coordinates at iteration 0 ATOMIC_POSITIONS (angstrom) H 0.180740000 2.017700000 13.170170000 O -0.200720000 1.106000000 12.846270000 H -1.547439879 1.632467590 10.028926390 H 0.000000000 -1.047888843 10.028918514 H 1.547439879 1.632467590 10.028926390 H 3.095000000 -1.047831477 10.028897607 F -1.547517433 0.761151390 9.578652072 O 0.000000000 -1.919221528 9.578637156 O 1.547517433 0.761151390 9.578652072 O 3.095000000 -1.919136263 9.578665947 Si -1.547500469 0.883507378 7.912663375 Si 0.000000000 -1.796849881 7.912661591 Si 1.547500469 0.883507378 7.912663375 Si 3.095000000 -1.796830922 7.912663063 C 1.547493018 -0.895584792 7.300879759 C 0.000000000 1.784771526 7.300887869 C -1.547493018 -0.895584792 7.300879759 C -3.095000000 1.784758317 7.300867301 Si 1.547498354 -0.888576483 5.397824990 Si 0.000000000 1.791775876 5.397829969 Si -1.547498354 -0.888576483 5.397824990 Si -3.095000000 1.791769286 5.397819797 C -1.547495639 0.898281224 4.759500809 C 0.000000000 -1.782071820 4.759498846 C 1.547495639 0.898281224 4.759500809 C 3.095000000 -1.782066781 4.759498676 Si -1.547499373 0.897851758 2.858416625 Si 0.000000000 -1.782496390 2.858415125 Si 1.547499373 0.897851758 2.858416625 Si 3.095000000 -1.782499466 2.858415020 C 1.547502710 -0.889212539 2.220903911 C 0.000000000 1.791131724 2.220899422 C -1.547502710 -0.889212539 2.220903911 C -3.095000000 1.791134577 2.220905665 Si 1.547501475 -0.890989759 0.319865793 Si 0.000000000 1.789357696 0.319863771 Si -1.547501475 -0.890989759 0.319865793 Si -3.095000000 1.789359429 0.319866860 C -1.547500391 0.895657677 -0.317833664 C 0.000000000 -1.784690258 -0.317832617 C 1.547500391 0.895657677 -0.317833664 C 3.095000000 -1.784693971 -0.317835861 Si -1.547501482 0.893769500 -2.219092154 Si 0.000000000 -1.786578236 -2.219090372 Si 1.547501482 0.893769500 -2.219092154 Si 3.095000000 -1.786581273 -2.219092389 C 1.547500654 -0.893383735 -2.856895718 C 0.000000000 1.786964119 -2.856897166 C -1.547500654 -0.893383735 -2.856895718 C -3.095000000 1.786969583 -2.856901884 Si 1.547500000 -0.893449542 -4.758474000 0 0 0 Si 0.000000000 1.786899083 -4.758474000 0 0 0 Si -1.547500000 -0.893449542 -4.758474000 0 0 0 Si -3.095000000 1.786899083 -4.758474000 0 0 0 C -1.547500000 0.893449542 -5.387526000 0 0 0 C 0.000000000 -1.786899083 -5.387526000 0 0 0 C 1.547500000 0.893449542 -5.387526000 0 0 0 C 3.095000000 -1.786899083 -5.387526000 0 0 0 Si -1.547500000 0.893449542 -7.294974000 0 0 0 Si 0.000000000 -1.786899083 -7.294974000 0 0 0 Si 1.547500000 0.893449542 -7.294974000 0 0 0 Si 3.095000000 -1.786899083 -7.294974000 0 0 0 C 1.547500000 -0.893449542 -7.924026000 0 0 0 C 0.000000000 1.786899083 -7.924026000 0 0 0 C -1.547500000 -0.893449542 -7.924026000 0 0 0 C -3.095000000 1.786899083 -7.924026000 0 0 0 O 1.547516425 -0.791736626 -9.402414591 0 0 0 O 0.000000000 1.888690968 -9.402412000 0 0 0 O -1.547516425 -0.791736626 -9.402414591 0 0 0 O -3.095000000 1.888666993 -9.402405868 0 0 0 H 1.547540357 -1.707577441 -9.760908882 0 0 0 H 0.000000000 0.972838260 -9.760971076 0 0 0 H -1.547540357 -1.707577441 -9.760908882 0 0 0 H -3.095000000 0.972810044 -9.760959216 0 0 0 Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Stick Mesh ---------- nst = 3793, nstw = 421, nsts = 1507 n.st n.stw n.sts n.g n.gw n.gs min 237 26 94 100215 3734 25340 max 238 27 95 100237 3771 25401 3793 421 1507 1603597 59937 405805 Title: alpha-SiC; (2x2) slab supercell + OH; NEB for HF on (0001) bravais-lattice index = 4 lattice parameter (alat) = 11.6974 a.u. unit-cell volume = 11868.1877 (a.u.)