E-09, avg # of iterations = 1.0 total cpu time spent up to now is 3536.9 secs total energy = -753.01300812 Ry Harris-Foulkes estimate = -753.01300831 Ry estimated scf accuracy < 0.00000157 Ry iteration # 12 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-09, avg # of iterations = 3.0 total cpu time spent up to now is 3549.9 secs total energy = -753.01300823 Ry Harris-Foulkes estimate = -753.01300831 Ry estimated scf accuracy < 0.00000122 Ry iteration # 13 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.34E-10, avg # of iterations = 1.0 total cpu time spent up to now is 3562.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 18151 PWs) bands (ev): -11.9940 -6.9590 -6.9590 -6.8093 -5.8493 -5.7235 -5.7235 -2.4974 -1.5710 -1.4091 -0.8346 -0.7531 -0.7531 -0.6846 -0.6337 -0.6194 -0.6194 -0.5974 -0.5886 -0.5448 -0.5448 -0.4960 -0.4960 -0.1753 -0.0437 -0.0437 0.1269 0.1269 0.1346 0.1502 0.3317 0.3317 0.4020 0.4020 0.4960 0.5490 0.6621 0.6621 0.7157 0.7157 0.7779 0.7779 0.8660 0.9592 0.9592 0.9826 0.9826 1.0695 1.2864 1.2864 1.3204 1.3204 1.3417 1.3417 1.6444 1.7596 1.8459 1.8459 4.0984 4.2281 4.2281 4.7428 4.7428 4.7797 6.5372 8.0452 8.0776 8.0776 8.2493 8.4317 8.5018 8.5018 8.7041 8.7041 9.7565 9.7565 9.9032 10.3044 10.3206 the Fermi energy is 8.0351 ev ! total energy = -753.01300827 Ry Harris-Foulkes estimate = -753.01300827 Ry estimated scf accuracy < 2.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -1818.28360406 Ry hartree contribution = 995.31313310 Ry xc contribution = -132.40346854 Ry ewald contribution = 202.36437667 Ry smearing contrib. (-TS) = -0.00344544 Ry convergence has been achieved in 13 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = -0.00112062 0.00194098 -0.02369994 atom 2 type 1 force = -0.00112062 -0.00194098 -0.02369994 atom 3 type 1 force = 0.00224125 -0.00000000 -0.02369994 atom 4 type 1 force = 0.00083126 0.00143978 -0.02191589 atom 5 type 1 force = 0.00083126 -0.00143978 -0.02191589 atom 6 type 1 force = -0.00166252 0.00000000 -0.02191589 atom 7 type 1 force = -0.00000000 -0.00000000 0.00760193 atom 8 type 1 force = -0.00000000 0.00000000 0.00760193 atom 9 type 1 force = 0.00000000 0.00000000 0.00268860 atom 10 type 2 force = 0.00000000 0.00000000 0.00117898 atom 11 type 2 force = 0.00891229 -0.00912776 0.01943284 atom 12 type 2 force = 0.00000000 -0.00000000 0.00117898 atom 13 type 2 force = 0.00891229 0.00912776 0.01943284 atom 14 type 2 force = 0.00344873 0.01228215 0.01943284 atom 15 type 2 force = -0.01236102 -0.00315439 0.01943284 atom 16 type 2 force = -0.01236102 0.00315439 0.01943284 atom 17 type 2 force = 0.00344873 -0.01228215 0.01943284 Total force = 0.080729 Total SCF correction = 0.000146 number of scf cycles = 20 number of bfgs steps = 19 energy old = -752.9691821065 Ry energy new = -753.0130082716 Ry CASE: energy _new < energy _old new trust radius = 0.2874839968 bohr new conv_thr = 0.0000002370 Ry ATOMIC_POSITIONS (crystal) Ag 0.666666667 -0.000094872 0.098467619 Ag -0.000094872 0.333428205 0.098467619 Ag 0.333428205 0.666666667 0.098467619 Ag 0.349768579 -0.016435246 0.270516656 Ag 0.666666667 0.349768579 0.270516656 Ag -0.016435246 0.666666667 0.270516656 Ag -0.000000000 0.000000000 0.430681559 Ag 0.333333333 0.333333333 0.430681559 Ag 0.666666667 0.666666667 0.425188833 C 0.000000000 -0.000000000 0.605893289 C 0.502375481 -0.005435599 0.614072120 C 0.333333333 0.333333333 0.605893289 C 0.830273215 0.338768932 0.614072120 C -0.005435599 0.503060118 0.614072120 C 0.503060118 0.502375481 0.614072120 C 0.338768932 0.830957853 0.614072120 C 0.830957853 0.830273215 0.614072120 Writing output data file pwscf.save NEW-OLD atomic charge density approx. for the potential total cpu time spent up to now is 3570.7 secs per-process dynamical memory: 132.7 Mb Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 8.0 total cpu time spent up to now is 3612.8 secs total energy = -753.02219139 Ry Harris-Foulkes estimate = -753.09262236 Ry estimated scf accuracy < 0.11434844 Ry iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.73E-05, avg # of iterations = 3.0 total cpu time spent up to now is 3629.1 secs total energy = -752.95022455 Ry Harris-Foulkes estimate = -753.09974976 Ry estimated scf accuracy < 0.49296246 Ry iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.73E-05, avg # of iterations = 5.0 total cpu time spent up to now is 3646.4 secs total energy = -753.03901213 Ry Harris-Foulkes estimate = -753.12365080 Ry estimated scf accuracy < 0.39325436 Ry iteration # 4 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.73E-05, avg # of iterations = 5.0 total cpu time spent up to now is 3662.1 secs total energy = -753.05266569 Ry Harris-Foulkes estimate = -753.06253704 Ry estimated scf accuracy < 0.07299701 Ry iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.57E-05, avg # of iterations = 2.0 total cpu time spent up to now is 3674.8 secs total energy = -753.05529904 Ry Harris-Foulkes estimate = -753.05661687 Ry estimated scf accuracy < 0.00592563 Ry iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.52E-06, avg # of iterations = 3.0 total cpu time spent up to now is 3689.1 secs total energy = -753.05584177 Ry Harris-Foulkes estimate = -753.05666467 Ry estimated scf accuracy < 0.00912871 Ry iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.52E-06, avg # of iterations = 2.0 total cpu time spent up to now is 3701.9 secs total energy = -753.05623823 Ry Harris-Foulkes estimate = -753.05627125 Ry estimated scf accuracy < 0.00025274 Ry iteration # 8 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.93E-07, avg # of iterations = 4.0 total cpu time spent up to now is 3716.0 secs total energy = -753.05624947 Ry Harris-Foulkes estimate = -753.05626695 Ry estimated scf accuracy < 0.00010142 Ry iteration # 9 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.74E-08, avg # of iterations = 2.0 total cpu time spent up to now is 3728.8 secs total energy = -753.05624680 Ry Harris-Foulkes estimate = -753.05626560 Ry estimated scf accuracy < 0.00022170 Ry iteration # 10 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.74E-08, avg # of iterations = 2.0 total cpu time spent up to now is 3741.7 secs total energy = -753.05625456 Ry Harris-Foulkes estimate = -753.05626580 Ry estimated scf accuracy < 0.00023884 Ry iteration # 11 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.74E-08, avg # of iterations = 1.0 total cpu time spent up to now is 3754.6 secs total energy = -753.05626066 Ry Harris-Foulkes estimate = -753.05626085 Ry estimated scf accuracy < 0.00000355 Ry iteration # 12 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.71E-09, avg # of iterations = 1.0 total cpu time spent up to now is 3767.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 18151 PWs) bands (ev): -11.7620 -6.8142 -6.8142 -6.3801 -5.6958 -5.4274 -5.4274 -2.3686 -1.5170 -1.2985 -0.8021 -0.6594 -0.6594 -0.6055 -0.5411 -0.5411 -0.4648 -0.4280 -0.4280 -0.4233 -0.4029 -0.3915 -0.3915 -0.1635 -0.0248 -0.0248 0.1407 0.1407 0.1514 0.1599 0.3454 0.3454 0.4135 0.4135 0.5006 0.5576 0.6016 0.6016 0.7407 0.7407 0.8260 0.8260 0.9200 0.9644 0.9644 1.0601 1.2805 1.2805 1.3267 1.3267 1.3327 1.3327 1.3666 1.3666 1.6575 1.7522 1.8311 1.8311 3.9558 4.4398 4.4398 4.9131 4.9131 5.0616 6.1544 8.0985 8.2464 8.2464 8.2539 8.5705 8.6024 8.6024 8.8952 8.8952 9.7073 9.7074 9.7405 10.2419 10.3145 the Fermi energy is 8.1079 ev ! total energy = -753.05626071 Ry Harris-Foulkes estimate = -753.05626078 Ry estimated scf accuracy < 0.00000008 Ry The total energy is the sum of the following terms: one-electron contribution = -1643.35441557 Ry hartree contribution = 908.14036385 Ry xc contribution = -132.30609565 Ry ewald contribution = 114.46554369 Ry smearing contrib. (-TS) = -0.00165703 Ry convergence has been achieved in 12 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = -0.00302699 0.00524291 -0.01713763 atom 2 type 1 force = -0.00302699 -0.00524291 -0.01713763 atom 3 type 1 force = 0.00605399 -0.00000000 -0.01713763 atom 4 type 1 force = -0.00124708 -0.00216000 -0.01916539 atom 5 type 1 force = -0.00124708 0.00216000 -0.01916539 atom 6 type 1 force = 0.00249416 -0.00000000 -0.01916539 atom 7 type 1 force = 0.00000000 0.00000000 0.01491132 atom 8 type 1 force = 0.00000000 0.00000000 0.01491132 atom 9 type 1 force = 0.00000000 -0.00000000 0.02159074 atom 10 type 2 force = 0.00000000 0.00000000 0.01646043 atom 11 type 2 force = 0.00404977 -0.03087605 0.00409581 atom 12 type 2 force = 0.00000000 0.00000000 0.01646043 atom 13 type 2 force = 0.00404977 0.03087605 0.00409581 atom 14 type 2 force = 0.02471456 0.01894522 0.00409581 atom 15 type 2 force = -0.02876432 0.01193082 0.00409581 atom 16 type 2 force = -0.02876432 -0.01193082 0.00409581 atom 17 type 2 force = 0.02471456 -0.01894522 0.00409581 Total force = 0.097383 Total SCF correction = 0.001523 number of scf cycles = 21 number of bfgs steps = 20 energy old = -753.0130082716 Ry energy new = -753.0562607070 Ry CASE: energy _new < energy _old new trust radius = 0.1798606701 bohr new conv_thr = 0.0000003088 Ry ATOMIC_POSITIONS (crystal) Ag 0.666666667 -0.000497602 0.092439556 Ag -0.000497602 0.333830935 0.092439556 Ag 0.333830935 0.666666667 0.092439556 Ag 0.352883416 -0.019550083 0.266145059 Ag 0.666666667 0.352883416 0.266145059 Ag -0.019550083 0.666666667 0.266145059 Ag -0.000000000 0.000000000 0.430699648 Ag 0.333333333 0.333333333 0.430699648 Ag 0.666666667 0.666666667 0.420355456 C 0.000000000 -0.000000000 0.607335459 C 0.501689113 -0.004480377 0.619590760 C 0.333333333 0.333333333 0.607335459 C 0.830542070 0.337813710 0.619590760 C -0.004480377 0.502791264 0.619590760 C 0.502791264 0.501689113 0.619590760 C 0.337813710 0.831644220 0.619590760 C 0.831644220 0.830542070 0.619590760 Writing output data file pwscf.save NEW-OLD atomic charge density approx. for the potential total cpu time spent up to now is 3775.5 secs per-process dynamical memory: 132.7 Mb Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 6.0 total cpu time spent up to now is 3813.3 secs total energy = -753.05299812 Ry Harris-Foulkes estimate = -753.08410194 Ry estimated scf accuracy < 0.04718122 Ry iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.60E-05, avg # of iterations = 4.0 total cpu time spent up to now is 3832.1 secs total energy = -753.01693139 Ry Harris-Foulkes estimate = -753.15034430 Ry estimated scf accuracy < 0.71432763 Ry iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.60E-05, avg # of iterations = 5.0 total cpu time spent up to now is 3849.4 secs total energy = -753.06522897 Ry Harris-Foulkes estimate = -753.08282183 Ry estimated scf accuracy < 0.08687908 Ry iteration # 4 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.60E-05, avg # of iterations = 4.0 total cpu time spent up to now is 3863.4 secs total energy = -753.07039849 Ry Harris-Foulkes estimate = -753.07178504 Ry estimated scf accuracy < 0.00572815 Ry iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.37E-06, avg # of iterations = 4.0 total cpu time spent up to now is 3878.1 secs total energy = -753.07081614 Ry Harris-Foulkes estimate = -753.07186507 Ry estimated scf accuracy < 0.01200830 Ry iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.37E-06, avg # of iterations = 3.0 total cpu time spent up to now is 3891.5 secs total energy = -753.07130760 Ry Harris-Foulkes estimate = -753.07136726 Ry estimated scf accuracy < 0.00019444 Ry iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.48E-07, avg # of iterations = 3.0 total cpu time spent up to now is 3904.9 secs total energy = -753.07120202 Ry Harris-Foulkes estimate = -753.07139950 Ry estimated scf accuracy < 0.00349201 Ry iteration # 8 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.48E-07, avg # of iterations = 2.0 total cpu time spent up to now is 3917.6 secs total energy = -753.07130785 Ry Harris-Foulkes estimate = -753.07136232 Ry estimated scf accuracy < 0.00110162 Ry iteration # 9 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.48E-07, avg # of iterations = 1.0 total cpu time spent up to now is 3930.2 secs total energy = -753.07133685 Ry Harris-Foulkes estimate = -753.07133942 Ry estimated scf accuracy < 0.00004565 Ry iteration # 10 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.49E-08, avg # of iterations = 1.0 total cpu time spent up to now is 3942.7 secs total energy = -753.07133829 Ry Harris-Foulkes estimate = -753.07133857 Ry estimated scf accuracy < 0.00000464 Ry iteration # 11 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.54E-09, avg # of iterations = 1.0 total cpu time spent up to now is 3955.2 secs total energy = -753.07133847 Ry Harris-Foulkes estimate = -753.07133854 Ry estimated scf accuracy < 0.00000182 Ry iteration # 12 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-09, avg # of iterations = 1.0 total cpu time spent up to now is 3967.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 18151 PWs) bands (ev): -11.6512 -6.6864 -6.6864 -6.3161 -5.5686 -5.3114 -5.3114 -2.2884 -1.4836 -1.2518 -0.7840 -0.5982 -0.5982 -0.5660 -0.4970 -0.4970 -0.3738 -0.3612 -0.3612 -0.3141 -0.3141 -0.2916 -0.2908 -0.1488 -0.0045 -0.0045 0.1547 0.1547 0.1648 0.1820 0.3528 0.3528 0.4298 0.4298 0.5041 0.5555 0.5555 0.5857 0.7384 0.7384 0.8525 0.8525 0.9894 0.9894 1.0497 1.0681 1.3097 1.3097 1.3393 1.3393 1.3537 1.3537 1.4529 1.4529 1.6566 1.7007 1.8116 1.8116 3.8695 4.5243 4.5243 5.0538 5.0538 5.0997 5.9639 8.1229 8.2405 8.3210 8.3210 8.6516 8.6516 8.6746 8.9778 8.9778 9.6689 9.6860 9.6860 10.2347 10.2933 the Fermi energy is 8.1321 ev ! total energy = -753.07133850 Ry Harris-Foulkes estimate = -753.07133851 Ry estimated scf accuracy < 0.00000001 Ry The total energy is the sum of the following terms: one-electron contribution = -1533.78446868 Ry hartree contribution = 853.49673092 Ry xc contribution = -132.22776075 Ry ewald contribution = 59.44585095 Ry smearing contrib. (-TS) = -0.00169093 Ry convergence has been achieved in 12 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = -0.00306249 0.00530439 -0.01505465 atom 2 type 1 force = -0.00306249 -0.00530439 -0.01505465 atom 3 type 1 force = 0.00612499 -0.00000000 -0.01505465 atom 4 type 1 force = -0.00447854 -0.00775705 -0.01705290 atom 5 type 1 force = -0.00447854 0.00775705 -0.01705290 atom 6 type 1 force = 0.00895707 -0.00000000 -0.01705290 atom 7 type 1 force = 0.00000000 0.00000000 0.01664419 atom 8 type 1 force = 0.00000000 -0.00000000 0.01664419 atom 9 type 1 force = 0.00000000 0.00000000 0.02821707 atom 10 type 2 force = 0.00000000 0.00000000 0.03323771 atom 11 type 2 force = 0.00638831 -0.02299560 -0.00527637 atom 12 type 2 force = 0.00000000 0.00000000 0.03323771 atom 13 type 2 force = 0.00638831 0.02299560 -0.00527637 atom 14 type 2 force = 0.01672062 0.01703024 -0.00527637 atom 15 type 2 force = -0.02310893 0.00596537 -0.00527637 atom 16 type 2 force = -0.02310893 -0.00596537 -0.00527637 atom 17 type 2 force = 0.01672062 -0.01703024 -0.00527637 Total force = 0.095132 Total SCF correction = 0.000532 number of scf cycles = 22 number of bfgs steps = 21 energy old = -753.0562607070 Ry energy new = -753.0713384978 Ry CASE: energy _new < energy _old new trust radius = 0.1818421718 bohr new conv_thr = 0.0000003324 Ry ATOMIC_POSITIONS (crystal) Ag 0.666666667 -0.001743118 0.086356516 Ag -0.001743118 0.335076451 0.086356516 Ag 0.335076451 0.666666667 0.086356516 Ag 0.354329754 -0.020996421 0.261532062 Ag 0.666666667 0.354329754 0.261532062 Ag -0.020996421 0.666666667 0.261532062 Ag -0.000000000 0.000000000 0.431457217 Ag 0.333333333 0.333333333 0.431457217 Ag 0.666666667 0.666666667 0.417151696 C 0.000000000 -0.000000000 0.610323999 C 0.500434300 -0.001669917 0.624224035 C 0.333333333 0.333333333 0.610323999 C 0.832097716 0.335003251 0.624224035 C -0.001669917 0.501235618 0.624224035 C 0.501235618 0.500434300 0.624224035 C 0.335003251 0.832899033 0.624224035 C 0.832899033 0.832097716 0.624224035 Writing output data file pwscf.save NEW-OLD atomic charge density approx. for the potential total cpu time spent up to now is 3975.3 secs per-process dynamical memory: 132.7 Mb Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 6.0 total cpu time spent up to now is 4011.8 secs total energy = -753.06013128 Ry Harris-Foulkes estimate = -753.09620774 Ry estimated scf accuracy < 0.05052411 Ry iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.86E-05, avg # of iterations = 7.0 total cpu time spent up to now is 4031.8 secs total energy = -753.02969138 Ry Harris-Foulkes estimate = -753.21288121 Ry estimated scf accuracy < 0.96056854 Ry iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.86E-05, avg # of iterations = 7.0 total cpu time spent up to now is 4049.7 secs total energy = -753.07902173 Ry Harris-Foulkes estimate = -753.09037715 Ry estimated scf accuracy < 0.04931917 Ry iteration # 4 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.76E-05, avg # of iterations = 3.0 total cpu time spent up to now is 4063.3 secs total energy = -753.07277586 Ry Harris-Foulkes estimate = -753.08910968 Ry estimated scf accuracy < 0.23264586 Ry iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.76E-05, avg # of iterations = 2.0 total cpu time spent up to now is 4075.9 secs total energy = -753.08543364 Ry Harris-Foulkes estimate = -753.08727364 Ry estimated scf accuracy < 0.03511396 Ry iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.68E-05, avg # of iterations = 1.0 total cpu time spent up to now is 4088.4 secs total energy = -753.08498677 Ry Harris-Foulkes estimate = -753.08568461 Ry estimated scf accuracy < 0.01793547 Ry iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.37E-05, avg # of iterations = 1.0 total cpu time spent up to now is 4100.9 secs total energy = -753.08511480 Ry Harris-Foulkes estimate = -753.08511391 Ry estimated scf accuracy < 0.00597608 Ry iteration # 8 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.56E-06, avg # of iterations = 1.0 total cpu time spent up to now is 4113.4 secs total energy = -753.08512607 Ry Harris-Foulkes estimate = -753.08511776 Ry estimated scf accuracy < 0.00593093 Ry iteration # 9 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.53E-06, avg # of iterations = 1.0 total cpu time spent up to now is 4125.9 secs total energy = -753.08513699 Ry Harris-Foulkes estimate = -753.08512790 Ry estimated scf accuracy < 0.00575408 Ry iteration # 10 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.39E-06, avg # of iterations = 1.0 total cpu time spent up to now is 4138.5 secs total energy = -753.08490356 Ry Harris-Foulkes estimate = -753.08513728 Ry estimated scf accuracy < 0.00601371 Ry iteration # 11 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.39E-06, avg # of iterations = 1.0 total cpu time spent up to now is 4151.0 secs total energy = -753.08489011 Ry Harris-Foulkes estimate = -753.08496347 Ry estimated scf accuracy < 0.00088041 Ry iteration # 12 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.72E-07, avg # of iterations = 3.0 total cpu time spent up to now is 4163.9 secs total energy = -753.08492558 Ry Harris-Foulkes estimate = -753.08498759 Ry estimated scf accuracy < 0.00060274 Ry iteration # 13 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.60E-07, avg # of iterations = 2.0 total cpu time spent up to now is 4176.5 secs total energy = -753.08492951 Ry Harris-Foulkes estimate = -753.08493999 Ry estimated scf accuracy < 0.00010661 Ry iteration # 14 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.14E-08, avg # of iterations = 2.0 total cpu time spent up to now is 4189.5 secs total energy = -753.08493541 Ry Harris-Foulkes estimate = -753.08493362 Ry estimated scf accuracy < 0.00002389 Ry iteration # 15 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.82E-08, avg # of iterations = 1.0 total cpu time spent up to now is 4202.0 secs total energy = -753.08493783 Ry Harris-Foulkes estimate = -753.08493575 Ry estimated scf accuracy < 0.00002827 Ry iteration # 16 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.82E-08, avg # of iterations = 1.0 total cpu time spent up to now is 4214.6 secs total energy = -753.08492072 Ry Harris-Foulkes estimate = -753.08493823 Ry estimated scf accuracy < 0.00007488 Ry iteration # 17 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.82E-08, avg # of iterations = 3.0 total cpu time spent up to now is 4229.3 secs total energy = -753.08492485 Ry Harris-Foulkes estimate = -753.08493675 Ry estimated scf accuracy < 0.00026450 Ry iteration # 18 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.82E-08, avg # of iterations = 2.0 total cpu time spent up to now is 4242.0 secs total energy = -753.08493120 Ry Harris-Foulkes estimate = -753.08493152 Ry estimated scf accuracy < 0.00000858 Ry iteration # 19 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.55E-09, avg # of iterations = 1.0 total cpu time spent up to now is 4254.