PARATEC RELEASE 5.1.11b1 Date: 2002/07/23 18:02:58 $ maintained by David Raczkowski dbraczkowski@lbl.gov (510) 495-2990 RUN Sun Jan 5 22:06:57 2003 ON 16 PROCESSORS Lattice information ------------------- atomic positions relative to lattice vectors: Pd # 1: 0.000000000000 0.000000000000 0.000000000000 0.20 Pd # 2: 0.125000000000 0.000000000000 0.000000000000 0.20 Pd # 3: 0.250000000000 0.000000000000 0.000000000000 0.20 Pd # 4: 0.375000000000 0.000000000000 0.000000000000 0.20 Pd # 5: 0.500000000000 0.000000000000 0.000000000000 0.20 Pd # 6: 0.062500000000 0.500000000000 0.500000000000 0.20 Pd # 7: 0.187500000000 0.500000000000 0.500000000000 0.20 Pd # 8: 0.312500000000 0.500000000000 0.500000000000 0.20 Pd # 9: 0.437500000000 0.500000000000 0.500000000000 0.20 Pd # 10: 0.562500000000 0.500000000000 0.500000000000 0.20 atomic positions in cartesian coordinates: Pd # 1: 0.000000000000 0.000000000000 0.000000000000 0.20 Pd # 2: 7.350411071152 0.000000000000 0.000000000000 0.20 Pd # 3: 14.700822142304 0.000000000000 0.000000000000 0.20 Pd # 4: 22.051233213456 0.000000000000 0.000000000000 0.20 Pd # 5: 29.401644284608 0.000000000000 0.000000000000 0.20 Pd # 6: 3.675205535576 0.000000000000 3.675205535576 0.20 Pd # 7: 11.025616606728 0.000000000000 3.675205535576 0.20 Pd # 8: 18.376027677880 0.000000000000 3.675205535576 0.20 Pd # 9: 25.726438749032 0.000000000000 3.675205535576 0.20 Pd # 10: 33.076849820184 0.000000000000 3.675205535576 0.20 Cell volume = 1588.5280 au. lattice vectors (a.u.) 58.803288569216 0.000000000000 0.000000000000 0.000000000000 3.675205535576 3.675205535576 0.000000000000 -3.675205535576 3.675205535576 reciprocal basis (a.u.) 0.106850917016 0.000000000000 0.000000000000 0.000000000000 0.854807336128 0.854807336128 0.000000000000 -0.854807336128 0.854807336128 The crystal system is tetragonal with operations: 1 2 3 4 17 18 19 20 25 26 27 28 41 42 43 44 The space group is non-symmorphic (Or a non-standard origin of coordinates is used) Operation number 1 2 3 4 17 18 19 20 25 26 27 28 41 42 43 44 Rotation matrices (r-lattice) and fractional translations (r-lattice) 1 1 0 0 0 1 0 0 0 1 0.00000 0.00000 0.00000 E 2 1 0 0 0 -1 0 0 0 -1 0.00000 0.00000 0.00000 C2 3 -1 0 0 0 0 -1 0 -1 0 -0.43750 -0.50000 -0.50000 C2 4 -1 0 0 0 0 1 0 1 0 -0.43750 -0.50000 -0.50000 C2 5 -1 0 0 0 -1 0 0 0 1 -0.43750 -0.50000 -0.50000 C2 6 -1 0 0 0 1 0 0 0 -1 -0.43750 -0.50000 -0.50000 C2 7 1 0 0 0 0 1 0 -1 0 0.00000 0.00000 0.00000 C4 8 1 0 0 0 0 -1 0 1 0 0.00000 0.00000 0.00000 C4 9 -1 0 0 0 -1 0 0 0 -1 -0.43750 -0.50000 -0.50000 IE 10 -1 0 0 0 1 0 0 0 1 -0.43750 -0.50000 -0.50000 IC2 11 1 0 0 0 0 1 0 1 0 0.00000 0.00000 0.00000 IC2 12 1 0 0 0 0 -1 0 -1 0 0.00000 0.00000 0.00000 IC2 13 1 0 0 0 1 0 0 0 -1 0.00000 0.00000 0.00000 IC2 14 1 0 0 0 -1 0 0 0 1 0.00000 0.00000 0.00000 IC2 15 -1 0 0 0 0 -1 0 1 0 -0.43750 -0.50000 -0.50000 IC4 16 -1 0 0 0 0 1 0 -1 0 -0.43750 -0.50000 -0.50000 IC4 skipping symmetry check! Restoring inversion symmetry... New coordinates: Pd # 1: 0.218750000000 0.250000000000 0.250000000000 Pd # 2: 0.343750000000 0.250000000000 0.250000000000 Pd # 3: 0.468750000000 0.250000000000 0.250000000000 Pd # 4: 0.593750000000 0.250000000000 0.250000000000 Pd # 5: 0.718750000000 0.250000000000 0.250000000000 Pd # 6: 0.281250000000 0.750000000000 0.750000000000 Pd # 7: 0.406250000000 0.750000000000 0.750000000000 Pd # 8: 0.531250000000 0.750000000000 0.750000000000 Pd # 9: 0.656250000000 0.750000000000 0.750000000000 Pd # 10: 0.781250000000 0.750000000000 0.750000000000 The crystal system is tetragonal with operations: 1 2 3 4 17 18 19 20 25 26 27 28 41 42 43 44 The space group is non-symmorphic (Or a non-standard origin of coordinates is used) Operation number 1 2 3 4 17 18 19 20 25 26 27 28 41 42 43 44 Rotation matrices (r-lattice) and fractional translations (r-lattice) 1 1 0 0 0 1 0 0 0 1 0.00000 0.00000 0.00000 E 2 1 0 0 0 -1 0 0 0 -1 0.00000 -0.50000 -0.50000 C2 3 -1 0 0 0 0 -1 0 -1 0 0.00000 0.00000 0.00000 C2 4 -1 0 0 0 0 1 0 1 0 0.00000 0.50000 0.50000 C2 5 -1 0 0 0 -1 0 0 0 1 0.00000 0.00000 0.50000 C2 6 -1 0 0 0 1 0 0 0 -1 0.00000 0.50000 0.00000 C2 7 1 0 0 0 0 1 0 -1 0 0.00000 -0.50000 0.00000 C4 8 1 0 0 0 0 -1 0 1 0 0.00000 0.00000 -0.50000 C4 9 -1 0 0 0 -1 0 0 0 -1 0.00000 0.00000 0.00000 IE 10 -1 0 0 0 1 0 0 0 1 0.00000 0.50000 0.50000 IC2 11 1 0 0 0 0 1 0 1 0 0.00000 0.00000 0.00000 IC2 12 1 0 0 0 0 -1 0 -1 0 0.00000 -0.50000 -0.50000 IC2 13 1 0 0 0 1 0 0 0 -1 0.00000 0.00000 -0.50000 IC2 14 1 0 0 0 -1 0 0 0 1 0.00000 -0.50000 0.00000 IC2 15 -1 0 0 0 0 -1 0 1 0 0.00000 0.50000 0.00000 IC4 16 -1 0 0 0 0 1 0 -1 0 0.00000 0.00000 0.50000 IC4 skipping symmetry check! EXCHANGE-CORRELATION: CEPERLEY-ALDER ENERGY CUTOFF EMAX = 60.000000 BROYDEN MIXING CUTOFF = 5.000000 ENERGY SUBMATRIX CUTOFF EMAX = 10.000000 POTENTIAL CONVERGENCE CRITERION = 0.100000E-03 SAFETY FOR DIAGONALIZATION = 1.000000 DIAGONALIZATION ACCURACY = 0.100000E-11 DIAGONALIZATION METHOD = Grassmann_me POTENITAL MIXING METHOD = pulay_tf COLD SMEARING II SMEARING PARAMETER [eV] = 0.100000 OPTIMIZING STARTING GUESS IN NMR CALCULATION OPTIMIZING CGSOLVEGUESS IN NMR CALCULATION ================ JOB: SELF-CONSISTENT FIELD ===================== SIZE OF POTENTIAL GSPACE = 6227 WITH FFT GRID 308 28 28 POTENTIALS : ------------ USING an FHI pseudopotential 0.25 0.25 9.50 atomic occupations vql0= 162.386297459122233 Nonlocal potential: ------------------ Number of projectors: 80 NORMALIZED EWALD ENERGY = 30765.81886595 EWALD ANALYSIS ************** 1/3 ENERGY : ENERGY (RY) *V (RY*A.U.) 2636.7574841220 30765.818865952 FORCES(CARTESIAN) : N COORD FORCE (RY/A.U.) A1 A2 A3 -X- -Y- -Z- 1 0.219 0.250 0.250 ********** 0.000000 0.000000 2 0.344 0.250 0.250 -87.220062 0.000000 0.000000 3 0.469 0.250 0.250 -17.444072 0.000000 0.000000 4 0.594 0.250 0.250 52.332220 0.000000 0.000000 5 0.719 0.250 0.250 122.134601 0.000000 0.000000 6 0.281 0.750 0.750 ********** 0.000000 0.000000 7 0.406 0.750 0.750 -52.332220 0.000000 0.000000 8 0.531 0.750 0.750 17.444072 0.000000 0.000000 9 0.656 0.750 0.750 87.220062 0.000000 0.000000 10 0.781 0.750 0.750 155.189973 0.000000 0.000000 STRESS(CARTESIAN) : SIGMA * V (RY) -XX- -YY- -ZZ- -XY- -YZ- -ZX- ****************************** 0.000000 0.000000 0.000000 K POINT GENERATION: ------------------ 10 K POINTS GENERATED BY PROGRAM FROM PARAMETERS : N = 2 8 8 S = 0.50 0.50 0.50 NB = 66 I W RK RKCAR EKIN 1 0.0625000 0.2500 0.0625 0.0625 0.027 0.000 0.107 0.012 2 0.1250000 0.2500 0.0625 0.1875 0.027 -0.107 0.214 0.058 3 0.1250000 0.2500 0.0625 0.3125 0.027 -0.214 0.321 0.149 4 0.1250000 0.2500 0.0625 0.4375 0.027 -0.321 0.427 0.286 5 0.0625000 0.2500 0.1875 0.1875 0.027 0.000 0.321 0.103 6 0.1250000 0.2500 0.1875 0.3125 0.027 -0.107 0.427 0.195 7 0.1250000 0.2500 0.1875 0.4375 0.027 -0.214 0.534 0.332 8 0.0625000 0.2500 0.3125 0.3125 0.027 0.000 0.534 0.286 9 0.1250000 0.2500 0.3125 0.4375 0.027 -0.107 0.641 0.423 10 0.0625000 0.2500 0.4375 0.4375 0.027 0.000 0.748 0.560 HAMILTON MATRIX DIMENSIONS: --------------------------- K-POINT DIMENSION 1 0.2500 0.0625 0.0625 12489 2 0.2500 0.0625 0.1875 12515 3 0.2500 0.0625 0.3125 12497 4 0.2500 0.0625 0.4375 12495 5 0.2500 0.1875 0.1875 12478 6 0.2500 0.1875 0.3125 12475 7 0.2500 0.1875 0.4375 12472 8 0.2500 0.3125 0.3125 12457 9 0.2500 0.3125 0.4375 12408 10 0.2500 0.4375 0.4375 12336 SCREENING : ----------- MAX AND MIN OF CHARGE DENSITY 889.8629 0.1065 MAX AND MIN COMPLEX COMPONENT 0.0 0.0 -------------------- BEGIN OF SELF-CONSISTENT LOOP -------------------- 3.46279847621917725 SCFLOOP TIME BEFORE ITERATION 1 MAX AND MIN OF POTENTIAL 4.0411 -1.1559 MAX AND MIN COMPLEX COMPONENT 0.0 0.0 MEMORY USAGE: --------------------------- STRUCTURE Mb/proc = est. executable size = 12.000000 FFT structure = 1.381714 pot decl read_pseudo = 0.760132 pot_gspace = 2.311798 vout = 0.095016 k_gspace = 0.776978 wavefunction- all k = 8.439484 mixing in scfloop = 3.990692 k-space NON-local = 1.037598 + start guess memory glist-to map vloc = 0.765625 dense ham = 0.765625 vnlsub map Vnon-loc = 0.546875 or + diagonalization memory wf copy in CG = 4.219742 occupied space in CG = 0.153839 Estimated total memory usage: 35.167 MBytes / proc START GUESS SIZE 874 PROCESSOR GRID 4 x 4 BLOCKSIZE 32 after 10 iter., residual error = 1.75837 START GUESS SIZE 865 PROCESSOR GRID 4 x 4 BLOCKSIZE 32 after 10 iter., residual error = 1.97061 START GUESS SIZE 859 PROCESSOR GRID 4 x 4 BLOCKSIZE 32 after 10 iter., residual error = 2.10562 START GUESS SIZE 845 PROCESSOR GRID 4 x 4 BLOCKSIZE 32 after 10 iter., residual error = 2.22244 START GUESS SIZE 867 PROCESSOR GRID 4 x 4 BLOCKSIZE 32 after 10 iter., residual error = 0.649885 START GUESS SIZE 853 PROCESSOR GRID 4 x 4 BLOCKSIZE 32 after 10 iter., residual error = 1.28726 START GUESS SIZE 835 PROCESSOR GRID 4 x 4 BLOCKSIZE 32 after 10 iter., residual error = 2.06058 START GUESS SIZE 835 PROCESSOR GRID 4 x 4 BLOCKSIZE 32 after 10 iter., residual error = 0.874672 START GUESS SIZE 834 PROCESSOR GRID 4 x 4 BLOCKSIZE 32 after 10 iter., residual error = 1.89780 START GUESS SIZE 829 PROCESSOR GRID 4 x 4 BLOCKSIZE 32 after 10 iter., residual error = 1.74084 The Fermi level (includes vxc(0)) is -0.47112395 Ry vxc0(1)= -0.64743745 Ry k-point: 1 -1.206 -1.156 -1.102 -1.046 -1.014 -1.004 -0.971 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.971 -0.966 -0.941 -0.912 -0.883 -0.853 -0.840 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.840 -0.828 -0.805 -0.786 -0.783 -0.780 -0.760 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.758 -0.744 -0.732 -0.721 -0.706 -0.689 -0.682 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.680 -0.672 -0.671 -0.666 -0.664 -0.656 -0.637 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.633 -0.631 -0.627 -0.617 -0.604 -0.596 -0.593 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.572 -0.567 -0.565 -0.560 -0.545 -0.538 -0.522 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.510 -0.475 -0.463 -0.444 -0.435 -0.418 -0.400 (1.000) (0.816) (0.019) (0.000) (0.000) (0.000) (0.000) -0.382 -0.375 -0.366 -0.236 -0.214 0.051 0.084 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.179 0.266 0.330 0.333 0.451 0.533 0.809 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) k-point: 2 -1.153 -1.107 -1.058 -1.010 -0.984 -0.976 -0.947 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.940 -0.935 -0.916 -0.887 -0.862 -0.846 -0.828 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.828 -0.820 -0.819 -0.795 -0.794 -0.778 -0.774 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.771 -0.767 -0.765 -0.745 -0.737 -0.731 -0.720 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.713 -0.705 -0.691 -0.689 -0.674 -0.667 -0.663 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.651 -0.645 -0.641 -0.636 -0.626 -0.609 -0.603 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.592 -0.583 -0.573 -0.570 -0.569 -0.547 -0.541 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.540 -0.502 -0.471 -0.460 -0.457 -0.435 -0.415 (1.000) (1.000) (0.424) (0.005) (0.001) (0.000) (0.000) -0.348 -0.330 -0.224 -0.139 -0.019 0.099 0.120 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.158 0.251 0.285 0.354 0.420 0.512 0.520 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) k-point: 3 -1.061 -1.034 -1.008 -0.983 -0.959 -0.945 -0.915 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.908 -0.893 -0.870 -0.852 -0.838 -0.817 -0.810 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.808 -0.806 -0.800 -0.796 -0.789 -0.784 -0.778 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.778 -0.773 -0.767 -0.750 -0.748 -0.736 -0.730 