^3 number of atoms/cell = 74 number of atomic types = 5 number of electrons = 288.00 number of Kohn-Sham states= 144 kinetic-energy cutoff = 40.0000 Ry charge density cutoff = 400.0000 Ry convergence threshold = 1.0E-09 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PW PBE PBE ( 1 4 3 4 0) EXX-fraction = 0.00 celldm(1)= 11.697405 celldm(2)= 0.000000 celldm(3)= 8.562197 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 8.562197 ) 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 0.116792 ) PseudoPot. # 1 for Si read from file Si_pbe-n-van_UPF MD5 check sum: 8a97496598b7338af554a5de8957bfee Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated by new atomic code, or converted to UPF format Using radial grid of 899 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 8 coefficients, rinner = 0.900 0.900 0.900 0.900 0.900 PseudoPot. # 2 for C read from file C_pbe-van_ak_UPF MD5 check sum: 208ba58bdb8fe35738797ed1568e775a Pseudo is Ultrasoft, Zval = 4.0 Generated by new atomic code, or converted to UPF format Using radial grid of 721 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 8 coefficients, rinner = 0.800 0.800 0.800 PseudoPot. # 3 for O read from file O_pbe-van_ak_UPF MD5 check sum: 78c19812648e8988a0fe644b0f25305e Pseudo is Ultrasoft, Zval = 6.0 Generated by new atomic code, or converted to UPF format Using radial grid of 737 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 8 coefficients, rinner = 0.800 0.800 0.800 PseudoPot. # 4 for F read from file F_pbe-n-van_UPF MD5 check sum: 5af8ef079e3593d0ade90c3850d63ba5 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated by new atomic code, or converted to UPF format Using radial grid of 799 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 6 coefficients, rinner = 1.200 1.200 1.200 PseudoPot. # 5 for H read from file H_pbe-van_ak_UPF MD5 check sum: 077eb6d537518a38cb46c6de387227b7 Pseudo is Ultrasoft, Zval = 1.0 Generated by new atomic code, or converted to UPF format Using radial grid of 615 points, 1 beta functions with: l(1) = 0 Q(r) pseudized with 8 coefficients, rinner = 0.800 atomic species valence mass pseudopotential Si 4.00 28.08550 Si( 1.00) C 4.00 12.01070 C ( 1.00) O 6.00 15.99940 O ( 1.00) F 7.00 18.99840 F ( 1.00) H 1.00 1.00794 H ( 1.00) No symmetry found Cartesian axes site n. atom positions (alat units) 1 H tau( 1) = ( 0.0291987 0.3259612 2.1276527 ) 2 O tau( 2) = ( -0.0324265 0.1786753 2.0753263 ) 3 H tau( 3) = ( -0.2499903 0.2637266 1.6201820 ) 4 H tau( 4) = ( 0.0000000 -0.1692874 1.6201807 ) 5 H tau( 5) = ( 0.2499903 0.2637266 1.6201820 ) 6 H tau( 6) = ( 0.5000000 -0.1692781 1.6201773 ) 7 F tau( 7) = ( -0.2500028 0.1229647 1.5474398 ) 8 O tau( 8) = ( 0.0000000 -0.3100519 1.5474373 ) 9 O tau( 9) = ( 0.2500028 0.1229647 1.5474398 ) 10 O tau( 10) = ( 0.5000000 -0.3100382 1.5474420 ) 11 Si tau( 11) = ( -0.2500001 0.1427314 1.2782978 ) 12 Si tau( 12) = ( 0.0000000 -0.2902827 1.2782975 ) 13 Si tau( 13) = ( 0.2500001 0.1427314 1.2782978 ) 14 Si tau( 14) = ( 