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 18151 PWs) bands (ev): -11.6031 -6.5706 -6.5706 -6.4250 -5.4457 -5.3019 -5.3019 -2.1894 -1.4321 -1.1864 -0.7182 -0.5082 -0.5082 -0.5059 -0.4307 -0.4307 -0.2852 -0.2815 -0.2815 -0.2267 -0.2267 -0.2259 -0.1633 -0.1130 0.0348 0.0348 0.1940 0.1940 0.1941 0.2273 0.3793 0.3793 0.4755 0.4755 0.5245 0.5422 0.5422 0.6352 0.7550 0.7550 0.9026 0.9026 1.0356 1.0356 1.1003 1.2039 1.3329 1.3329 1.3638 1.3638 1.3869 1.3869 1.4534 1.4534 1.6694 1.6737 1.8130 1.8130 3.8027 4.5498 4.5498 5.0408 5.1589 5.1589 5.8473 8.1771 8.2756 8.3953 8.3953 8.7094 8.7094 8.7784 8.9859 8.9859 9.5970 9.6934 9.6934 10.2608 10.2806 the Fermi energy is 8.1857 ev ! total energy = -753.08493137 Ry Harris-Foulkes estimate = -753.08493139 Ry estimated scf accuracy < 0.00000002 Ry The total energy is the sum of the following terms: one-electron contribution = -1426.18080328 Ry hartree contribution = 799.84335731 Ry xc contribution = -132.16210791 Ry ewald contribution = 5.41640748 Ry smearing contrib. (-TS) = -0.00178497 Ry convergence has been achieved in 19 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = -0.00259046 0.00448680 -0.01363546 atom 2 type 1 force = -0.00259046 -0.00448680 -0.01363546 atom 3 type 1 force = 0.00518091 -0.00000000 -0.01363546 atom 4 type 1 force = -0.00603882 -0.01045955 -0.01472976 atom 5 type 1 force = -0.00603882 0.01045955 -0.01472976 atom 6 type 1 force = 0.01207764 -0.00000000 -0.01472976 atom 7 type 1 force = 0.00000000 0.00000000 0.01477066 atom 8 type 1 force = 0.00000000 0.00000000 0.01477066 atom 9 type 1 force = 0.00000000 0.00000000 0.02854158 atom 10 type 2 force = 0.00000000 0.00000000 0.04414252 atom 11 type 2 force = 0.00407411 0.00287750 -0.01021205 atom 12 type 2 force = 0.00000000 -0.00000000 0.04414252 atom 13 type 2 force = 0.00407411 -0.00287750 -0.01021205 atom 14 type 2 force = -0.00452904 0.00208953 -0.01021205 atom 15 type 2 force = 0.00045493 -0.00496703 -0.01021205 atom 16 type 2 force = 0.00045493 0.00496703 -0.01021205 atom 17 type 2 force = -0.00452904 -0.00208953 -0.01021205 Total force = 0.087464 Total SCF correction = 0.000556 number of scf cycles = 23 number of bfgs steps = 22 energy old = -753.0713384978 Ry energy new = -753.0849313730 Ry CASE: energy _new < energy _old new trust radius = 0.2000263889 bohr new conv_thr = 0.0000004414 Ry ATOMIC_POSITIONS (crystal) Ag 0.666666667 -0.003468902 0.079673445 Ag -0.003468902 0.336802235 0.079673445 Ag 0.336802235 0.666666667 0.079673445 Ag 0.354755937 -0.021422603 0.256370815 Ag 0.666666667 0.354755937 0.256370815 Ag -0.021422603 0.666666667 0.256370815 Ag -0.000000000 0.000000000 0.432608026 Ag 0.333333333 0.333333333 0.432608026 Ag 0.666666667 0.666666667 0.414546085 C 0.000000000 -0.000000000 0.614774785 C 0.499698545 0.000525528 0.628713264 C 0.333333333 0.333333333 0.614774785 C 0.833557406 0.332807805 0.628713264 C 0.000525528 0.499775927 0.628713264 C 0.499775927 0.499698545 0.628713264 C 0.332807805 0.833634789 0.628713264 C 0.833634789 0.833557406 0.628713264 Writing output data file pwscf.save NEW-OLD atomic charge density approx. for the potential total cpu time spent up to now is 4262.2 secs per-process dynamical memory: 132.7 Mb Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 7.0 total cpu time spent up to now is 4299.5 secs total energy = -753.06955004 Ry Harris-Foulkes estimate = -753.11112597 Ry estimated scf accuracy < 0.05745314 Ry iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.39E-05, avg # of iterations = 7.0 total cpu time spent up to now is 4319.6 secs total energy = -753.03726507 Ry Harris-Foulkes estimate = -753.24554958 Ry estimated scf accuracy < 1.04997145 Ry iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.39E-05, avg # of iterations = 6.0 total cpu time spent up to now is 4337.4 secs total energy = -753.09236202 Ry Harris-Foulkes estimate = -753.10390037 Ry estimated scf accuracy < 0.04814145 Ry iteration # 4 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.67E-05, avg # of iterations = 3.0 total cpu time spent up to now is 4351.0 secs total energy = -753.08688514 Ry Harris-Foulkes estimate = -753.10475094 Ry estimated scf accuracy < 0.26366654 Ry iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.67E-05, avg # of iterations = 2.0 total cpu time spent up to now is 4363.8 secs total energy = -753.09935100 Ry Harris-Foulkes estimate = -753.10069215 Ry estimated scf accuracy < 0.03134724 Ry iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.39E-05, avg # of iterations = 1.0 total cpu time spent up to now is 4376.3 secs total energy = -753.09868078 Ry Harris-Foulkes estimate = -753.09960442 Ry estimated scf accuracy < 0.02140896 Ry iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.63E-05, avg # of iterations = 1.0 total cpu time spent up to now is 4388.8 secs total energy = -753.09884229 Ry Harris-Foulkes estimate = -753.09894928 Ry estimated scf accuracy < 0.00453485 Ry iteration # 8 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.46E-06, avg # of iterations = 1.0 total cpu time spent up to now is 4401.3 secs total energy = -753.09873287 Ry Harris-Foulkes estimate = -753.09886090 Ry estimated scf accuracy < 0.00328718 Ry iteration # 9 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.51E-06, avg # of iterations = 1.0 total cpu time spent up to now is 4413.8 secs total energy = -753.09876018 Ry Harris-Foulkes estimate = -753.09877537 Ry estimated scf accuracy < 0.00021689 Ry iteration # 10 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.66E-07, avg # of iterations = 4.0 total cpu time spent up to now is 4426.9 secs total energy = -753.09873873 Ry Harris-Foulkes estimate = -753.09877580 Ry estimated scf accuracy < 0.00056762 Ry iteration # 11 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.66E-07, avg # of iterations = 2.0 total cpu time spent up to now is 4439.5 secs total energy = -753.09875478 Ry Harris-Foulkes estimate = -753.09877468 Ry estimated scf accuracy < 0.00058136 Ry iteration # 12 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.66E-07, avg # of iterations = 1.0 total cpu time spent up to now is 4452.0 secs total energy = -753.09876562 Ry Harris-Foulkes estimate = -753.09876587 Ry estimated scf accuracy < 0.00000605 Ry iteration # 13 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.62E-09, avg # of iterations = 3.0 total cpu time spent up to now is 4464.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 18151 PWs) bands (ev): -11.5781 -6.5225 -6.4864 -6.4864 -5.3511 -5.3133 -5.3133 -2.0835 -1.3771 -1.1052 -0.6298 -0.4376 -0.4135 -0.4135 -0.3488 -0.3488 -0.2020 -0.2007 -0.2007 -0.1708 -0.1390 -0.1390 -0.0695 -0.0469 0.0774 0.0774 0.2246 0.2415 0.2415 0.2796 0.4106 0.4106 0.5267 0.5267 0.5464 0.5464 0.5469 0.6891 0.7831 0.7831 0.9656 0.9656 1.0909 1.0909 1.1439 1.3233 1.3525 1.3525 1.3884 1.3884 1.4270 1.4270 1.4415 1.4415 1.6524 1.6943 1.8241 1.8241 3.7324 4.5686 4.5686 5.0007 5.2270 5.2270 5.7560 8.2446 8.3389 8.4744 8.4744 8.7698 8.7698 8.8807 8.9854 8.9854 9.5058 9.7195 9.7195 10.2673 10.4459 the Fermi energy is 8.2531 ev ! total energy = -753.09876576 Ry Harris-Foulkes estimate = -753.09876577 Ry estimated scf accuracy < 0.00000001 Ry The total energy is the sum of the following terms: one-electron contribution = -1313.05936735 Ry hartree contribution = 743.44740709 Ry xc contribution = -132.11702794 Ry ewald contribution = -51.36795887 Ry smearing contrib. (-TS) = -0.00181869 Ry convergence has been achieved in 13 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = -0.00180108 0.00311957 -0.01210412 atom 2 type 1 force = -0.00180108 -0.00311957 -0.01210412 atom 3 type 1 force = 0.00360217 -0.00000000 -0.01210412 atom 4 type 1 force = -0.00654700 -0.01133974 -0.01027602 atom 5 type 1 force = -0.00654700 0.01133974 -0.01027602 atom 6 type 1 force = 0.01309400 -0.00000000 -0.01027602 atom 7 type 1 force = 0.00000000 0.00000000 0.01264352 atom 8 type 1 force = 0.00000000 -0.00000000 0.01264352 atom 9 type 1 force = 0.00000000 0.00000000 0.02411795 atom 10 type 2 force = 0.00000000 0.00000000 0.04684820 atom 11 type 2 force = 0.00029580 0.02291184 -0.01266016 atom 12 type 2 force = 0.00000000 0.00000000 0.04684820 atom 13 type 2 force = 0.00029580 -0.02291184 -0.01266016 atom 14 type 2 force = -0.01999014 -0.01119975 -0.01266016 atom 15 type 2 force = 0.01969434 -0.01171209 -0.01266016 atom 16 type 2 force = 0.01969434 0.01171209 -0.01266016 atom 17 type 2 force = -0.01999014 0.01119975 -0.01266016 Total force = 0.103501 Total SCF correction = 0.000256 number of scf cycles = 24 number of bfgs steps = 23 energy old = -753.0849313730 Ry energy new = -753.0987657612 Ry CASE: energy _new < energy _old new trust radius = 0.3000395834 bohr new conv_thr = 0.0000004685 Ry ATOMIC_POSITIONS (crystal) Ag 0.666666667 -0.006361431 0.069657190 Ag -0.006361431 0.339694764 0.069657190 Ag 0.339694764 0.666666667 0.069657190 Ag 0.353975361 -0.020642028 0.248650879 Ag 0.666666667 0.353975361 0.248650879 Ag -0.020642028 0.666666667 0.248650879 Ag -0.000000000 0.000000000 0.434730812 Ag 0.333333333 0.333333333 0.434730812 Ag 0.666666667 0.666666667 0.411625477 C 0.000000000 -0.000000000 0.622774475 C 0.499317629 0.002380861 0.634693969 C 0.333333333 0.333333333 0.622774475 C 0.835031824 0.330952472 0.634693969 C 0.002380861 0.498301510 0.634693969 C 0.498301510 0.499317629 0.634693969 C 0.330952472 0.834015704 0.634693969 C 0.834015704 0.835031824 0.634693969 Writing output data file pwscf.save NEW-OLD atomic charge density approx. for the potential total cpu time spent up to now is 4472.4 secs per-process dynamical memory: 132.7 Mb Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 8.0 total cpu time spent up to now is 4512.2 secs total energy = -753.07100082 Ry Harris-Foulkes estimate = -753.14610190 Ry estimated scf accuracy < 0.10685006 Ry iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.16E-05, avg # of iterations = 7.0 total cpu time spent up to now is 4532.2 secs total energy = -753.01361413 Ry Harris-Foulkes estimate = -753.30527073 Ry estimated scf accuracy < 1.24252027 Ry iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.16E-05, avg # of iterations = 6.0 total cpu time spent up to now is 4549.9 secs total energy = -753.10977215 Ry Harris-Foulkes estimate = -753.13314398 Ry estimated scf accuracy < 0.08983765 Ry iteration # 4 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.86E-05, avg # of iterations = 3.0 total cpu time spent up to now is 4563.4 secs total energy = -753.10726735 Ry Harris-Foulkes estimate = -753.12508501 Ry estimated scf accuracy < 0.17965082 Ry iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.86E-05, avg # of iterations = 2.0 total cpu time spent up to now is 4576.1 secs total energy = -753.12105242 Ry Harris-Foulkes estimate = -753.12357596 Ry estimated scf accuracy < 0.04318585 Ry iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.30E-05, avg # of iterations = 1.0 total cpu time spent up to now is 4588.6 secs total energy = -753.11967367 Ry Harris-Foulkes estimate = -753.12201727 Ry estimated scf accuracy < 0.03475518 Ry iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.65E-05, avg # of iterations = 1.0 total cpu time spent up to now is 4601.1 secs total energy = -753.12005670 Ry Harris-Foulkes estimate = -753.12036842 Ry estimated scf accuracy < 0.00644441 Ry iteration # 8 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.92E-06, avg # of iterations = 1.0 total cpu time spent up to now is 4613.6 secs total energy = -753.12009904 Ry Harris-Foulkes estimate = -753.12015543 Ry estimated scf accuracy < 0.00065578 Ry iteration # 9 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.01E-07, avg # of iterations = 3.0 total cpu time spent up to now is 4626.7 secs total energy = -753.12012735 Ry Harris-Foulkes estimate = -753.12013622 Ry estimated scf accuracy < 0.00001437 Ry iteration # 10 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-08, avg # of iterations = 4.0 total cpu time spent up to now is 4642.8 secs total energy = -753.12012955 Ry Harris-Foulkes estimate = -753.12013441 Ry estimated scf accuracy < 0.00003728 Ry iteration # 11 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-08, avg # of iterations = 3.0 total cpu time spent up to now is 4655.7 secs total energy = -753.12013083 Ry Harris-Foulkes estimate = -753.12013396 Ry estimated scf accuracy < 0.00005371 Ry iteration # 12 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-08, avg # of iterations = 1.0 total cpu time spent up to now is 4668.2 secs total energy = -753.12013260 Ry Harris-Foulkes estimate = -753.12013305 Ry estimated scf accuracy < 0.00001016 Ry iteration # 13 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.75E-09, avg # of iterations = 1.0 total cpu time spent up to now is 4680.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 18151 PWs) bands (ev): -11.5749 -6.6283 -6.4284 -6.4284 -5.3553 -5.3553 -5.2766 -1.9347 -1.2959 -0.9822 -0.4854 -0.3312 -0.2944 -0.2944 -0.2087 -0.2087 -0.1152 -0.0968 -0.0968 -0.0920 -0.0167 -0.0167 0.0020 0.0901 0.1432 0.1432 0.2709 0.3123 0.3123 0.3640 0.4594 0.4594 0.5433 0.5433 0.5830 0.6019 0.6019 0.7698 0.8444 0.8444 1.0626 1.0626 1.1690 1.1690 1.2201 1.3362 1.3362 1.4206 1.4222 1.4222 1.4479 1.4479 1.4949 1.4949 1.6210 1.7324 1.8399 1.8399 3.6276 4.5801 4.5801 4.9710 5.2611 5.2611 5.6533 8.3510 8.4654 8.5881 8.5881 8.8528 8.8528 8.9814 8.9814 9.0203 9.3509 9.7783 9.7783 10.2560 10.4521 the Fermi energy is 8.3602 ev ! total energy = -753.12013279 Ry Harris-Foulkes estimate = -753.12013284 Ry estimated scf accuracy < 0.00000006 Ry The total energy is the sum of the following terms: one-electron contribution = -1154.89972554 Ry hartree contribution = 664.59636136 Ry xc contribution = -132.08347462 Ry ewald contribution = -130.73159267 Ry smearing contrib. (-TS) = -0.00170131 Ry convergence has been achieved in 13 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = -0.00038583 0.00066827 -0.01132392 atom 2 type 1 force = -0.00038583 -0.00066827 -0.01132392 atom 3 type 1 force = 0.00077166 -0.00000000 -0.01132392 atom 4 type 1 force = -0.00612467 -0.01060824 -0.00587430 atom 5 type 1 force = -0.00612467 0.01060824 -0.00587430 atom 6 type 1 force = 0.01224934 -0.00000000 -0.00587430 atom 7 type 1 force = 0.00000000 0.00000000 0.00998548 atom 8 type 1 force = 0.00000000 0.00000000 0.00998548 atom 9 type 1 force = 0.00000000 0.00000000 0.01674596 atom 10 type 2 force = 0.00000000 0.00000000 0.03977070 atom 11 type 2 force = -0.00436030 0.04091610 -0.01077728 atom 12 type 2 force = 0.00000000 0.00000000 0.03977070 atom 13 type 2 force = -0.00436030 -0.04091610 -0.01077728 atom 14 type 2 force = -0.03325423 -0.02423418 -0.01077728 atom 15 type 2 force = 0.03761453 -0.01668191 -0.01077728 atom 16 type 2 force = 0.03761453 0.01668191 -0.01077728 atom 17 type 2 force = -0.03325423 0.02423418 -0.01077728 Total force = 0.124254 Total SCF correction = 0.001085 number of scf cycles = 25 number of bfgs steps = 24 energy old = -753.0987657612 Ry energy new = -753.1201327900 Ry CASE: energy _new < energy _old new trust radius = 0.4500593751 bohr new conv_thr = 0.0000004092 Ry ATOMIC_POSITIONS (crystal) Ag 0.666666667 -0.010153516 0.054617949 Ag -0.010153516 0.343486849 0.054617949 Ag 0.343486849 0.666666667 0.054617949 Ag 0.352804966 -0.019471633 0.237259818 Ag 0.666666667 0.352804966 0.237259818 Ag -0.019471633 0.666666667 0.237259818 Ag -0.000000000 0.000000000 0.437730556 Ag 0.333333333 0.333333333 0.437730556 Ag 0.666666667 0.666666667 0.406799204 C 0.000000000 -0.000000000 0.634524221 C 0.499635264 0.002910583 0.643797002 C 0.333333333 0.333333333 0.634524221 C 0.835879180 0.330422750 0.643797002 C 0.002910583 0.497454153 0.643797002 C 0.497454153 0.499635264 0.643797002 C 0.330422750 0.833698070 0.643797002 C 0.833698070 0.835879180 0.643797002 Writing output data file pwscf.save NEW-OLD atomic charge density approx. for the potential total cpu time spent up to now is 4688.3 secs per-process dynamical memory: 132.7 Mb Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 8.0 total cpu time spent up to now is 4731.0 secs total energy = -753.09480560 Ry Harris-Foulkes estimate = -753.20351742 Ry estimated scf accuracy < 0.17173732 Ry iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.31E-04, avg # of iterations = 4.0 total cpu time spent up to now is 4746.7 secs total energy = -753.11348278 Ry Harris-Foulkes estimate = -753.17485735 Ry estimated scf accuracy < 0.10894666 Ry iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.32E-05, avg # of iterations = 5.0 total cpu time spent up to now is 4763.1 secs total energy = -753.11817451 Ry Harris-Foulkes estimate = -753.17128899 Ry estimated scf accuracy < 0.20365584 Ry iteration # 4 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.32E-05, avg # of iterations = 4.0 total cpu time spent up to now is 4777.4 secs total energy = -753.12958089 Ry Harris-Foulkes estimate = -753.16448700 Ry estimated scf accuracy < 0.23128836 Ry iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.32E-05, avg # of iterations = 3.0 total cpu time spent up to now is 4790.9 secs total energy = -753.14426170 Ry Harris-Foulkes estimate = -753.15285345 Ry estimated scf accuracy < 0.05088962 Ry iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.88E-05, avg # of iterations = 4.0 total cpu time spent up to now is 4804.4 secs total energy = -753.14800626 Ry Harris-Foulkes estimate = -753.14875768 Ry estimated scf accuracy < 0.00224622 Ry iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.71E-06, avg # of iterations = 4.0 total cpu time spent up to now is 4818.9 secs total energy = -753.14820542 Ry Harris-Foulkes estimate = -753.14828003 Ry estimated scf accuracy < 0.00043494 Ry iteration # 8 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.32E-07, avg # of iterations = 2.0 total cpu time spent up to now is 4831.7 secs total energy = -753.14820783 Ry Harris-Foulkes estimate = -753.14824285 Ry estimated scf accuracy < 0.00010670 Ry iteration # 9 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.14E-08, avg # of iterations = 3.0 total cpu time spent up to now is 4845.0 secs total energy = -753.14822097 Ry Harris-Foulkes estimate = -753.14822530 Ry estimated scf accuracy < 0.00001600 Ry iteration # 10 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.22E-08, avg # of iterations = 3.0 total cpu time spent up to now is 4859.3 secs total energy = -753.14822323 Ry Harris-Foulkes estimate = -753.14822357 Ry estimated scf accuracy < 0.00000172 Ry iteration # 11 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.31E-09, avg # of iterations = 2.0 total cpu time spent up to now is 4872.7 secs total energy = -753.14822345 Ry Harris-Foulkes estimate = -753.14822354 Ry estimated scf accuracy < 0.00000090 Ry iteration # 12 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.85E-10, avg # of iterations = 1.0 total cpu time spent up to now is 4885.