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.717 -0.709 -0.706 -0.704 -0.687 -0.671 -0.650 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.643 -0.635 -0.627 -0.616 -0.614 -0.595 -0.591 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.578 -0.565 -0.561 -0.555 -0.548 -0.532 -0.519 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.511 -0.479 -0.475 -0.460 -0.426 -0.407 -0.341 (1.000) (1.040) (0.748) (0.004) (0.000) (0.000) (0.000) -0.202 -0.155 -0.137 -0.071 0.024 0.120 0.131 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.199 0.237 0.273 0.303 0.354 0.444 0.526 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) k-point: 4 -1.013 -1.012 -0.983 -0.976 -0.950 -0.936 -0.905 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.893 -0.872 -0.846 -0.844 -0.836 -0.826 -0.818 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.809 -0.805 -0.801 -0.796 -0.786 -0.781 -0.767 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.766 -0.757 -0.754 -0.745 -0.736 -0.725 -0.719 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.702 -0.700 -0.691 -0.684 -0.671 -0.669 -0.653 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.636 -0.629 -0.621 -0.602 -0.596 -0.568 -0.564 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.553 -0.550 -0.532 -0.528 -0.510 -0.508 -0.484 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.064) -0.482 -0.445 -0.425 -0.420 -0.395 -0.379 -0.377 (1.080) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) -0.351 -0.336 -0.258 -0.244 0.012 0.051 0.080 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.126 0.233 0.255 0.368 0.395 0.408 0.519 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) k-point: 5 -1.106 -1.061 -1.017 -0.973 -0.957 -0.938 -0.919 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.910 -0.899 -0.897 -0.880 -0.868 -0.864 -0.844 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.834 -0.834 -0.833 -0.817 -0.795 -0.783 -0.778 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.774 -0.770 -0.770 -0.759 -0.745 -0.737 -0.724 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.722 -0.712 -0.695 -0.693 -0.693 -0.686 -0.665 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.661 -0.659 -0.637 -0.635 -0.626 -0.623 -0.613 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.605 -0.585 -0.571 -0.570 -0.569 -0.549 -0.542 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.509 -0.508 -0.498 -0.461 -0.460 -0.460 -0.420 (1.000) (1.000) (1.000) (0.006) (0.004) (0.003) (0.000) -0.367 -0.294 -0.210 -0.085 -0.047 0.135 0.163 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.174 0.225 0.280 0.337 0.361 0.443 0.499 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) k-point: 6 -1.029 -0.997 -0.970 -0.946 -0.930 -0.923 -0.900 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.895 -0.893 -0.878 -0.862 -0.862 -0.858 -0.838 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.835 -0.833 -0.823 -0.817 -0.812 -0.800 -0.788 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.783 -0.759 -0.756 -0.752 -0.751 -0.737 -0.736 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.709 -0.703 -0.699 -0.696 -0.678 -0.666 -0.649 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.642 -0.637 -0.627 -0.612 -0.603 -0.589 -0.585 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.582 -0.576 -0.563 -0.548 -0.534 -0.533 -0.511 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.503 -0.491 -0.464 -0.458 -0.447 -0.404 -0.351 (1.000) (1.006) (0.032) (0.001) (0.000) (0.000) (0.000) -0.279 -0.198 -0.068 -0.056 0.008 0.024 0.110 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.135 0.216 0.257 0.332 0.355 0.417 0.535 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) k-point: 7 -0.978 -0.974 -0.960 -0.950 -0.935 -0.930 -0.905 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.902 -0.887 -0.880 -0.859 -0.857 -0.851 -0.848 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.824 -0.822 -0.814 -0.805 -0.794 -0.789 -0.777 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.772 -0.750 -0.750 -0.747 -0.742 -0.734 -0.728 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.710 -0.701 -0.699 -0.689 -0.661 -0.652 -0.622 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.603 -0.585 -0.584 -0.577 -0.570 -0.568 -0.553 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.536 -0.519 -0.508 -0.500 -0.485 -0.477 -0.473 (1.000) (1.000) (1.000) (1.000) (1.051) (0.948) (0.603) -0.470 -0.423 -0.420 -0.378 -0.335 -0.320 -0.301 (0.305) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) -0.268 -0.242 -0.154 -0.030 0.000 0.003 0.075 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.189 0.207 0.285 0.384 0.411 0.440 0.557 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) k-point: 8 -1.004 -0.962 -0.957 -0.936 -0.935 -0.924 -0.917 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.909 -0.905 -0.890 -0.890 -0.875 -0.874 -0.853 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.846 -0.846 -0.833 -0.821 -0.809 -0.795 -0.792 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.782 -0.749 -0.730 -0.730 -0.730 -0.700 -0.698 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.694 -0.679 -0.668 -0.659 -0.657 -0.645 -0.639 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.627 -0.624 -0.610 -0.607 -0.587 -0.567 -0.561 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.561 -0.543 -0.542 -0.518 -0.517 -0.497 -0.497 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.490 -0.468 -0.452 -0.444 -0.387 -0.333 -0.270 (1.009) (0.151) (0.000) (0.000) (0.000) (0.000) (0.000) -0.200 -0.119 -0.055 -0.024 0.075 0.157 0.196 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.300 0.319 0.347 0.383 0.404 0.460 0.569 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) k-point: 9 -0.993 -0.979 -0.963 -0.958 -0.942 -0.934 -0.932 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.931 -0.907 -0.905 -0.902 -0.897 -0.865 -0.863 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.860 -0.856 -0.812 -0.807 -0.784 -0.772 -0.760 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.750 -0.741 -0.727 -0.700 -0.697 -0.692 -0.690 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.679 -0.671 -0.652 -0.648 -0.622 -0.614 -0.581 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.575 -0.572 -0.567 -0.554 -0.545 -0.533 -0.520 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.505 -0.502 -0.498 -0.493 -0.486 -0.483 -0.470 (1.000) (1.000) (1.000) (1.001) (1.039) (1.072) (0.292) -0.438 -0.419 -0.377 -0.319 -0.260 -0.257 -0.205 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) -0.190 -0.142 -0.073 -0.013 0.057 0.095 0.119 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.253 0.290 0.318 0.344 0.444 0.497 0.592 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) k-point: 10 -1.014 -1.012 -0.979 -0.976 -0.974 -0.969 -0.944 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.940 -0.938 -0.934 -0.904 -0.899 -0.895 -0.894 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.862 -0.857 -0.818 -0.811 -0.776 -0.768 -0.758 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.758 -0.707 -0.700 -0.664 -0.663 -0.646 -0.643 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.615 -0.615 -0.611 -0.586 -0.584 -0.561 -0.555 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.553 -0.536 -0.528 -0.527 -0.526 -0.510 -0.487 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.028) -0.484 -0.470 -0.468 -0.462 -0.460 -0.411 -0.370 (1.059) (0.271) (0.183) (0.014) (0.004) (0.000) (0.000) -0.362 -0.322 -0.223 -0.158 -0.067 -0.011 0.066 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.114 0.178 0.183 0.214 0.238 0.277 0.292 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.315 0.326 0.344 0.467 0.517 0.529 0.575 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) MAX AND MIN OF CHARGE DENSITY 877.7916 0.0360 MAX AND MIN COMPLEX COMPONENT 0.31E-12 -0.33E-12 NUMBER OF UNCONVERGED POTENTIAL COMPONENTS: 1826 LARGEST POTENTIAL DIFFERENCE: 6.09139 WITH KINETIC ENERGY: 0.011417 ITERATION NUMBER 1 : --------------------- BAND ENERGY = -9.0543897389 0.00000000 HXC CORRECTION = 6959.9683043891 0.00000000 ------------------------------------------------------- KINETIC ENERGY = 457.8574977788 0.00000000 IONIC ENERGY = -6891.4028557978 0.00000000 NONLOCAL ENERGY = -535.4773361089 0.00000000 HARTREE ENERGY = 3792.2254962862 0.00000000 EXCHANGE CORRELATION = -94.3825201313 0.00000000 ------------------------------------------------------- ALPHA TERM = 102.2243847506 0.00000000 EWALD TERM = 2636.7574841220 0.00000000 SMEARING CORRECTION = 0.0001629580 0.00000000 MAGNETIC CORRECTION = 0.0000000000 0.00000000 ------------------------------------------------------- NON-VARIATIONAL ETOT = -532.1977676214 0.00000000 TOTAL ENERGY = -532.1976861424 0.00000000 time for potential mixing 92.1322394609451294 110 SCFLOOP # H*Psi AFTER ITERATION 1 95.5925830602645874 SCFLOOP TIME BEFORE ITERATION 2 MAX AND MIN OF POTENTIAL 3.8738 -1.1135 MAX AND MIN COMPLEX COMPONENT 0.32E-15 -0.40E-15 after 5 iter., residual error = 0.119268E-01 after 5 iter., residual error = 0.721068E-02 after 5 iter., residual error = 0.139730E-01 after 5 iter., residual error = 0.110982E-01 after 5 iter., residual error = 0.165107E-02 after 5 iter., residual error = 0.456739E-02 after 5 iter., residual error = 0.126220E-01 after 5 iter., residual error = 0.259167E-02 after 5 iter., residual error = 0.119089E-01 after 5 iter., residual error = 0.106551E-01 The Fermi level (includes vxc(0)) is -0.53588586 Ry vxc0(1)= -0.65191233 Ry k-point: 1 -1.175 -1.136 -1.095 -1.045 -0.997 -0.989 -0.970 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.967 -0.950 -0.930 -0.911 -0.901 -0.901 -0.890 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.865 -0.839 -0.814 -0.795 -0.785 -0.768 -0.764 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.762 -0.752 -0.750 -0.740 -0.737 -0.731 -0.729 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.704 -0.703 -0.683 -0.678 -0.671 -0.664 -0.664 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.651 -0.647 -0.641 -0.634 -0.633 -0.631 -0.628 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.616 -0.602 -0.601 -0.595 -0.591 -0.577 -0.573 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.570 -0.561 -0.551 -0.545 -0.543 -0.527 -0.524 (1.000) (1.000) (1.041) (1.077) (0.999) (0.016) (0.002) -0.511 -0.474 -0.403 -0.315 -0.295 0.037 0.063 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.162 0.261 0.312 0.356 0.432 0.508 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) ( k-point: 2 -1.122 -1.087 -1.050 -1.008 -0.967 -0.958 -0.939 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.939 -0.919 -0.899 -0.881 -0.879 -0.878 -0.859 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.838 -0.821 -0.813 -0.798 -0.797 -0.776 -0.772 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.754 -0.753 -0.750 -0.743 -0.742 -0.740 -0.739 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.733 -0.728 -0.719 -0.707 -0.700 -0.679 -0.675 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.675 -0.668 -0.657 -0.654 -0.653 -0.635 -0.633 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.632 -0.622 -0.611 -0.607 -0.603 -0.587 -0.583 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.573 -0.557 -0.554 -0.538 -0.528 -0.518 -0.515 (1.000) (1.003) (1.010) (0.636) (0.027) (0.000) (0.000) -0.456 -0.379 -0.279 -0.201 -0.147 0.086 0.118 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.133 0.221 0.275 0.316 0.377 0.506 0.516 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) k-point: 3 -1.036 -1.015 -0.996 -0.977 -0.957 -0.937 -0.917 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.913 -0.878 -0.868 -0.862 -0.852 -0.834 -0.829 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.810 -0.801 -0.785 -0.780 -0.777 -0.768 -0.768 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.766 -0.762 -0.760 -0.755 -0.755 -0.751 -0.748 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.741 -0.737 -0.729 -0.725 -0.718 -0.711 -0.695 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.687 -0.670 -0.663 -0.659 -0.657 -0.636 -0.620 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.613 -0.604 -0.590 -0.588 -0.580 -0.578 -0.563 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.563 -0.553 -0.543 -0.539 -0.533 -0.517 -0.457 (1.000) (1.019) (1.028) (0.687) (0.209) (0.000) (0.000) -0.342 -0.271 -0.188 -0.110 -0.045 -0.004 0.065 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.172 0.192 0.239 0.253 0.299 0.311 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) ( k-point: 4 -0.987 -0.986 -0.964 -0.962 -0.944 -0.939 -0.920 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.902 -0.864 -0.858 -0.846 -0.826 -0.821 -0.808 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.807 -0.801 -0.792 -0.789 -0.781 -0.780 -0.774 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.773 -0.766 -0.766 -0.759 -0.751 -0.748 -0.738 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.731 -0.731 -0.720 -0.715 -0.704 -0.703 -0.682 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.679 -0.674 -0.669 -0.638 -0.610 -0.600 -0.592 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.581 -0.576 -0.565 -0.562 -0.549 -0.548 -0.544 (1.000) (1.000) (1.000) (1.000) (1.065) (1.069) (1.042) -0.540 -0.503 -0.500 -0.481 -0.472 -0.458 -0.435 (0.769) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) -0.380 -0.336 -0.302 -0.300 -0.075 -0.051 0.068 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.087 0.161 0.191 0.287 (0.000) (0.000) (0.000) (0.000) ( k-point: 5 -1.075 -1.040 -1.006 -0.966 -0.929 -0.926 -0.905 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.898 -0.890 -0.874 -0.861 -0.850 -0.850 -0.845 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.843 -0.837 -0.834 -0.818 -0.817 -0.815 -0.802 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.784 -0.774 -0.768 -0.755 -0.741 -0.726 -0.719 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.714 -0.714 -0.709 -0.707 -0.697 -0.696 -0.694 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.691 -0.681 -0.667 -0.666 -0.661 -0.657 -0.642 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.639 -0.634 -0.615 -0.611 -0.609 -0.598 -0.593 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.571 -0.564 -0.539 -0.530 -0.518 -0.499 -0.450 (1.000) (1.000) (0.751) (0.058) (0.000) (0.000) (0.000) -0.387 -0.308 -0.219 -0.127 -0.078 0.126 0.152 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.190 0.215 0.261 0.327 0.358 0.410 0.482 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) k-point: 6 -1.002 -0.977 -0.955 -0.934 -0.915 -0.903 -0.897 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.879 -0.877 -0.870 -0.861 -0.853 -0.849 -0.839 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.832 -0.827 -0.822 -0.816 -0.806 -0.800 -0.797 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.793 -0.792 -0.786 -0.771 -0.759 -0.741 -0.739 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.720 -0.718 -0.701 -0.700 -0.692 -0.691 -0.679 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.677 -0.666 -0.658 -0.655 -0.636 -0.625 -0.624 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.623 -0.617 -0.600 -0.595 -0.582 -0.578 -0.571 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.559 -0.537 -0.536 -0.530 -0.491 -0.439 -0.379 (1.001) (0.488) (0.444) (0.057) (0.000) (0.000) (0.000) -0.302 -0.219 -0.109 -0.050 -0.013 0.004 0.078 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.103 0.203 0.211 0.261 0.310 0.372 0.405 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) k-point: 7 -0.952 -0.950 -0.940 -0.934 -0.925 -0.917 -0.905 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.902 -0.882 -0.879 -0.869 -0.862 -0.846 -0.845 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.828 -0.825 -0.820 -0.818 -0.799 -0.783 -0.781 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.781 -0.773 -0.768 -0.755 -0.750 -0.744 -0.741 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.731 -0.730 -0.708 -0.707 -0.698 -0.692 -0.679 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.670 -0.656 -0.650 -0.622 -0.593 -0.591 -0.590 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.561 -0.559 -0.555 -0.554 -0.544 -0.540 -0.535 (1.000) (1.001) (1.006) (1.014) (1.043) (0.769) (0.302) -0.525 -0.471 -0.455 -0.433 -0.386 -0.340 -0.310 (0.005) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) -0.285 -0.276 -0.217 -0.123 -0.058 -0.037 0.025 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.064 0.136 0.194 (0.000) (0.000) (0.000) ( k-point: 8 -0.975 -0.944 -0.929 -0.914 -0.911 -0.909 -0.896 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.888 -0.886 -0.883 -0.880 -0.869 -0.867 -0.864 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.860 -0.850 -0.847 -0.829 -0.823 -0.808 -0.798 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.788 -0.781 -0.770 -0.762 -0.760 -0.741 -0.708 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.678 -0.675 -0.653 -0.652 -0.643 -0.638 -0.638 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.632 -0.629 -0.627 -0.623 -0.621 -0.620 -0.613 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.606 -0.598 -0.596 -0.594 -0.582 -0.570 -0.560 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.532 -0.527 -0.518 -0.470 -0.409 -0.348 -0.284 (0.127) (0.014) (0.000) (0.000) (0.000) (0.000) (0.000) -0.212 -0.130 -0.054 -0.036 0.060 0.146 0.199 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.280 0.299 0.358 0.369 0.381 0.419 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) ( k-point: 9 -0.968 -0.955 -0.944 -0.938 -0.924 -0.921 -0.918 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.915 -0.899 -0.899 -0.898 -0.893 -0.879 -0.879 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.876 -0.873 -0.836 -0.835 -0.819 -0.817 -0.788 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.783 -0.754 -0.748 -0.716 -0.715 -0.704 -0.682 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.673 -0.670 -0.648 -0.647 -0.631 -0.630 -0.620 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.616 -0.610 -0.609 -0.589 -0.576 -0.572 -0.562 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.560 -0.553 -0.544 -0.543 -0.536 -0.535 -0.527 (1.000) (1.021) (1.052) (1.037) (0.370) (0.314) (0.012) -0.525 -0.460 -0.409 -0.349 -0.284 -0.251 -0.223 (0.004) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) -0.199 -0.164 -0.103 -0.090 0.000 0.011 0.081 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.142 0.221 (0.000) (0.000) ( k-point: 10 -0.989 -0.986 -0.961 -0.961 -0.951 -0.947 -0.937 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.935 -0.926 -0.922 -0.916 -0.914 -0.901 -0.900 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.872 -0.869 -0.852 -0.852 -0.833 -0.828 -0.786 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.779 -0.733 -0.725 -0.674 -0.667 -0.648 -0.647 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.617 -0.615 -0.613 -0.609 -0.592 -0.582 -0.565 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.564 -0.558 -0.550 -0.543 -0.542 -0.540 -0.538 (1.000) (1.002) (1.045) (1.034) (0.957) (0.782) (0.621) -0.536 -0.530 -0.525 -0.519 -0.518 -0.502 -0.499 (0.410) (0.047) (0.004) (0.000) (0.000) (0.000) (0.000) -0.417 -0.334 -0.247 -0.170 -0.087 -0.021 0.051 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.109 0.173 0.199 0.226 0.239 0.258 0.286 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) MAX AND MIN OF CHARGE DENSITY 867.6429 0.0006 MAX AND MIN COMPLEX COMPONENT 0.31E-12 -0.35E-12 NUMBER OF UNCONVERGED POTENTIAL COMPONENTS: 998 LARGEST POTENTIAL DIFFERENCE: 1.34122 WITH KINETIC ENERGY: 0.011417 ITERATION NUMBER 2 : --------------------- BAND ENERGY = -10.1147277421 -1.06033800 HXC CORRECTION = 6572.9609188291 ************ ------------------------------------------------------- KINETIC ENERGY = 463.1695208241 5.31202305 IONIC ENERGY = -6502.3526763449 389.05017945 NONLOCAL ENERGY = -543.8924910505 -8.41515494 HARTREE ENERGY = 3368.3643085030 ************ EXCHANGE CORRELATION = -94.7338563759 -0.35133624 ------------------------------------------------------- ALPHA TERM = 102.2243847506 0.00000000 EWALD TERM = 2636.7574841220 0.00000000 SMEARING CORRECTION = -0.0015567228 -0.00171968 MAGNETIC CORRECTION = 0.0000000000 0.00000000 ------------------------------------------------------- NON-VARIATIONAL ETOT = -570.4641039330 -38.26633631 TOTAL ENERGY = -570.4648822944 -38.26719615 time for potential mixing 139.833317399024963 170 SCFLOOP # H*Psi AFTER ITERATION 2 143.293648362159729 SCFLOOP TIME BEFORE ITERATION 3 MAX AND MIN OF POTENTIAL 3.8372 -1.0943 MAX AND MIN COMPLEX COMPONENT 0.36E-15 -0.41E-15 after 5 iter., residual error = 0.235623E-03 after 5 iter., residual error = 0.405067E-03 after 5 iter., residual error = 0.123009E-02 after 5 iter., residual error = 0.189855E-02 after 5 iter., residual error = 0.132658E-03 after 5 iter., residual error = 0.211101E-03 after 5 iter., residual error = 0.974768E-03 after 5 iter., residual error = 0.206132E-03 after 5 iter., residual error = 0.373961E-03 after 5 iter., residual error = 0.110644E-02 The Fermi level (includes vxc(0)) is -0.53966165 Ry vxc0(1)= -0.63458869 Ry k-point: 1 -1.143 -1.114 -1.072 -1.022 -0.976 -0.969 -0.959 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.952 -0.935 -0.926 -0.906 -0.894 -0.894 -0.884 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.859 -0.833 -0.808 -0.787 -0.777 -0.761 -0.761 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.756 -0.751 -0.749 -0.734 -0.730 -0.729 -0.725 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.701 -0.699 -0.678 -0.670 -0.668 -0.660 -0.657 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.654 -0.645 -0.636 -0.634 -0.631 -0.627 -0.625 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.614 -0.604 -0.592 -0.590 -0.589 -0.579 -0.568 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.557 -0.557 -0.551 -0.550 -0.550 -0.534 -0.524 (1.015) (1.019) (1.076) (1.083) (1.083) (0.074) (0.000) -0.516 -0.468 -0.388 -0.309 -0.289 0.051 0.075 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.174 0.272 0.320 0.383 0.445 0.506 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) ( k-point: 2 -1.091 -1.065 -1.028 -0.986 -0.947 -0.938 -0.930 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.926 -0.903 -0.894 -0.876 -0.874 -0.872 -0.849 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.828 -0.812 -0.799 -0.795 -0.794 -0.765 -0.758 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.750 -0.745 -0.741 -0.741 -0.740 -0.739 -0.738 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.732 -0.724 -0.717 -0.698 -0.695 -0.677 -0.672 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.670 -0.658 -0.657 -0.652 -0.651 -0.633 -0.633 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.626 -0.624 -0.606 -0.605 -0.603 -0.584 -0.579 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.573 -0.557 -0.552 -0.539 -0.532 -0.526 -0.514 (1.000) (1.015) (1.066) (0.375) (0.028) (0.001) (0.000) -0.454 -0.373 -0.280 -0.199 -0.154 0.098 0.124 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.152 0.224 0.277 0.314 0.373 0.499 0.517 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) k-point: 3 -1.005 -0.994 -0.979 -0.962 -0.943 -0.924 -0.908 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.897 -0.867 -0.866 -0.851 -0.844 -0.827 -0.815 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.802 -0.794 -0.779 -0.766 -0.763 -0.761 -0.759 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.752 -0.752 -0.750 -0.749 -0.748 -0.747 -0.744 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.740 -0.735 -0.726 -0.722 -0.715 -0.709 -0.692 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.685 -0.665 -0.662 -0.655 -0.653 -0.635 -0.617 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.610 -0.597 -0.587 -0.587 -0.585 -0.578 -0.561 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.002) -0.559 -0.555 -0.547 -0.545 -0.541 -0.520 -0.461 (1.007) (1.032) (1.018) (0.875) (0.535) (0.000) (0.000) -0.376 -0.279 -0.180 -0.101 -0.043 -0.026 0.044 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.134 0.178 0.210 0.234 0.241 0.292 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) ( k-point: 4 -0.966 -0.965 -0.952 -0.952 -0.929 -0.929 -0.908 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.890 -0.856 -0.850 -0.828 -0.820 -0.808 -0.803 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.799 -0.786 -0.785 -0.784 -0.775 -0.773 -0.770 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.766 -0.763 -0.757 -0.755 -0.749 -0.744 -0.734 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.727 -0.725 -0.709 -0.707 -0.699 -0.697 -0.672 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.672 -0.663 -0.660 -0.632 -0.611 -0.596 -0.595 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.581 -0.577 -0.564 -0.564 -0.551 -0.550 -0.546 (1.000) (1.000) (1.000) (1.000) (1.081) (1.083) (0.979) -0.544 -0.501 -0.497 -0.473 -0.472 -0.461 -0.428 (0.864) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) -0.368 -0.320 -0.299 -0.296 -0.081 -0.076 0.065 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.078 0.100 0.167 (0.000) (0.000) (0.000) ( k-point: 5 -1.043 -1.019 -0.984 -0.944 -0.910 -0.906 -0.897 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.884 -0.872 -0.868 -0.855 -0.843 -0.843 -0.836 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.833 -0.827 -0.826 -0.819 -0.818 -0.803 -0.789 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.783 -0.764 -0.759 -0.747 -0.737 -0.725 -0.714 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.714 -0.708 -0.706 -0.704 -0.695 -0.689 -0.686 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.684 -0.679 -0.668 -0.665 -0.662 -0.654 -0.638 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.633 -0.627 -0.614 -0.613 -0.606 -0.596 -0.595 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.571 -0.561 -0.538 -0.537 -0.517 -0.497 -0.446 (1.000) (1.002) (0.274) (0.208) (0.000) (0.000) (0.000) -0.380 -0.300 -0.208 -0.123 -0.069 0.140 0.164 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.212 0.228 0.269 0.322 0.371 0.408 0.490 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) k-point: 6 -0.973 -0.957 -0.937 -0.918 -0.902 -0.886 -0.885 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.871 -0.869 -0.856 -0.852 -0.845 -0.843 -0.832 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.824 -0.818 -0.813 -0.804 -0.797 -0.796 -0.791 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.782 -0.782 -0.777 -0.765 -0.752 -0.742 -0.737 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.712 -0.707 -0.700 -0.696 -0.691 -0.687 -0.677 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.673 -0.661 -0.661 -0.652 -0.629 -0.624 -0.623 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.616 -0.608 -0.602 -0.596 -0.580 -0.579 -0.571 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.557 -0.542 -0.534 -0.530 -0.488 -0.435 -0.373 (1.015) (0.675) (0.076) (0.008) (0.000) (0.000) (0.000) -0.297 -0.210 -0.108 -0.035 -0.003 0.013 0.078 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.091 0.196 0.215 0.256 0.274 0.357 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) ( k-point: 7 -0.929 -0.929 -0.924 -0.923 -0.915 -0.908 -0.897 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.891 -0.874 -0.874 -0.857 -0.852 -0.835 -0.834 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.820 -0.818 -0.812 -0.811 -0.786 -0.778 -0.777 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.767 -0.766 -0.760 -0.749 -0.743 -0.735 -0.731 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.720 -0.719 -0.706 -0.704 -0.695 -0.688 -0.678 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.669 -0.653 -0.645 -0.621 -0.595 -0.591 -0.591 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.562 -0.557 -0.552 -0.551 -0.546 -0.544 -0.540 (1.001) (1.013) (1.070) (1.080) (0.982) (0.811) (0.437) -0.540 -0.462 -0.453 -0.427 -0.390 -0.343 -0.300 (0.411) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) -0.267 -0.264 -0.230 -0.216 -0.056 -0.043 0.019 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.034 0.113 0.127 (0.000) (0.000) (0.000) ( k-point: 8 -0.951 -0.930 -0.911 -0.901 -0.899 -0.894 -0.887 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.884 -0.878 -0.870 -0.867 -0.864 -0.862 -0.853 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.850 -0.840 -0.839 -0.820 -0.814 -0.800 -0.789 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.784 -0.770 -0.765 -0.759 -0.751 -0.734 -0.696 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.670 -0.666 -0.654 -0.649 -0.637 -0.637 -0.634 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.632 -0.625 -0.624 -0.618 -0.618 -0.614 -0.611 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.609 -0.599 -0.596 -0.595 -0.582 -0.567 -0.559 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.007) -0.538 -0.522 -0.518 -0.464 -0.403 -0.340 -0.274 (0.251) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) -0.201 -0.117 -0.036 -0.023 0.074 0.161 0.217 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.278 0.305 0.362 0.376 0.394 (0.000) (0.000) (0.000) (0.000) (0.000) ( k-point: 9 -0.947 -0.936 -0.932 -0.926 -0.913 -0.912 -0.911 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.906 -0.893 -0.890 -0.889 -0.888 -0.868 -0.868 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.866 -0.863 -0.829 -0.828 -0.813 -0.812 -0.777 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.771 -0.747 -0.739 -0.710 -0.706 -0.692 -0.668 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.665 -0.663 -0.649 -0.647 -0.630 -0.627 -0.617 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.615 -0.612 -0.605 -0.588 -0.580 -0.576 -0.558 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.013) -0.554 -0.554 -0.547 -0.545 -0.539 -0.533 -0.529 (1.044) (1.047) (1.036) (0.913) (0.319) (0.040) (0.006) -0.526 -0.447 -0.400 -0.340 -0.276 -0.234 -0.213 (0.001) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) -0.190 -0.152 -0.121 -0.100 -0.013 0.017 0.079 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.102 0.200 (0.000) (0.000) ( k-point: 10 -0.970 -0.967 -0.953 -0.952 -0.935 -0.933 -0.930 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.927 -0.922 -0.917 -0.905 -0.902 -0.895 -0.892 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.863 -0.861 -0.847 -0.846 -0.824 -0.820 -0.778 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.771 -0.725 -0.717 -0.666 -0.660 -0.640 -0.639 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.618 -0.614 -0.607 -0.606 -0.587 -0.583 -0.567 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.566 -0.558 -0.550 -0.549 -0.548 -0.542 -0.534 (1.000) (1.011) (1.083) (1.079) (1.057) (0.628) (0.061) -0.534 -0.528 -0.528 -0.523 -0.521 -0.506 -0.502 (0.059) (0.003) (0.002) (0.000) (0.000) (0.000) (0.000) -0.398 -0.320 -0.238 -0.157 -0.078 -0.006 0.063 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.126 0.186 0.219 0.241 0.248 0.262 0.302 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) MAX AND MIN OF CHARGE DENSITY 874.8294 0.0000 MAX AND MIN COMPLEX COMPONENT 0.30E-12 -0.38E-12 NUMBER OF UNCONVERGED POTENTIAL COMPONENTS: 804 LARGEST POTENTIAL DIFFERENCE: 0.204642 WITH KINETIC ENERGY: 0.011417 ITERATION NUMBER 3 : --------------------- BAND ENERGY = -11.1889202220 -1.07419248 HXC CORRECTION = 6491.2399270062 -81.72099182 ------------------------------------------------------- KINETIC ENERGY = 469.8390137047 6.66949288 IONIC ENERGY = -6419.3677959053 82.98488044 NONLOCAL ENERGY = -552.9000650276 -9.00757398 HARTREE ENERGY = 3286.5124160707 -81.85189243 EXCHANGE CORRELATION = -95.3340558006 -0.60019942 ------------------------------------------------------- ALPHA TERM = 102.2243847506 0.00000000 EWALD TERM = 2636.7574841220 0.00000000 SMEARING CORRECTION = -0.0014121803 0.00014454 MAGNETIC CORRECTION = 0.0000000000 0.00000000 ------------------------------------------------------- NON-VARIATIONAL ETOT = -572.2693241757 -1.80522024 TOTAL ENERGY = -572.2700302659 -1.80514797 average dvp (Hartree) 0.347854816680030043 Ef err Total E # iter TFW info -0.55998403 0.28111349E+00 -3533.91358267 1 TFW info -0.46662953 0.88297999E-03 -3534.37611056 80 time for potential mixing 199.547047495841980 230 SCFLOOP # H*Psi AFTER ITERATION 3 203.007388710975647 SCFLOOP TIME BEFORE ITERATION 4 MAX AND MIN OF POTENTIAL 3.9542 -0.9829 MAX AND MIN COMPLEX COMPONENT 0.80E-15 -0.96E-15 after 5 iter., residual error = 0.150213E-02 after 5 iter., residual error = 0.215936E-02 after 5 iter., residual error = 0.335290E-02 after 5 iter., residual error = 0.457101E-02 after 5 iter., residual error = 0.267731E-02 after 5 iter., residual error = 0.289510E-02 after 5 iter., residual error = 0.363262E-02 after 5 iter., residual error = 0.555119E-02 after 5 iter., residual error = 0.446294E-02 after 5 iter., residual error = 0.110792E-01 The Fermi level (includes vxc(0)) is -0.48041346 Ry vxc0(1)= -0.62959352 Ry k-point: 1 -0.955 -0.938 -0.896 -0.863 -0.859 -0.855 -0.852 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.849 -0.825 -0.820 -0.817 -0.799 -0.797 -0.795 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.777 -0.757 -0.732 -0.711 -0.708 -0.695 -0.693 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.687 -0.683 -0.682 -0.663 -0.660 -0.660 -0.646 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.632 -0.618 -0.615 -0.613 -0.601 -0.596 -0.590 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.585 -0.585 -0.579 -0.576 -0.569 -0.562 -0.561 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.549 -0.545 -0.535 -0.530 -0.528 -0.512 -0.508 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.505 -0.494 -0.485 -0.476 -0.473 -0.466 -0.455 (1.000) (1.055) (0.859) (0.099) (0.029) (0.001) (0.000) -0.455 -0.408 -0.327 -0.256 -0.201 -0.174 -0.126 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) -0.031 0.104 0.291 0.440 0.559 0.566 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) ( k-point: 2 -0.905 -0.892 -0.860 -0.841 -0.839 -0.832 -0.816 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.812 -0.809 -0.807 -0.782 -0.782 -0.776 -0.752 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.733 -0.725 -0.719 -0.716 -0.713 -0.693 -0.689 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.683 -0.681 -0.670 -0.669 -0.668 -0.667 -0.657 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.655 -0.650 -0.643 -0.632 -0.611 -0.608 -0.607 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.603 -0.589 -0.585 -0.581 -0.579 -0.572 -0.571 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.569 -0.567 -0.552 -0.547 -0.540 -0.538 -0.514 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.504 -0.489 -0.484 -0.479 -0.468 -0.466 -0.460 (1.001) (1.063) (0.742) (0.283) (0.002) (0.000) (0.000) -0.398 -0.315 -0.231 -0.169 -0.136 -0.085 -0.037 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.030 0.165 0.310 0.384 0.436 0.612 0.636 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) k-point: 3 -0.847 -0.847 -0.841 -0.840 -0.821 -0.818 -0.812 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.798 -0.777 -0.776 -0.751 -0.750 -0.735 -0.724 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.721 -0.708 -0.700 -0.698 -0.691 -0.691 -0.688 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.679 -0.676 -0.670 -0.665 -0.664 -0.657 -0.651 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.646 -0.646 -0.630 -0.629 -0.627 -0.623 -0.616 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.614 -0.600 -0.599 -0.591 -0.589 -0.572 -0.550 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.548 -0.539 -0.525 -0.525 -0.516 -0.515 -0.508 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.505 -0.493 -0.492 -0.472 -0.469 -0.460 -0.395 (1.000) (1.068) (1.077) (0.014) (0.004) (0.000) (0.000) -0.311 -0.217 -0.128 -0.071 -0.034 0.017 0.059 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.071 0.109 0.159 0.205 0.321 0.354 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) ( k-point: 4 -0.855 -0.855 -0.849 -0.849 -0.814 -0.812 -0.784 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.783 -0.763 -0.754 -0.741 -0.735 -0.725 -0.720 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.720 -0.717 -0.705 -0.703 -0.702 -0.697 -0.695 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.688 -0.683 -0.682 -0.664 -0.662 -0.656 -0.656 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.642 -0.636 -0.626 -0.623 -0.614 -0.607 -0.595 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.590 -0.574 -0.572 -0.555 -0.547 -0.536 -0.526 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.523 -0.517 -0.505 -0.501 -0.499 -0.497 -0.480 (1.000) (1.000) (1.000) (1.003) (1.009) (1.026) (0.348) -0.479 -0.404 -0.393 -0.384 -0.384 -0.371 -0.325 (0.318) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) -0.262 -0.215 -0.199 -0.185 -0.092 -0.090 0.123 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.162 0.191 0.207 (0.000) (0.000) (0.000) ( k-point: 5 -0.861 -0.848 -0.816 -0.810 -0.803 -0.793 -0.792 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.789 -0.768 -0.767 -0.765 -0.764 -0.757 -0.746 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.742 -0.740 -0.736 -0.732 -0.732 -0.722 -0.707 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.704 -0.686 -0.672 -0.672 -0.664 -0.658 -0.647 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.646 -0.644 -0.629 -0.628 -0.626 -0.622 -0.619 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.617 -0.612 -0.603 -0.603 -0.588 -0.580 -0.574 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.573 -0.558 -0.553 -0.548 -0.543 -0.534 -0.532 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.506 -0.493 -0.481 -0.480 -0.470 -0.442 -0.388 (1.000) (1.069) (0.481) (0.408) (0.004) (0.000) (0.000) -0.319 -0.240 -0.163 -0.115 -0.077 -0.024 0.035 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.092 0.223 0.361 0.365 0.408 0.501 0.539 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) k-point: 6 -0.816 -0.814 -0.809 -0.807 -0.794 -0.790 -0.785 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.785 -0.776 -0.771 -0.757 -0.751 -0.749 -0.734 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.732 -0.730 -0.719 -0.713 -0.710 -0.710 -0.696 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.692 -0.691 -0.678 -0.675 -0.671 -0.664 -0.660 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.638 -0.637 -0.637 -0.624 -0.611 -0.611 -0.605 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.601 -0.597 -0.596 -0.586 -0.567 -0.557 -0.554 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.552 -0.542 -0.531 -0.530 -0.524 -0.521 -0.515 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.493 -0.482 -0.479 -0.465 -0.423 -0.367 -0.302 (1.062) (0.605) (0.256) (0.000) (0.000) (0.000) (0.000) -0.226 -0.143 -0.066 -0.019 0.030 0.079 0.112 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.131 0.184 0.192 0.238 0.281 0.308 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) ( k-point: 7 -0.829 -0.828 -0.821 -0.820 -0.806 -0.804 -0.797 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.794 -0.780 -0.778 -0.763 -0.760 -0.738 -0.734 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.729 -0.725 -0.724 -0.722 -0.698 -0.695 -0.692 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.688 -0.674 -0.672 -0.663 -0.656 -0.648 -0.646 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.635 -0.635 -0.630 -0.629 -0.609 -0.605 -0.600 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.594 -0.585 -0.580 -0.563 -0.541 -0.525 -0.520 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.512 -0.509 -0.503 -0.498 -0.498 -0.494 -0.484 (1.000) (1.000) (1.001) (1.014) (1.018) (1.060) (0.710) -0.483 -0.367 -0.357 -0.326 -0.293 -0.248 -0.197 (0.657) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) -0.147 -0.144 -0.137 -0.119 -0.042 -0.034 0.113 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.136 0.143 0.195 (0.000) (0.000) (0.000) ( k-point: 8 -0.823 -0.816 -0.813 -0.810 -0.810 -0.809 -0.802 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.799 -0.775 -0.774 -0.774 -0.766 -0.751 -0.750 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.748 -0.738 -0.725 -0.724 -0.721 -0.706 -0.697 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.695 -0.680 -0.677 -0.677 -0.661 -0.638 -0.614 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.610 -0.600 -0.594 -0.581 -0.577 -0.577 -0.570 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.566 -0.564 -0.562 -0.562 -0.557 -0.549 -0.548 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.538 -0.528 -0.521 -0.519 -0.519 -0.496 -0.489 (1.000) (1.000) (1.000) (1.000) (1.000) (1.033) (1.069) -0.477 -0.468 -0.447 -0.388 -0.326 -0.261 -0.191 (0.141) (0.002) (0.000) (0.000) (0.000) (0.000) (0.000) -0.117 -0.039 0.032 0.086 0.106 0.118 0.230 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.253 0.364 0.375 0.505 0.521 (0.000) (0.000) (0.000) (0.000) (0.000) ( k-point: 9 -0.839 -0.837 -0.833 -0.831 -0.827 -0.827 -0.824 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.823 -0.793 -0.792 -0.791 -0.791 -0.770 -0.769 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.762 -0.762 -0.727 -0.725 -0.722 -0.721 -0.685 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.679 -0.655 -0.649 -0.628 -0.618 -0.612 -0.604 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.599 -0.591 -0.586 -0.580 -0.571 -0.567 -0.553 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.546 -0.538 -0.537 -0.533 -0.518 -0.515 -0.511 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.508 -0.507 -0.503 -0.492 -0.488 -0.481 -0.456 (1.000) (1.000) (1.001) (1.077) (1.052) (0.413) (0.000) -0.455 -0.327 -0.293 -0.237 -0.178 -0.116 -0.100 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) -0.072 -0.050 -0.016 0.011 0.047 0.074 0.160 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.204 0.270 (0.000) (0.000) ( k-point: 10 -0.866 -0.865 -0.854 -0.853 -0.849 -0.847 -0.843 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.842 -0.820 -0.818 -0.806 -0.803 -0.796 -0.791 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.768 -0.768 -0.750 -0.750 -0.730 -0.727 -0.687 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.681 -0.635 -0.627 -0.588 -0.581 -0.577 -0.575 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.562 -0.557 -0.541 -0.538 -0.531 -0.529 -0.517 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.514 -0.509 -0.501 -0.500 -0.496 -0.492 -0.490 (1.000) (1.000) (1.004) (1.006) (1.035) (1.075) (1.080) -0.487 -0.486 -0.485 -0.468 -0.465 -0.416 -0.402 (0.995) (0.917) (0.864) (0.002) (0.000) (0.000) (0.000) -0.242 -0.196 -0.124 -0.050 0.027 0.100 0.174 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.237 0.307 0.349 0.369 0.371 0.383 0.416 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) MAX AND MIN OF CHARGE DENSITY 952.2846 0.0001 MAX AND MIN COMPLEX COMPONENT 0.33E-12 -0.40E-12 NUMBER OF UNCONVERGED POTENTIAL COMPONENTS: 1424 LARGEST POTENTIAL DIFFERENCE: 1.35663 WITH KINETIC ENERGY: 0.011417 ITERATION NUMBER 4 : --------------------- BAND ENERGY = -3.4782406956 7.71067953 HXC CORRECTION = 6597.9536141629 106.71368716 ------------------------------------------------------- KINETIC ENERGY = 495.5725055332 25.73349183 IONIC ENERGY = -6509.6550211389 -90.28722523 NONLOCAL ENERGY = -587.3493392528 -34.44927423 HARTREE ENERGY = 3390.9041373273 104.39172126 EXCHANGE CORRELATION = -97.5892565018 -2.25520070 ------------------------------------------------------- ALPHA TERM = 102.2243847506 0.00000000 EWALD TERM = 2636.7574841220 0.00000000 SMEARING CORRECTION = -0.0013837641 0.00002842 MAGNETIC CORRECTION = 0.0000000000 0.00000000 ------------------------------------------------------- NON-VARIATIONAL ETOT = -569.1357970424 3.13352713 TOTAL ENERGY = -569.1364889245 3.13354134 average dvp (Hartree) 0.359390028097498870 Ef err Total E # iter TFW info -0.51714835 0.44105087E-01 -3644.57456785 1 TFW info -0.49518777 0.12901949E-04 -3644.60062140 80 time for potential mixing 258.181840777397156 290 SCFLOOP # H*Psi AFTER ITERATION 4 261.642179012298584 SCFLOOP TIME BEFORE ITERATION 5 MAX AND MIN OF POTENTIAL 3.7762 -1.0111 MAX AND MIN COMPLEX COMPONENT 0.93E-15 -0.11E-14 after 5 iter., residual error = 0.320902E-03 after 5 iter., residual error = 0.498238E-03 after 5 iter., residual error = 0.562034E-03 after 5 iter., residual error = 0.708533E-03 after 5 iter., residual error = 0.590836E-03 after 5 iter., residual error = 0.554252E-03 after 5 iter., residual error = 0.586916E-03 after 5 iter., residual error = 0.110575E-02 after 5 iter., residual error = 0.758143E-03 after 5 iter., residual error = 0.130633E-02 The Fermi level (includes vxc(0)) is -0.54106536 Ry vxc0(1)= -0.63847985 Ry k-point: 1 -1.042 -1.024 -0.983 -0.937 -0.922 -0.918 -0.904 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.899 -0.896 -0.894 -0.882 -0.867 -0.865 -0.859 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.841 -0.818 -0.792 -0.776 -0.764 -0.750 -0.750 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.742 -0.738 -0.737 -0.721 -0.719 -0.712 -0.702 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.689 -0.678 -0.661 -0.660 -0.659 -0.650 -0.645 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.641 -0.639 -0.630 -0.629 -0.626 -0.618 -0.609 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.608 -0.599 -0.587 -0.581 -0.579 -0.570 -0.565 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.001) -0.560 -0.559 -0.556 -0.553 -0.550 -0.538 -0.519 (1.007) (1.014) (1.040) (1.079) (1.075) (0.153) (0.000) -0.518 -0.448 -0.366 -0.299 -0.245 -0.082 -0.040 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.057 0.185 0.313 0.393 0.475 0.527 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) ( k-point: 2 -0.991 -0.976 -0.943 -0.909 -0.896 -0.895 -0.878 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.877 -0.869 -0.863 -0.853 -0.852 -0.843 -0.816 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.797 -0.785 -0.777 -0.775 -0.773 -0.742 -0.741 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.739 -0.736 -0.729 -0.729 -0.725 -0.723 -0.723 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.720 -0.706 -0.700 -0.688 -0.673 -0.667 -0.661 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.655 -0.650 -0.648 -0.645 -0.645 -0.627 -0.626 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.621 -0.620 -0.605 -0.598 -0.598 -0.585 -0.580 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.575 -0.556 -0.552 -0.543 -0.535 -0.528 -0.508 (1.000) (1.036) (1.080) (0.563) (0.061) (0.001) (0.000) -0.440 -0.355 -0.267 -0.189 -0.116 -0.033 0.012 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.106 0.224 0.241 0.320 0.367 0.507 0.539 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) k-point: 3 -0.918 -0.917 -0.910 -0.906 -0.894 -0.883 -0.870 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.860 -0.846 -0.846 -0.813 -0.810 -0.797 -0.786 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.778 -0.762 -0.761 -0.746 -0.740 -0.737 -0.735 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.733 -0.731 -0.729 -0.727 -0.724 -0.723 -0.719 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.716 -0.710 -0.703 -0.697 -0.693 -0.693 -0.680 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.671 -0.662 -0.658 -0.652 -0.644 -0.633 -0.615 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.606 -0.594 -0.588 -0.585 -0.582 -0.571 -0.560 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.007) -0.558 -0.556 -0.549 -0.544 -0.543 -0.510 -0.442 (1.022) (1.042) (1.047) (0.699) (0.591) (0.000) (0.000) -0.354 -0.257 -0.159 -0.070 -0.009 -0.004 0.050 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.072 0.117 0.125 0.181 0.244 0.271 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) ( k-point: 4 -0.917 -0.917 -0.908 -0.908 -0.884 -0.883 -0.854 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.850 -0.823 -0.823 -0.794 -0.794 -0.782 -0.775 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.772 -0.768 -0.765 -0.760 -0.756 -0.755 -0.751 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.748 -0.745 -0.736 -0.735 -0.733 -0.725 -0.717 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.712 -0.708 -0.686 -0.684 -0.676 -0.674 -0.660 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.657 -0.634 -0.627 -0.614 -0.605 -0.593 -0.592 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.577 -0.571 -0.566 -0.566 -0.553 -0.551 -0.547 (1.000) (1.000) (1.000) (1.000) (1.070) (1.083) (0.955) -0.546 -0.465 -0.464 -0.453 -0.446 -0.437 -0.386 (0.841) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) -0.323 -0.279 -0.262 -0.254 -0.105 -0.104 0.089 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.094 0.116 0.166 (0.000) (0.000) (0.000) ( k-point: 5 -0.945 -0.932 -0.900 -0.868 -0.867 -0.859 -0.843 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.841 -0.836 -0.835 -0.828 -0.816 -0.809 -0.808 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.806 -0.805 -0.805 -0.799 -0.797 -0.776 -0.766 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.755 -0.743 -0.732 -0.730 -0.720 -0.717 -0.717 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.712 -0.696 -0.693 -0.693 -0.685 -0.680 -0.675 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.671 -0.665 -0.662 -0.658 -0.658 -0.646 -0.628 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.625 -0.617 -0.615 -0.615 -0.603 -0.595 -0.592 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.571 -0.564 -0.540 -0.536 -0.520 -0.491 -0.434 (1.000) (1.001) (0.339) (0.089) (0.000) (0.000) (0.000) -0.364 -0.280 -0.193 -0.113 -0.037 0.018 0.063 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.151 0.261 0.288 0.320 0.359 0.431 0.474 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) k-point: 6 -0.890 -0.885 -0.874 -0.866 -0.857 -0.848 -0.846 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.839 -0.836 -0.828 -0.820 -0.815 -0.813 -0.799 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.795 -0.792 -0.782 -0.777 -0.775 -0.768 -0.758 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.755 -0.750 -0.740 -0.739 -0.732 -0.726 -0.716 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.701 -0.696 -0.692 -0.691 -0.684 -0.678 -0.671 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.667 -0.659 -0.654 -0.640 -0.627 -0.624 -0.613 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.605 -0.602 -0.593 -0.593 -0.579 -0.576 -0.568 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.559 -0.545 -0.532 -0.526 -0.476 -0.418 -0.351 (1.013) (0.746) (0.013) (0.000) (0.000) (0.000) (0.000) -0.272 -0.184 -0.092 -0.006 0.039 0.057 0.086 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.115 0.127 0.168 0.202 0.237 0.285 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) ( k-point: 7 -0.884 -0.883 -0.881 -0.881 -0.870 -0.868 -0.856 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.855 -0.841 -0.839 -0.823 -0.820 -0.805 -0.802 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.796 -0.788 -0.786 -0.782 -0.765 -0.763 -0.753 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.742 -0.733 -0.731 -0.722 -0.717 -0.708 -0.705 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.698 -0.698 -0.695 -0.690 -0.689 -0.680 -0.669 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.659 -0.647 -0.634 -0.620 -0.598 -0.594 -0.588 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.563 -0.557 -0.553 -0.552 -0.546 -0.545 -0.543 (1.001) (1.031) (1.074) (1.079) (0.906) (0.810) (0.562) -0.541 -0.432 -0.423 -0.395 -0.357 -0.310 -0.257 (0.351) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) -0.216 -0.208 -0.205 -0.192 -0.062 -0.059 0.054 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.068 0.111 0.141 (0.000) (0.000) (0.000) ( k-point: 8 -0.888 -0.876 -0.870 -0.866 -0.866 -0.859 -0.856 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.851 -0.845 -0.839 -0.837 -0.833 -0.814 -0.814 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.813 -0.810 -0.792 -0.789 -0.788 -0.782 -0.768 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.762 -0.745 -0.744 -0.732 -0.721 -0.711 -0.671 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.659 -0.652 -0.645 -0.645 -0.643 -0.640 -0.627 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.625 -0.620 -0.614 -0.614 -0.613 -0.605 -0.602 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.601 -0.596 -0.590 -0.581 -0.579 -0.561 -0.559 (1.000) (1.000) (1.000) (1.000) (1.000) (1.004) (1.013) -0.541 -0.521 -0.505 -0.444 -0.381 -0.315 -0.243 (0.406) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) -0.166 -0.082 0.006 0.031 0.091 0.162 0.212 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.251 0.298 0.315 0.432 (0.000) (0.000) (0.000) (0.000) ( k-point: 9 -0.898 -0.894 -0.890 -0.888 -0.882 -0.880 -0.879 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.877 -0.859 -0.859 -0.857 -0.856 -0.834 -0.831 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.827 -0.824 -0.804 -0.804 -0.799 -0.797 -0.748 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.741 -0.720 -0.711 -0.685 -0.682 -0.664 -0.654 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.651 -0.644 -0.637 -0.637 -0.625 -0.624 -0.618 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.617 -0.609 -0.600 -0.587 -0.582 -0.577 -0.559 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.014) -0.555 -0.554 -0.547 -0.544 -0.539 -0.537 -0.534 (1.054) (1.061) (0.974) (0.664) (0.238) (0.109) (0.030) -0.528 -0.399 -0.361 -0.302 -0.239 -0.175 -0.174 (0.001) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) -0.142 -0.109 -0.088 -0.055 0.004 0.034 0.095 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.140 0.208 (0.000) (0.000) ( k-point: 10 -0.924 -0.922 -0.913 -0.912 -0.904 -0.901 -0.898 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.895 -0.887 -0.883 -0.872 -0.869 -0.860 -0.855 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.838 -0.834 -0.832 -0.829 -0.797 -0.794 -0.753 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.747 -0.701 -0.693 -0.649 -0.642 -0.630 -0.628 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.611 -0.608 -0.599 -0.593 -0.585 -0.581 -0.566 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.566 -0.557 -0.554 -0.552 -0.549 -0.543 -0.538 (1.000) (1.027) (1.062) (1.083) (1.045) (0.596) (0.161) -0.537 -0.529 -0.528 -0.523 -0.522 -0.515 -0.512 (0.140) (0.002) (0.001) (0.000) (0.000) (0.000) (0.000) -0.321 -0.266 -0.190 -0.111 -0.034 0.041 0.113 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.179 0.240 0.278 0.300 0.302 0.310 0.347 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) MAX AND MIN OF CHARGE DENSITY 914.2769 0.0000 MAX AND MIN COMPLEX COMPONENT 0.33E-12 -0.39E-12 NUMBER OF UNCONVERGED POTENTIAL COMPONENTS: 390 LARGEST POTENTIAL DIFFERENCE: 0.673036 WITH KINETIC ENERGY: 0.011417 ITERATION NUMBER 5 : --------------------- BAND ENERGY = -8.6824551692 -5.20421447 HXC CORRECTION = 6430.3681316578 ************ ------------------------------------------------------- KINETIC ENERGY = 490.8343352971 -4.73817024 IONIC ENERGY = -6348.8857733313 160.76924781 NONLOCAL ENERGY = -580.9991487928 6.35019046 HARTREE ENERGY = 3225.2777564092 ************ EXCHANGE CORRELATION = -97.2229521799 0.36630432 ------------------------------------------------------- ALPHA TERM = 102.2243847506 0.00000000 EWALD TERM = 2636.7574841220 0.00000000 SMEARING CORRECTION = -0.0022832438 -0.00089948 MAGNETIC CORRECTION = 0.0000000000 0.00000000 ------------------------------------------------------- NON-VARIATIONAL ETOT = -572.0150553470 -2.87925830 TOTAL ENERGY = -572.0161969689 -2.87970804 average dvp (Hartree) 0.358720328307557290 Ef err Total E # iter TFW info -0.55340191 0.22235296E-01 -3485.49279153 1 TFW info -0.54669252 0.22905759E-04 -3485.49725088 80 time for potential mixing 316.829741358757019 350 SCFLOOP # H*Psi AFTER ITERATION 5 320.290078639984131 SCFLOOP TIME BEFORE ITERATION 6 MAX AND MIN OF POTENTIAL 3.7907 -1.0022 MAX AND MIN COMPLEX COMPONENT 0.94E-15 -0.12E-14 after 5 iter., residual error = 0.115640E-04 after 5 iter., residual error = 0.169518E-04 after 5 iter., residual error = 0.267061E-04 after 5 iter., residual error = 0.444093E-04 after 5 iter., residual error = 0.198205E-04 after 5 iter., residual error = 0.208849E-04 after 5 iter., residual error = 0.264070E-04 after 5 iter., residual error = 0.421579E-04 after 5 iter., residual error = 0.283640E-04 after 5 iter., residual error = 0.108355E-03 The Fermi level (includes vxc(0)) is -0.51843592 Ry vxc0(1)= -0.62740189 Ry k-point: 1 -1.028 -1.008 -0.968 -0.923 -0.903 -0.896 -0.884 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.881 -0.877 -0.875 -0.859 -0.849 -0.847 -0.841 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.818 -0.796 -0.774 -0.754 -0.742 -0.728 -0.728 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.720 -0.716 -0.713 -0.698 -0.695 -0.692 -0.681 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.670 -0.657 -0.643 -0.637 -0.634 -0.626 -0.625 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.621 -0.616 -0.608 -0.606 -0.602 -0.595 -0.591 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.584 -0.576 -0.569 -0.563 -0.561 -0.551 -0.541 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.001) -0.536 -0.535 -0.533 -0.530 -0.528 -0.515 -0.499 (1.016) (1.019) (1.042) (1.076) (1.082) (0.128) (0.000) -0.497 -0.432 -0.352 -0.285 -0.231 -0.080 -0.036 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.061 0.190 0.324 0.397 0.489 0.536 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) ( k-point: 2 -0.977 -0.960 -0.927 -0.893 -0.877 -0.872 -0.862 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.856 -0.849 -0.842 -0.834 -0.833 -0.820 -0.799 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.776 -0.763 -0.756 -0.754 -0.754 -0.721 -0.719 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.716 -0.714 -0.706 -0.706 -0.703 -0.702 -0.702 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.698 -0.684 -0.680 -0.665 -0.653 -0.645 -0.642 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.635 -0.628 -0.628 -0.623 -0.621 -0.605 -0.603 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.598 -0.598 -0.583 -0.579 -0.578 -0.566 -0.559 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.552 -0.534 -0.531 -0.519 -0.512 -0.506 -0.488 (1.000) (1.032) (1.062) (0.463) (0.051) (0.001) (0.000) -0.422 -0.339 -0.252 -0.174 -0.102 -0.029 0.016 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.110 0.232 0.251 0.326 0.376 0.486 0.528 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) k-point: 3 -0.901 -0.899 -0.895 -0.887 -0.875 -0.862 -0.851 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.841 -0.825 -0.825 -0.794 -0.790 -0.776 -0.765 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.758 -0.741 -0.739 -0.723 -0.717 -0.714 -0.713 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.712 -0.711 -0.709 -0.706 -0.705 -0.701 -0.699 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.696 -0.688 -0.681 -0.675 -0.675 -0.673 -0.659 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.652 -0.642 -0.638 -0.628 -0.624 -0.609 -0.595 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.587 -0.570 -0.566 -0.562 -0.561 -0.549 -0.538 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.006) -0.536 -0.533 -0.526 -0.523 -0.519 -0.490 -0.424 (1.016) (1.041) (1.038) (0.823) (0.504) (0.000) (0.000) -0.338 -0.242 -0.145 -0.056 0.007 0.011 0.058 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.081 0.124 0.128 0.186 0.247 0.277 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) ( k-point: 4 -0.898 -0.898 -0.888 -0.887 -0.863 -0.862 -0.837 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.833 -0.803 -0.802 -0.774 -0.772 -0.760 -0.754 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.753 -0.744 -0.741 -0.740 -0.734 -0.734 -0.731 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.727 -0.723 -0.715 -0.715 -0.713 -0.706 -0.695 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.691 -0.685 -0.666 -0.665 -0.655 -0.653 -0.639 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.638 -0.613 -0.608 -0.593 -0.583 -0.570 -0.569 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.558 -0.552 -0.544 -0.542 -0.530 -0.529 -0.524 (1.000) (1.000) (1.000) (1.000) (1.076) (1.083) (0.931) -0.523 -0.448 -0.443 -0.432 -0.426 -0.419 -0.369 (0.855) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) -0.308 -0.260 -0.243 -0.236 -0.091 -0.091 0.093 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.108 0.129 0.175 (0.000) (0.000) (0.000) ( k-point: 5 -0.931 -0.915 -0.884 -0.851 -0.848 -0.838 -0.822 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.820 -0.818 -0.813 -0.806 -0.797 -0.790 -0.788 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.787 -0.783 -0.783 -0.779 -0.777 -0.753 -0.746 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.734 -0.722 -0.709 -0.709 -0.702 -0.696 -0.696 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.691 -0.675 -0.672 -0.671 -0.664 -0.658 -0.654 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.651 -0.643 -0.638 -0.637 -0.635 -0.625 -0.607 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.605 -0.594 -0.592 -0.592 -0.582 -0.574 -0.573 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.549 -0.540 -0.517 -0.516 -0.497 -0.471 -0.415 (1.000) (1.002) (0.288) (0.184) (0.000) (0.000) (0.000) -0.345 -0.265 -0.179 -0.099 -0.025 0.022 0.069 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.156 0.269 0.303 0.330 0.371 0.442 0.473 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) k-point: 6 -0.873 -0.867 -0.856 -0.846 -0.837 -0.827 -0.826 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.818 -0.814 -0.809 -0.799 -0.793 -0.792 -0.778 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.775 -0.773 -0.760 -0.756 -0.753 -0.748 -0.739 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.733 -0.731 -0.721 -0.718 -0.714 -0.705 -0.694 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.679 -0.677 -0.670 -0.670 -0.664 -0.658 -0.650 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.643 -0.638 -0.632 -0.619 -0.606 -0.603 -0.593 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.587 -0.578 -0.570 -0.570 -0.558 -0.553 -0.546 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.536 -0.522 -0.509 -0.506 -0.456 -0.399 -0.333 (1.016) (0.733) (0.011) (0.001) (0.000) (0.000) (0.000) -0.255 -0.168 -0.078 0.007 0.056 0.071 0.096 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.124 0.140 0.174 0.205 0.251 0.285 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) ( k-point: 7 -0.864 -0.863 -0.862 -0.860 -0.850 -0.848 -0.836 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.836 -0.821 -0.819 -0.802 -0.799 -0.785 -0.780 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.775 -0.770 -0.764 -0.763 -0.745 -0.744 -0.732 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.719 -0.714 -0.709 -0.701 -0.696 -0.686 -0.684 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.679 -0.679 -0.675 -0.671 -0.667 -0.658 -0.649 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.638 -0.626 -0.613 -0.598 -0.576 -0.573 -0.567 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.541 -0.534 -0.530 -0.530 -0.523 -0.522 -0.520 (1.001) (1.028) (1.079) (1.080) (0.869) (0.751) (0.529) -0.519 -0.412 -0.403 -0.376 -0.339 -0.292 -0.240 (0.456) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) -0.198 -0.193 -0.186 -0.174 -0.048 -0.046 0.069 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.082 0.124 0.154 (0.000) (0.000) (0.000) ( k-point: 8 -0.870 -0.856 -0.850 -0.845 -0.845 -0.837 -0.836 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.828 -0.826 -0.816 -0.814 -0.811 -0.797 -0.795 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.794 -0.793 -0.774 -0.768 -0.767 -0.761 -0.747 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.742 -0.726 -0.722 -0.711 -0.701 -0.691 -0.651 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.635 -0.631 -0.626 -0.626 -0.621 -0.618 -0.604 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.604 -0.597 -0.597 -0.589 -0.589 -0.582 -0.582 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.580 -0.573 -0.568 -0.559 -0.559 -0.539 -0.538 (1.000) (1.000) (1.000) (1.000) (1.000) (1.003) (1.006) -0.518 -0.498 -0.486 -0.425 -0.362 -0.296 -0.226 (0.350) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) -0.149 -0.067 0.020 0.048 0.103 0.171 0.219 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.260 0.311 0.326 0.440 (0.000) (0.000) (0.000) (0.000) ( k-point: 9 -0.879 -0.873 -0.870 -0.868 -0.861 -0.859 -0.858 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.855 -0.837 -0.837 -0.835 -0.834 -0.816 -0.814 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.809 -0.807 -0.784 -0.783 -0.779 -0.777 -0.727 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.721 -0.701 -0.692 -0.663 -0.662 -0.643 -0.630 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.630 -0.621 -0.618 -0.616 -0.605 -0.603 -0.596 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.595 -0.588 -0.580 -0.566 -0.560 -0.554 -0.535 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.025) -0.531 -0.531 -0.525 -0.523 -0.517 -0.512 -0.511 (1.069) (1.071) (1.010) (0.868) (0.308) (0.041) (0.025) -0.506 -0.381 -0.342 -0.284 -0.222 -0.157 -0.157 (0.002) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) -0.124 -0.092 -0.071 -0.040 0.018 0.047 0.108 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.151 0.213 (0.000) (0.000) ( k-point: 10 -0.904 -0.902 -0.892 -0.892 -0.884 -0.881 -0.876 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.873 -0.866 -0.861 -0.850 -0.846 -0.842 -0.837 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.819 -0.815 -0.814 -0.810 -0.777 -0.773 -0.732 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.726 -0.683 -0.676 -0.628 -0.621 -0.607 -0.607 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.589 -0.586 -0.576 -0.572 -0.562 -0.557 -0.545 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.545 -0.535 -0.530 -0.527 -0.527 -0.521 -0.510 (1.000) (1.024) (1.075) (1.063) (1.055) (0.624) (0.015) -0.510 -0.509 -0.508 -0.501 -0.499 -0.494 -0.491 (0.014) (0.009) (0.007) (0.000) (0.000) (0.000) (0.000) -0.305 -0.249 -0.173 -0.095 -0.017 0.057 0.128 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.194 0.255 0.294 0.317 0.319 0.324 0.358 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) MAX AND MIN OF CHARGE DENSITY 903.6047 0.0000 MAX AND MIN COMPLEX COMPONENT 0.33E-12 -0.39E-12 NUMBER OF UNCONVERGED POTENTIAL COMPONENTS: 322 LARGEST POTENTIAL DIFFERENCE: 0.588075 WITH KINETIC ENERGY: 0.011417 ITERATION NUMBER 6 : --------------------- BAND ENERGY = -7.7071321263 0.97532304 HXC CORRECTION = 6436.0077662672 5.63963461 ------------------------------------------------------- KINETIC ENERGY = 488.5243285163 -2.31000678 IONIC ENERGY = -6354.2672785005 -5.38150517 NONLOCAL ENERGY = -577.9719484092 3.02720038 HARTREE ENERGY = 3229.4483008216 4.17054441 EXCHANGE CORRELATION = -96.9955332344 0.22741895 ------------------------------------------------------- ALPHA TERM = 102.2243847506 0.00000000 EWALD TERM = 2636.7574841220 0.00000000 SMEARING CORRECTION = -0.0013711856 0.00091206 MAGNETIC CORRECTION = 0.0000000000 0.00000000 ------------------------------------------------------- NON-VARIATIONAL ETOT = -572.2809475265 -0.26589218 TOTAL ENERGY = -572.2816331193 -0.26543615 average dvp (Hartree) 0.357377879111414498 Ef err Total E # iter TFW info -0.51830138 0.48769042E-02 -3482.87750521 1 TFW info -0.51658361 0.55233869E-05 -3482.87771969 80 time for potential mixing 375.332093715667725 410 SCFLOOP # H*Psi AFTER ITERATION 6 378.792430400848389 SCFLOOP TIME BEFORE ITERATION 7 MAX AND MIN OF POTENTIAL 3.8124 -0.9935 MAX AND MIN COMPLEX COMPONENT 0.10E-14 -0.12E-14 after 5 iter., residual error = 0.229774E-05 after 5 iter., residual error = 0.406124E-05 after 5 iter., residual error = 0.577774E-05 after 5 iter., residual error = 0.812875E-05 after 5 iter., residual error = 0.497450E-05 after 5 iter., residual error = 0.511055E-05 after 5 iter., residual error = 0.632085E-05 after 5 iter., residual error = 0.102467E-04 after 5 iter., residual error = 0.677421E-05 after 5 iter., residual error = 0.236442E-04 The Fermi level (includes vxc(0)) is -0.51015761 Ry vxc0(1)= -0.62904353 Ry k-point: 1 -1.024 -1.002 -0.963 -0.918 -0.897 -0.889 -0.877 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.876 -0.871 -0.869 -0.853 -0.841 -0.839 -0.832 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.811 -0.788 -0.765 -0.746 -0.734 -0.720 -0.720 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.713 -0.708 -0.705 -0.691 -0.688 -0.685 -0.674 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.660 -0.649 -0.635 -0.629 -0.628 -0.618 -0.617 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.613 -0.609 -0.601 -0.597 -0.595 -0.586 -0.584 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.577 -0.567 -0.559 -0.553 -0.553 -0.540 -0.534 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.001) -0.530 -0.527 -0.522 -0.521 -0.521 -0.505 -0.494 (1.004) (1.018) (1.071) (1.083) (1.083) (0.079) (0.000) -0.489 -0.429 -0.351 -0.283 -0.229 -0.093 -0.048 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.051 0.180 0.320 0.389 0.492 0.533 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) ( k-point: 2 -0.973 -0.954 -0.923 -0.888 -0.871 -0.865 -0.856 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.852 -0.842 -0.834 -0.825 -0.824 -0.814 -0.790 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.769 -0.757 -0.748 -0.747 -0.745 -0.714 -0.710 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.706 -0.705 -0.699 -0.698 -0.696 -0.696 -0.695 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.690 -0.676 -0.672 -0.657 -0.646 -0.636 -0.632 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.627 -0.619 -0.619 -0.615 -0.614 -0.597 -0.595 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.591 -0.589 -0.576 -0.570 -0.569 -0.554 -0.553 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.543 -0.525 -0.525 -0.510 -0.503 -0.498 -0.482 (1.000) (1.038) (1.041) (0.391) (0.036) (0.003) (0.000) -0.418 -0.336 -0.250 -0.171 -0.100 -0.041 0.005 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.099 0.223 0.253 0.324 0.372 0.457 0.504 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) k-point: 3 -0.895 -0.895 -0.890 -0.881 -0.868 -0.855 -0.843 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.836 -0.816 -0.816 -0.788 -0.782 -0.769 -0.760 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.750 -0.734 -0.731 -0.716 -0.710 -0.706 -0.705 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.705 -0.704 -0.702 -0.698 -0.697 -0.694 -0.691 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.688 -0.680 -0.674 -0.669 -0.667 -0.667 -0.651 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.643 -0.634 -0.629 -0.621 -0.616 -0.601 -0.585 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.578 -0.563 -0.558 -0.553 -0.552 -0.542 -0.529 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.008) -0.529 -0.525 -0.517 -0.514 -0.512 -0.484 -0.419 (1.009) (1.043) (0.993) (0.773) (0.622) (0.000) (0.000) -0.334 -0.239 -0.143 -0.056 0.010 0.013 0.051 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.078 0.119 0.123 0.183 0.239 0.271 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) ( k-point: 4 -0.892 -0.892 -0.880 -0.880 -0.857 -0.856 -0.830 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.825 -0.795 -0.794 -0.767 -0.765 -0.753 -0.747 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.744 -0.737 -0.733 -0.732 -0.728 -0.727 -0.723 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.719 -0.715 -0.707 -0.706 -0.704 -0.698 -0.687 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.683 -0.678 -0.657 -0.656 -0.647 -0.647 -0.630 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.629 -0.605 -0.601 -0.587 -0.574 -0.562 -0.561 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.547 -0.543 -0.535 -0.533 -0.522 -0.521 -0.516 (1.000) (1.000) (1.000) (1.001) (1.077) (1.080) (0.973) -0.515 -0.441 -0.437 -0.423 -0.420 -0.412 -0.365 (0.880) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) -0.303 -0.256 -0.236 -0.230 -0.090 -0.090 0.088 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.109 0.132 0.172 (0.000) (0.000) (0.000) ( k-point: 5 -0.927 -0.909 -0.879 -0.846 -0.842 -0.830 -0.815 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.814 -0.810 -0.808 -0.800 -0.789 -0.783 -0.780 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.778 -0.776 -0.775 -0.771 -0.770 -0.747 -0.738 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.726 -0.715 -0.704 -0.701 -0.693 -0.685 -0.685 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.683 -0.666 -0.665 -0.663 -0.656 -0.650 -0.645 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.644 -0.638 -0.631 -0.628 -0.627 -0.616 -0.598 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.597 -0.588 -0.583 -0.582 -0.574 -0.565 -0.563 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.542 -0.532 -0.508 -0.508 -0.490 -0.465 -0.409 (1.000) (1.002) (0.256) (0.207) (0.000) (0.000) (0.000) -0.341 -0.261 -0.177 -0.098 -0.027 0.013 0.060 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.147 0.261 0.308 0.329 0.372 0.440 0.459 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) k-point: 6 -0.869 -0.861 -0.850 -0.840 -0.830 -0.820 -0.820 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.810 -0.807 -0.801 -0.793 -0.786 -0.785 -0.772 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.768 -0.764 -0.752 -0.749 -0.747 -0.740 -0.731 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.726 -0.723 -0.715 -0.712 -0.705 -0.696 -0.687 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.671 -0.667 -0.662 -0.662 -0.655 -0.649 -0.642 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.635 -0.630 -0.624 -0.612 -0.596 -0.593 -0.585 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.578 -0.572 -0.562 -0.561 -0.549 -0.547 -0.538 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.527 -0.512 -0.502 -0.498 -0.450 -0.393 -0.327 (1.017) (0.617) (0.025) (0.002) (0.000) (0.000) (0.000) -0.251 -0.165 -0.076 0.007 0.060 0.071 0.094 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.118 0.142 0.169 0.202 0.254 0.273 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) ( k-point: 7 -0.858 -0.858 -0.854 -0.853 -0.844 -0.842 -0.829 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.829 -0.813 -0.812 -0.795 -0.791 -0.777 -0.774 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.766 -0.761 -0.757 -0.756 -0.735 -0.734 -0.726 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.711 -0.708 -0.702 -0.693 -0.687 -0.680 -0.677 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.670 -0.670 -0.668 -0.663 -0.659 -0.650 -0.640 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.629 -0.618 -0.606 -0.590 -0.567 -0.564 -0.559 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.532 -0.526 -0.521 -0.521 -0.516 -0.514 -0.513 (1.002) (1.033) (1.081) (1.083) (0.927) (0.769) (0.645) -0.511 -0.406 -0.395 -0.370 -0.333 -0.287 -0.235 (0.488) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) -0.193 -0.188 -0.179 -0.169 -0.046 -0.045 0.073 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.085 0.125 0.157 (0.000) (0.000) (0.000) ( k-point: 8 -0.865 -0.849 -0.844 -0.839 -0.838 -0.829 -0.828 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.820 -0.819 -0.810 -0.807 -0.807 -0.789 -0.787 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.786 -0.786 -0.768 -0.761 -0.760 -0.752 -0.739 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.734 -0.718 -0.714 -0.703 -0.695 -0.683 -0.643 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.628 -0.623 -0.615 -0.615 -0.613 -0.608 -0.597 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.594 -0.591 -0.587 -0.580 -0.580 -0.577 -0.574 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.573 -0.565 -0.559 -0.552 -0.550 -0.532 -0.529 (1.000) (1.000) (1.000) (1.000) (1.000) (1.001) (1.007) -0.508 -0.490 -0.479 -0.419 -0.356 -0.290 -0.221 (0.259) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) -0.145 -0.064 0.022 0.052 0.102 0.164 0.211 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.256 0.312 0.328 0.438 (0.000) (0.000) (0.000) (0.000) ( k-point: 9 -0.873 -0.867 -0.864 -0.861 -0.853 -0.851 -0.851 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.847 -0.831 -0.830 -0.829 -0.827 -0.808 -0.806 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.802 -0.799 -0.775 -0.774 -0.770 -0.768 -0.721 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.715 -0.693 -0.684 -0.656 -0.654 -0.637 -0.624 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.622 -0.613 -0.609 -0.607 -0.595 -0.594 -0.586 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.586 -0.580 -0.572 -0.558 -0.551 -0.545 -0.526 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.027) -0.523 -0.523 -0.516 -0.514 -0.509 -0.505 -0.502 (1.066) (1.069) (0.945) (0.803) (0.322) (0.091) (0.017) -0.498 -0.376 -0.336 -0.279 -0.216 -0.152 -0.152 (0.002) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) -0.117 -0.087 -0.066 -0.035 0.022 0.049 0.110 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.151 0.208 (0.000) (0.000) ( k-point: 10 -0.898 -0.896 -0.885 -0.884 -0.878 -0.874 -0.868 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.865 -0.860 -0.855 -0.844 -0.840 -0.835 -0.830 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.810 -0.806 -0.804 -0.801 -0.769 -0.766 -0.725 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.719 -0.675 -0.667 -0.621 -0.614 -0.600 -0.599 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.580 -0.576 -0.569 -0.564 -0.555 -0.548 -0.536 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.535 -0.528 -0.522 -0.520 -0.518 -0.513 -0.501 (1.000) (1.016) (1.080) (1.078) (1.049) (0.679) (0.014) -0.501 -0.498 -0.497 -0.496 -0.496 -0.482 -0.478 (0.014) (0.001) (0.001) (0.001) (0.000) (0.000) (0.000) -0.301 -0.243 -0.168 -0.090 -0.012 0.062 0.132 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.197 0.258 0.298 0.321 0.324 0.328 0.358 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) MAX AND MIN OF CHARGE DENSITY 901.7772 0.0000 MAX AND MIN COMPLEX COMPONENT 0.32E-12 -0.38E-12 NUMBER OF UNCONVERGED POTENTIAL COMPONENTS: 216 LARGEST POTENTIAL DIFFERENCE: 0.346724 WITH KINETIC ENERGY: 0.011417 ITERATION NUMBER 7 : --------------------- BAND ENERGY = -6.7765480925 0.93058403 HXC CORRECTION = 6454.2307503644 18.22298410 ------------------------------------------------------- KINETIC ENERGY = 487.2551151015 -1.26921341 IONIC ENERGY = -6371.9424460067 -17.67516751 NONLOCAL ENERGY = -576.3199675517 1.65198086 HARTREE ENERGY = 3246.2072479580 16.75894714 EXCHANGE CORRELATION = -96.8596758441 0.13585739 ------------------------------------------------------- ALPHA TERM = 102.2243847506 0.00000000 EWALD TERM = 2636.7574841220 0.00000000 SMEARING CORRECTION = -0.0012331198 0.00013807 MAGNETIC CORRECTION = 0.0000000000 0.00000000 ------------------------------------------------------- NON-VARIATIONAL ETOT = -572.6784740303 -0.39752650 TOTAL ENERGY = -572.6790905902 -0.39745747 average dvp (Hartree) 0.356716580730507493 Ef err Total E # iter TFW info -0.51061268 0.27868933E-02 -3497.75750211 1 TFW info -0.51005253 0.27707808E-05 -3497.75756655 80 time for potential mixing 433.813560962677002 470 SCFLOOP # H*Psi AFTER ITERATION 7 437.273900985717773 SCFLOOP TIME BEFORE ITERATION 8 MAX AND MIN OF POTENTIAL 3.8197 -0.9897 MAX AND MIN COMPLEX COMPONENT 0.10E-14 -0.12E-14 after 5 iter., residual error = 0.202360E-06 after 5 iter., residual error = 0.373825E-06 after 5 iter., residual error = 0.601096E-06 after 5 iter., residual error = 0.948760E-06 after 5 iter., residual error = 0.427304E-06 after 5 iter., residual error = 0.430805E-06 after 5 iter., residual error = 0.661959E-06 after 5 iter., residual error = 0.104155E-05 after 5 iter., residual error = 0.622178E-06 after 5 iter., residual error = 0.824609E-05 The Fermi level (includes vxc(0)) is -0.50930994 Ry vxc0(1)= -0.63081351 Ry k-point: 1 -1.024 -1.000 -0.962 -0.917 -0.897 -0.887 -0.877 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.876 -0.871 -0.868 -0.852 -0.839 -0.837 -0.832 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.809 -0.786 -0.764 -0.745 -0.733 -0.719 -0.719 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.713 -0.707 -0.704 -0.691 -0.687 -0.685 -0.674 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.660 -0.647 -0.634 -0.628 -0.627 -0.617 -0.615 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.611 -0.609 -0.601 -0.596 -0.593 -0.585 -0.584 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.576 -0.565 -0.558 -0.554 -0.551 -0.538 -0.532 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.001) -0.531 -0.526 -0.521 -0.519 -0.519 -0.503 -0.494 (1.002) (1.019) (1.080) (1.080) (1.078) (0.054) (0.000) -0.489 -0.429 -0.352 -0.283 -0.229 -0.098 -0.054 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.046 0.175 0.316 0.384 0.492 0.530 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) ( k-point: 2 -0.973 -0.953 -0.922 -0.887 -0.871 -0.863 -0.857 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.852 -0.842 -0.832 -0.822 -0.822 -0.814 -0.790 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.769 -0.756 -0.749 -0.745 -0.744 -0.714 -0.710 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.704 -0.703 -0.698 -0.697 -0.697