0.5000000 -0.2902796 1.2782977 ) 15 C tau( 15) = ( 0.2499989 -0.1446825 1.1794636 ) 16 C tau( 16) = ( 0.0000000 0.2883314 1.1794649 ) 17 C tau( 17) = ( -0.2499989 -0.1446825 1.1794636 ) 18 C tau( 18) = ( -0.5000000 0.2883293 1.1794616 ) 19 Si tau( 19) = ( 0.2499997 -0.1435503 0.8720234 ) 20 Si tau( 20) = ( 0.0000000 0.2894630 0.8720242 ) 21 Si tau( 21) = ( -0.2499997 -0.1435503 0.8720234 ) 22 Si tau( 22) = ( -0.5000000 0.2894619 0.8720226 ) 23 C tau( 23) = ( -0.2499993 0.1451181 0.7689016 ) 24 C tau( 24) = ( 0.0000000 -0.2878953 0.7689013 ) 25 C tau( 25) = ( 0.2499993 0.1451181 0.7689016 ) 26 C tau( 26) = ( 0.5000000 -0.2878945 0.7689012 ) 27 Si tau( 27) = ( -0.2499999 0.1450487 0.4617797 ) 28 Si tau( 28) = ( 0.0000000 -0.2879639 0.4617795 ) 29 Si tau( 29) = ( 0.2499999 0.1450487 0.4617797 ) 30 Si tau( 30) = ( 0.5000000 -0.2879644 0.4617795 ) 31 C tau( 31) = ( 0.2500004 -0.1436531 0.3587890 ) 32 C tau( 32) = ( 0.0000000 0.2893589 0.3587883 ) 33 C tau( 33) = ( -0.2500004 -0.1436531 0.3587890 ) 34 C tau( 34) = ( -0.5000000 0.2893594 0.3587893 ) 35 Si tau( 35) = ( 0.2500002 -0.1439402 0.0516746 ) 36 Si tau( 36) = ( 0.0000000 0.2890723 0.0516743 ) 37 Si tau( 37) = ( -0.2500002 -0.1439402 0.0516746 ) 38 Si tau( 38) = ( -0.5000000 0.2890726 0.0516748 ) 39 C tau( 39) = ( -0.2500001 0.1446943 -0.0513463 ) 40 C tau( 40) = ( 0.0000000 -0.2883183 -0.0513461 ) 41 C tau( 41) = ( 0.2500001 0.1446943 -0.0513463 ) 42 C tau( 42) = ( 0.5000000 -0.2883189 -0.0513467 ) 43 Si tau( 43) = ( -0.2500002 0.1443893 -0.3584963 ) 44 Si tau( 44) = ( 0.0000000 -0.2886233 -0.3584960 ) 45 Si tau( 45) = ( 0.2500002 0.1443893 -0.3584963 ) 46 Si tau( 46) = ( 0.5000000 -0.2886238 -0.3584963 ) 47 C tau( 47) = ( 0.2500001 -0.1443269 -0.4615340 ) 48 C tau( 48) = ( 0.0000000 0.2886856 -0.4615343 ) 49 C tau( 49) = ( -0.2500001 -0.1443269 -0.4615340 ) 50 C tau( 50) = ( -0.5000000 0.2886865 -0.4615350 ) 51 Si tau( 51) = ( 0.2500000 -0.1443376 -0.7687357 ) 52 Si tau( 52) = ( 0.0000000 0.2886751 -0.7687357 ) 53 Si tau( 53) = ( -0.2500000 -0.1443376 -0.7687357 ) 54 Si tau( 54) = ( -0.5000000 0.2886751 -0.7687357 ) 55 C tau( 55) = ( -0.2500000 0.1443376 -0.8703596 ) 56 C tau( 56) = ( 0.0000000 -0.2886751 -0.8703596 ) 57 C tau( 57) = ( 0.2500000 0.1443376 -0.8703596 ) 58 C tau( 58) = ( 0.5000000 -0.2886751 -0.8703596 ) 59 Si tau( 59) = ( -0.2500000 0.1443376 -1.1785095 ) 60 Si tau( 60) = ( 0.0000000 -0.2886751 -1.1785095 ) 61 Si tau( 61) = ( 0.2500000 0.1443376 -1.1785095 ) 62 Si tau( 62) = ( 0.5000000 -0.2886751 -1.1785095 ) 63 C tau( 63) = ( 0.2500000 -0.1443376 -1.2801334 ) 64 C tau( 64) = ( 0.0000000 0.2886751 -1.2801334 ) 65 C tau( 65) = ( -0.2500000 -0.1443376 -1.2801334 ) 66 C tau( 66) = ( -0.5000000 0.2886751 -1.2801334 ) 67 O tau( 67) = ( 0.2500027 -0.1279058 -1.5189684 ) 68 O tau( 68) = ( 0.0000000 0.3051197 -1.5189680 ) 69 O tau( 69) = ( -0.2500027 -0.1279058 -1.5189684 ) 70 O tau( 70) = ( -0.5000000 0.3051158 -1.5189670 ) 71 H tau( 71) = ( 0.2500065 -0.2758607 -1.5768835 ) 72 H tau( 72) = ( 0.0000000 0.1571629 -1.5768936 ) 73 H tau( 73) = ( -0.2500065 -0.2758607 -1.5768835 ) 74 H tau( 74) = ( -0.5000000 0.1571583 -1.5768916 ) number of k points= 20 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0555556 k( 2) = ( 0.0000000 0.1924501 0.0000000), wk = 0.1111111 