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 18151 PWs) bands (ev): -11.5146 -6.6075 -6.3534 -6.3534 -5.3205 -5.3205 -5.1929 -1.8709 -1.2577 -0.8316 -0.4193 -0.3219 -0.2986 -0.2986 -0.1388 -0.1388 -0.0908 -0.0908 -0.0533 -0.0024 0.0494 0.0661 0.0661 0.1309 0.1784 0.1784 0.2755 0.3402 0.3402 0.4219 0.4828 0.4828 0.5221 0.5221 0.5676 0.6655 0.6655 0.8134 0.9114 0.9114 1.0914 1.0914 1.2538 1.2538 1.2982 1.3567 1.3567 1.4157 1.4157 1.4689 1.4689 1.5152 1.5189 1.5412 1.5412 1.7761 1.8340 1.8340 3.4336 4.6469 4.6469 5.0435 5.3301 5.3301 5.5005 8.3587 8.5314 8.6803 8.6803 8.8985 8.8985 9.0219 9.0219 9.1377 9.2017 9.8322 9.8322 10.2073 10.4371 the Fermi energy is 8.3682 ev ! total energy = -753.14822348 Ry Harris-Foulkes estimate = -753.14822351 Ry estimated scf accuracy < 0.00000003 Ry The total energy is the sum of the following terms: one-electron contribution = -944.36416064 Ry hartree contribution = 559.45588560 Ry xc contribution = -132.03137308 Ry ewald contribution = -236.20693361 Ry smearing contrib. (-TS) = -0.00164176 Ry convergence has been achieved in 12 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00271676 -0.00470557 -0.01554195 atom 2 type 1 force = 0.00271676 0.00470557 -0.01554195 atom 3 type 1 force = -0.00543352 0.00000000 -0.01554195 atom 4 type 1 force = -0.00818720 -0.01418065 -0.00107678 atom 5 type 1 force = -0.00818720 0.01418065 -0.00107678 atom 6 type 1 force = 0.01637440 -0.00000000 -0.00107678 atom 7 type 1 force = 0.00000000 0.00000000 0.01548206 atom 8 type 1 force = 0.00000000 0.00000000 0.01548206 atom 9 type 1 force = 0.00000000 0.00000000 0.00946640 atom 10 type 2 force = 0.00000000 0.00000000 0.02561133 atom 11 type 2 force = -0.00900266 0.04520520 -0.00696616 atom 12 type 2 force = 0.00000000 0.00000000 0.02561133 atom 13 type 2 force = -0.00900266 -0.04520520 -0.00696616 atom 14 type 2 force = -0.03464753 -0.03039913 -0.00696616 atom 15 type 2 force = 0.04365018 -0.01480607 -0.00696616 atom 16 type 2 force = 0.04365018 0.01480607 -0.00696616 atom 17 type 2 force = -0.03464753 0.03039913 -0.00696616 Total force = 0.128610 Total SCF correction = 0.000587 number of scf cycles = 26 number of bfgs steps = 25 energy old = -753.1201327900 Ry energy new = -753.1482234828 Ry CASE: energy _new < energy _old WARNING: bfgs curvature condition failed, Theta= 0.918 new trust radius = 0.6750890627 bohr new conv_thr = 0.0000004521 Ry ATOMIC_POSITIONS (crystal) Ag 0.666666667 -0.015137526 0.032042359 Ag -0.015137526 0.348470859 0.032042359 Ag 0.348470859 0.666666667 0.032042359 Ag 0.351132055 -0.017798721 0.220393665 Ag 0.666666667 0.351132055 0.220393665 Ag -0.017798721 0.666666667 0.220393665 Ag -0.000000000 0.000000000 0.442151292 Ag 0.333333333 0.333333333 0.442151292 Ag 0.666666667 0.666666667 0.398967789 C 0.000000000 -0.000000000 0.651373863 C 0.500048139 0.003310001 0.657732983 C 0.333333333 0.333333333 0.651373863 C 0.836691473 0.330023333 0.657732983 C 0.003310001 0.496641860 0.657732983 C 0.496641860 0.500048139 0.657732983 C 0.330023333 0.833285194 0.657732983 C 0.833285194 0.836691473 0.657732983 Writing output data file pwscf.save NEW-OLD atomic charge density approx. for the potential negative rho (up, down): 6.608E-07 0.000E+00 total cpu time spent up to now is 4892.7 secs per-process dynamical memory: 132.7 Mb Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 9.0 total cpu time spent up to now is 4939.1 secs total energy = -753.08565829 Ry Harris-Foulkes estimate = -753.31593882 Ry estimated scf accuracy < 0.36587858 Ry iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.79E-04, avg # of iterations = 3.0 total cpu time spent up to now is 4955.2 secs total energy = -753.13453629 Ry Harris-Foulkes estimate = -753.23818131 Ry estimated scf accuracy < 0.17920065 Ry iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.37E-04, avg # of iterations = 4.0 total cpu time spent up to now is 4971.8 secs total energy = -753.13300892 Ry Harris-Foulkes estimate = -753.22977516 Ry estimated scf accuracy < 0.34415215 Ry iteration # 4 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.37E-04, avg # of iterations = 4.0 total cpu time spent up to now is 4986.8 secs total energy = -753.18661186 Ry Harris-Foulkes estimate = -753.20058151 Ry estimated scf accuracy < 0.04871483 Ry iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.72E-05, avg # of iterations = 3.0 total cpu time spent up to now is 5001.3 secs total energy = -753.19142043 Ry Harris-Foulkes estimate = -753.19437183 Ry estimated scf accuracy < 0.00767942 Ry iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.86E-06, avg # of iterations = 5.0 total cpu time spent up to now is 5017.0 secs total energy = -753.19251899 Ry Harris-Foulkes estimate = -753.19334242 Ry estimated scf accuracy < 0.00291583 Ry iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.23E-06, avg # of iterations = 4.0 total cpu time spent up to now is 5031.8 secs total energy = -753.19280545 Ry Harris-Foulkes estimate = -753.19290186 Ry estimated scf accuracy < 0.00044754 Ry iteration # 8 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.42E-07, avg # of iterations = 3.0 total cpu time spent up to now is 5044.6 secs total energy = -753.19282525 Ry Harris-Foulkes estimate = -753.19284694 Ry estimated scf accuracy < 0.00008421 Ry iteration # 9 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.43E-08, avg # of iterations = 3.0 total cpu time spent up to now is 5058.0 secs total energy = -753.19283554 Ry Harris-Foulkes estimate = -753.19283623 Ry estimated scf accuracy < 0.00000181 Ry iteration # 10 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.38E-09, avg # of iterations = 4.0 total cpu time spent up to now is 5075.3 secs total energy = -753.19283618 Ry Harris-Foulkes estimate = -753.19283645 Ry estimated scf accuracy < 0.00000061 Ry iteration # 11 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.66E-10, avg # of iterations = 3.0 total cpu time spent up to now is 5089.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 18151 PWs) bands (ev): -11.4874 -6.6176 -6.3177 -6.3177 -5.3110 -5.3110 -5.1556 -1.8966 -1.2484 -0.4515 -0.4109 -0.4109 -0.4041 -0.3704 -0.2368 -0.2368 -0.1377 -0.0963 -0.0963 0.0989 0.1017 0.1162 0.1162 0.1777 0.2127 0.2127 0.2465 0.4602 0.4662 0.4662 0.5054 0.6004 0.6004 0.7344 0.7344 0.8449 0.9835 0.9835 1.0146 1.0146 1.0269 1.0269 1.3483 1.3483 1.4826 1.4826 1.5198 1.5692 1.5740 1.5740 1.5791 1.6439 1.6439 1.6592 1.6592 2.0611 2.0611 2.0870 3.2315 4.6729 4.6729 5.1048 5.3698 5.3813 5.3813 8.0930 8.5544 8.7514 8.7514 8.9572 8.9572 9.0720 9.0720 9.2391 9.2806 10.0108 10.0108 10.1872 10.5490 the Fermi energy is 8.1024 ev ! total energy = -753.19283628 Ry Harris-Foulkes estimate = -753.19283632 Ry estimated scf accuracy < 0.00000004 Ry The total energy is the sum of the following terms: one-electron contribution = -688.10835374 Ry hartree contribution = 431.56787238 Ry xc contribution = -131.94814460 Ry ewald contribution = -364.70256941 Ry smearing contrib. (-TS) = -0.00164091 Ry convergence has been achieved in 11 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00858459 -0.01486894 -0.01976876 atom 2 type 1 force = 0.00858459 0.01486894 -0.01976876 atom 3 type 1 force = -0.01716917 0.00000000 -0.01976876 atom 4 type 1 force = -0.01122017 -0.01943390 0.00206194 atom 5 type 1 force = -0.01122017 0.01943390 0.00206194 atom 6 type 1 force = 0.02244033 -0.00000000 0.00206194 atom 7 type 1 force = 0.00000000 0.00000000 0.01309716 atom 8 type 1 force = 0.00000000 0.00000000 0.01309716 atom 9 type 1 force = 0.00000000 0.00000000 0.01378469 atom 10 type 2 force = 0.00000000 0.00000000 0.02026696 atom 11 type 2 force = -0.01371075 0.04315320 -0.00456541 atom 12 type 2 force = 0.00000000 0.00000000 0.02026696 atom 13 type 2 force = -0.01371075 -0.04315320 -0.00456541 atom 14 type 2 force = -0.03051639 -0.03345046 -0.00456541 atom 15 type 2 force = 0.04422714 -0.00970274 -0.00456541 atom 16 type 2 force = 0.04422714 0.00970274 -0.00456541 atom 17 type 2 force = -0.03051639 0.03345046 -0.00456541 Total force = 0.131761 Total SCF correction = 0.000604 number of scf cycles = 27 number of bfgs steps = 26 energy old = -753.1482234828 Ry energy new = -753.1928362848 Ry CASE: energy _new < energy _old WARNING: bfgs curvature condition failed, Theta= 0.475 new trust radius = 0.8000000000 bohr new conv_thr = 0.0000004423 Ry ATOMIC_POSITIONS (crystal) Ag 0.666666667 -0.023297960 0.005349252 Ag -0.023297960 0.356631293 0.005349252 Ag 0.356631293 0.666666667 0.005349252 Ag 0.349922490 -0.016589157 0.200157951 Ag 0.666666667 0.349922490 0.200157951 Ag -0.016589157 0.666666667 0.200157951 Ag -0.000000000 0.000000000 0.447779438 Ag 0.333333333 0.333333333 0.447779438 Ag 0.666666667 0.666666667 0.389452555 C 0.000000000 -0.000000000 0.671783577 C 0.501499181 0.003300479 0.674103980 C 0.333333333 0.333333333 0.671783577 C 0.838132993 0.330032855 0.674103980 C 0.003300479 0.495200340 0.674103980 C 0.495200340 0.501499181 0.674103980 C 0.330032855 0.831834152 0.674103980 C 0.831834152 0.838132993 0.674103980 Writing output data file pwscf.save NEW-OLD atomic charge density approx. for the potential negative rho (up, down): 6.755E-04 0.000E+00 total cpu time spent up to now is 5097.0 secs per-process dynamical memory: 132.7 Mb Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 20.0 total cpu time spent up to now is 5145.7 secs total energy = -753.06815967 Ry Harris-Foulkes estimate = -753.40542343 Ry estimated scf accuracy < 0.52474595 Ry iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.01E-04, avg # of iterations = 4.0 total cpu time spent up to now is 5164.4 secs total energy = -753.08620206 Ry Harris-Foulkes estimate = -753.33052407 Ry estimated scf accuracy < 0.45453871 Ry iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.47E-04, avg # of iterations = 5.0 total cpu time spent up to now is 5181.1 secs total energy = -753.14870545 Ry Harris-Foulkes estimate = -753.28673603 Ry estimated scf accuracy < 0.42726137 Ry iteration # 4 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.26E-04, avg # of iterations = 4.0 total cpu time spent up to now is 5196.0 secs total energy = -753.22696785 Ry Harris-Foulkes estimate = -753.23751432 Ry estimated scf accuracy < 0.02734030 Ry iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.09E-05, avg # of iterations = 5.0 total cpu time spent up to now is 5211.8 secs total energy = -753.22977534 Ry Harris-Foulkes estimate = -753.23375531 Ry estimated scf accuracy < 0.01009125 Ry iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.70E-06, avg # of iterations = 4.0 total cpu time spent up to now is 5227.4 secs total energy = -753.23136318 Ry Harris-Foulkes estimate = -753.23245447 Ry estimated scf accuracy < 0.00333715 Ry iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.55E-06, avg # of iterations = 4.0 total cpu time spent up to now is 5241.9 secs total energy = -753.23183923 Ry Harris-Foulkes estimate = -753.23192774 Ry estimated scf accuracy < 0.00026500 Ry iteration # 8 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.02E-07, avg # of iterations = 3.0 total cpu time spent up to now is 5255.6 secs total energy = -753.23187721 Ry Harris-Foulkes estimate = -753.23188705 Ry estimated scf accuracy < 0.00002637 Ry iteration # 9 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.01E-08, avg # of iterations = 3.0 total cpu time spent up to now is 5269.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 18151 PWs) bands (ev): -11.5456 -6.6749 -6.3994 -6.3994 -5.3632 -5.3632 -5.2181 -1.7195 -1.2491 -0.3018 -0.2675 -0.2675 -0.1746 -0.1083 -0.1083 -0.0110 0.0252 0.0694 0.0694 0.0996 0.0996 0.1195 0.2166 0.2632 0.2857 0.2857 0.4095 0.5010 0.5010 0.5216 0.5476 0.9218 0.9985 0.9985 1.1266 1.1266 1.1538 1.1538 1.2105 1.2105 1.2645 1.2645 1.4435 1.4435 1.5051 1.5051 1.5086 1.5970 1.5970 1.8318 1.8884 2.1563 2.1563 2.2174 2.2174 2.3986 2.3986 2.4897 3.1440 4.6228 4.6228 5.0920 5.3176 5.3176 5.3229 7.7417 8.7233 8.9443 8.9443 9.0629 9.0629 9.1581 9.1581 9.2753 9.5618 10.1881 10.3418 10.3418 10.4187 the Fermi energy is 7.7512 ev ! total energy = -753.23188227 Ry Harris-Foulkes estimate = -753.23188228 Ry estimated scf accuracy < 0.00000031 Ry The total energy is the sum of the following terms: one-electron contribution = -476.60262185 Ry hartree contribution = 326.40796337 Ry xc contribution = -131.90609359 Ry ewald contribution = -471.12948930 Ry smearing contrib. (-TS) = -0.00164091 Ry convergence has been achieved in 9 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.01708496 -0.02959201 -0.01557893 atom 2 type 1 force = 0.01708496 0.02959201 -0.01557893 atom 3 type 1 force = -0.03416991 0.00000000 -0.01557893 atom 4 type 1 force = -0.01059580 -0.01835246 0.00575831 atom 5 type 1 force = -0.01059580 0.01835246 0.00575831 atom 6 type 1 force = 0.02119159 -0.00000000 0.00575831 atom 7 type 1 force = 0.00000000 -0.00000000 0.00592498 atom 8 type 1 force = 0.00000000 0.00000000 0.00592498 atom 9 type 1 force = 0.00000000 -0.00000000 0.00886584 atom 10 type 2 force = 0.00000000 0.00000000 0.00804072 atom 11 type 2 force = -0.02560662 0.03698878 -0.00122256 atom 12 type 2 force = 0.00000000 0.00000000 0.00804072 atom 13 type 2 force = -0.02560662 -0.03698878 -0.00122256 atom 14 type 2 force = -0.01922992 -0.04067037 -0.00122256 atom 15 type 2 force = 0.04483654 0.00368159 -0.00122256 atom 16 type 2 force = 0.04483654 -0.00368159 -0.00122256 atom 17 type 2 force = -0.01922992 0.04067037 -0.00122256 Total force = 0.134566 Total SCF correction = 0.001323 number of scf cycles = 28 number of bfgs steps = 27 energy old = -753.1928362848 Ry energy new = -753.2318822740 Ry CASE: energy _new < energy _old new trust radius = 0.7130747235 bohr new conv_thr = 0.0000004484 Ry ATOMIC_POSITIONS (crystal) Ag 0.666666667 -0.027942651 -0.018509550 Ag -0.027942651 0.361275984 -0.018509550 Ag 0.361275984 0.666666667 -0.018509550 Ag 0.347890462 -0.014557129 0.182109436 Ag 0.666666667 0.347890462 0.182109436 Ag -0.014557129 0.666666667 0.182109436 Ag -0.000000000 0.000000000 0.452899702 Ag 0.333333333 0.333333333 0.452899702 Ag 0.666666667 0.666666667 0.381204448 C 0.000000000 -0.000000000 0.690420391 C 0.501592941 0.002043922 0.688513297 C 0.333333333 0.333333333 0.690420391 C 0.836970196 0.331289411 0.688513297 C 0.002043922 0.496363137 0.688513297 C 0.496363137 0.501592941 0.688513297 C 0.331289411 0.831740392 0.688513297 C 0.831740392 0.836970196 0.688513297 Writing output data file pwscf.save NEW-OLD atomic charge density approx. for the potential negative rho (up, down): 3.307E-04 0.000E+00 total cpu time spent up to now is 5277.4 secs per-process dynamical memory: 132.7 Mb Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 8.0 total cpu time spent up to now is 5323.9 secs total energy = -753.11817463 Ry Harris-Foulkes estimate = -753.39320282 Ry estimated scf accuracy < 0.42748932 Ry iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.26E-04, avg # of iterations = 5.0 total cpu time spent up to now is 5342.7 secs total energy = -753.11801891 Ry Harris-Foulkes estimate = -753.34119087 Ry estimated scf accuracy < 0.42745882 Ry iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.26E-04, avg # of iterations = 5.0 total cpu time spent up to now is 5359.6 secs total energy = -753.20662927 Ry Harris-Foulkes estimate = -753.29451400 Ry estimated scf accuracy < 0.24987358 Ry iteration # 4 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.91E-04, avg # of iterations = 4.0 total cpu time spent up to now is 5374.3 secs total energy = -753.24984164 Ry Harris-Foulkes estimate = -753.25446158 Ry estimated scf accuracy < 0.00998915 Ry iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.63E-06, avg # of iterations = 7.0 total cpu time spent up to now is 5392.8 secs total energy = -753.25122065 Ry Harris-Foulkes estimate = -753.25377384 Ry estimated scf accuracy < 0.00624280 Ry iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.77E-06, avg # of iterations = 5.0 total cpu time spent up to now is 5408.5 secs total energy = -753.25233906 Ry Harris-Foulkes estimate = -753.25294491 Ry estimated scf accuracy < 0.00174616 Ry iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-06, avg # of iterations = 4.0 total cpu time spent up to now is 5423.1 secs total energy = -753.25263268 Ry Harris-Foulkes estimate = -753.25266062 Ry estimated scf accuracy < 0.00006842 Ry iteration # 8 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.22E-08, avg # of iterations = 3.0 total cpu time spent up to now is 5438.3 secs total energy = -753.25264902 Ry Harris-Foulkes estimate = -753.25264973 Ry estimated scf accuracy < 0.00000368 Ry iteration # 9 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.81E-09, avg # of iterations = 2.0 total cpu time spent up to now is 5452.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 18151 PWs) bands (ev): -11.6218 -6.6770 -6.5099 -6.5099 -5.4303 -5.4303 -5.3438 -1.5754 -1.2691 -0.1797 -0.1247 -0.1247 -0.0152 -0.0069 -0.0069 0.0263 0.0263 0.0317 0.0852 0.0985 0.2490 0.2490 0.3175 0.3175 0.3404 0.3802 0.3919 0.4941 0.4941 0.5926 0.9138 0.9483 1.1668 1.1668 1.2157 1.2157 1.2825 1.2825 1.3654 1.4820 1.4820 1.5112 1.5112 1.5267 1.5267 1.5951 1.5951 1.7503 1.7503 2.0698 2.1466 2.5180 2.5180 2.5969 2.5969 2.6729 2.6729 2.7609 3.1412 4.5374 4.5374 5.0798 5.2136 5.2136 5.3177 7.4536 8.8485 9.0083 9.0083 9.0995 9.0995 9.1558 9.3074 9.3074 9.7284 9.9836 10.2070 10.5871 10.5871 the Fermi energy is 7.4631 ev ! total energy = -753.25264965 Ry Harris-Foulkes estimate = -753.25264985 Ry estimated scf accuracy < 0.00000030 Ry The total energy is the sum of the following terms: one-electron contribution = -371.38511890 Ry hartree contribution = 274.21032670 Ry xc contribution = -131.87136386 Ry ewald contribution = -524.20485268 Ry smearing contrib. (-TS) = -0.00164091 Ry convergence has been achieved in 9 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.02305543 -0.03993317 -0.01224506 atom 2 type 1 force = 0.02305543 0.03993317 -0.01224506 atom 3 type 1 force = -0.04611086 0.00000000 -0.01224506 atom 4 type 1 force = -0.00879245 -0.01522898 0.00711382 atom 5 type 1 force = -0.00879245 0.01522898 0.00711382 atom 6 type 1 force = 0.01758491 -0.00000000 0.00711382 atom 7 type 1 force = 0.00000000 0.00000000 0.00341422 atom 8 type 1 force = 0.00000000 0.00000000 0.00341422 atom 9 type 1 force = 0.00000000 0.00000000 0.00262267 atom 10 type 2 force = 0.00000000 0.00000000 -0.01264602 atom 11 type 2 force = -0.02263307 0.02149158 0.00520577 atom 12 type 2 force = 0.00000000 0.00000000 -0.01264602 atom 13 type 2 force = -0.02263307 -0.02149158 0.00520577 atom 14 type 2 force = -0.00729572 -0.03034660 0.00520577 atom 15 type 2 force = 0.02992879 0.00885503 0.00520577 atom 16 type 2 force = 0.02992879 -0.00885503 0.00520577 atom 17 type 2 force = -0.00729572 0.03034660 0.00520577 Total force = 0.119438 Total SCF correction = 0.001804 number of scf cycles = 29 number of bfgs steps = 28 energy old = -753.2318822740 Ry energy new = -753.2526496526 Ry CASE: energy _new < energy _old new trust radius = 0.5148468484 bohr new conv_thr = 0.0000004611 Ry ATOMIC_POSITIONS (crystal) Ag 0.666666667 -0.027844028 -0.035768576 Ag -0.027844028 0.361177361 -0.035768576 Ag 0.361177361 0.666666667 -0.035768576 Ag 0.346533646 -0.013200313 0.169051242 Ag 0.666666667 0.346533646 0.169051242 Ag -0.013200313 0.666666667 0.169051242 Ag -0.000000000 0.000000000 0.456466983 Ag 0.333333333 0.333333333 0.456466983 Ag 0.666666667 0.666666667 0.374709671 C 0.000000000 -0.000000000 0.703351122 C 0.501342931 0.000195772 0.699255032 C 0.333333333 0.333333333 0.703351122 C 0.834872037 0.333137561 0.699255032 C 0.000195772 0.498461296 0.699255032 C 0.498461296 0.501342931 0.699255032 C 0.333137561 0.831990402 0.699255032 C 0.831990402 0.834872037 0.699255032 Writing output data file pwscf.save NEW-OLD atomic charge density approx. for the potential negative rho (up, down): 4.441E-08 0.000E+00 total cpu time spent up to now is 5460.5 secs per-process dynamical memory: 132.7 Mb Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 8.0 total cpu time spent up to now is 5503.4 secs total energy = -753.18868285 Ry Harris-Foulkes estimate = -753.33789946 Ry estimated scf accuracy < 0.23297352 Ry iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.78E-04, avg # of iterations = 5.0 total cpu time spent up to now is 5522.1 secs total energy = -753.18093121 Ry Harris-Foulkes estimate = -753.31265321 Ry estimated scf accuracy < 0.25757165 Ry iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.78E-04, avg # of iterations = 5.0 total cpu time spent up to now is 5539.2 secs total energy = -753.23734819 Ry Harris-Foulkes estimate = -753.28615905 Ry estimated scf accuracy < 0.14050352 Ry iteration # 4 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-04, avg # of iterations = 4.0 total cpu time spent up to now is 5553.7 secs total energy = -753.26022959 Ry Harris-Foulkes estimate = -753.26244591 Ry estimated scf accuracy < 0.00444549 Ry iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.39E-06, avg # of iterations = 7.0 total cpu time spent up to now is 5572.9 secs total energy = -753.26085190 Ry Harris-Foulkes estimate = -753.26238413 Ry estimated scf accuracy < 0.00391779 Ry iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.99E-06, avg # of iterations = 6.0 total cpu time spent up to now is 5588.4 secs total energy = -753.26153722 Ry Harris-Foulkes estimate = -753.26185357 Ry estimated scf accuracy < 0.00090491 Ry iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.91E-07, avg # of iterations = 4.0 total cpu time spent up to now is 5602.7 secs total energy = -753.26168872 Ry Harris-Foulkes estimate = -753.26170223 Ry estimated scf accuracy < 0.00003218 Ry iteration # 8 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.46E-08, avg # of iterations = 3.0 total cpu time spent up to now is 5617.9 secs total energy = -753.26169676 Ry Harris-Foulkes estimate = -753.26169729 Ry estimated scf accuracy < 0.00000206 Ry iteration # 9 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-09, avg # of iterations = 2.0 total cpu time spent up to now is 5632.