k( 3) = ( 0.0000000 0.3849002 0.0000000), wk = 0.1111111 k( 4) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0555556 k( 5) = ( 0.1666667 0.2886751 0.0000000), wk = 0.1111111 k( 6) = ( 0.1666667 0.4811252 0.0000000), wk = 0.1111111 k( 7) = ( 0.3333333 0.5773503 0.0000000), wk = 0.1111111 k( 8) = ( -0.1666667 0.0962250 0.0000000), wk = 0.1111111 k( 9) = ( 0.1666667 0.0962250 0.0000000), wk = 0.1111111 k( 10) = ( -0.3333333 0.1924501 0.0000000), wk = 0.1111111 k( 11) = ( 0.3333333 0.1924501 0.0000000), wk = 0.1111111 k( 12) = ( 0.5000000 -0.2886751 0.0000000), wk = 0.0555556 k( 13) = ( -0.5000000 -0.2886751 0.0000000), wk = 0.0555556 k( 14) = ( -0.1666667 0.2886751 0.0000000), wk = 0.1111111 k( 15) = ( 0.3333333 0.0000000 0.0000000), wk = 0.1111111 k( 16) = ( -0.1666667 0.4811252 0.0000000), wk = 0.1111111 k( 17) = ( -0.3333333 0.3849002 0.0000000), wk = 0.1111111 k( 18) = ( 0.5000000 0.0962250 0.0000000), wk = 0.1111111 k( 19) = ( -0.3333333 -0.3849002 0.0000000), wk = 0.1111111 k( 20) = ( 0.5000000 -0.0962250 0.0000000), wk = 0.1111111 G cutoff = 1386.3704 (1603597 G-vectors) FFT grid: ( 75, 75,640) G cutoff = 554.5482 ( 405805 G-vectors) smooth grid: ( 48, 48,405) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 7.14 Mb ( 3248, 144) NL pseudopotentials 40.29 Mb ( 3248, 813) Each V/rho on FFT grid 3.43 Mb ( 225000) Each G-vector array 0.76 Mb ( 100221) G-vector shells 0.30 Mb ( 39128) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 28.55 Mb ( 3248, 576) Each subspace H/S matrix 5.06 Mb ( 576, 576) Each matrix 1.79 Mb ( 813, 144) Arrays for rho mixing 27.47 Mb ( 225000, 8) Initial potential from superposition of free atoms Check: negative starting charge= -0.008075 starting charge 287.97998, renormalised to 288.00000 negative rho (up, down): 0.808E-02 0.000E+00 Starting wfc are 269 atomic wfcs total cpu time spent up to now is 105.26 secs per-process dynamical memory: 227.8 Mb Self-consistent Calculation iteration # 1 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 negative rho (up, down): 0.153E-01 0.000E+00 total cpu time spent up to now is 320.03 secs total energy = -898.99204950 Ry Harris-Foulkes estimate = -908.46607609 Ry estimated scf accuracy < 14.24342122 Ry iteration # 2 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.95E-03, avg # of iterations = 7.7 negative rho (up, down): 0.146E-01 0.000E+00 total cpu time spent up to now is 587.16 secs total energy = -891.03828822 Ry Harris-Foulkes estimate = -910.33145994 Ry estimated scf accuracy < 56.43744248 Ry iteration # 3 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 4.95E-03, avg # of iterations = 19.9 negative rho (up, down): 0.237E-02 0.000E+00 total cpu time spent up to now is 1344.03 secs total energy = -754.92646358 Ry Harris-Foulkes estimate = -973.91839856 Ry estimated scf accuracy < 15009.73041572 Ry iteration # 4 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.95E-03, avg # of iterations = 11.9 negative rho (up, down): 0.318E-02 0.000E+00 total cpu time spent up to now is 1798.87 secs total energy = -872.65440148 Ry Harris-Foulkes estimate = -918.72461947 Ry estimated scf accuracy < 1979.24424646 Ry iteration # 5 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.95E-03, avg # of iterations = 11.1 negative rho (up, down): 0.387E-02 0.000E+00 total cpu time spent up to now is 2114.07 secs total energy = -894.14301115 Ry Harris-Foulkes estimate = -909.25416189 Ry estimated scf accuracy < 339.71373026 Ry iteration # 6 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.95E-03, avg # of iterations = 6.8 negative rho (up, down): 0.240E-02 0.000E+00 total cpu time spent up to now is 2394.79 secs total energy = -898.76847609 Ry Harris-Foulkes estimate = -907.61757845 Ry estimated scf accuracy < 97.71191069 Ry iteration # 7 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.95E-03, avg # of iterations = 5.2 negative rho (up, down): 0.272E-02 0.000E+00 total cpu time spent up to now is 2589.00 secs total energy = -904.23580198 Ry Harris-Foulkes estimate = -904.75965725 Ry estimated scf accuracy < 2.12449602 Ry iteration # 8 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.38E-04, avg # of iterations = 2.2 negative rho (up, down): 0.318E-02 0.000E+00 total cpu time spent up to now is 2792.99 secs total energy = -904.21131316 Ry Harris-Foulkes estimate = -904.37921325 Ry estimated scf accuracy < 0.82119115 Ry iteration # 9 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.85E-04, avg # of iterations = 4.0 negative rho (up, down): 0.472E-02 0.000E+00 total cpu time spent up to now is 2945.71 secs total energy = -904.14508364 Ry Harris-Foulkes estimate = -904.25066534 Ry estimated scf accuracy < 0.41834146 Ry iteration # 10 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.45E-04, avg # of iterations = 17.8 negative rho (up, down): 0.389E-02 0.000E+00 total cpu time spent up to now is 3245.17 secs total energy = -903.99339254 Ry Harris-Foulkes estimate = -904.34829773 Ry estimated scf accuracy < 13.21739207 Ry iteration # 11 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.45E-04, avg # of iterations = 10.5 negative rho (up, down): 0.381E-02 0.000E+00 total cpu time spent up to now is 3424.51 secs total energy = -904.11042874 Ry Harris-Foulkes estimate = -904.15885411 Ry estimated scf accuracy < 2.02068469 Ry iteration # 12 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.45E-04, avg # of iterations = 1.2 negative rho (up, down): 0.622E-02 0.000E+00 total cpu time spent up to now is 3566.71 secs total energy = -904.09208046 Ry Harris-Foulkes estimate = -904.11278790 Ry estimated scf accuracy < 1.90720493 Ry iteration # 13 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.45E-04, avg # of iterations = 9.8 negative rho (up, down): 0.830E-02 0.000E+00 total cpu time spent up to now is 4055.50 secs total energy = -904.11847607 Ry Harris-Foulkes estimate = -904.14995941 Ry estimated scf accuracy < 0.63970048 Ry iteration # 14 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.45E-04, avg # of iterations = 6.0 negative rho (up, down): 0.114E-01 0.000E+00 total cpu time spent up to now is 4279.59 secs total energy = -904.15348880 Ry Harris-Foulkes estimate = -904.16232032 Ry estimated scf accuracy < 0.09017107 Ry iteration # 15 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.13E-05, avg # of iterations = 7.0 negative rho (up, down): 0.138E-01 0.000E+00 total cpu time spent up to now is 4452.45 secs total energy = -904.20811476 Ry Harris-Foulkes estimate = -904.22187183 Ry estimated scf accuracy < 0.30936774 Ry