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 18151 PWs) bands (ev): -11.7466 -6.6915 -6.6801 -6.6801 -5.5359 -5.5334 -5.5334 -1.4801 -1.2462 -0.1024 -0.0841 -0.0222 -0.0222 0.0093 0.0093 0.0729 0.1074 0.1074 0.1229 0.1792 0.3289 0.3289 0.3595 0.3595 0.3884 0.4492 0.5028 0.5061 0.5061 0.6079 0.9477 1.1423 1.1423 1.1474 1.1984 1.2546 1.2546 1.3744 1.3744 1.5017 1.5017 1.5983 1.5983 1.7593 1.7593 1.7769 1.7769 1.9450 1.9450 2.2212 2.3332 2.7486 2.7486 2.7556 2.7556 2.9235 2.9235 2.9281 3.1959 4.4018 4.4018 5.0258 5.0510 5.0510 5.3487 7.2773 8.8203 8.9008 8.9008 9.0409 9.2114 9.2114 9.4100 9.4100 9.7525 9.8162 10.2606 10.7180 10.7180 the Fermi energy is 7.2868 ev ! total energy = -753.26169711 Ry Harris-Foulkes estimate = -753.26169723 Ry estimated scf accuracy < 0.00000017 Ry The total energy is the sum of the following terms: one-electron contribution = -344.91397606 Ry hartree contribution = 261.18663606 Ry xc contribution = -131.84263632 Ry ewald contribution = -537.69007988 Ry smearing contrib. (-TS) = -0.00164091 Ry convergence has been achieved in 9 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.02294789 -0.03974692 -0.00808531 atom 2 type 1 force = 0.02294789 0.03974692 -0.00808531 atom 3 type 1 force = -0.04589579 0.00000000 -0.00808531 atom 4 type 1 force = -0.00764210 -0.01323650 0.00722614 atom 5 type 1 force = -0.00764210 0.01323650 0.00722614 atom 6 type 1 force = 0.01528419 -0.00000000 0.00722614 atom 7 type 1 force = 0.00000000 0.00000000 0.00113944 atom 8 type 1 force = 0.00000000 0.00000000 0.00113944 atom 9 type 1 force = 0.00000000 0.00000000 -0.00194157 atom 10 type 2 force = 0.00000000 0.00000000 -0.02560468 atom 11 type 2 force = -0.01347245 0.00128463 0.00890826 atom 12 type 2 force = 0.00000000 0.00000000 -0.02560468 atom 13 type 2 force = -0.01347245 -0.00128463 0.00890826 atom 14 type 2 force = 0.00562371 -0.01230980 0.00890826 atom 15 type 2 force = 0.00784875 0.01102517 0.00890826 atom 16 type 2 force = 0.00784875 -0.01102517 0.00890826 atom 17 type 2 force = 0.00562371 0.01230980 0.00890826 Total force = 0.101319 Total SCF correction = 0.001252 number of scf cycles = 30 number of bfgs steps = 29 energy old = -753.2526496526 Ry energy new = -753.2616971134 Ry CASE: energy _new < energy _old new trust radius = 0.1531312973 bohr new conv_thr = 0.0000004590 Ry ATOMIC_POSITIONS (crystal) Ag 0.666666667 -0.023318951 -0.040697467 Ag -0.023318951 0.356652284 -0.040697467 Ag 0.356652284 0.666666667 -0.040697467 Ag 0.345728484 -0.012395151 0.165366075 Ag 0.666666667 0.345728484 0.165366075 Ag -0.012395151 0.666666667 0.165366075 Ag -0.000000000 0.000000000 0.457357546 Ag 0.333333333 0.333333333 0.457357546 Ag 0.666666667 0.666666667 0.372240822 C 0.000000000 -0.000000000 0.706334897 C 0.500913037 -0.001217926 0.702682090 C 0.333333333 0.333333333 0.706334897 C 0.833028444 0.334551260 0.702682090 C -0.001217926 0.500304889 0.702682090 C 0.500304889 0.500913037 0.702682090 C 0.334551260 0.832420296 0.702682090 C 0.832420296 0.833028444 0.702682090 Writing output data file pwscf.save NEW-OLD atomic charge density approx. for the potential total cpu time spent up to now is 5640.3 secs per-process dynamical memory: 132.7 Mb Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 8.0 total cpu time spent up to now is 5675.1 secs total energy = -753.26263580 Ry Harris-Foulkes estimate = -753.27603643 Ry estimated scf accuracy < 0.02124182 Ry iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.62E-05, avg # of iterations = 4.0 total cpu time spent up to now is 5691.8 secs total energy = -753.26205547 Ry Harris-Foulkes estimate = -753.27349957 Ry estimated scf accuracy < 0.02199288 Ry iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.62E-05, avg # of iterations = 4.0 total cpu time spent up to now is 5708.2 secs total energy = -753.26689391 Ry Harris-Foulkes estimate = -753.27149375 Ry estimated scf accuracy < 0.01330513 Ry iteration # 4 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-05, avg # of iterations = 4.0 total cpu time spent up to now is 5722.3 secs total energy = -753.26903167 Ry Harris-Foulkes estimate = -753.26921151 Ry estimated scf accuracy < 0.00035740 Ry iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.73E-07, avg # of iterations = 5.0 total cpu time spent up to now is 5739.5 secs total energy = -753.26907735 Ry Harris-Foulkes estimate = -753.26921511 Ry estimated scf accuracy < 0.00035241 Ry iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.69E-07, avg # of iterations = 4.0 total cpu time spent up to now is 5753.1 secs total energy = -753.26913911 Ry Harris-Foulkes estimate = -753.26916599 Ry estimated scf accuracy < 0.00007463 Ry iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.70E-08, avg # of iterations = 2.0 total cpu time spent up to now is 5766.2 secs total energy = -753.26915241 Ry Harris-Foulkes estimate = -753.26915404 Ry estimated scf accuracy < 0.00000393 Ry iteration # 8 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.00E-09, avg # of iterations = 2.0 total cpu time spent up to now is 5780.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 18151 PWs) bands (ev): -11.8083 -6.7771 -6.7771 -6.6711 -5.6434 -5.5771 -5.5771 -1.4436 -1.2073 -0.1631 -0.0318 0.0115 0.0115 0.0752 0.0752 0.1204 0.1345 0.1345 0.1898 0.1976 0.3234 0.3234 0.3892 0.3892 0.4405 0.4420 0.5294 0.5294 0.5463 0.5856 0.9122 1.0211 1.1140 1.1140 1.2827 1.2827 1.2867 1.4016 1.4016 1.4934 1.4934 1.5955 1.5955 1.8426 1.8426 1.8597 1.8597 2.0060 2.0060 2.2589 2.4018 2.8027 2.8027 2.8195 2.8195 2.9798 3.0003 3.0003 3.2256 4.3388 4.3388 4.9622 4.9622 5.0185 5.3634 7.2366 8.7307 8.8586 8.8586 9.0905 9.2532 9.2532 9.4308 9.4308 9.7000 9.8029 10.3199 10.7514 10.7514 the Fermi energy is 7.2461 ev ! total energy = -753.26915324 Ry Harris-Foulkes estimate = -753.26915334 Ry estimated scf accuracy < 0.00000018 Ry The total energy is the sum of the following terms: one-electron contribution = -344.69863170 Ry hartree contribution = 261.13402883 Ry xc contribution = -131.83148900 Ry ewald contribution = -537.87142045 Ry smearing contrib. (-TS) = -0.00164091 Ry convergence has been achieved in 8 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.01731283 -0.02998671 -0.00733666 atom 2 type 1 force = 0.01731283 0.02998671 -0.00733666 atom 3 type 1 force = -0.03462566 0.00000000 -0.00733666 atom 4 type 1 force = -0.00694151 -0.01202305 0.00832774 atom 5 type 1 force = -0.00694151 0.01202305 0.00832774 atom 6 type 1 force = 0.01388303 -0.00000000 0.00832774 atom 7 type 1 force = 0.00000000 0.00000000 0.00156059 atom 8 type 1 force = 0.00000000 0.00000000 0.00156059 atom 9 type 1 force = 0.00000000 -0.00000000 -0.00212774 atom 10 type 2 force = 0.00000000 0.00000000 -0.02370689 atom 11 type 2 force = -0.00276364 -0.01342996 0.00724118 atom 12 type 2 force = 0.00000000 0.00000000 -0.02370689 atom 13 type 2 force = -0.00276364 0.01342996 0.00724118 atom 14 type 2 force = 0.01301250 0.00432160 0.00724118 atom 15 type 2 force = -0.01024887 0.00910836 0.00724118 atom 16 type 2 force = -0.01024887 -0.00910836 0.00724118 atom 17 type 2 force = 0.01301250 -0.00432160 0.00724118 Total force = 0.084384 Total SCF correction = 0.001574 number of scf cycles = 31 number of bfgs steps = 30 energy old = -753.2616971134 Ry energy new = -753.2691532385 Ry CASE: energy _new < energy _old new trust radius = 0.1356065775 bohr new conv_thr = 0.0000003463 Ry ATOMIC_POSITIONS (crystal) Ag 0.666666667 -0.012062676 -0.037880837 Ag -0.012062676 0.345396009 -0.037880837 Ag 0.345396009 0.666666667 -0.037880837 Ag 0.343879510 -0.010546177 0.167978263 Ag 0.666666667 0.343879510 0.167978263 Ag -0.010546177 0.666666667 0.167978263 Ag -0.000000000 0.000000000 0.456700206 Ag 0.333333333 0.333333333 0.456700206 Ag 0.666666667 0.666666667 0.372170706 C 0.000000000 -0.000000000 0.702541863 C 0.500166808 -0.002383580 0.701462825 C 0.333333333 0.333333333 0.702541863 C 0.831116561 0.335716913 0.701462825 C -0.002383580 0.502216772 0.701462825 C 0.502216772 0.500166808 0.701462825 C 0.335716913 0.833166525 0.701462825 C 0.833166525 0.831116561 0.701462825 Writing output data file pwscf.save NEW-OLD atomic charge density approx. for the potential total cpu time spent up to now is 5788.4 secs per-process dynamical memory: 132.7 Mb Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 11.0 total cpu time spent up to now is 5821.9 secs total energy = -753.27549451 Ry Harris-Foulkes estimate = -753.28120009 Ry estimated scf accuracy < 0.00928826 Ry iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.09E-06, avg # of iterations = 4.0 total cpu time spent up to now is 5838.8 secs total energy = -753.27500474 Ry Harris-Foulkes estimate = -753.28026319 Ry estimated scf accuracy < 0.01023151 Ry iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.09E-06, avg # of iterations = 4.0 total cpu time spent up to now is 5855.0 secs total energy = -753.27732377 Ry Harris-Foulkes estimate = -753.27924250 Ry estimated scf accuracy < 0.00550582 Ry iteration # 4 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.20E-06, avg # of iterations = 4.0 total cpu time spent up to now is 5869.4 secs total energy = -753.27821246 Ry Harris-Foulkes estimate = -753.27830626 Ry estimated scf accuracy < 0.00019051 Ry iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.45E-07, avg # of iterations = 3.0 total cpu time spent up to now is 5884.5 secs total energy = -753.27824382 Ry Harris-Foulkes estimate = -753.27828857 Ry estimated scf accuracy < 0.00010450 Ry iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.98E-08, avg # of iterations = 2.0 total cpu time spent up to now is 5897.8 secs total energy = -753.27826266 Ry Harris-Foulkes estimate = -753.27827695 Ry estimated scf accuracy < 0.00004005 Ry iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.06E-08, avg # of iterations = 2.0 total cpu time spent up to now is 5910.9 secs total energy = -753.27826977 Ry Harris-Foulkes estimate = -753.27827114 Ry estimated scf accuracy < 0.00000343 Ry iteration # 8 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.62E-09, avg # of iterations = 2.0 total cpu time spent up to now is 5924.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 18151 PWs) bands (ev): -11.7716 -6.7732 -6.7732 -6.5683 -5.6413 -5.5213 -5.5213 -1.4486 -1.1623 -0.1201 -0.0008 -0.0008 0.0013 0.1042 0.1042 0.1527 0.1568 0.1857 0.1857 0.2914 0.2914 0.2939 0.3587 0.3667 0.3667 0.5089 0.5173 0.5578 0.5578 0.5639 0.8129 1.0084 1.1734 1.1734 1.2610 1.2653 1.2653 1.3761 1.3761 1.4697 1.4697 1.5823 1.5823 1.8134 1.8134 1.8313 1.8313 1.9886 1.9886 2.2302 2.3661 2.7868 2.7868 2.7874 2.7874 2.9646 2.9654 2.9654 3.2155 4.3812 4.3812 4.9756 4.9756 5.1045 5.3431 7.2596 8.7810 8.9263 8.9263 9.1692 9.2587 9.2587 9.3808 9.3808 9.6648 9.7143 10.4345 10.7183 10.7183 the Fermi energy is 7.2690 ev ! total energy = -753.27827045 Ry Harris-Foulkes estimate = -753.27827048 Ry estimated scf accuracy < 0.00000006 Ry The total energy is the sum of the following terms: one-electron contribution = -342.40938691 Ry hartree contribution = 259.99172386 Ry xc contribution = -131.82585575 Ry ewald contribution = -539.03311074 Ry smearing contrib. (-TS) = -0.00164091 Ry convergence has been achieved in 8 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00710791 -0.01231125 -0.00773422 atom 2 type 1 force = 0.00710791 0.01231125 -0.00773422 atom 3 type 1 force = -0.01421581 0.00000000 -0.00773422 atom 4 type 1 force = -0.00559914 -0.00969799 0.00715365 atom 5 type 1 force = -0.00559914 0.00969799 0.00715365 atom 6 type 1 force = 0.01119827 -0.00000000 0.00715365 atom 7 type 1 force = 0.00000000 0.00000000 0.00176218 atom 8 type 1 force = 0.00000000 0.00000000 0.00176218 atom 9 type 1 force = 0.00000000 -0.00000000 -0.00156559 atom 10 type 2 force = 0.00000000 0.00000000 -0.00936957 atom 11 type 2 force = 0.01127603 -0.02567709 0.00308701 atom 12 type 2 force = 0.00000000 0.00000000 -0.00936957 atom 13 type 2 force = 0.01127603 0.02567709 0.00308701 atom 14 type 2 force = 0.01659900 0.02260388 0.00308701 atom 15 type 2 force = -0.02787503 0.00307321 0.00308701 atom 16 type 2 force = -0.02787503 -0.00307321 0.00308701 atom 17 type 2 force = 0.01659900 -0.02260388 0.00308701 Total force = 0.079219 Total SCF correction = 0.000925 number of scf cycles = 32 number of bfgs steps = 31 energy old = -753.2691532385 Ry energy new = -753.2782704485 Ry CASE: energy _new < energy _old new trust radius = 0.1639441062 bohr new conv_thr = 0.0000002788 Ry ATOMIC_POSITIONS (crystal) Ag 0.666666667 -0.004879892 -0.042882847 Ag -0.004879892 0.338213225 -0.042882847 Ag 0.338213225 0.666666667 -0.042882847 Ag 0.341474979 -0.008141646 0.164900727 Ag 0.666666667 0.341474979 0.164900727 Ag -0.008141646 0.666666667 0.164900727 Ag -0.000000000 0.000000000 0.457697657 Ag 0.333333333 0.333333333 0.457697657 Ag 0.666666667 0.666666667 0.369440826 C 0.000000000 -0.000000000 0.704846935 C 0.500168127 -0.001867959 0.704856737 C 0.333333333 0.333333333 0.704846935 C 0.831633501 0.335201292 0.704856737 C -0.001867959 0.501699832 0.704856737 C 0.501699832 0.500168127 0.704856737 C 0.335201292 0.833165206 0.704856737 C 0.833165206 0.831633501 0.704856737 Writing output data file pwscf.save NEW-OLD atomic charge density approx. for the potential total cpu time spent up to now is 5931.9 secs per-process dynamical memory: 132.7 Mb Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 11.0 total cpu time spent up to now is 5966.2 secs total energy = -753.27742381 Ry Harris-Foulkes estimate = -753.28918485 Ry estimated scf accuracy < 0.01871439 Ry iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.43E-05, avg # of iterations = 4.0 total cpu time spent up to now is 5983.6 secs total energy = -753.27621250 Ry Harris-Foulkes estimate = -753.28754343 Ry estimated scf accuracy < 0.02255935 Ry iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.43E-05, avg # of iterations = 4.0 total cpu time spent up to now is 5999.9 secs total energy = -753.28125731 Ry Harris-Foulkes estimate = -753.28533134 Ry estimated scf accuracy < 0.01195460 Ry iteration # 4 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.13E-06, avg # of iterations = 3.0 total cpu time spent up to now is 6013.9 secs total energy = -753.28312017 Ry Harris-Foulkes estimate = -753.28329130 Ry estimated scf accuracy < 0.00032270 Ry iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.46E-07, avg # of iterations = 5.0 total cpu time spent up to now is 6030.7 secs total energy = -753.28315424 Ry Harris-Foulkes estimate = -753.28332346 Ry estimated scf accuracy < 0.00048545 Ry iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.46E-07, avg # of iterations = 3.0 total cpu time spent up to now is 6044.5 secs total energy = -753.28323373 Ry Harris-Foulkes estimate = -753.28325038 Ry estimated scf accuracy < 0.00004324 Ry iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.30E-08, avg # of iterations = 2.0 total cpu time spent up to now is 6057.8 secs total energy = -753.28324182 Ry Harris-Foulkes estimate = -753.28324270 Ry estimated scf accuracy < 0.00000199 Ry iteration # 8 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.52E-09, avg # of iterations = 3.0 total cpu time spent up to now is 6072.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 18151 PWs) bands (ev): -11.8349 -6.8215 -6.8215 -6.6624 -5.6885 -5.5957 -5.5957 -1.4051 -1.1330 -0.1907 0.0444 0.0444 0.0653 0.1369 0.1369 0.1649 0.2269 0.2287 0.2287 0.2992 0.2992 0.3385 0.3639 0.4064 0.4064 0.4933 0.5811 0.5829 0.5829 0.6421 0.7617 0.9682 1.0970 1.0970 1.2973 1.2973 1.3493 1.4086 1.4086 1.4716 1.4716 1.5913 1.5913 1.8961 1.8961 1.9147 1.9147 2.0486 2.0486 2.2595 2.4352 2.8309 2.8309 2.8532 2.8532 3.0142 3.0371 3.0371 3.2438 4.3162 4.3162 4.9187 4.9187 5.0197 5.3584 7.2160 8.7448 8.8445 8.8445 9.2922 9.3243 9.3243 9.4007 9.4007 9.6068 9.6470 10.5506 10.7354 10.7354 the Fermi energy is 7.2255 ev ! total energy = -753.28324228 Ry Harris-Foulkes estimate = -753.28324241 Ry estimated scf accuracy < 0.00000019 Ry The total energy is the sum of the following terms: one-electron contribution = -342.23925918 Ry hartree contribution = 259.96819947 Ry xc contribution = -131.81718854 Ry ewald contribution = -539.19335312 Ry smearing contrib. (-TS) = -0.00164091 Ry convergence has been achieved in 8 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00250497 -0.00433873 -0.00707872 atom 2 type 1 force = 0.00250497 0.00433873 -0.00707872 atom 3 type 1 force = -0.00500994 0.00000000 -0.00707872 atom 4 type 1 force = -0.00391194 -0.00677567 0.00800254 atom 5 type 1 force = -0.00391194 0.00677567 0.00800254 atom 6 type 1 force = 0.00782387 -0.00000000 0.00800254 atom 7 type 1 force = 0.00000000 -0.00000000 0.00188133 atom 8 type 1 force = 0.00000000 0.00000000 0.00188133 atom 9 type 1 force = 0.00000000 0.00000000 -0.00413897 atom 10 type 2 force = 0.00000000 0.00000000 -0.00345532 atom 11 type 2 force = 0.00844948 -0.01981893 0.00075258 atom 12 type 2 force = 0.00000000 0.00000000 -0.00345532 atom 13 type 2 force = 0.00844948 0.01981893 0.00075258 atom 14 type 2 force = 0.01293896 0.01722693 0.00075258 atom 15 type 2 force = -0.02138844 0.00259201 0.00075258 atom 16 type 2 force = -0.02138844 -0.00259201 0.00075258 atom 17 type 2 force = 0.01293896 -0.01722693 0.00075258 Total force = 0.058634 Total SCF correction = 0.001955 number of scf cycles = 33 number of bfgs steps = 32 energy old = -753.2782704485 Ry energy new = -753.2832422818 Ry CASE: energy _new < energy _old new trust radius = 0.1803385168 bohr new conv_thr = 0.0000002139 Ry ATOMIC_POSITIONS (crystal) Ag 0.666666667 0.001829207 -0.048541844 Ag 0.001829207 0.331504126 -0.048541844 Ag 0.331504126 0.666666667 -0.048541844 Ag 0.338400399 -0.005067066 0.161816048 Ag 0.666666667 0.338400399 0.161816048 Ag -0.005067066 0.666666667 0.161816048 Ag -0.000000000 0.000000000 0.458927306 Ag 0.333333333 0.333333333 0.458927306 Ag 0.666666667 0.666666667 0.366438837 C 0.000000000 -0.000000000 0.707602858 C 0.500133501 -0.000463481 0.708400382 C 0.333333333 0.333333333 0.707602858 C 0.833003353 0.333796815 0.708400382 C -0.000463481 0.500329980 0.708400382 C 0.500329980 0.500133501 0.708400382 C 0.333796815 0.833199832 0.708400382 C 0.833199832 0.833003353 0.708400382 Writing output data file pwscf.save NEW-OLD atomic charge density approx. for the potential total cpu time spent up to now is 6080.4 secs per-process dynamical memory: 132.7 Mb Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 11.0 total cpu time spent up to now is 6115.4 secs total energy = -753.27900170 Ry Harris-Foulkes estimate = -753.29323354 Ry estimated scf accuracy < 0.02234263 Ry iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.71E-05, avg # of iterations = 4.0 total cpu time spent up to now is 6133.1 secs total energy = -753.27693651 Ry Harris-Foulkes estimate = -753.29196919 Ry estimated scf accuracy < 0.03097772 Ry iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.71E-05, avg # of iterations = 4.0 total cpu time spent up to now is 6149.4 secs total energy = -753.28385029 Ry Harris-Foulkes estimate = -753.28860485 Ry estimated scf accuracy < 0.01403473 Ry iteration # 4 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-05, avg # of iterations = 3.0 total cpu time spent up to now is 6163.4 secs total energy = -753.28600978 Ry Harris-Foulkes estimate = -753.28623169 Ry estimated scf accuracy < 0.00041515 Ry iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.17E-07, avg # of iterations = 5.0 total cpu time spent up to now is 6181.0 secs total energy = -753.28604871 Ry Harris-Foulkes estimate = -753.28628255 Ry estimated scf accuracy < 0.00070014 Ry iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.17E-07, avg # of iterations = 3.0 total cpu time spent up to now is 6194.8 secs total energy = -753.28616114 Ry Harris-Foulkes estimate = -753.28617595 Ry estimated scf accuracy < 0.00003675 Ry iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.81E-08, avg # of iterations = 2.0 total cpu time spent up to now is 6208.7 secs total energy = -753.28616849 Ry Harris-Foulkes estimate = -753.28616986 Ry estimated scf accuracy < 0.00000308 Ry iteration # 8 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.35E-09, avg # of iterations = 2.0 total cpu time spent up to now is 6223.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 18151 PWs) bands (ev): -11.9272 -6.8734 -6.8734 -6.8368 -5.7357 -5.7140 -5.7140 -1.3500 -1.1081 -0.2933 0.1018 0.1018 0.1416 0.1855 0.1855 0.1903 0.2531 0.2531 0.3056 0.3238 0.3238 0.3369 0.4301 0.4611 0.4611 0.4879 0.6089 0.6089 0.6597 0.7233 0.7238 0.9397 0.9714 0.9714 1.3406 1.3406 1.4468 1.4559 1.4559 1.4863 1.4863 1.6114 1.6114 1.9885 1.9885 2.0103 2.0103 2.1172 2.1172 2.2914 2.5180 2.8818 2.8818 2.9257 2.9257 3.0707 3.1148 3.1148 3.2790 4.2213 4.2213 4.8491 4.8491 4.8707 5.3838 7.1715 8.7075 8.7114 8.7114 9.3962 9.3962 9.4393 9.4529 9.4529 9.5578 9.5729 10.6760 10.7452 10.7452 the Fermi energy is 7.1809 ev ! total energy = -753.28616917 Ry Harris-Foulkes estimate = -753.28616927 Ry estimated scf accuracy < 0.00000017 Ry The total energy is the sum of the following terms: one-electron contribution = -344.95575895 Ry hartree contribution = 261.38588215 Ry xc contribution = -131.81127158 Ry ewald contribution = -537.90337988 Ry smearing contrib. (-TS) = -0.00164091 Ry convergence has been achieved in 8 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = -0.00087699 0.00151899 -0.00457583 atom 2 type 1 force = -0.00087699 -0.00151899 -0.00457583 atom 3 type 1 force = 0.00175398 -0.00000000 -0.00457583 atom 4 type 1 force = -0.00203499 -0.00352471 0.00723839 atom 5 type 1 force = -0.00203499 0.00352471 0.00723839 atom 6 type 1 force = 0.00406998 -0.00000000 0.00723839 atom 7 type 1 force = 0.00000000 -0.00000000 0.00195725 atom 8 type 1 force = 0.00000000 0.00000000 0.00195725 atom 9 type 1 force = 0.00000000 0.00000000 -0.00429149 atom 10 type 2 force = 0.00000000 0.00000000 0.00031541 atom 11 type 2 force = 0.00159259 -0.00442009 -0.00137359 atom 12 type 2 force = 0.00000000 0.00000000 0.00031541 atom 13 type 2 force = 0.00159259 0.00442009 -0.00137359 atom 14 type 2 force = 0.00303162 0.00358927 -0.00137359 atom 15 type 2 force = -0.00462421 0.00083082 -0.00137359 atom 16 type 2 force = -0.00462421 -0.00083082 -0.00137359 atom 17 type 2 force = 0.00303162 -0.00358927 -0.00137359 Total force = 0.021189 Total SCF correction = 0.002188 SCF correction compared to forces is large: reduce conv_thr to get better values number of scf cycles = 34 number of bfgs steps = 33 energy old = -753.2832422818 Ry energy new = -753.2861691652 Ry CASE: energy _new < energy _old new trust radius = 0.0634458400 bohr new conv_thr = 0.0000000724 Ry ATOMIC_POSITIONS (crystal) Ag 0.666666667 0.003035678 -0.046538233 Ag 0.003035678 0.330297655 -0.046538233 Ag 0.330297655 0.666666667 -0.046538233 Ag 0.337382208 -0.004048875 0.163918291 Ag 0.666666667 0.337382208 0.163918291 Ag -0.004048875 0.666666667 0.163918291 Ag -0.000000000 0.000000000 0.458664018 Ag 0.333333333 0.333333333 0.458664018 Ag 0.666666667 0.666666667 0.367155002 C 0.000000000 -0.000000000 0.705912875 C 0.500082964 0.000160231 0.706879185 C 0.333333333 0.333333333 0.705912875 C 0.833576528 0.333173102 0.706879185 C 0.000160231 0.499756805 0.706879185 C 0.499756805 0.500082964 0.706879185 C 0.333173102 0.833250369 0.706879185 C 0.833250369 0.833576528 0.706879185 Writing output data file pwscf.save NEW-OLD atomic charge density approx. for the potential total cpu time spent up to now is 6230.6 secs per-process dynamical memory: 132.7 Mb Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 5.0 total cpu time spent up to now is 6260.3 secs total energy = -753.28542961 Ry Harris-Foulkes estimate = -753.28832272 Ry estimated scf accuracy < 0.00459508 Ry iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.51E-06, avg # of iterations = 4.0 total cpu time spent up to now is 6277.6 secs total energy = -753.28529211 Ry Harris-Foulkes estimate = -753.28783161 Ry estimated scf accuracy < 0.00491570 Ry iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.51E-06, avg # of iterations = 4.0 total cpu time spent up to now is 6293.4 secs total energy = -753.28637584 Ry Harris-Foulkes estimate = -753.28734242 Ry estimated scf accuracy < 0.00277447 Ry iteration # 4 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.12E-06, avg # of iterations = 4.0 total cpu time spent up to now is 6308.0 secs total energy = -753.28682115 Ry Harris-Foulkes estimate = -753.28687323 Ry estimated scf accuracy < 0.00010594 Ry iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.09E-08, avg # of iterations = 2.0 total cpu time spent up to now is 6322.3 secs total energy = -753.28684093 Ry Harris-Foulkes estimate = -753.28686241 Ry estimated scf accuracy < 0.00004962 Ry iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.79E-08, avg # of iterations = 2.0 total cpu time spent up to now is 6336.0 secs total energy = -753.28684890 Ry Harris-Foulkes estimate = -753.28685751 Ry estimated scf accuracy < 0.00002576 Ry iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.97E-08, avg # of iterations = 2.0 total cpu time spent up to now is 6348.7 secs total energy = -753.28685311 Ry Harris-Foulkes estimate = -753.28685353 Ry estimated scf accuracy < 0.00000105 Ry iteration # 8 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.01E-10, avg # of iterations = 2.0 total cpu time spent up to now is 6363.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 18151 PWs) bands (ev): -11.8905 -6.8368 -6.8186 -6.8186 -5.6877 -5.6877 -5.6783 -1.3562 -1.1050 -0.2531 0.0928 0.0928 0.1389 0.1748 0.1748 0.1767 0.2576 0.2576 0.3094 0.3286 0.3286 0.3320 0.4358 0.4505 0.4505 0.4741 0.6140 0.6140 0.6541 0.7108 0.7382 0.9933 0.9933 1.0056 1.3289 1.3289 1.4143 1.4450 1.4450 1.4917 1.4917 1.6166 1.6166 1.9547 1.9547 1.9756 1.9756 2.0922 2.0922 2.2706 2.4813 2.8600 2.8600 2.8925 2.8925 3.0487 3.0809 3.0809 3.2622 4.2578 4.2578 4.8825 4.8989 4.8989 5.3713 7.1827 8.7411 8.7411 8.7741 9.3862 9.3862 9.4522 9.4522 9.4524 9.5302 9.5753 10.6919 10.7190 10.7190 the Fermi energy is 7.1921 ev ! total energy = -753.28685334 Ry Harris-Foulkes estimate = -753.28685335 Ry estimated scf accuracy < 0.00000003 Ry The total energy is the sum of the following terms: one-electron contribution = -340.82094372 Ry hartree contribution = 259.31840605 Ry xc contribution = -131.81183925 Ry ewald contribution = -539.97083551 Ry smearing contrib. (-TS) = -0.00164091 Ry convergence has been achieved in 8 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = -0.00144660 0.00250558 -0.00552449 atom 2 type 1 force = -0.00144660 -0.00250558 -0.00552449 atom 3 type 1 force = 0.00289319 -0.00000000 -0.00552449 atom 4 type 1 force = -0.00147841 -0.00256067 0.00718382 atom 5 type 1 force = -0.00147841 0.00256067 0.00718382 atom 6 type 1 force = 0.00295681 -0.00000000 0.00718382 atom 7 type 1 force = 0.00000000 0.00000000 0.00179419 atom 8 type 1 force = 0.00000000 0.00000000 0.00179419 atom 9 type 1 force = 0.00000000 0.00000000 -0.00482339 atom 10 type 2 force = 0.00000000 0.00000000 0.00165043 atom 11 type 2 force = -0.00088378 0.00238784 -0.00117398 atom 12 type 2 force = 0.00000000 0.00000000 0.00165043 atom 13 type 2 force = -0.00088378 -0.00238784 -0.00117398 atom 14 type 2 force = -0.00162604 -0.00195929 -0.00117398 atom 15 type 2 force = 0.00250982 -0.00042854 -0.00117398 atom 16 type 2 force = 0.00250982 0.00042854 -0.00117398 atom 17 type 2 force = -0.00162604 0.00195929 -0.00117398 Total force = 0.019495 Total SCF correction = 0.000300 number of scf cycles = 35 number of bfgs steps = 34 energy old = -753.2861691652 Ry energy new = -753.2868533392 Ry CASE: energy _new < energy _old new trust radius = 0.0305077905 bohr new conv_thr = 0.0000000684 Ry ATOMIC_POSITIONS (crystal) Ag 0.666666667 0.004178143 -0.046734163 Ag 0.004178143 0.329155190 -0.046734163 Ag 0.329155190 0.666666667 -0.046734163 Ag 0.335798656 -0.002465322 0.164809326 Ag 0.666666667 0.335798656 0.164809326 Ag -0.002465322 0.666666667 0.164809326 Ag -0.000000000 0.000000000 0.458874176 Ag 0.333333333 0.333333333 0.458874176 Ag 0.666666667 0.666666667 0.366914778 C 0.000000000 -0.000000000 0.705696544 C 0.500058337 0.000618485 0.706573728 C 0.333333333 0.333333333 0.705696544 C 0.834010156 0.332714848 0.706573728 C 0.000618485 0.499323177 0.706573728 C 0.499323177 0.500058337 0.706573728 C 0.332714848 0.833274996 0.706573728 C 0.833274996 0.834010156 0.706573728 Writing output data file pwscf.save NEW-OLD atomic charge density approx. for the potential total cpu time spent up to now is 6370.5 secs per-process dynamical memory: 132.7 Mb Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 4.0 total cpu time spent up to now is 6397.4 secs total energy = -753.28735627 Ry Harris-Foulkes estimate = -753.28759343 Ry estimated scf accuracy < 0.00034535 Ry iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.64E-07, avg # of iterations = 3.0 total cpu time spent up to now is 6413.9 secs total energy = -753.28736933 Ry Harris-Foulkes estimate = -753.28759978 Ry estimated scf accuracy < 0.00047278 Ry iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.64E-07, avg # of iterations = 4.0 total cpu time spent up to now is 6429.3 secs total energy = -753.28746082 Ry Harris-Foulkes estimate = -753.28751051 Ry estimated scf accuracy < 0.00012391 Ry iteration # 4 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.46E-08, avg # of iterations = 2.0 total cpu time spent up to now is 6442.5 secs total energy = -753.28748323 Ry Harris-Foulkes estimate = -753.28749677 Ry estimated scf accuracy < 0.00003896 Ry iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.97E-08, avg # of iterations = 2.0 total cpu time spent up to now is 6455.4 secs total energy = -753.28748969 Ry Harris-Foulkes estimate = -753.28749062 Ry estimated scf accuracy < 0.00000198 Ry iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.51E-09, avg # of iterations = 3.0 total cpu time spent up to now is 6469.8 secs total energy = -753.28749003 Ry Harris-Foulkes estimate = -753.28749033 Ry estimated scf accuracy < 0.00000065 Ry iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.93E-10, avg # of iterations = 3.0 total cpu time spent up to now is 6483.4 secs total energy = -753.28749018 Ry Harris-Foulkes estimate = -753.28749026 Ry estimated scf accuracy < 0.00000023 Ry iteration # 8 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-10, avg # of iterations = 3.0 total cpu time spent up to now is 6496.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 18151 PWs) bands (ev): -11.8956 -6.8685 -6.8104 -6.8104 -5.7002 -5.7002 -5.6676 -1.3412 -1.0929 -0.2576 0.1050 0.1050 0.1600 0.1818 0.1861 0.1861 0.2708 0.2708 0.3334 0.3388 0.3436 0.3436 0.4573 0.4626 0.4626 0.4742 0.6291 0.6291 0.6778 0.7061 0.7610 0.9774 0.9774 1.0224 1.3363 1.3363 1.4155 1.4553 1.4553 1.5050 1.5050 1.6307 1.6307 1.9535 1.9535 1.9748 1.9748 2.0904 2.0904 2.2639 2.4772 2.8557 2.8557 2.8869 2.8869 3.0455 3.0760 3.0760 3.2590 4.2531 4.2531 4.8595 4.9031 4.9031 5.3711 7.1789 8.7287 8.7287 8.7896 9.4003 9.4003 9.4805 9.4805 9.4975 9.5203 9.5533 10.7061 10.7061 10.7170 the Fermi energy is 7.1884 ev ! total energy = -753.28749022 Ry Harris-Foulkes estimate = -753.28749022 Ry estimated scf accuracy < 1.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -338.28773721 Ry hartree contribution = 258.07069357 Ry xc contribution = -131.81150747 Ry ewald contribution = -541.25729818 Ry smearing contrib. (-TS) = -0.00164091 Ry convergence has been achieved in 8 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = -0.00197444 0.00341984 -0.00528723 atom 2 type 1 force = -0.00197444 -0.00341984 -0.00528723 atom 3 type 1 force = 0.00394889 -0.00000000 -0.00528723 atom 4 type 1 force = -0.00060907 -0.00105494 0.00725889 atom 5 type 1 force = -0.00060907 0.00105494 0.00725889 atom 6 type 1 force = 0.00121814 -0.00000000 0.00725889 atom 7 type 1 force = 0.00000000 -0.00000000 0.00196579 atom 8 type 1 force = 0.00000000 0.00000000 0.00196579 atom 9 type 1 force = 0.00000000 0.00000000 -0.00477613 atom 10 type 2 force = 0.00000000 0.00000000 0.00122995 atom 11 type 2 force = -0.00272763 0.00728666 -0.00125506 atom 12 type 2 force = 0.00000000 0.00000000 0.00122995 atom 13 type 2 force = -0.00272763 -0.00728666 -0.00125506 atom 14 type 2 force = -0.00494662 -0.00600552 -0.00125506 atom 15 type 2 force = 0.00767424 -0.00128113 -0.00125506 atom 16 type 2 force = 0.00767424 0.00128113 -0.00125506 atom 17 type 2 force = -0.00494662 0.00600552 -0.00125506 Total force = 0.026446 Total SCF correction = 0.000176 number of scf cycles = 36 number of bfgs steps = 35 energy old = -753.2868533392 Ry energy new = -753.2874902158 Ry CASE: energy _new < energy _old new trust radius = 0.0335585695 bohr new conv_thr = 0.0000000637 Ry ATOMIC_POSITIONS (crystal) Ag 0.666666667 0.004568166 -0.046410366 Ag 0.004568166 0.328765167 -0.046410366 Ag 0.328765167 0.666666667 -0.046410366 Ag 0.334755090 -0.001421756 0.165884563 Ag 0.666666667 0.334755090 0.165884563 Ag -0.001421756 0.666666667 0.165884563 Ag -0.000000000 0.000000000 0.458940426 Ag 0.333333333 0.333333333 0.458940426 Ag 0.666666667 0.666666667 0.366949482 C 0.000000000 -0.000000000 0.705236011 C 0.500063602 0.000804033 0.705999854 C 0.333333333 0.333333333 0.705236011 C 0.834200969 0.332529300 0.705999854 C 0.000804033 0.499132364 0.705999854 C 0.499132364 0.500063602 0.705999854 C 0.332529300 0.833269731 0.705999854 C 0.833269731 0.834200969 0.705999854 Writing output data file pwscf.save NEW-OLD atomic charge density approx. for the potential total cpu time spent up to now is 6504.3 secs per-process dynamical memory: 132.7 Mb Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 4.0 total cpu time spent up to now is 6528.8 secs total energy = -753.28778534 Ry Harris-Foulkes estimate = -753.28817217 Ry estimated scf accuracy < 0.00060681 Ry iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.63E-07, avg # of iterations = 7.0 total cpu time spent up to now is 6545.5 secs total energy = -753.28782016 Ry Harris-Foulkes estimate = -753.28810024 Ry estimated scf accuracy < 0.00052100 Ry iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.98E-07, avg # of iterations = 3.0 total cpu time spent up to now is 6561.3 secs total energy = -753.28793016 Ry Harris-Foulkes estimate = -753.28802202 Ry estimated scf accuracy < 0.00023384 Ry iteration # 4 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.79E-07, avg # of iterations = 3.0 total cpu time spent up to now is 6574.7 secs total energy = -753.28796925 Ry Harris-Foulkes estimate = -753.28798910 Ry estimated scf accuracy < 0.00005141 Ry iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.92E-08, avg # of iterations = 3.0 total cpu time spent up to now is 6587.9 secs total energy = -753.28797851 Ry Harris-Foulkes estimate = -753.28798125 Ry estimated scf accuracy < 0.00000634 Ry iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.84E-09, avg # of iterations = 2.0 total cpu time spent up to now is 6601.9 secs total energy = -753.28797941 Ry Harris-Foulkes estimate = -753.28798108 Ry estimated scf accuracy < 0.00000512 Ry iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.91E-09, avg # of iterations = 2.0 total cpu time spent up to now is 6614.8 secs total energy = -753.28798019 Ry Harris-Foulkes estimate = -753.28798022 Ry estimated scf accuracy < 0.00000007 Ry iteration # 8 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.59E-11, avg # of iterations = 3.0 total cpu time spent up to now is 6629.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 18151 PWs) bands (ev): -11.8916 -6.8753 -6.8009 -6.8009 -5.6990 -5.6990 -5.6570 -1.3330 -1.0835 -0.2522 0.1105 0.1105 0.1713 0.1844 0.1917 0.1917 0.2813 0.2813 0.3447 0.3478 0.3552 0.3552 0.4682 0.4682 0.4705 0.4754 0.6408 0.6408 0.6920 0.7064 0.7740 0.9770 0.9770 1.0356 1.3390 1.3390 1.4079 1.4603 1.4603 1.5154 1.5154 1.6416 1.6416 1.9439 1.9439 1.9653 1.9653 2.0828 2.0828 2.2550 2.4652 2.8473 2.8473 2.8748 2.8748 3.0379 3.0641 3.0641 3.2529 4.2575 4.2575 4.8563 4.9116 4.9116 5.3688 7.1794 8.7314 8.7314 8.8031 9.4085 9.4085 9.4991 9.4991 9.5174 9.5218 9.5417 10.6945 10.6945 10.7164 the Fermi energy is 7.1889 ev ! total energy = -753.28798021 Ry Harris-Foulkes estimate = -753.28798021 Ry estimated scf accuracy < 6.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -335.85177723 Ry hartree contribution = 256.86428335 Ry xc contribution = -131.81154097 Ry ewald contribution = -542.48730444 Ry smearing contrib. (-TS) = -0.00164091 Ry convergence has been achieved in 8 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = -0.00215360 0.00373014 -0.00547052 atom 2 type 1 force = -0.00215360 -0.00373014 -0.00547052 atom 3 type 1 force = 0.00430719 -0.00000000 -0.00547052 atom 4 type 1 force = -0.00005299 -0.00009178 0.00688733 atom 5 type 1 force = -0.00005299 0.00009178 0.00688733 atom 6 type 1 force = 0.00010597 -0.00000000 0.00688733 atom 7 type 1 force = 0.00000000 -0.00000000 0.00197211 atom 8 type 1 force = 0.00000000 0.00000000 0.00197211 atom 9 type 1 force = 0.00000000 0.00000000 -0.00496026 atom 10 type 2 force = 0.00000000 0.00000000 0.00068665 atom 11 type 2 force = -0.00377417 0.00957132 -0.00076795 atom 12 type 2 force = 0.00000000 -0.00000000 0.00068665 atom 13 type 2 force = -0.00377417 -0.00957132 -0.00076795 atom 14 type 2 force = -0.00640192 -0.00805419 -0.00076795 atom 15 type 2 force = 0.01017609 -0.00151713 -0.00076795 atom 16 type 2 force = 0.01017609 0.00151713 -0.00076795 atom 17 type 2 force = -0.00640192 0.00805419 -0.00076795 Total force = 0.030980 Total SCF correction = 0.000074 number of scf cycles = 37 number of bfgs steps = 36 energy old = -753.2874902158 Ry energy new = -753.2879802095 Ry CASE: energy _new < energy _old new trust radius = 0.0503378543 bohr new conv_thr = 0.0000000490 Ry ATOMIC_POSITIONS (crystal) Ag 0.666666667 0.005012909 -0.047014588 Ag 0.005012909 0.328320424 -0.047014588 Ag 0.328320424 0.666666667 -0.047014588 Ag 0.332553573 0.000779761 0.167420957 Ag 0.666666667 0.332553573 0.167420957 Ag 0.000779761 0.666666667 0.167420957 Ag -0.000000000 0.000000000 0.459322122 Ag 0.333333333 0.333333333 0.459322122 Ag 0.666666667 0.666666667 0.366419632 C 0.000000000 -0.000000000 0.705081433 C 0.500099684 0.000941139 0.705546370 C 0.333333333 0.333333333 0.705081433 C 0.834374156 0.332392194 0.705546370 C 0.000941139 0.498959177 0.705546370 C 0.498959177 0.500099684 0.705546370 C 0.332392194 0.833233650 0.705546370 C 0.833233650 0.834374156 0.705546370 Writing output data file pwscf.save NEW-OLD atomic charge density approx. for the potential total cpu time spent up to now is 6637.4 secs per-process dynamical memory: 132.7 Mb Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 4.0 total cpu time spent up to now is 6665.6 secs total energy = -753.28871966 Ry Harris-Foulkes estimate = -753.28928314 Ry estimated scf accuracy < 0.00078730 Ry iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.01E-07, avg # of iterations = 4.0 total cpu time spent up to now is 6682.8 secs total energy = -753.28865552 Ry Harris-Foulkes estimate = -753.28944173 Ry estimated scf accuracy < 0.00182612 Ry iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.01E-07, avg # of iterations = 4.0 total cpu time spent up to now is 6698.6 secs total energy = -753.28898758 Ry Harris-Foulkes estimate = -753.28911919 Ry estimated scf accuracy < 0.00034984 Ry iteration # 4 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.67E-07, avg # of iterations = 3.0 total cpu time spent up to now is 6711.7 secs total energy = -753.28905098 Ry Harris-Foulkes estimate = -753.28907513 Ry estimated scf accuracy < 0.00006765 Ry iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.16E-08, avg # of iterations = 2.0 total cpu time spent up to now is 6724.7 secs total energy = -753.28906100 Ry Harris-Foulkes estimate = -753.28906378 Ry estimated scf accuracy < 0.00000529 Ry iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.04E-09, avg # of iterations = 3.0 total cpu time spent up to now is 6739.2 secs total energy = -753.28906209 Ry Harris-Foulkes estimate = -753.28906390 Ry estimated scf accuracy < 0.00000549 Ry iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.04E-09, avg # of iterations = 3.0 total cpu time spent up to now is 6752.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 18151 PWs) bands (ev): -11.9047 -6.8964 -6.8102 -6.8102 -5.7142 -5.7142 -5.6653 -1.3059 -1.0596 -0.2648 0.1312 0.1312 0.2009 0.2036 0.2139 0.2139 0.3075 0.3075 0.3644 0.3842 0.3842 0.3844 0.4863 0.4904 0.4904 0.5051 0.6702 0.6702 0.7149 0.7368 0.8016 0.9604 0.9604 1.0291 1.3546 1.3546 1.4124 1.4811 1.4811 1.5406 1.5406 1.6682 1.6682 1.9435 1.9435 1.9658 1.9658 2.0808 2.0808 2.2442 2.4591 2.8402 2.8402 2.8655 2.8655 3.0335 3.0565 3.0565 3.2480 4.2446 4.2446 4.8377 4.9016 4.9016 5.3701 7.1715 8.7171 8.7171 8.7966 9.4391 9.4391 9.4984 9.5265 9.5526 9.5526 9.5890 10.6793 10.6793 10.6867 the Fermi energy is 7.1810 ev ! total energy = -753.28906291 Ry Harris-Foulkes estimate = -753.28906293 Ry estimated scf accuracy < 0.00000004 Ry The total energy is the sum of the following terms: one-electron contribution = -331.61954700 Ry hartree contribution = 254.78174060 Ry xc contribution = -131.81087257 Ry ewald contribution = -544.63874301 Ry smearing contrib. (-TS) = -0.00164091 Ry convergence has been achieved in 7 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = -0.00234041 0.00405371 -0.00464738 atom 2 type 1 force = -0.00234041 -0.00405371 -0.00464738 atom 3 type 1 force = 0.00468082 -0.00000000 -0.00464738 atom 4 type 1 force = 0.00106765 0.00184922 0.00571379 atom 5 type 1 force = 0.00106765 -0.00184922 0.00571379 atom 6 type 1 force = -0.00213529 0.00000000 0.00571379 atom 7 type 1 force = 0.00000000 -0.00000000 0.00186345 atom 8 type 1 force = 0.00000000 0.00000000 0.00186345 atom 9 type 1 force = 0.00000000 0.00000000 -0.00461667 atom 10 type 2 force = 0.00000000 0.00000000 -0.00092677 atom 11 type 2 force = -0.00470470 0.01106968 -0.00007599 atom 12 type 2 force = 0.00000000 0.00000000 -0.00092677 atom 13 type 2 force = -0.00470470 -0.01106968 -0.00007599 atom 14 type 2 force = -0.00723428 -0.00960923 -0.00007599 atom 15 type 2 force = 0.01193898 -0.00146045 -0.00007599 atom 16 type 2 force = 0.01193898 0.00146045 -0.00007599 atom 17 type 2 force = -0.00723428 0.00960923 -0.00007599 Total force = 0.033767 Total SCF correction = 0.000687 number of scf cycles = 38 number of bfgs steps = 37 energy old = -753.2879802095 Ry energy new = -753.2890629081 Ry CASE: energy _new < energy _old new trust radius = 0.0755067814 bohr new conv_thr = 0.0000001083 Ry ATOMIC_POSITIONS (crystal) Ag 0.666666667 0.004586185 -0.048168960 Ag 0.004586185 0.328747148 -0.048168960 Ag 0.328747148 0.666666667 -0.048168960 Ag 0.329703190 0.003630143 0.169785386 Ag 0.666666667 0.329703190 0.169785386 Ag 0.003630143 0.666666667 0.169785386 Ag -0.000000000 0.000000000 0.459904213 Ag 0.333333333 0.333333333 0.459904213 Ag 0.666666667 0.666666667 0.365426071 C 0.000000000 -0.000000000 0.704918565 C 0.500182666 0.000813786 0.704967195 C 0.333333333 0.333333333 0.704918565 C 0.834329785 0.332519547 0.704967195 C 0.000813786 0.499003548 0.704967195 C 0.499003548 0.500182666 0.704967195 C 0.332519547 0.833150667 0.704967195 C 0.833150667 0.834329785 0.704967195 Writing output data file pwscf.save NEW-OLD atomic charge density approx. for the potential total cpu time spent up to now is 6759.8 secs per-process dynamical memory: 132.7 Mb Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 5.0 total cpu time spent up to now is 6789.2 secs total energy = -753.28978288 Ry Harris-Foulkes estimate = -753.29113766 Ry estimated scf accuracy < 0.00183831 Ry iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.40E-06, avg # of iterations = 4.0 total cpu time spent up to now is 6806.7 secs total energy = -753.28952571 Ry Harris-Foulkes estimate = -753.29170935 Ry estimated scf accuracy < 0.00538918 Ry iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.40E-06, avg # of iterations = 5.0 total cpu time spent up to now is 6823.5 secs total energy = -753.29046336 Ry Harris-Foulkes estimate = -753.29078518 Ry estimated scf accuracy < 0.00089220 Ry iteration # 4 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.81E-07, avg # of iterations = 3.0 total cpu time spent up to now is 6836.8 secs total energy = -753.29062062 Ry Harris-Foulkes estimate = -753.29066414 Ry estimated scf accuracy < 0.00011771 Ry iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.99E-08, avg # of iterations = 3.0 total cpu time spent up to now is 6850.0 secs total energy = -753.29063648 Ry Harris-Foulkes estimate = -753.29064697 Ry estimated scf accuracy < 0.00002299 Ry iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-08, avg # of iterations = 3.0 total cpu time spent up to now is 6863.7 secs total energy = -753.29064147 Ry Harris-Foulkes estimate = -753.29064441 Ry estimated scf accuracy < 0.00000851 Ry iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.50E-09, avg # of iterations = 3.0 total cpu time spent up to now is 6876.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 18151 PWs) bands (ev): -11.9269 -6.9119 -6.8360 -6.8360 -5.7344 -5.7344 -5.6918 -1.2660 -1.0216 -0.2866 0.1619 0.1619 0.2303 0.2472 0.2476 0.2476 0.3491 0.3491 0.3989 0.4296 0.4296 0.4345 0.5081 0.5236 0.5236 0.5554 0.7165 0.7165 0.7424 0.8055 0.8346 0.9408 0.9408 1.0012 1.3799 1.3799 1.4217 1.5138 1.5138 1.5795 1.5795 1.7093 1.7093 1.9436 1.9436 1.9674 1.9674 2.0783 2.0783 2.2276 2.4491 2.8285 2.8285 2.8495 2.8495 3.0272 3.0440 3.0440 3.2403 4.2223 4.2223 4.8197 4.8774 4.8774 5.3731 7.1577 8.6982 8.6982 8.7680 9.4359 9.4900 9.4900 9.5577 9.6347 9.6347 9.6750 10.6622 10.6622 10.6634 the Fermi energy is 7.1672 ev ! total energy = -753.29064281 Ry Harris-Foulkes estimate = -753.29064289 Ry estimated scf accuracy < 0.00000011 Ry The total energy is the sum of the following terms: one-electron contribution = -325.49333657 Ry hartree contribution = 251.76942161 Ry xc contribution = -131.80993458 Ry ewald contribution = -547.75515235 Ry smearing contrib. (-TS) = -0.00164091 Ry convergence has been achieved in 7 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = -0.00214241 0.00371076 -0.00370519 atom 2 type 1 force = -0.00214241 -0.00371076 -0.00370519 atom 3 type 1 force = 0.00428482 -0.00000000 -0.00370519 atom 4 type 1 force = 0.00246982 0.00427785 0.00528676 atom 5 type 1 force = 0.00246982 -0.00427785 0.00528676 atom 6 type 1 force = -0.00493963 0.00000000 0.00528676 atom 7 type 1 force = 0.00000000 0.00000000 0.00149181 atom 8 type 1 force = 0.00000000 0.00000000 0.00149181 atom 9 type 1 force = 0.00000000 0.00000000 -0.00482428 atom 10 type 2 force = 0.00000000 0.00000000 -0.00332701 atom 11 type 2 force = -0.00490761 0.00967014 0.00062499 atom 12 type 2 force = 0.00000000 0.00000000 -0.00332701 atom 13 type 2 force = -0.00490761 -0.00967014 0.00062499 atom 14 type 2 force = -0.00592078 -0.00908519 0.00062499 atom 15 type 2 force = 0.01082839 -0.00058495 0.00062499 atom 16 type 2 force = 0.01082839 0.00058495 0.00062499 atom 17 type 2 force = -0.00592078 0.00908519 0.00062499 Total force = 0.031798 Total SCF correction = 0.001031 number of scf cycles = 39 number of bfgs steps = 38 energy old = -753.2890629081 Ry energy new = -753.2906428057 Ry CASE: energy _new < energy _old new trust radius = 0.1132601721 bohr new conv_thr = 0.0000001083 Ry ATOMIC_POSITIONS (crystal) Ag 0.666666667 0.003707381 -0.048878577 Ag 0.003707381 0.329625953 -0.048878577 Ag 0.329625953 0.666666667 -0.048878577 Ag 0.326709776 0.006623557 0.173461687 Ag 0.666666667 0.326709776 0.173461687 Ag 0.006623557 0.666666667 0.173461687 Ag -0.000000000 0.000000000 0.460414000 Ag 0.333333333 0.333333333 0.460414000 Ag 0.666666667 0.666666667 0.364305710 C 0.000000000 -0.000000000 0.704000554 C 0.500266356 0.000559220 0.703806654 C 0.333333333 0.333333333 0.704000554 C 0.834158909 0.332774114 0.703806654 C 0.000559220 0.499174424 0.703806654 C 0.499174424 0.500266356 0.703806654 C 0.332774114 0.833066977 0.703806654 C 0.833066977 0.834158909 0.703806654 Writing output data file pwscf.save NEW-OLD atomic charge density approx. for the potential total cpu time spent up to now is 6884.4 secs per-process dynamical memory: 132.7 Mb Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 5.0 total cpu time spent up to now is 6914.2 secs total energy = -753.29075835 Ry Harris-Foulkes estimate = -753.29385083 Ry estimated scf accuracy < 0.00441862 Ry iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.37E-06, avg # of iterations = 5.0 total cpu time spent up to now is 6932.4 secs total energy = -753.29037461 Ry Harris-Foulkes estimate = -753.29448094 Ry estimated scf accuracy < 0.00931454 Ry iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.37E-06, avg # of iterations = 5.0 total cpu time spent up to now is 6949.0 secs total energy = -753.29205001 Ry Harris-Foulkes estimate = -753.29298772 Ry estimated scf accuracy < 0.00267015 Ry iteration # 4 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.04E-06, avg # of iterations = 5.0 total cpu time spent up to now is 6963.5 secs total energy = -753.29250327 Ry Harris-Foulkes estimate = -753.29266197 Ry estimated scf accuracy < 0.00045814 Ry iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.50E-07, avg # of iterations = 2.0 total cpu time spent up to now is 6976.7 secs total energy = -753.29257732 Ry Harris-Foulkes estimate = -753.29258255 Ry estimated scf accuracy < 0.00001082 Ry iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.26E-09, avg # of iterations = 4.0 total cpu time spent up to now is 6992.7 secs total energy = -753.29257875 Ry Harris-Foulkes estimate = -753.29258320 Ry estimated scf accuracy < 0.00001227 Ry iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.26E-09, avg # of iterations = 3.0 total cpu time spent up to now is 7006.0 secs total energy = -753.29258090 Ry Harris-Foulkes estimate = -753.29258111 Ry estimated scf accuracy < 0.00000053 Ry iteration # 8 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.08E-10, avg # of iterations = 3.0 total cpu time spent up to now is 7019.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 18151 PWs) bands (ev): -11.9402 -6.9108 -6.8566 -6.8566 -5.7437 -5.7437 -5.7140 -1.2278 -0.9744 -0.2984 0.1914 0.1914 0.2615 0.2798 0.2798 0.2858 0.4007 0.4007 0.4378 0.4846 0.4846 0.4891 0.5340 0.5548 0.5548 0.6089 0.7731 0.7731 0.7865 0.8659 0.8834 0.9333 0.9333 0.9758 1.4029 1.4029 1.4220 1.5470 1.5470 1.6280 1.6280 1.7600 1.7600 1.9275 1.9275 1.9531 1.9531 2.0640 2.0640 2.1996 2.4175 2.8018 2.8018 2.8109 2.8109 3.0094 3.0121 3.0121 3.2237 4.2087 4.2087 4.8162 4.8600 4.8600 5.3728 7.1452 8.6915 8.6915 8.7438 9.3688 9.5430 9.5430 9.5951 9.7295 9.7295 9.7634 10.6394 10.6394 10.6480 the Fermi energy is 7.1547 ev ! total energy = -753.29258101 Ry Harris-Foulkes estimate = -753.29258103 Ry estimated scf accuracy < 0.00000003 Ry The total energy is the sum of the following terms: one-electron contribution = -318.03567844 Ry hartree contribution = 248.09324612 Ry xc contribution = -131.81025939 Ry ewald contribution = -551.53824839 Ry smearing contrib. (-TS) = -0.00164091 Ry convergence has been achieved in 8 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = -0.00173625 0.00300727 -0.00317007 atom 2 type 1 force = -0.00173625 -0.00300727 -0.00317007 atom 3 type 1 force = 0.00347249 -0.00000000 -0.00317007 atom 4 type 1 force = 0.00392697 0.00680170 0.00458004 atom 5 type 1 force = 0.00392697 -0.00680170 0.00458004 atom 6 type 1 force = -0.00785393 0.00000000 0.00458004 atom 7 type 1 force = -0.00000000 0.00000000 0.00214525 atom 8 type 1 force = 0.00000000 0.00000000 0.00214525 atom 9 type 1 force = 0.00000000 0.00000000 -0.00542758 atom 10 type 2 force = 0.00000000 0.00000000 -0.00471850 atom 11 type 2 force = -0.00458273 0.00688183 0.00105736 atom 12 type 2 force = 0.00000000 0.00000000 -0.00471850 atom 13 type 2 force = -0.00458273 -0.00688183 0.00105736 atom 14 type 2 force = -0.00366848 -0.00740968 0.00105736 atom 15 type 2 force = 0.00825121 0.00052785 0.00105736 atom 16 type 2 force = 0.00825121 -0.00052785 0.00105736 atom 17 type 2 force = -0.00366848 0.00740968 0.00105736 Total force = 0.028537 Total SCF correction = 0.000597 number of scf cycles = 40 number of bfgs steps = 39 energy old = -753.2906428057 Ry energy new = -753.2925810080 Ry CASE: energy _new < energy _old new trust radius = 0.1698902582 bohr new conv_thr = 0.0000000825 Ry ATOMIC_POSITIONS (crystal) Ag 0.666666667 0.002142110 -0.049958894 Ag 0.002142110 0.331191223 -0.049958894 Ag 0.331191223 0.666666667 -0.049958894 Ag 0.323124888 0.010208446 0.179042341 Ag 0.666666667 0.323124888 0.179042341 Ag 0.010208446 0.666666667 0.179042341 Ag -0.000000000 0.000000000 0.461143557 Ag 0.333333333 0.333333333 0.461143557 Ag 0.666666667 0.666666667 0.362404156 C 0.000000000 -0.000000000 0.702436757 C 0.500313739 0.000195445 0.702151491 C 0.333333333 0.333333333 0.702436757 C 0.833842516 0.333137889 0.702151491 C 0.000195445 0.499490817 0.702151491 C 0.499490817 0.500313739 0.702151491 C 0.333137889 0.833019595 0.702151491 C 0.833019595 0.833842516 0.702151491 Writing output data file pwscf.save NEW-OLD atomic charge density approx. for the potential total cpu time spent up to now is 7027.4 secs per-process dynamical memory: 132.7 Mb Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 6.0 total cpu time spent up to now is 7058.8 secs total energy = -753.29055234 Ry Harris-Foulkes estimate = -753.29766131 Ry estimated scf accuracy < 0.01008485 Ry iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.70E-06, avg # of iterations = 5.0 total cpu time spent up to now is 7077.6 secs total energy = -753.28928157 Ry Harris-Foulkes estimate = -753.29945707 Ry estimated scf accuracy < 0.02376181 Ry iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.70E-06, avg # of iterations = 5.0 total cpu time spent up to now is 7094.6 secs total energy = -753.29345679 Ry Harris-Foulkes estimate = -753.29584688 Ry estimated scf accuracy < 0.00712904 Ry iteration # 4 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.44E-06, avg # of iterations = 5.0 total cpu time spent up to now is 7109.0 secs total energy = -753.29462263 Ry Harris-Foulkes estimate = -753.29496280 Ry estimated scf accuracy < 0.00097735 Ry iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.46E-07, avg # of iterations = 4.0 total cpu time spent up to now is 7123.3 secs total energy = -753.29478163 Ry Harris-Foulkes estimate = -753.29479388 Ry estimated scf accuracy < 0.00002529 Ry iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.93E-08, avg # of iterations = 3.0 total cpu time spent up to now is 7138.8 secs total energy = -753.29478474 Ry Harris-Foulkes estimate = -753.29479396 Ry estimated scf accuracy < 0.00002440 Ry iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.86E-08, avg # of iterations = 3.0 total cpu time spent up to now is 7152.1 secs total energy = -753.29478919 Ry Harris-Foulkes estimate = -753.29478985 Ry estimated scf accuracy < 0.00000173 Ry iteration # 8 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.32E-09, avg # of iterations = 3.0 total cpu time spent up to now is 7165.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 18151 PWs) bands (ev): -11.9600 -6.9102 -6.8865 -6.8865 -5.7578 -5.7578 -5.7461 -1.1854 -0.9060 -0.3169 0.2271 0.2271 0.3029 0.3168 0.3168 0.3226 0.4741 0.4741 0.4778 0.5616 0.5616 0.5617 0.5827 0.5893 0.5893 0.6723 0.8528 0.8528 0.8625 0.9153 0.9219 0.9219 0.9388 0.9680 1.4270 1.4270 1.4299 1.5878 1.5878 1.6982 1.6982 1.8326 1.8326 1.9012 1.9012 1.9309 1.9309 2.0404 2.0404 2.1599 2.3677 2.7468 2.7468 2.7554 2.7554 2.9634 2.9634 2.9804 3.1999 4.1885 4.1885 4.8096 4.8335 4.8335 5.3737 7.1269 8.6793 8.6793 8.7078 9.2833 9.6029 9.6029 9.6449 9.8610 9.8610 9.8708 10.6179 10.6179 10.6494 the Fermi energy is 7.1364 ev ! total energy = -753.29478951 Ry Harris-Foulkes estimate = -753.29478956 Ry estimated scf accuracy < 0.00000007 Ry The total energy is the sum of the following terms: one-electron contribution = -309.15484655 Ry hartree contribution = 243.71232776 Ry xc contribution = -131.81249730 Ry ewald contribution = -556.03813251 Ry smearing contrib. (-TS) = -0.00164091 Ry convergence has been achieved in 8 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = -0.00101721 0.00176186 -0.00258354 atom 2 type 1 force = -0.00101721 -0.00176186 -0.00258354 atom 3 type 1 force = 0.00203442 -0.00000000 -0.00258354 atom 4 type 1 force = 0.00558591 0.00967508 0.00399562 atom 5 type 1 force = 0.00558591 -0.00967508 0.00399562 atom 6 type 1 force = -0.01117182 0.00000000 0.00399562 atom 7 type 1 force = 0.00000000 0.00000000 0.00294211 atom 8 type 1 force = 0.00000000 0.00000000 0.00294211 atom 9 type 1 force = 0.00000000 0.00000000 -0.00597341 atom 10 type 2 force = 0.00000000 0.00000000 -0.00554810 atom 11 type 2 force = -0.00342047 0.00296667 0.00115819 atom 12 type 2 force = 0.00000000 0.00000000 -0.00554810 atom 13 type 2 force = -0.00342047 -0.00296667 0.00115819 atom 14 type 2 force = -0.00085898 -0.00444555 0.00115819 atom 15 type 2 force = 0.00427945 0.00147888 0.00115819 atom 16 type 2 force = 0.00427945 -0.00147888 0.00115819 atom 17 type 2 force = -0.00085898 0.00444555 0.00115819 Total force = 0.026465 Total SCF correction = 0.000766 number of scf cycles = 41 number of bfgs steps = 40 energy old = -753.2925810080 Ry energy new = -753.2947895147 Ry CASE: energy _new < energy _old new trust radius = 0.2548353872 bohr new conv_thr = 0.0000001117 Ry ATOMIC_POSITIONS (crystal) Ag 0.666666667 -0.000139969 -0.051266490 Ag -0.000139969 0.333473302 -0.051266490 Ag 0.333473302 0.666666667 -0.051266490 Ag 0.318942604 0.014390729 0.187481611 Ag 0.666666667 0.318942604 0.187481611 Ag 0.014390729 0.666666667 0.187481611 Ag -0.000000000 0.000000000 0.462138644 Ag 0.333333333 0.333333333 0.462138644 Ag 0.666666667 0.666666667 0.359514971 C 0.000000000 -0.000000000 0.699763259 C 0.500336233 -0.000226077 0.699626655 C 0.333333333 0.333333333 0.699763259 C 0.833443489 0.333559410 0.699626655 C -0.000226077 0.499889844 0.699626655 C 0.499889844 0.500336233 0.699626655 C 0.333559410 0.832997100 0.699626655 C 0.832997100 0.833443489 0.699626655 Writing output data file pwscf.save NEW-OLD atomic charge density approx. for the potential total cpu time spent up to now is 7173.2 secs per-process dynamical memory: 132.7 Mb Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 7.0 total cpu time spent up to now is 7206.7 secs total energy = -753.28656146 Ry Harris-Foulkes estimate = -753.30280551 Ry estimated scf accuracy < 0.02322928 Ry iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.77E-05, avg # of iterations = 7.0 total cpu time spent up to now is 7226.4 secs total energy = -753.28302554 Ry Harris-Foulkes estimate = -753.30696462 Ry estimated scf accuracy < 0.05641610 Ry iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.77E-05, avg # of iterations = 6.0 total cpu time spent up to now is 7243.4 secs total energy = -753.29282698 Ry Harris-Foulkes estimate = -753.29899303 Ry estimated scf accuracy < 0.01911384 Ry iteration # 4 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.46E-05, avg # of iterations = 4.0 total cpu time spent up to now is 7257.7 secs total energy = -753.29582257 Ry Harris-Foulkes estimate = -753.29661643 Ry estimated scf accuracy < 0.00225090 Ry iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.72E-06, avg # of iterations = 4.0 total cpu time spent up to now is 7272.5 secs total energy = -753.29619483 Ry Harris-Foulkes estimate = -753.29622432 Ry estimated scf accuracy < 0.00006166 Ry iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.71E-08, avg # of iterations = 3.0 total cpu time spent up to now is 7287.8 secs total energy = -753.29620165 Ry Harris-Foulkes estimate = -753.29622607 Ry estimated scf accuracy < 0.00006662 Ry iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.71E-08, avg # of iterations = 3.0 total cpu time spent up to now is 7301.2 secs total energy = -753.29621344 Ry Harris-Foulkes estimate = -753.29621467 Ry estimated scf accuracy < 0.00000319 Ry iteration # 8 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.43E-09, avg # of iterations = 3.0 total cpu time spent up to now is 7315.1 secs total energy = -753.29621412 Ry Harris-Foulkes estimate = -753.29621419 Ry estimated scf accuracy < 0.00000020 Ry iteration # 9 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.51E-10, avg # of iterations = 3.0 total cpu time spent up to now is 7329.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 18151 PWs) bands (ev): -11.9854 -6.9236 -6.9236 -6.9118 -5.7856 -5.7765 -5.7765 -1.1544 -0.8136 -0.3410 0.2591 0.2591 0.3332 0.3479 0.3483 0.3483 0.4938 0.5712 0.5712 0.6114 0.6114 0.6518 0.6623 0.6623 0.6731 0.7311 0.8940 0.9064 0.9064 0.9570 0.9570 0.9761 0.9773 1.0282 1.4286 1.4286 1.4546 1.6267 1.6267 1.7933 1.7933 1.8507 1.8507 1.8940 1.8940 1.9299 1.9299 1.9978 1.9978 2.1093 2.2896 2.6350 2.6350 2.6703 2.6703 2.8882 2.8882 2.9300 3.1661 4.1631 4.1631 4.7989 4.8001 4.8001 5.3804 7.1042 8.6618 8.6618 8.6629 9.1937 9.6306 9.6306 9.6840 9.9852 10.0280 10.0280 10.6172 10.6172 10.7070 the Fermi energy is 7.1137 ev ! total energy = -753.29621416 Ry Harris-Foulkes estimate = -753.29621417 Ry estimated scf accuracy < 0.00000001 Ry The total energy is the sum of the following terms: one-electron contribution = -301.20121419 Ry hartree contribution = 239.77780083 Ry xc contribution = -131.82026963 Ry ewald contribution = -560.05089025 Ry smearing contrib. (-TS) = -0.00164091 Ry convergence has been achieved in 9 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00006546 -0.00011338 -0.00200120 atom 2 type 1 force = 0.00006546 0.00011338 -0.00200120 atom 3 type 1 force = -0.00013092 0.00000000 -0.00200120 atom 4 type 1 force = 0.00738749 0.01279551 0.00038789 atom 5 type 1 force = 0.00738749 -0.01279551 0.00038789 atom 6 type 1 force = -0.01477498 0.00000000 0.00038789 atom 7 type 1 force = 0.00000000 0.00000000 0.00395675 atom 8 type 1 force = 0.00000000 0.00000000 0.00395675 atom 9 type 1 force = 0.00000000 0.00000000 -0.00253799 atom 10 type 2 force = 0.00000000 0.00000000 -0.00492383 atom 11 type 2 force = -0.00168301 -0.00143921 0.00155202 atom 12 type 2 force = 0.00000000 0.00000000 -0.00492383 atom 13 type 2 force = -0.00168301 0.00143921 0.00155202 atom 14 type 2 force = 0.00208790 -0.00073792 0.00155202 atom 15 type 2 force = -0.00040489 0.00217714 0.00155202 atom 16 type 2 force = -0.00040489 -0.00217714 0.00155202 atom 17 type 2 force = 0.00208790 0.00073792 0.00155202 Total force = 0.028241 Total SCF correction = 0.000281 number of scf cycles = 42 number of bfgs steps = 41 energy old = -753.2947895147 Ry energy new = -753.2962141608 Ry CASE: energy _new < energy _old new trust radius = 0.0513613075 bohr new conv_thr = 0.0000001425 Ry ATOMIC_POSITIONS (crystal) Ag 0.666666667 -0.000724459 -0.052178129 Ag -0.000724459 0.334057792 -0.052178129 Ag 0.334057792 0.666666667 -0.052178129 Ag 0.321214368 0.012118966 0.185917674 Ag 0.666666667 0.321214368 0.185917674 Ag 0.012118966 0.666666667 0.185917674 Ag -0.000000000 0.000000000 0.462192747 Ag 0.333333333 0.333333333 0.462192747 Ag 0.666666667 0.666666667 0.359155395 C 0.000000000 -0.000000000 0.700524980 C 0.500260763 -0.000244530 0.700652431 C 0.333333333 0.333333333 0.700524980 C 0.833349566 0.333577864 0.700652431 C -0.000244530 0.499983767 0.700652431 C 0.499983767 0.500260763 0.700652431 C 0.333577864 0.833072570 0.700652431 C 0.833072570 0.833349566 0.700652431 Writing output data file pwscf.save NEW-OLD atomic charge density approx. for the potential total cpu time spent up to now is 7336.9 secs per-process dynamical memory: 132.7 Mb Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 4.0 total cpu time spent up to now is 7365.4 secs total energy = -753.29667876 Ry Harris-Foulkes estimate = -753.29775119 Ry estimated scf accuracy < 0.00171573 Ry iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.31E-06, avg # of iterations = 4.0 total cpu time spent up to now is 7382.2 secs total energy = -753.29677242 Ry Harris-Foulkes estimate = -753.29749869 Ry estimated scf accuracy < 0.00131764 Ry iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-06, avg # of iterations = 5.0 total cpu time spent up to now is 7398.9 secs total energy = -753.29704980 Ry Harris-Foulkes estimate = -753.29733583 Ry estimated scf accuracy < 0.00074708 Ry iteration # 4 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.70E-07, avg # of iterations = 4.0 total cpu time spent up to now is 7413.3 secs total energy = -753.29716891 Ry Harris-Foulkes estimate = -753.29722489 Ry estimated scf accuracy < 0.00014501 Ry iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-07, avg # of iterations = 2.0 total cpu time spent up to now is 7426.5 secs total energy = -753.29719191 Ry Harris-Foulkes estimate = -753.29720676 Ry estimated scf accuracy < 0.00003888 Ry iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.97E-08, avg # of iterations = 2.0 total cpu time spent up to now is 7439.6 secs total energy = -753.29719782 Ry Harris-Foulkes estimate = -753.29720513 Ry estimated scf accuracy < 0.00002426 Ry iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.85E-08, avg # of iterations = 2.0 total cpu time spent up to now is 7452.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 18151 PWs) bands (ev): -11.9963 -6.9351 -6.9351 -6.9212 -5.7971 -5.7872 -5.7872 -1.1448 -0.8276 -0.3526 0.2668 0.2668 0.3420 0.3503 0.3559 0.3559 0.5205 0.5580 0.5580 0.6198 0.6198 0.6353 0.6489 0.6489 0.6642 0.7159 0.8820 0.8961 0.8961 0.9435 0.9435 0.9590 0.9700 1.0358 1.4343 1.4343 1.4679 1.6283 1.6283 1.7803 1.7803 1.8761 1.8761 1.9157 1.9157 1.9184 1.9184 2.0185 2.0185 2.1213 2.3105 2.6602 2.6602 2.6917 2.6917 2.9114 2.9114 2.9499 3.1765 4.1522 4.1522 4.7880 4.7880 4.7893 5.3811 7.1000 8.6490 8.6490 8.6509 9.1901 9.6538 9.6538 9.7256 9.9518 10.0054 10.0054 10.6211 10.6211 10.6887 the Fermi energy is 7.1094 ev ! total energy = -753.29720112 Ry Harris-Foulkes estimate = -753.29720118 Ry estimated scf accuracy < 0.00000010 Ry The total energy is the sum of the following terms: one-electron contribution = -301.89600516 Ry hartree contribution = 240.12998038 Ry xc contribution = -131.81792295 Ry ewald contribution = -559.71161247 Ry smearing contrib. (-TS) = -0.00164091 Ry convergence has been achieved in 7 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00032300 -0.00055946 -0.00168740 atom 2 type 1 force = 0.00032300 0.00055946 -0.00168740 atom 3 type 1 force = -0.00064601 0.00000000 -0.00168740 atom 4 type 1 force = 0.00640801 0.01109899 0.00135644 atom 5 type 1 force = 0.00640801 -0.01109899 0.00135644 atom 6 type 1 force = -0.01281601 0.00000000 0.00135644 atom 7 type 1 force = 0.00000000 -0.00000000 0.00344436 atom 8 type 1 force = 0.00000000 0.00000000 0.00344436 atom 9 type 1 force = 0.00000000 0.00000000 -0.00300769 atom 10 type 2 force = 0.00000000 0.00000000 -0.00355584 atom 11 type 2 force = -0.00085058 -0.00170098 0.00070392 atom 12 type 2 force = 0.00000000 0.00000000 -0.00355584 atom 13 type 2 force = -0.00085058 0.00170098 0.00070392 atom 14 type 2 force = 0.00189838 0.00011387 0.00070392 atom 15 type 2 force = -0.00104781 0.00158711 0.00070392 atom 16 type 2 force = -0.00104781 -0.00158711 0.00070392 atom 17 type 2 force = 0.00189838 -0.00011387 0.00070392 Total force = 0.024306 Total SCF correction = 0.000731 number of scf cycles = 43 number of bfgs steps = 42 energy old = -753.2962141608 Ry energy new = -753.2972011156 Ry CASE: energy _new < energy _old new trust radius = 0.0564974382 bohr new conv_thr = 0.0000000987 Ry ATOMIC_POSITIONS (crystal) Ag 0.666666667 -0.002330720 -0.054002348 Ag -0.002330720 0.335664053 -0.054002348 Ag 0.335664053 0.666666667 -0.054002348 Ag 0.324492975 0.008840358 0.185862834 Ag 0.666666667 0.324492975 0.185862834 Ag 0.008840358 0.666666667 0.185862834 Ag -0.000000000 0.000000000 0.462575274 Ag 0.333333333 0.333333333 0.462575274 Ag 0.666666667 0.666666667 0.357690264 C 0.000000000 -0.000000000 0.700911346 C 0.500150630 -0.000339972 0.701579852 C 0.333333333 0.333333333 0.700911346 C 0.833143992 0.333673305 0.701579852 C -0.000339972 0.500189341 0.701579852 C 0.500189341 0.500150630 0.701579852 C 0.333673305 0.833182703 0.701579852 C 0.833182703 0.833143992 0.701579852 Writing output data file pwscf.save NEW-OLD atomic charge density approx. for the potential total cpu time spent up to now is 7459.6 secs per-process dynamical memory: 132.7 Mb Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 4.0 total cpu time spent up to now is 7489.3 secs total energy = -753.29799801 Ry Harris-Foulkes estimate = -753.29896637 Ry estimated scf accuracy < 0.00150492 Ry iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-06, avg # of iterations = 5.0 total cpu time spent up to now is 7506.9 secs total energy = -753.29763317 Ry Harris-Foulkes estimate = -753.29907938 Ry estimated scf accuracy < 0.00344374 Ry iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-06, avg # of iterations = 4.0 total cpu time spent up to now is 7523.9 secs total energy = -753.29830501 Ry Harris-Foulkes estimate = -753.29870648 Ry estimated scf accuracy < 0.00128253 Ry iteration # 4 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.79E-07, avg # of iterations = 4.0 total cpu time spent up to now is 7537.5 secs total energy = -753.29846303 Ry Harris-Foulkes estimate = -753.29855232 Ry estimated scf accuracy < 0.00025089 Ry iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.92E-07, avg # of iterations = 3.0 total cpu time spent up to now is 7550.8 secs total energy = -753.29850929 Ry Harris-Foulkes estimate = -753.29851832 Ry estimated scf accuracy < 0.00002682 Ry iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.05E-08, avg # of iterations = 3.0 total cpu time spent up to now is 7564.2 secs total energy = -753.29851342 Ry Harris-Foulkes estimate = -753.29851449 Ry estimated scf accuracy < 0.00000219 Ry iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.67E-09, avg # of iterations = 3.0 total cpu time spent up to now is 7579.3 secs total energy = -753.29851394 Ry Harris-Foulkes estimate = -753.29851407 Ry estimated scf accuracy < 0.00000028 Ry iteration # 8 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.15E-10, avg # of iterations = 3.0 total cpu time spent up to now is 7594.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 18151 PWs) bands (ev): -12.0206 -6.9624 -6.9624 -6.9392 -5.8245 -5.8097 -5.8097 -1.1254 -0.8264 -0.3773 0.2852 0.2852 0.3496 0.3673 0.3741 0.3741 0.5622 0.5622 0.5705 0.6290 0.6351 0.6351 0.6541 0.6541 0.6781 0.6980 0.8528 0.8747 0.8747 0.9446 0.9490 0.9490 0.9919 1.0550 1.4363 1.4363 1.4969 1.6388 1.6388 1.7852 1.7852 1.9003 1.9003 1.9218 1.9218 1.9449 1.9449 2.0371 2.0371 2.1268 2.3231 2.6656 2.6656 2.6986 2.6986 2.9258 2.9258 2.9645 3.1840 4.1279 4.1279 4.7607 4.7607 4.7694 5.3849 7.0877 8.6210 8.6228 8.6228 9.1639 9.6935 9.6935 9.8104 9.9145 10.0088 10.0088 10.6303 10.6303 10.6489 the Fermi energy is 7.0972 ev ! total energy = -753.29851400 Ry Harris-Foulkes estimate = -753.29851401 Ry estimated scf accuracy < 0.00000001 Ry The total energy is the sum of the following terms: one-electron contribution = -301.76925228 Ry hartree contribution = 240.07800241 Ry xc contribution = -131.81692461 Ry ewald contribution = -559.78869860 Ry smearing contrib. (-TS) = -0.00164091 Ry convergence has been achieved in 8 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00115409 -0.00199894 -0.00045054 atom 2 type 1 force = 0.00115409 0.00199894 -0.00045054 atom 3 type 1 force = -0.00230817 0.00000000 -0.00045054 atom 4 type 1 force = 0.00497277 0.00861309 0.00095192 atom 5 type 1 force = 0.00497277 -0.00861309 0.00095192 atom 6 type 1 force = -0.00994554 0.00000000 0.00095192 atom 7 type 1 force = 0.00000000 0.00000000 0.00386712 atom 8 type 1 force = 0.00000000 0.00000000 0.00386712 atom 9 type 1 force = 0.00000000 0.00000000 -0.00254174 atom 10 type 2 force = 0.00000000 0.00000000 -0.00129359 atom 11 type 2 force = 0.00074176 -0.00278415 -0.00068491 atom 12 type 2 force = 0.00000000 0.00000000 -0.00129359 atom 13 type 2 force = 0.00074176 0.00278415 -0.00068491 atom 14 type 2 force = 0.00204026 0.00203446 -0.00068491 atom 15 type 2 force = -0.00278202 0.00074969 -0.00068491 atom 16 type 2 force = -0.00278202 -0.00074969 -0.00068491 atom 17 type 2 force = 0.00204026 -0.00203446 -0.00068491 Total force = 0.020209 Total SCF correction = 0.000444 number of scf cycles = 44 number of bfgs steps = 43 energy old = -753.2972011156 Ry energy new = -753.2985140041 Ry CASE: energy _new < energy _old new trust radius = 0.0586100770 bohr new conv_thr = 0.0000000995 Ry ATOMIC_POSITIONS (crystal) Ag 0.666666667 -0.003928427 -0.055312281 Ag -0.003928427 0.337261760 -0.055312281 Ag 0.337261760 0.666666667 -0.055312281 Ag 0.330419557 0.002913776 0.186438031 Ag 0.666666667 0.330419557 0.186438031 Ag 0.002913776 0.666666667 0.186438031 Ag -0.000000000 0.000000000 0.463007107 Ag 0.333333333 0.333333333 0.463007107 Ag 0.666666667 0.666666667 0.356135497 C 0.000000000 -0.000000000 0.700652778 C 0.500021745 -0.000365025 0.702148592 C 0.333333333 0.333333333 0.700652778 C 0.832990053 0.333698358 0.702148592 C -0.000365025 0.500343280 0.702148592 C 0.500343280 0.500021745 0.702148592 C 0.333698358 0.833311588 0.702148592 C 0.833311588 0.832990053 0.702148592 Writing output data file pwscf.save NEW-OLD atomic charge density approx. for the potential total cpu time spent up to now is 7601.5 secs per-process dynamical memory: 132.7 Mb Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 5.0 total cpu time spent up to now is 7631.2 secs total energy = -753.29936600 Ry Harris-Foulkes estimate = -753.29988450 Ry estimated scf accuracy < 0.00081171 Ry iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.20E-07, avg # of iterations = 5.0 total cpu time spent up to now is 7649.5 secs total energy = -753.29909768 Ry Harris-Foulkes estimate = -753.30007560 Ry estimated scf accuracy < 0.00255496 Ry iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.20E-07, avg # of iterations = 4.0 total cpu time spent up to now is 7666.5 secs total energy = -753.29955564 Ry Harris-Foulkes estimate = -753.29975676 Ry estimated scf accuracy < 0.00062541 Ry iteration # 4 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.77E-07, avg # of iterations = 3.0 total cpu time spent up to now is 7679.3 secs total energy = -753.29963832 Ry Harris-Foulkes estimate = -753.29968916 Ry estimated scf accuracy < 0.00013639 Ry iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-07, avg # of iterations = 3.0 total cpu time spent up to now is 7692.4 secs total energy = -753.29966146 Ry Harris-Foulkes estimate = -753.29967018 Ry estimated scf accuracy < 0.00002208 Ry iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.69E-08, avg # of iterations = 3.0 total cpu time spent up to now is 7705.9 secs total energy = -753.29966562 Ry Harris-Foulkes estimate = -753.29966682 Ry estimated scf accuracy < 0.00000291 Ry iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.22E-09, avg # of iterations = 3.0 total cpu time spent up to now is 7719.8 secs total energy = -753.29966620 Ry Harris-Foulkes estimate = -753.29966625 Ry estimated scf accuracy < 0.00000012 Ry iteration # 8 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.91E-11, avg # of iterations = 3.0 total cpu time spent up to now is 7734.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 18151 PWs) bands (ev): -12.0343 -6.9773 -6.9773 -6.9500 -5.8391 -5.8221 -5.8221 -1.1142 -0.8234 -0.3919 0.2974 0.2974 0.3364 0.3858 0.3858 0.3892 0.5673 0.5673 0.6006 0.6371 0.6415 0.6415 0.6614 0.6614 0.6658 0.7002 0.8371 0.8631 0.8631 0.9304 0.9559 0.9559 1.0160 1.0625 1.4237 1.4237 1.5227 1.6421 1.6421 1.7926 1.7926 1.9161 1.9161 1.9291 1.9291 1.9669 1.9669 2.0512 2.0512 2.1263 2.3222 2.6583 2.6583 2.6972 2.6972 2.9330 2.9330 2.9747 3.1894 4.1143 4.1143 4.7453 4.7453 4.7575 5.3846 7.0777 8.6035 8.6057 8.6057 9.1409 9.7405 9.7405 9.8318 9.9353 9.9962 9.9962 10.5996 10.6326 10.6326 the Fermi energy is 7.0871 ev ! total energy = -753.29966623 Ry Harris-Foulkes estimate = -753.29966623 Ry estimated scf accuracy < 6.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -301.79015186 Ry hartree contribution = 240.09587929 Ry xc contribution = -131.81729291 Ry ewald contribution = -559.78645984 Ry smearing contrib. (-TS) = -0.00164091 Ry convergence has been achieved in 8 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00198325 -0.00343509 0.00008213 atom 2 type 1 force = 0.00198325 0.00343509 0.00008213 atom 3 type 1 force = -0.00396650 0.00000000 0.00008213 atom 4 type 1 force = 0.00221666 0.00383936 0.00004377 atom 5 type 1 force = 0.00221666 -0.00383936 0.00004377 atom 6 type 1 force = -0.00443332 0.00000000 0.00004377 atom 7 type 1 force = -0.00000000 0.00000000 0.00427463 atom 8 type 1 force = 0.00000000 0.00000000 0.00427463 atom 9 type 1 force = 0.00000000 -0.00000000 -0.00207728 atom 10 type 2 force = 0.00000000 0.00000000 0.00282533 atom 11 type 2 force = 0.00216890 -0.00310200 -0.00208339 atom 12 type 2 force = 0.00000000 0.00000000 0.00282533 atom 13 type 2 force = 0.00216890 0.00310200 -0.00208339 atom 14 type 2 force = 0.00160197 0.00342932 -0.00208339 atom 15 type 2 force = -0.00377086 -0.00032732 -0.00208339 atom 16 type 2 force = -0.00377086 0.00032732 -0.00208339 atom 17 type 2 force = 0.00160197 -0.00342932 -0.00208339 Total force = 0.016584 Total SCF correction = 0.000295 number of scf cycles = 45 number of bfgs steps = 44 energy old = -753.2985140041 Ry energy new = -753.2996662299 Ry CASE: energy _new < energy _old new trust radius = 0.0270608108 bohr new conv_thr = 0.0000000443 Ry ATOMIC_POSITIONS (crystal) Ag 0.666666667 -0.003379096 -0.055881851 Ag -0.003379096 0.336712429 -0.055881851 Ag 0.336712429 0.666666667 -0.055881851 Ag 0.333105991 0.000227343 0.186750655 Ag 0.666666667 0.333105991 0.186750655 Ag 0.000227343 0.666666667 0.186750655 Ag -0.000000000 0.000000000 0.463424190 Ag 0.333333333 0.333333333 0.463424190 Ag 0.666666667 0.666666667 0.355441303 C 0.000000000 -0.000000000 0.700592065 C 0.499984436 -0.000225874 0.702273975 C 0.333333333 0.333333333 0.700592065 C 0.833091895 0.333559207 0.702273975 C -0.000225874 0.500241438 0.702273975 C 0.500241438 0.499984436 0.702273975 C 0.333559207 0.833348897 0.702273975 C 0.833348897 0.833091895 0.702273975 Writing output data file pwscf.save NEW-OLD atomic charge density approx. for the potential total cpu time spent up to now is 7741.7 secs per-process dynamical memory: 132.7 Mb Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 4.0 total cpu time spent up to now is 7767.6 secs total energy = -753.29998540 Ry Harris-Foulkes estimate = -753.30007616 Ry estimated scf accuracy < 0.00013192 Ry iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-07, avg # of iterations = 4.0 total cpu time spent up to now is 7784.7 secs total energy = -753.29994378 Ry Harris-Foulkes estimate = -753.30013292 Ry estimated scf accuracy < 0.00052229 Ry iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-07, avg # of iterations = 3.0 total cpu time spent up to now is 7800.4 secs total energy = -753.30003032 Ry Harris-Foulkes estimate = -753.30005584 Ry estimated scf accuracy < 0.00007175 Ry iteration # 4 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.48E-08, avg # of iterations = 2.0 total cpu time spent up to now is 7813.0 secs total energy = -753.30004038 Ry Harris-Foulkes estimate = -753.30004846 Ry estimated scf accuracy < 0.00002242 Ry iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.71E-08, avg # of iterations = 3.0 total cpu time spent up to now is 7825.9 secs total energy = -753.30004406 Ry Harris-Foulkes estimate = -753.30004583 Ry estimated scf accuracy < 0.00000466 Ry iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.56E-09, avg # of iterations = 3.0 total cpu time spent up to now is 7839.2 secs total energy = -753.30004487 Ry Harris-Foulkes estimate = -753.30004505 Ry estimated scf accuracy < 0.00000040 Ry iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.08E-10, avg # of iterations = 3.0 total cpu time spent up to now is 7853.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 18151 PWs) bands (ev): -12.0437 -6.9828 -6.9828 -6.9671 -5.8439 -5.8336 -5.8336 -1.1116 -0.8212 -0.4014 0.3010 0.3010 0.3259 0.3901 0.3901 0.4032 0.5711 0.5711 0.5808 0.6431 0.6431 0.6587 0.6642 0.6648 0.6648 0.7119 0.8339 0.8509 0.8509 0.9386 0.9598 0.9598 1.0135 1.0670 1.4190 1.4190 1.5373 1.6447 1.6447 1.7956 1.7956 1.9274 1.9274 1.9321 1.9321 1.9813 1.9813 2.0607 2.0607 2.1274 2.3250 2.6571 2.6571 2.6987 2.6987 2.9393 2.9393 2.9817 3.1936 4.1048 4.1048 4.7382 4.7382 4.7428 5.3846 7.0728 8.5921 8.5921 8.5989 9.1292 9.7606 9.7606 9.7984 9.9857 9.9947 9.9947 10.6020 10.6284 10.6284 the Fermi energy is 7.0822 ev ! total energy = -753.30004496 Ry Harris-Foulkes estimate = -753.30004497 Ry estimated scf accuracy < 0.00000002 Ry The total energy is the sum of the following terms: one-electron contribution = -301.67792740 Ry hartree contribution = 240.04290920 Ry xc contribution = -131.81787926 Ry ewald contribution = -559.84550659 Ry smearing contrib. (-TS) = -0.00164091 Ry convergence has been achieved in 7 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00168592 -0.00292010 0.00013481 atom 2 type 1 force = 0.00168592 0.00292010 0.00013481 atom 3 type 1 force = -0.00337184 0.00000000 0.00013481 atom 4 type 1 force = 0.00083060 0.00143864 -0.00040648 atom 5 type 1 force = 0.00083060 -0.00143864 -0.00040648 atom 6 type 1 force = -0.00166119 0.00000000 -0.00040648 atom 7 type 1 force = 0.00000000 -0.00000000 0.00427299 atom 8 type 1 force = 0.00000000 0.00000000 0.00427299 atom 9 type 1 force = 0.00000000 0.00000000 -0.00141017 atom 10 type 2 force = 0.00000000 0.00000000 0.00374703 atom 11 type 2 force = 0.00186480 -0.00156894 -0.00230248 atom 12 type 2 force = 0.00000000 0.00000000 0.00374703 atom 13 type 2 force = 0.00186480 0.00156894 -0.00230248 atom 14 type 2 force = 0.00042634 0.00239943 -0.00230248 atom 15 type 2 force = -0.00229114 -0.00083049 -0.00230248 atom 16 type 2 force = -0.00229114 0.00083049 -0.00230248 atom 17 type 2 force = 0.00042634 -0.00239943 -0.00230248 Total force = 0.013303 Total SCF correction = 0.000688 number of scf cycles = 46 number of bfgs steps = 45 energy old = -753.2996662299 Ry energy new = -753.3000449569 Ry CASE: energy _new < energy _old new trust radius = 0.0250662684 bohr new conv_thr = 0.0000000379 Ry ATOMIC_POSITIONS (crystal) Ag 0.666666667 -0.001543874 -0.056488191 Ag -0.001543874 0.334877207 -0.056488191 Ag 0.334877207 0.666666667 -0.056488191 Ag 0.335287996 -0.001954663 0.187164321 Ag 0.666666667 0.335287996 0.187164321 Ag -0.001954663 0.666666667 0.187164321 Ag -0.000000000 0.000000000 0.464182891 Ag 0.333333333 0.333333333 0.464182891 Ag 0.666666667 0.666666667 0.354813227 C 0.000000000 -0.000000000 0.700705969 C 0.499976993 0.000019385 0.702184123 C 0.333333333 0.333333333 0.700705969 C 0.833329712 0.333313948 0.702184123 C 0.000019385 0.500003621 0.702184123 C 0.500003621 0.499976993 0.702184123 C 0.333313948 0.833356340 0.702184123 C 0.833356340 0.833329712 0.702184123 Writing output data file pwscf.save NEW-OLD atomic charge density approx. for the potential total cpu time spent up to now is 7861.0 secs per-process dynamical memory: 132.7 Mb Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 5.0 total cpu time spent up to now is 7888.3 secs total energy = -753.30036810 Ry Harris-Foulkes estimate = -753.30051210 Ry estimated scf accuracy < 0.00020124 Ry iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.54E-07, avg # of iterations = 4.0 total cpu time spent up to now is 7905.9 secs total energy = -753.30031693 Ry Harris-Foulkes estimate = -753.30060081 Ry estimated scf accuracy < 0.00076965 Ry iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.54E-07, avg # of iterations = 3.0 total cpu time spent up to now is 7921.4 secs total energy = -753.30044611 Ry Harris-Foulkes estimate = -753.30047481 Ry estimated scf accuracy < 0.00007363 Ry iteration # 4 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.62E-08, avg # of iterations = 2.0 total cpu time spent up to now is 7934.8 secs total energy = -753.30045637 Ry Harris-Foulkes estimate = -753.30046758 Ry estimated scf accuracy < 0.00003175 Ry iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.42E-08, avg # of iterations = 2.0 total cpu time spent up to now is 7947.7 secs total energy = -753.30046139 Ry Harris-Foulkes estimate = -753.30046444 Ry estimated scf accuracy < 0.00000896 Ry iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.84E-09, avg # of iterations = 2.0 total cpu time spent up to now is 7960.6 secs total energy = -753.30046277 Ry Harris-Foulkes estimate = -753.30046301 Ry estimated scf accuracy < 0.00000051 Ry iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.92E-10, avg # of iterations = 3.0 total cpu time spent up to now is 7975.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 18151 PWs) bands (ev): -12.0605 -6.9986 -6.9922 -6.9922 -5.8549 -5.8549 -5.8523 -1.1072 -0.8180 -0.4176 0.3063 0.3063 0.3181 0.3973 0.3973 0.4202 0.5657 0.5767 0.5767 0.6472 0.6472 0.6665 0.6694 0.6694 0.6738 0.7295 0.8279 0.8279 0.8290 0.9625 0.9651 0.9651 0.9983 1.0763 1.4185 1.4185 1.5560 1.6511 1.6511 1.7993 1.7993 1.9360 1.9360 1.9440 1.9440 2.0010 2.0010 2.0736 2.0736 2.1303 2.3333 2.6588 2.6588 2.7027 2.7027 2.9489 2.9489 2.9910 3.1998 4.0880 4.0880 4.7162 4.7264 4.7264 5.3860 7.0672 8.5698 8.5698 8.5926 9.1144 9.7783 9.7798 9.7798 10.0021 10.0021 10.0225 10.6205 10.6205 10.6334 the Fermi energy is 7.0767 ev ! total energy = -753.30046289 Ry Harris-Foulkes estimate = -753.30046291 Ry estimated scf accuracy < 0.00000002 Ry The total energy is the sum of the following terms: one-electron contribution = -301.20198490 Ry hartree contribution = 239.80927833 Ry xc contribution = -131.81890751 Ry ewald contribution = -560.08720789 Ry smearing contrib. (-TS) = -0.00164091 Ry convergence has been achieved in 7 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00073641 -0.00127550 0.00012844 atom 2 type 1 force = 0.00073641 0.00127550 0.00012844 atom 3 type 1 force = -0.00147282 0.00000000 0.00012844 atom 4 type 1 force = -0.00036783 -0.00063710 -0.00095589 atom 5 type 1 force = -0.00036783 0.00063710 -0.00095589 atom 6 type 1 force = 0.00073565 -0.00000000 -0.00095589 atom 7 type 1 force = -0.00000000 0.00000000 0.00464196 atom 8 type 1 force = 0.00000000 0.00000000 0.00464196 atom 9 type 1 force = 0.00000000 0.00000000 -0.00061123 atom 10 type 2 force = 0.00000000 0.00000000 0.00258361 atom 11 type 2 force = 0.00076175 0.00117906 -0.00189293 atom 12 type 2 force = 0.00000000 0.00000000 0.00258361 atom 13 type 2 force = 0.00076175 -0.00117906 -0.00189293 atom 14 type 2 force = -0.00140197 0.00007016 -0.00189293 atom 15 type 2 force = 0.00064023 -0.00124922 -0.00189293 atom 16 type 2 force = 0.00064023 0.00124922 -0.00189293 atom 17 type 2 force = -0.00140197 -0.00007016 -0.00189293 Total force = 0.010053 Total SCF correction = 0.000703 number of scf cycles = 47 number of bfgs steps = 46 energy old = -753.3000449569 Ry energy new = -753.3004628932 Ry CASE: energy _new < energy _old new trust radius = 0.0285370508 bohr new conv_thr = 0.0000000418 Ry ATOMIC_POSITIONS (crystal) Ag 0.666666667 0.000588511 -0.056963988 Ag 0.000588511 0.332744823 -0.056963988 Ag 0.332744823 0.666666667 -0.056963988 Ag 0.336091863 -0.002758529 0.187609586 Ag 0.666666667 0.336091863 0.187609586 Ag -0.002758529 0.666666667 0.187609586 Ag -0.000000000 0.000000000 0.465139530 Ag 0.333333333 0.333333333 0.465139530 Ag 0.666666667 0.666666667 0.354466676 C 0.000000000 -0.000000000 0.700954442 C 0.500012692 0.000182897 0.701855443 C 0.333333333 0.333333333 0.700954442 C 0.833528922 0.333150436 0.701855443 C 0.000182897 0.499804411 0.701855443 C 0.499804411 0.500012692 0.701855443 C 0.333150436 0.833320642 0.701855443 C 0.833320642 0.833528922 0.701855443 Writing output data file pwscf.save NEW-OLD atomic charge density approx. for the potential total cpu time spent up to now is 7982.7 secs per-process dynamical memory: 132.7 Mb Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 4.0 total cpu time spent up to now is 8009.8 secs total energy = -753.30065619 Ry Harris-Foulkes estimate = -753.30084472 Ry estimated scf accuracy < 0.00028486 Ry iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.17E-07, avg # of iterations = 5.0 total cpu time spent up to now is 8027.6 secs total energy = -753.30060060 Ry Harris-Foulkes estimate = -753.30090840 Ry estimated scf accuracy < 0.00076115 Ry iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.17E-07, avg # of iterations = 4.0 total cpu time spent up to now is 8042.9 secs total energy = -753.30074732 Ry Harris-Foulkes estimate = -753.30078418 Ry estimated scf accuracy < 0.00009511 Ry iteration # 4 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.26E-08, avg # of iterations = 3.0 total cpu time spent up to now is 8056.5 secs total energy = -753.30076079 Ry Harris-Foulkes estimate = -753.30077340 Ry estimated scf accuracy < 0.00003269 Ry iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.50E-08, avg # of iterations = 2.0 total cpu time spent up to now is 8069.3 secs total energy = -753.30076559 Ry Harris-Foulkes estimate = -753.30077028 Ry estimated scf accuracy < 0.00001481 Ry iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-08, avg # of iterations = 2.0 total cpu time spent up to now is 8082.2 secs total energy = -753.30076791 Ry Harris-Foulkes estimate = -753.30076831 Ry estimated scf accuracy < 0.00000102 Ry iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.80E-10, avg # of iterations = 3.0 total cpu time spent up to now is 8096.2 secs total energy = -753.30076812 Ry Harris-Foulkes estimate = -753.30076815 Ry estimated scf accuracy < 0.00000006 Ry iteration # 8 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.93E-11, avg # of iterations = 3.0 total cpu time spent up to now is 8110.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 18151 PWs) bands (ev): -12.0803 -7.0293 -7.0067 -7.0067 -5.8780 -5.8780 -5.8663 -1.1003 -0.8157 -0.4362 0.3137 0.3137 0.3186 0.4060 0.4060 0.4331 0.5656 0.5811 0.5811 0.6539 0.6539 0.6655 0.6738 0.6738 0.6857 0.7423 0.8031 0.8031 0.8178 0.9698 0.9698 0.9798 0.9895 1.0890 1.4228 1.4228 1.5740 1.6595 1.6595 1.8033 1.8033 1.9401 1.9401 1.9617 1.9617 2.0209 2.0209 2.0868 2.0868 2.1340 2.3456 2.6633 2.6633 2.7082 2.7082 2.9593 2.9593 3.0003 3.2061 4.0683 4.0683 4.6892 4.7106 4.7106 5.3885 7.0619 8.5471 8.5471 8.5801 9.1004 9.7803 9.7924 9.7924 10.0171 10.0171 10.0340 10.6127 10.6127 10.6767 the Fermi energy is 7.0714 ev ! total energy = -753.30076814 Ry Harris-Foulkes estimate = -753.30076814 Ry estimated scf accuracy < 1.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -300.37199539 Ry hartree contribution = 239.39925781 Ry xc contribution = -131.81978678 Ry ewald contribution = -560.50660286 Ry smearing contrib. (-TS) = -0.00164091 Ry convergence has been achieved in 8 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = -0.00026977 0.00046725 0.00009758 atom 2 type 1 force = -0.00026977 -0.00046725 0.00009758 atom 3 type 1 force = 0.00053953 -0.00000000 0.00009758 atom 4 type 1 force = -0.00080634 -0.00139662 -0.00150993 atom 5 type 1 force = -0.00080634 0.00139662 -0.00150993 atom 6 type 1 force = 0.00161268 -0.00000000 -0.00150993 atom 7 type 1 force = -0.00000000 0.00000000 0.00482572 atom 8 type 1 force = 0.00000000 0.00000000 0.00482572 atom 9 type 1 force = 0.00000000 0.00000000 0.00019338 atom 10 type 2 force = 0.00000000 0.00000000 -0.00039623 atom 11 type 2 force = -0.00035663 0.00303162 -0.00080255 atom 12 type 2 force = 0.00000000 0.00000000 -0.00039623 atom 13 type 2 force = -0.00035663 -0.00303162 -0.00080255 atom 14 type 2 force = -0.00244714 -0.00182466 -0.00080255 atom 15 type 2 force = 0.00280377 -0.00120696 -0.00080255 atom 16 type 2 force = 0.00280377 0.00120696 -0.00080255 atom 17 type 2 force = -0.00244714 0.00182466 -0.00080255 Total force = 0.011056 Total SCF correction = 0.000134 number of scf cycles = 48 number of bfgs steps = 47 energy old = -753.3004628932 Ry energy new = -753.3007681359 Ry CASE: energy _new < energy _old new trust radius = 0.0225273952 bohr new conv_thr = 0.0000000305 Ry ATOMIC_POSITIONS (crystal) Ag 0.666666667 0.001897368 -0.057188265 Ag 0.001897368 0.331435965 -0.057188265 Ag 0.331435965 0.666666667 -0.057188265 Ag 0.336078553 -0.002745220 0.187464181 Ag 0.666666667 0.336078553 0.187464181 Ag -0.002745220 0.666666667 0.187464181 Ag -0.000000000 0.000000000 0.465894709 Ag 0.333333333 0.333333333 0.465894709 Ag 0.666666667 0.666666667 0.354514379 C 0.000000000 -0.000000000 0.701288184 C 0.500071717 0.000164701 0.701669360 C 0.333333333 0.333333333 0.701288184 C 0.833569751 0.333168632 0.701669360 C 0.000164701 0.499763582 0.701669360 C 0.499763582 0.500071717 0.701669360 C 0.333168632 0.833261616 0.701669360 C 0.833261616 0.833569751 0.701669360 Writing output data file pwscf.save NEW-OLD atomic charge density approx. for the potential total cpu time spent up to now is 8117.9 secs per-process dynamical memory: 132.7 Mb Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 4.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 9.40E-08, avg # of iterations = 1.0 total cpu time spent up to now is 8151.3 secs total energy = -753.30087920 Ry Harris-Foulkes estimate = -753.30095851 Ry estimated scf accuracy < 0.00012271 Ry iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.37E-08, avg # of iterations = 4.0 total cpu time spent up to now is 8169.3 secs total energy = -753.30083741 Ry Harris-Foulkes estimate = -753.30099729 Ry estimated scf accuracy < 0.00042626 Ry iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.37E-08, avg # of iterations = 4.0 total cpu time spent up to now is 8185.4 secs total energy = -753.30091530 Ry Harris-Foulkes estimate = -753.30093308 Ry estimated scf accuracy < 0.00004826 Ry iteration # 4 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.68E-08, avg # of iterations = 2.0 total cpu time spent up to now is 8198.3 secs total energy = -753.30091988 Ry Harris-Foulkes estimate = -753.30093160 Ry estimated scf accuracy < 0.00003862 Ry iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.95E-08, avg # of iterations = 2.0 total cpu time spent up to now is 8210.8 secs total energy = -753.30092557 Ry Harris-Foulkes estimate = -753.30092615 Ry estimated scf accuracy < 0.00000141 Ry iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-09, avg # of iterations = 3.0 total cpu time spent up to now is 8225.0 secs total energy = -753.30092590 Ry Harris-Foulkes estimate = -753.30092597 Ry estimated scf accuracy < 0.00000015 Ry iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.17E-10, avg # of iterations = 3.0 total cpu time spent up to now is 8239.8 secs total energy = -753.30092593 Ry Harris-Foulkes estimate = -753.30092595 Ry estimated scf accuracy < 0.00000003 Ry iteration # 8 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.53E-11, avg # of iterations = 2.0 total cpu time spent up to now is 8253.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 18151 PWs) bands (ev): -12.0938 -7.0425 -7.0204 -7.0204 -5.8914 -5.8914 -5.8803 -1.0945 -0.8191 -0.4492 0.3193 0.3193 0.3256 0.4116 0.4116 0.4383 0.5720 0.5787 0.5787 0.6597 0.6602 0.6602 0.6716 0.6716 0.6887 0.7456 0.7894 0.7894 0.8040 0.9640 0.9676 0.9676 1.0016 1.0995 1.4311 1.4311 1.5861 1.6652 1.6652 1.8014 1.8014 1.9381 1.9381 1.9792 1.9792 2.0377 2.0377 2.0991 2.0991 2.1381 2.3627 2.6757 2.6757 2.7185 2.7185 2.9714 2.9714 3.0101 3.2126 4.0549 4.0549 4.6760 4.6974 4.6974 5.3898 7.0583 8.5342 8.5342 8.5653 9.0939 9.7895 9.7989 9.7989 10.0241 10.0241 10.0291 10.6085 10.6085 10.7034 the Fermi energy is 7.0678 ev ! total energy = -753.30092594 Ry Harris-Foulkes estimate = -753.30092594 Ry estimated scf accuracy < 1.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -299.80534068 Ry hartree contribution = 239.12019549 Ry xc contribution = -131.81922557 Ry ewald contribution = -560.79491426 Ry smearing contrib. (-TS) = -0.00164091 Ry convergence has been achieved in 8 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = -0.00086921 0.00150551 0.00008563 atom 2 type 1 force = -0.00086921 -0.00150551 0.00008563 atom 3 type 1 force = 0.00173841 -0.00000000 0.00008563 atom 4 type 1 force = -0.00079259 -0.00137280 -0.00117648 atom 5 type 1 force = -0.00079259 0.00137280 -0.00117648 atom 6 type 1 force = 0.00158518 -0.00000000 -0.00117648 atom 7 type 1 force = 0.00000000 0.00000000 0.00431818 atom 8 type 1 force = 0.00000000 0.00000000 0.00431818 atom 9 type 1 force = 0.00000000 0.00000000 -0.00011633 atom 10 type 2 force = 0.00000000 0.00000000 -0.00307818 atom 11 type 2 force = -0.00083388 0.00287039 0.00015148 atom 12 type 2 force = 0.00000000 0.00000000 -0.00307818 atom 13 type 2 force = -0.00083388 -0.00287039 0.00015148 atom 14 type 2 force = -0.00206889 -0.00215735 0.00015148 atom 15 type 2 force = 0.00290277 -0.00071304 0.00015148 atom 16 type 2 force = 0.00290277 0.00071304 0.00015148 atom 17 type 2 force = -0.00206889 0.00215735 0.00015148 Total force = 0.011436 Total SCF correction = 0.000199 number of scf cycles = 49 number of bfgs steps = 48 energy old = -753.3007681359 Ry energy new = -753.3009259371 Ry CASE: energy _new < energy _old new trust radius = 0.0211103964 bohr new conv_thr = 0.0000000158 Ry ATOMIC_POSITIONS (crystal) Ag 0.666666667 0.002282858 -0.057416434 Ag 0.002282858 0.331050476 -0.057416434 Ag 0.331050476 0.666666667 -0.057416434 Ag 0.335467000 -0.002133666 0.187658562 Ag 0.666666667 0.335467000 0.187658562 Ag -0.002133666 0.666666667 0.187658562 Ag -0.000000000 0.000000000 0.466602387 Ag 0.333333333 0.333333333 0.466602387 Ag 0.666666667 0.666666667 0.354452509 C 0.000000000 -0.000000000 0.701348696 C 0.500132824 0.000001351 0.701440502 C 0.333333333 0.333333333 0.701348696 C 0.833467508 0.333331982 0.701440502 C 0.000001351 0.499865825 0.701440502 C 0.499865825 0.500132824 0.701440502 C 0.333331982 0.833200509 0.701440502 C 0.833200509 0.833467508 0.701440502 Writing output data file pwscf.save NEW-OLD atomic charge density approx. for the potential total cpu time spent up to now is 8261.4 secs per-process dynamical memory: 132.7 Mb Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 4.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 8.11E-08, avg # of iterations = 1.0 total cpu time spent up to now is 8294.8 secs total energy = -753.30101903 Ry Harris-Foulkes estimate = -753.30109038 Ry estimated scf accuracy < 0.00010691 Ry iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.16E-08, avg # of iterations = 3.0 total cpu time spent up to now is 8311.1 secs total energy = -753.30099765 Ry Harris-Foulkes estimate = -753.30111166 Ry estimated scf accuracy < 0.00027890 Ry iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.16E-08, avg # of iterations = 4.0 total cpu time spent up to now is 8326.2 secs total energy = -753.30105241 Ry Harris-Foulkes estimate = -753.30106739 Ry estimated scf accuracy < 0.00003964 Ry iteration # 4 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.03E-08, avg # of iterations = 3.0 total cpu time spent up to now is 8339.4 secs total energy = -753.30105788 Ry Harris-Foulkes estimate = -753.30106231 Ry estimated scf accuracy < 0.00001121 Ry iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.56E-09, avg # of iterations = 2.0 total cpu time spent up to now is 8352.6 secs total energy = -753.30105972 Ry Harris-Foulkes estimate = -753.30106145 Ry estimated scf accuracy < 0.00000576 Ry iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.40E-09, avg # of iterations = 2.0 total cpu time spent up to now is 8365.3 secs total energy = -753.30106053 Ry Harris-Foulkes estimate = -753.30106064 Ry estimated scf accuracy < 0.00000024 Ry iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.86E-10, avg # of iterations = 3.0 total cpu time spent up to now is 8380.4 secs total energy = -753.30106059 Ry Harris-Foulkes estimate = -753.30106061 Ry estimated scf accuracy < 0.00000005 Ry iteration # 8 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.70E-11, avg # of iterations = 2.0 total cpu time spent up to now is 8393.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 18151 PWs) bands (ev): -12.1044 -7.0441 -7.0355 -7.0355 -5.8993 -5.8993 -5.8963 -1.0889 -0.8199 -0.4596 0.3250 0.3250 0.3326 0.4164 0.4164 0.4404 0.5789 0.5789 0.5835 0.6589 0.6652 0.6652 0.6721 0.6721 0.6908 0.7441 0.7825 0.7825 0.7860 0.9601 0.9682 0.9682 1.0062 1.1090 1.4365 1.4365 1.5968 1.6701 1.6701 1.8019 1.8019 1.9386 1.9386 1.9918 1.9918 2.0505 2.0505 2.1080 2.1080 2.1402 2.3741 2.6814 2.6814 2.7236 2.7236 2.9789 2.9789 3.0165 3.2166 4.0443 4.0443 4.6714 4.6841 4.6841 5.3912 7.0535 8.5267 8.5267 8.5466 9.0868 9.8014 9.8014 9.8059 10.0243 10.0351 10.0351 10.6087 10.6087 10.7125 the Fermi energy is 7.0630 ev ! total energy = -753.30106060 Ry Harris-Foulkes estimate = -753.30106060 Ry estimated scf accuracy < 5.0E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -299.12787273 Ry hartree contribution = 238.78574117 Ry xc contribution = -131.81884988 Ry ewald contribution = -561.13843824 Ry smearing contrib. (-TS) = -0.00164091 Ry convergence has been achieved in 8 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = -0.00104923 0.00181732 0.00015914 atom 2 type 1 force = -0.00104923 -0.00181732 0.00015914 atom 3 type 1 force = 0.00209845 -0.00000000 0.00015914 atom 4 type 1 force = -0.00047501 -0.00082274 -0.00127194 atom 5 type 1 force = -0.00047501 0.00082274 -0.00127194 atom 6 type 1 force = 0.00095001 -0.00000000 -0.00127194 atom 7 type 1 force = -0.00000000 0.00000000 0.00385329 atom 8 type 1 force = 0.00000000 0.00000000 0.00385329 atom 9 type 1 force = 0.00000000 -0.00000000 0.00009212 atom 10 type 2 force = 0.00000000 0.00000000 -0.00453241 atom 11 type 2 force = -0.00065104 0.00111722 0.00076742 atom 12 type 2 force = 0.00000000 0.00000000 -0.00453241 atom 13 type 2 force = -0.00065104 -0.00111722 0.00076742 atom 14 type 2 force = -0.00064202 -0.00112243 0.00076742 atom 15 type 2 force = 0.00129306 0.00000521 0.00076742 atom 16 type 2 force = 0.00129306 -0.00000521 0.00076742 atom 17 type 2 force = -0.00064202 0.00112243 0.00076742 Total force = 0.010257 Total SCF correction = 0.000065 number of scf cycles = 50 number of bfgs steps = 49 energy old = -753.3009259371 Ry energy new = -753.3010605970 Ry CASE: energy _new < energy _old new trust radius = 0.0232214360 bohr new conv_thr = 0.0000000135 Ry ATOMIC_POSITIONS (crystal) Ag 0.666666667 0.002198519 -0.057576983 Ag 0.002198519 0.331134814 -0.057576983 Ag 0.331134814 0.666666667 -0.057576983 Ag 0.334964279 -0.001630946 0.187483797 Ag 0.666666667 0.334964279 0.187483797 Ag -0.001630946 0.666666667 0.187483797 Ag -0.000000000 0.000000000 0.467380832 Ag 0.333333333 0.333333333 0.467380832 Ag 0.666666667 0.666666667 0.354503117 C 0.000000000 -0.000000000 0.701377995 C 0.500186981 -0.000202833 0.701330477 C 0.333333333 0.333333333 0.701377995 C 0.833317481 0.333536167 0.701330477 C -0.000202833 0.500015852 0.701330477 C 0.500015852 0.500186981 0.701330477 C 0.333536167 0.833146352 0.701330477 C 0.833146352 0.833317481 0.701330477 Writing output data file pwscf.save NEW-OLD atomic charge density approx. for the potential Writing output data file pwscf.save init_run : 8.66s CPU 8.94s WALL ( 1 calls) electrons : 7953.80s CPU 8008.63s WALL ( 50 calls) update_pot : 59.76s CPU 60.20s WALL ( 50 calls) forces : 268.35s CPU 271.28s WALL ( 50 calls) Called by init_run: wfcinit : 4.24s CPU 4.30s WALL ( 1 calls) potinit : 0.75s CPU 0.79s WALL ( 1 calls) Called by electrons: c_bands : 6061.24s CPU 6082.15s WALL ( 483 calls) sum_band : 1261.46s CPU 1278.59s WALL ( 483 calls) v_of_rho : 170.64s CPU 170.96s WALL ( 532 calls) newd : 488.04s CPU 505.52s WALL ( 532 calls) mix_rho : 30.96s CPU 31.46s WALL ( 483 calls) Called by c_bands: init_us_2 : 24.58s CPU 24.89s WALL ( 967 calls) cegterg : 5999.06s CPU 6019.88s WALL ( 483 calls) Called by sum_band: sum_band:bec : 0.22s CPU 0.21s WALL ( 483 calls) addusdens : 661.06s CPU 676.79s WALL ( 483 calls) Called by *egterg: h_psi : 2900.41s CPU 2902.85s WALL ( 2163 calls) s_psi : 738.56s CPU 738.59s WALL ( 2163 calls) g_psi : 14.79s CPU 14.82s WALL ( 1679 calls) cdiaghg : 73.40s CPU 73.44s WALL ( 2111 calls) Called by h_psi: h_psi:pot : 2884.14s CPU 2886.51s WALL ( 2163 calls) h_psi:calbec : 768.50s CPU 768.60s WALL ( 2163 calls) vloc_psi : 1374.15s CPU 1376.32s WALL ( 2163 calls) add_vuspsi : 741.46s CPU 741.58s WALL ( 2163 calls) General routines calbec : 1174.83s CPU 1175.31s WALL ( 2846 calls) fft : 72.80s CPU 73.02s WALL ( 7021 calls) fftw : 1217.75s CPU 1219.98s WALL ( 242507 calls) davcio : 0.05s CPU 0.67s WALL ( 51 calls) PWSCF : 2h18m CPU 2h20m WALL This run was terminated on: 14:57:30 20Apr2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=