iteration # 16 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.13E-05, avg # of iterations = 1.9 negative rho (up, down): 0.131E-01 0.000E+00 total cpu time spent up to now is 4598.42 secs total energy = -904.20441688 Ry Harris-Foulkes estimate = -904.20937748 Ry estimated scf accuracy < 0.27904334 Ry iteration # 17 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.13E-05, avg # of iterations = 1.0 negative rho (up, down): 0.144E-01 0.000E+00 total cpu time spent up to now is 4788.31 secs total energy = -904.19052866 Ry Harris-Foulkes estimate = -904.20529685 Ry estimated scf accuracy < 0.25749965 Ry iteration # 18 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.13E-05, avg # of iterations = 4.0 negative rho (up, down): 0.127E-01 0.000E+00 total cpu time spent up to now is 5074.58 secs total energy = -904.18867778 Ry Harris-Foulkes estimate = -904.19195363 Ry estimated scf accuracy < 0.15762674 Ry iteration # 19 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.13E-05, avg # of iterations = 1.1 negative rho (up, down): 0.126E-01 0.000E+00 total cpu time spent up to now is 5219.26 secs total energy = -904.19297222 Ry Harris-Foulkes estimate = -904.18919232 Ry estimated scf accuracy < 0.14998235 Ry iteration # 20 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.13E-05, avg # of iterations = 1.0 negative rho (up, down): 0.127E-01 0.000E+00 total cpu time spent up to now is 5379.38 secs total energy = -904.18889912 Ry Harris-Foulkes estimate = -904.19327753 Ry estimated scf accuracy < 0.15848733 Ry iteration # 21 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.13E-05, avg # of iterations = 1.0 negative rho (up, down): 0.128E-01 0.000E+00 total cpu time spent up to now is 5749.23 secs total energy = -904.18578927 Ry Harris-Foulkes estimate = -904.18908612 Ry estimated scf accuracy < 0.14897981 Ry iteration # 22 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 3.13E-05, avg # of iterations = 3.5 negative rho (up, down): 0.144E-01 0.000E+00 total cpu time spent up to now is 5906.16 secs total energy = -904.18056077 Ry Harris-Foulkes estimate = -904.18669120 Ry estimated scf accuracy < 0.05179737 Ry iteration # 23 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.80E-05, avg # of iterations = 11.3 negative rho (up, down): 0.155E-01 0.000E+00 total cpu time spent up to now is 6148.01 secs total energy = -904.23342863 Ry Harris-Foulkes estimate = -904.21599382 Ry estimated scf accuracy < 2.93373322 Ry iteration # 24 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.80E-05, avg # of iterations = 13.6 negative rho (up, down): 0.177E-01 0.000E+00 total cpu time spent up to now is 6340.95 secs total energy = -904.20115725 Ry Harris-Foulkes estimate = -904.27342629 Ry estimated scf accuracy < 8.46633791 Ry iteration # 25 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.80E-05, avg # of iterations = 11.6 negative rho (up, down): 0.187E-01 0.000E+00 total cpu time spent up to now is 6527.96 secs total energy = -904.17922642 Ry Harris-Foulkes estimate = -904.21221723 Ry estimated scf accuracy < 6.23943285 Ry iteration # 26 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.80E-05, avg # of iterations = 13.2 negative rho (up, down): 0.173E-01 0.000E+00 total cpu time spent up to now is 6722.05 secs total energy = -904.17154939 Ry Harris-Foulkes estimate = -904.18952406 Ry estimated scf accuracy < 2.14629377 Ry iteration # 27 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.80E-05, avg # of iterations = 8.4 negative rho (up, down): 0.162E-01 0.000E+00 total cpu time spent up to now is 6918.45 secs total energy = -904.16479043 Ry Harris-Foulkes estimate = -904.17828931 Ry estimated scf accuracy < 1.29280638 Ry iteration # 28 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.80E-05, avg # of iterations = 6.3 negative rho (up, down): 0.155E-01 0.000E+00 total cpu time spent up to now is 7078.54 secs total energy = -904.16814197 Ry Harris-Foulkes estimate = -904.17278450 Ry estimated scf accuracy < 0.50874736 Ry iteration # 29 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.80E-05, avg # of iterations = 2.6 negative rho (up, down): 0.155E-01 0.000E+00 total cpu time spent up to now is 7225.81 secs total energy = -904.16500722 Ry Harris-Foulkes estimate = -904.16889909 Ry estimated scf accuracy < 0.43696418 Ry iteration # 30 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.80E-05, avg # of iterations = 5.2 negative rho (up, down): 0.153E-01 0.000E+00 total cpu time spent up to now is 7400.50 secs total energy = -904.18818433 Ry Harris-Foulkes estimate = -904.18817229 Ry estimated scf accuracy < 0.01160492 Ry iteration # 31 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.03E-06, avg # of iterations = 5.3 negative rho (up, down): 0.156E-01 0.000E+00 total cpu time spent up to now is 7559.68 secs total energy = -904.19429878 Ry Harris-Foulkes estimate = -904.19317427 Ry estimated scf accuracy < 0.07958022 Ry iteration # 32 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.03E-06, avg # of iterations = 2.5 negative rho (up, down): 0.156E-01 0.000E+00 total cpu time spent up to now is 7719.24 secs total energy = -904.19356156 Ry Harris-Foulkes estimate = -904.19756533 Ry estimated scf accuracy < 0.18586113 Ry iteration # 33 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.03E-06, avg # of iterations = 4.4 negative rho (up, down): 0.157E-01 0.000E+00 total cpu time spent up to now is 7908.44 secs total energy = -904.19090568 Ry Harris-Foulkes estimate = -904.19379481 Ry estimated scf accuracy < 0.15501437 Ry iteration # 34 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.03E-06, avg # of iterations = 2.5 negative rho (up, down): 0.156E-01 0.000E+00 total cpu time spent up to now is 8175.67 secs total energy = -904.18746511 Ry Harris-Foulkes estimate = -904.19104440 Ry estimated scf accuracy < 0.13761990 Ry iteration # 35 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 4.03E-06, avg # of iterations = 4.7 negative rho (up, down): 0.154E-01 0.000E+00 total cpu time spent up to now is 8330.14 secs total energy = -904.18745138 Ry Harris-Foulkes estimate = -904.18828298 Ry estimated scf accuracy < 0.02434254 Ry iteration # 36 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 4.03E-06, avg # of iterations = 6.8 negative rho (up, down): 0.155E-01 0.000E+00 total cpu time spent up to now is 8573.35 secs total energy = -904.18630484 Ry Harris-Foulkes estimate = -904.18795301 Ry estimated scf accuracy < 0.00631379 Ry iteration # 37 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged