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 12:10:20 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_kerker 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 -------------------- 3.61702823638916016 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 8 iter., residual error = 1.31956 START GUESS SIZE 865 PROCESSOR GRID 4 x 4 BLOCKSIZE 32 after 8 iter., residual error = 3.22962 START GUESS SIZE 859 PROCESSOR GRID 4 x 4 BLOCKSIZE 32 after 8 iter., residual error = 2.58963 START GUESS SIZE 845 PROCESSOR GRID 4 x 4 BLOCKSIZE 32 after 8 iter., residual error = 4.87260 START GUESS SIZE 867 PROCESSOR GRID 4 x 4 BLOCKSIZE 32 after 8 iter., residual error = 1.89404 START GUESS SIZE 853 PROCESSOR GRID 4 x 4 BLOCKSIZE 32 after 8 iter., residual error = 2.66329 START GUESS SIZE 835 PROCESSOR GRID 4 x 4 BLOCKSIZE 32 after 8 iter., residual error = 4.01389 START GUESS SIZE 835 PROCESSOR GRID 4 x 4 BLOCKSIZE 32 after 8 iter., residual error = 2.48763 START GUESS SIZE 834 PROCESSOR GRID 4 x 4 BLOCKSIZE 32 after 8 iter., residual error = 3.71894 START GUESS SIZE 829 PROCESSOR GRID 4 x 4 BLOCKSIZE 32 after 8 iter., residual error = 4.85566 The Fermi level (includes vxc(0)) is -0.45269629 Ry vxc0(1)= -0.64743745 Ry k-point: 1 -1.207 -1.157 -1.103 -1.047 -1.017 -1.005 -0.978 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.973 -0.967 -0.946 -0.916 -0.887 -0.858 -0.843 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.843 -0.833 -0.811 -0.794 -0.791 -0.790 -0.770 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.767 -0.759 -0.741 -0.733 -0.716 -0.699 -0.698 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.692 -0.682 -0.681 -0.676 -0.672 -0.664 -0.650 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.645 -0.644 -0.638 -0.618 -0.612 -0.609 -0.604 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.590 -0.576 -0.566 -0.563 -0.553 -0.550 -0.546 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.538 -0.529 -0.484 -0.462 -0.448 -0.447 -0.443 (1.000) (1.000) (1.000) (1.076) (0.089) (0.065) (0.007) -0.425 -0.316 -0.302 0.039 0.063 0.142 0.182 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.211 0.312 0.343 0.381 0.462 0.591 0.811 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) k-point: 2 -1.154 -1.107 -1.058 -1.008 -0.979 -0.972 -0.942 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.936 -0.931 -0.911 -0.883 -0.857 -0.840 -0.823 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.823 -0.817 -0.814 -0.790 -0.788 -0.773 -0.769 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.766 -0.760 -0.756 -0.740 -0.729 -0.725 -0.711 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.706 -0.694 -0.684 -0.681 -0.667 -0.657 -0.655 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.645 -0.636 -0.635 -0.625 -0.611 -0.599 -0.589 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.575 -0.570 -0.561 -0.559 -0.555 -0.533 -0.517 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.500 -0.465 -0.452 -0.444 -0.434 -0.407 -0.383 (1.000) (1.067) (0.343) (0.013) (0.000) (0.000) (0.000) -0.288 -0.260 -0.200 -0.113 0.070 0.105 0.133 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.192 0.275 0.304 0.405 0.473 0.531 0.542 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) k-point: 3 -1.064 -1.036 -1.009 -0.984 -0.959 -0.944 -0.913 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.907 -0.890 -0.869 -0.849 -0.836 -0.814 -0.808 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.804 -0.802 -0.795 -0.794 -0.787 -0.783 -0.777 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.774 -0.769 -0.764 -0.749 -0.748 -0.733 -0.728 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.716 -0.709 -0.705 -0.702 -0.684 -0.670 -0.647 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.641 -0.632 -0.625 -0.614 -0.613 -0.592 -0.589 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.576 -0.565 -0.556 -0.552 -0.533 -0.518 -0.510 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.503 -0.465 -0.446 -0.424 -0.407 -0.344 -0.289 (1.000) (1.068) (0.036) (0.000) (0.000) (0.000) (0.000) -0.155 -0.149 -0.039 -0.003 0.113 0.168 0.182 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.225 0.260 0.307 0.358 0.423 0.538 0.618 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) k-point: 4 -1.007 -1.006 -0.977 -0.971 -0.945 -0.931 -0.900 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.887 -0.867 -0.844 -0.842 -0.831 -0.824 -0.817 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.810 -0.804 -0.802 -0.795 -0.788 -0.783 -0.769 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.765 -0.761 -0.754 -0.746 -0.736 -0.727 -0.722 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.701 -0.697 -0.690 -0.685 -0.671 -0.667 -0.653 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.635 -0.629 -0.622 -0.600 -0.595 -0.558 -0.552 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.547 -0.537 -0.505 -0.502 -0.494 -0.480 -0.455 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (0.680) -0.446 -0.424 -0.403 -0.373 -0.361 -0.334 -0.304 (0.032) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) -0.281 -0.260 -0.203 -0.129 0.078 0.113 0.154 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.214 0.269 0.297 0.387 0.444 0.479 0.534 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) k-point: 5 -1.106 -1.060 -1.015 -0.971 -0.955 -0.936 -0.918 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.908 -0.897 -0.895 -0.879 -0.866 -0.863 -0.843 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.833 -0.832 -0.832 -0.815 -0.793 -0.781 -0.776 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.772 -0.769 -0.769 -0.758 -0.745 -0.736 -0.723 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.722 -0.710 -0.693 -0.693 -0.691 -0.684 -0.662 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.659 -0.657 -0.633 -0.632 -0.623 -0.620 -0.612 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.603 -0.582 -0.569 -0.567 -0.567 -0.552 -0.540 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.507 -0.503 -0.487 -0.455 -0.452 -0.443 -0.407 (1.000) (1.000) (1.000) (0.586) (0.338) (0.009) (0.000) -0.345 -0.286 -0.201 -0.042 0.002 0.137 0.169 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.184 0.237 0.299 0.356 0.390 0.479 0.519 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) k-point: 6 -1.028 -0.996 -0.968 -0.943 -0.930 -0.921 -0.899 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.891 -0.891 -0.877 -0.861 -0.860 -0.856 -0.836 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.833 -0.830 -0.821 -0.815 -0.809 -0.798 -0.785 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.781 -0.758 -0.755 -0.750 -0.748 -0.735 -0.735 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.707 -0.701 -0.695 -0.693 -0.676 -0.662 -0.647 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.641 -0.636 -0.624 -0.610 -0.601 -0.586 -0.583 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.582 -0.575 -0.560 -0.541 -0.529 -0.526 -0.504 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.500 -0.476 -0.461 -0.452 -0.420 -0.356 -0.334 (1.000) (1.001) (1.054) (0.337) (0.000) (0.000) (0.000) -0.255 -0.190 -0.036 0.001 0.027 0.037 0.147 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.177 0.226 0.285 0.395 0.434 0.480 0.631 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) k-point: 7 -0.976 -0.972 -0.957 -0.948 -0.933 -0.927 -0.903 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.901 -0.885 -0.878 -0.857 -0.856 -0.849 -0.845 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.820 -0.818 -0.812 -0.800 -0.792 -0.787 -0.773 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.769 -0.748 -0.747 -0.747 -0.742 -0.734 -0.727 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.708 -0.699 -0.695 -0.687 -0.653 -0.648 -0.614 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.600 -0.582 -0.581 -0.567 -0.566 -0.558 -0.540 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.526 -0.501 -0.493 -0.491 -0.478 -0.468 -0.454 (1.000) (1.000) (1.000) (1.000) (1.000) (1.031) (0.482) -0.398 -0.390 -0.385 -0.344 -0.310 -0.291 -0.282 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) -0.248 -0.144 -0.084 0.005 0.025 0.049 0.153 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.258 0.306 0.331 0.430 0.476 0.498 0.578 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) k-point: 8 -0.999 -0.958 -0.956 -0.931 -0.931 -0.920 -0.912 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.907 -0.902 -0.886 -0.886 -0.873 -0.870 -0.849 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.843 -0.842 -0.829 -0.818 -0.805 -0.792 -0.790 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.779 -0.746 -0.729 -0.728 -0.728 -0.697 -0.696 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.692 -0.676 -0.664 -0.656 -0.651 -0.639 -0.636 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.624 -0.620 -0.606 -0.604 -0.583 -0.564 -0.558 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.556 -0.535 -0.525 -0.514 -0.510 -0.492 -0.490 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.483 -0.454 -0.410 -0.402 -0.383 -0.308 -0.264 (1.000) (0.478) (0.000) (0.000) (0.000) (0.000) (0.000) -0.178 -0.110 -0.045 -0.009 0.078 0.159 0.203 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.310 0.330 0.359 0.403 0.424 0.492 0.632 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) k-point: 9 -0.988 -0.976 -0.958 -0.956 -0.940 -0.932 -0.929 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.928 -0.903 -0.903 -0.899 -0.896 -0.862 -0.861 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.857 -0.854 -0.807 -0.802 -0.779 -0.769 -0.757 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.747 -0.738 -0.724 -0.698 -0.694 -0.689 -0.688 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.675 -0.668 -0.648 -0.645 -0.615 -0.609 -0.573 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.573 -0.567 -0.562 -0.542 -0.537 -0.521 -0.504 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.498 -0.498 -0.484 -0.481 -0.470 -0.464 -0.415 (1.000) (1.000) (1.000) (1.000) (1.018) (1.079) (0.000) -0.413 -0.393 -0.351 -0.283 -0.256 -0.232 -0.184 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) -0.173 -0.127 -0.058 0.021 0.105 0.116 0.242 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.317 0.333 0.376 0.453 0.499 0.512 0.630 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) k-point: 10 -1.011 -1.010 -0.978 -0.976 -0.967 -0.964 -0.941 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.938 -0.935 -0.931 -0.899 -0.896 -0.890 -0.889 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.853 -0.849 -0.807 -0.801 -0.766 -0.763 -0.754 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.748 -0.702 -0.694 -0.653 -0.652 -0.641 -0.637 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.605 -0.602 -0.599 -0.571 -0.564 -0.553 -0.539 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.537 -0.517 -0.515 -0.504 -0.502 -0.493 -0.474 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.003) -0.457 -0.441 -0.440 -0.437 -0.436 -0.385 -0.359 (0.862) (0.003) (0.001) (0.000) (0.000) (0.000) (0.000) -0.317 -0.306 -0.180 -0.143 -0.039 -0.004 0.083 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.118 0.187 0.192 0.226 0.254 0.301 0.308 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.342 0.359 0.362 0.486 0.547 0.580 0.591 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) MAX AND MIN OF CHARGE DENSITY 869.0977 0.0755 MAX AND MIN COMPLEX COMPONENT 0.30E-12 -0.34E-12 NUMBER OF UNCONVERGED POTENTIAL COMPONENTS: 1600 LARGEST POTENTIAL DIFFERENCE: 5.15339 WITH KINETIC ENERGY: 0.011417 ITERATION NUMBER 1 : --------------------- BAND ENERGY = -8.6586231452 0.00000000 HXC CORRECTION = 6879.3751916283 0.00000000 ------------------------------------------------------- KINETIC ENERGY = 455.6805027452 0.00000000 IONIC ENERGY = -6811.0163091305 0.00000000 NONLOCAL ENERGY = -532.6980083882 0.00000000 HARTREE ENERGY = 3700.2841699269 0.00000000 EXCHANGE CORRELATION = -94.1346992441 0.00000000 ------------------------------------------------------- ALPHA TERM = 102.2243847506 0.00000000 EWALD TERM = 2636.7574841220 0.00000000 SMEARING CORRECTION = -0.0003784193 0.00000000 MAGNETIC CORRECTION = 0.0000000000 0.00000000 ------------------------------------------------------- NON-VARIATIONAL ETOT = -542.9026644277 0.00000000 TOTAL ENERGY = -542.9028536374 0.00000000 time for potential mixing 82.2152878046035767 90 SCFLOOP # H*Psi AFTER ITERATION 1 85.8300116062164307 SCFLOOP TIME BEFORE ITERATION 2 MAX AND MIN OF POTENTIAL 3.8829 -1.1163 MAX AND MIN COMPLEX COMPONENT 0.32E-15 -0.35E-15 after 3 iter., residual error = 0.349347E-01 after 3 iter., residual error = 0.132800 after 3 iter., residual error = 0.105507 after 3 iter., residual error = 0.116253 after 3 iter., residual error = 0.356079E-01 after 3 iter., residual error = 0.807719E-01 after 3 iter., residual error = 0.150026 after 3 iter., residual error = 0.723434E-01 after 3 iter., residual error = 0.136108 after 3 iter., residual error = 0.204614 The Fermi level (includes vxc(0)) is -0.53274871 Ry vxc0(1)= -0.65961177 Ry k-point: 1 -1.186 -1.148 -1.104 -1.054 -1.007 -1.002 -0.983 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.979 -0.964 -0.944 -0.924 -0.901 -0.901 -0.901 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.875 -0.848 -0.822 -0.804 -0.796 -0.782 -0.773 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.766 -0.765 -0.760 -0.754 -0.748 -0.742 -0.739 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.714 -0.712 -0.694 -0.690 -0.679 -0.674 -0.671 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.662 -0.658 -0.649 -0.646 -0.640 -0.638 -0.635 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.628 -0.610 -0.609 -0.600 -0.597 -0.583 -0.575 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.574 -0.566 -0.549 -0.535 -0.532 -0.525 -0.520 (1.000) (1.000) (1.021) (0.608) (0.319) (0.023) (0.001) -0.480 -0.386 -0.361 -0.047 -0.036 0.047 0.082 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.165 0.274 0.335 0.349 0.436 0.550 0.830 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) k-point: 2 -1.134 -1.099 -1.060 -1.017 -0.977 -0.970 -0.952 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.951 -0.932 -0.913 -0.893 -0.881 -0.880 -0.868 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.848 -0.832 -0.825 -0.804 -0.804 -0.788 -0.784 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.767 -0.766 -0.763 -0.756 -0.753 -0.749 -0.741 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.740 -0.733 -0.729 -0.716 -0.709 -0.688 -0.685 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.680 -0.670 -0.664 -0.659 -0.657 -0.645 -0.642 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.640 -0.633 -0.619 -0.612 -0.609 -0.589 -0.582 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.566 -0.563 -0.554 -0.531 -0.525 -0.501 -0.481 (1.000) (1.000) (1.003) (0.258) (0.029) (0.000) (0.000) -0.383 -0.362 -0.249 -0.182 -0.015 0.084 0.123 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.146 0.242 0.284 0.354 0.424 0.525 0.534 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) k-point: 3 -1.048 -1.028 -1.008 -0.988 -0.967 -0.947 -0.928 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.925 -0.889 -0.875 -0.866 -0.859 -0.844 -0.842 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.819 -0.813 -0.795 -0.792 -0.788 -0.781 -0.781 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.778 -0.776 -0.771 -0.766 -0.762 -0.760 -0.759 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.754 -0.749 -0.733 -0.731 -0.723 -0.715 -0.701 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.697 -0.678 -0.670 -0.656 -0.655 -0.641 -0.621 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.620 -0.612 -0.602 -0.592 -0.585 -0.584 -0.574 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.570 -0.548 -0.531 -0.513 -0.501 -0.469 -0.372 (1.000) (1.032) (0.291) (0.000) (0.000) (0.000) (0.000) -0.195 -0.171 -0.112 -0.067 0.017 0.118 0.134 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.198 0.230 0.262 0.315 0.367 0.468 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) ( k-point: 4 -0.999 -0.999 -0.977 -0.975 -0.956 -0.949 -0.929 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.912 -0.869 -0.865 -0.858 -0.839 -0.831 -0.820 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.816 -0.812 -0.803 -0.803 -0.795 -0.792 -0.786 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.784 -0.776 -0.773 -0.770 -0.762 -0.750 -0.741 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.739 -0.737 -0.728 -0.721 -0.713 -0.711 -0.690 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.688 -0.680 -0.671 -0.644 -0.617 -0.608 -0.596 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.587 -0.581 -0.567 -0.560 -0.553 -0.546 -0.533 (1.000) (1.000) (1.000) (1.000) (1.004) (1.065) (0.452) -0.529 -0.500 -0.480 -0.474 -0.439 -0.404 -0.382 (0.140) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) -0.359 -0.328 -0.292 -0.270 -0.010 0.049 0.084 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.134 0.220 0.235 0.361 (0.000) (0.000) (0.000) (0.000) ( k-point: 5 -1.086 -1.052 -1.016 -0.975 -0.942 -0.935 -0.919 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.910 -0.903 -0.888 -0.875 -0.863 -0.858 -0.856 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.850 -0.848 -0.847 -0.827 -0.822 -0.822 -0.812 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.797 -0.786 -0.779 -0.766 -0.751 -0.736 -0.733 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.721 -0.718 -0.710 -0.709 -0.709 -0.708 -0.702 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.701 -0.689 -0.676 -0.676 -0.664 -0.659 -0.649 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.649 -0.642 -0.627 -0.611 -0.605 -0.604 -0.599 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.577 -0.569 -0.545 -0.535 -0.525 -0.506 -0.454 (1.000) (1.000) (1.071) (0.652) (0.023) (0.000) (0.000) -0.390 -0.316 -0.216 -0.098 -0.051 0.121 0.151 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.183 0.217 0.273 0.346 0.372 0.442 0.491 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) k-point: 6 -1.014 -0.989 -0.966 -0.945 -0.926 -0.916 -0.907 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.891 -0.889 -0.883 -0.872 -0.864 -0.861 -0.850 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.842 -0.837 -0.833 -0.825 -0.818 -0.813 -0.807 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.800 -0.800 -0.795 -0.780 -0.769 -0.747 -0.745 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.734 -0.730 -0.712 -0.709 -0.691 -0.691 -0.684 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.682 -0.675 -0.663 -0.659 -0.644 -0.638 -0.634 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.620 -0.614 -0.607 -0.604 -0.591 -0.584 -0.578 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.567 -0.543 -0.540 -0.532 -0.491 -0.431 -0.378 (1.000) (1.083) (1.033) (0.342) (0.000) (0.000) (0.000) -0.282 -0.220 -0.065 -0.050 -0.007 0.001 0.117 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.149 0.207 0.256 0.342 0.357 0.424 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) ( k-point: 7 -0.964 -0.963 -0.953 -0.947 -0.938 -0.929 -0.916 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.913 -0.892 -0.888 -0.879 -0.875 -0.857 -0.854 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.839 -0.835 -0.828 -0.825 -0.810 -0.795 -0.788 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.787 -0.783 -0.778 -0.764 -0.760 -0.751 -0.749 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.743 -0.742 -0.716 -0.716 -0.695 -0.691 -0.683 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.674 -0.660 -0.658 -0.626 -0.596 -0.589 -0.587 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.571 -0.566 -0.565 -0.557 -0.542 -0.537 -0.500 (1.000) (1.000) (1.000) (1.000) (1.079) (0.843) (0.000) -0.492 -0.457 -0.450 -0.428 -0.338 -0.321 -0.298 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) -0.286 -0.260 -0.159 -0.048 -0.020 -0.009 0.077 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.187 0.213 (0.000) (0.000) ( k-point: 8 -0.987 -0.957 -0.942 -0.925 -0.924 -0.922 -0.909 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.902 -0.899 -0.894 -0.894 -0.881 -0.880 -0.873 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.868 -0.859 -0.857 -0.836 -0.832 -0.813 -0.807 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.791 -0.791 -0.772 -0.771 -0.771 -0.745 -0.715 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.691 -0.688 -0.666 -0.664 -0.654 -0.642 -0.642 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.636 -0.636 -0.630 -0.629 -0.627 -0.625 -0.623 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.618 -0.607 -0.593 -0.592 -0.590 -0.579 -0.567 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.537 -0.534 -0.504 -0.472 -0.417 -0.346 -0.290 (0.861) (0.475) (0.000) (0.000) (0.000) (0.000) (0.000) -0.214 -0.134 -0.059 -0.036 0.054 0.141 0.194 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.288 0.306 0.359 0.382 (0.000) (0.000) (0.000) (0.000) ( k-point: 9 -0.980 -0.968 -0.957 -0.951 -0.937 -0.934 -0.931 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.929 -0.911 -0.910 -0.910 -0.905 -0.889 -0.889 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.887 -0.884 -0.838 -0.835 -0.820 -0.819 -0.795 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.791 -0.761 -0.756 -0.725 -0.722 -0.714 -0.691 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.686 -0.683 -0.660 -0.660 -0.639 -0.639 -0.622 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.618 -0.607 -0.607 -0.593 -0.577 -0.575 -0.575 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.570 -0.557 -0.555 -0.549 -0.544 -0.529 -0.523 (1.000) (1.000) (1.001) (1.027) (1.080) (0.133) (0.010) -0.500 -0.463 -0.414 -0.344 -0.273 -0.256 -0.219 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) -0.205 -0.162 -0.093 -0.018 0.050 0.078 0.136 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.265 (0.000) ( k-point: 10 -1.002 -0.998 -0.974 -0.974 -0.964 -0.960 -0.949 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.947 -0.940 -0.935 -0.926 -0.925 -0.912 -0.911 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.881 -0.878 -0.848 -0.847 -0.839 -0.835 -0.793 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.785 -0.739 -0.729 -0.679 -0.673 -0.659 -0.659 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.626 -0.624 -0.622 -0.615 -0.597 -0.590 -0.573 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.569 -0.559 -0.549 -0.549 -0.548 -0.546 -0.543 (1.000) (1.000) (1.025) (1.028) (1.035) (1.065) (1.082) -0.537 -0.536 -0.531 -0.525 -0.521 -0.487 -0.479 (0.846) (0.769) (0.256) (0.025) (0.003) (0.000) (0.000) -0.422 -0.342 -0.223 -0.174 -0.078 -0.027 0.053 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.102 0.167 0.189 0.222 0.243 0.272 0.284 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) MAX AND MIN OF CHARGE DENSITY 845.0033 0.0055 MAX AND MIN COMPLEX COMPONENT 0.32E-12 -0.36E-12 NUMBER OF UNCONVERGED POTENTIAL COMPONENTS: 1102 LARGEST POTENTIAL DIFFERENCE: 2.18344 WITH KINETIC ENERGY: 0.011417 ITERATION NUMBER 2 : --------------------- BAND ENERGY = -10.1611286346 -1.50250549 HXC CORRECTION = 6642.3439109628 ************ ------------------------------------------------------- KINETIC ENERGY = 462.5829468576 6.90244411 IONIC ENERGY = -6572.0989524331 238.91735670 NONLOCAL ENERGY = -542.9890340219 -10.29102563 HARTREE ENERGY = 3440.6173195342 ************ EXCHANGE CORRELATION = -94.6776013002 -0.54290206 ------------------------------------------------------- ALPHA TERM = 102.2243847506 0.00000000 EWALD TERM = 2636.7574841220 0.00000000 SMEARING CORRECTION = -0.0016042156 -0.00122580 MAGNETIC CORRECTION = 0.0000000000 0.00000000 ------------------------------------------------------- NON-VARIATIONAL ETOT = -567.5842545986 -24.68159017 TOTAL ENERGY = -567.5850567065 -24.68220307 time for potential mixing 115.879661798477173 130 SCFLOOP # H*Psi AFTER ITERATION 2 119.494374752044678 SCFLOOP TIME BEFORE ITERATION 3 MAX AND MIN OF POTENTIAL 3.8306 -1.0901 MAX AND MIN COMPLEX COMPONENT 0.43E-15 -0.43E-15 after 3 iter., residual error = 0.261558E-02 after 3 iter., residual error = 0.103708E-01 after 3 iter., residual error = 0.110617E-01 after 3 iter., residual error = 0.117765E-01 after 3 iter., residual error = 0.301125E-02 after 3 iter., residual error = 0.643816E-02 after 3 iter., residual error = 0.119489E-01 after 3 iter., residual error = 0.450034E-02 after 3 iter., residual error = 0.115192E-01 after 3 iter., residual error = 0.153147E-01 The Fermi level (includes vxc(0)) is -0.54263323 Ry vxc0(1)= -0.64097493 Ry k-point: 1 -1.142 -1.116 -1.075 -1.026 -0.981 -0.973 -0.963 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.955 -0.941 -0.935 -0.916 -0.911 -0.910 -0.895 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.870 -0.845 -0.820 -0.802 -0.789 -0.773 -0.773 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.764 -0.760 -0.760 -0.744 -0.740 -0.738 -0.732 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.713 -0.711 -0.691 -0.680 -0.679 -0.672 -0.672 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.668 -0.654 -0.647 -0.646 -0.643 -0.639 -0.633 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.625 -0.619 -0.606 -0.602 -0.596 -0.592 -0.583 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.574 -0.570 -0.564 -0.550 -0.540 -0.535 -0.525 (1.000) (1.000) (1.002) (1.045) (0.206) (0.023) (0.000) -0.513 -0.441 -0.378 -0.253 -0.179 0.048 0.075 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.172 0.280 0.341 0.383 0.448 0.552 0.875 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) k-point: 2 -1.090 -1.067 -1.032 -0.991 -0.953 -0.943 -0.934 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.929 -0.908 -0.902 -0.892 -0.891 -0.882 -0.859 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.838 -0.821 -0.810 -0.806 -0.801 -0.773 -0.767 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.763 -0.761 -0.759 -0.752 -0.750 -0.744 -0.744 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.741 -0.734 -0.728 -0.711 -0.704 -0.691 -0.691 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.684 -0.673 -0.669 -0.663 -0.662 -0.646 -0.644 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.637 -0.633 -0.619 -0.616 -0.615 -0.603 -0.595 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.593 -0.575 -0.563 -0.541 -0.540 -0.525 -0.505 (1.000) (1.000) (1.003) (0.262) (0.167) (0.000) (0.000) -0.441 -0.378 -0.250 -0.197 -0.099 0.096 0.135 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.154 0.238 0.305 0.343 0.410 0.543 0.550 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) k-point: 3 -1.005 -0.996 -0.983 -0.967 -0.950 -0.932 -0.915 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.901 -0.883 -0.882 -0.858 -0.853 -0.836 -0.820 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.813 -0.802 -0.790 -0.776 -0.771 -0.768 -0.766 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.762 -0.760 -0.760 -0.759 -0.755 -0.753 -0.753 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.750 -0.745 -0.740 -0.737 -0.725 -0.723 -0.705 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.697 -0.683 -0.680 -0.670 -0.665 -0.650 -0.636 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.625 -0.610 -0.606 -0.601 -0.597 -0.584 -0.568 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.568 -0.556 -0.550 -0.546 -0.527 -0.507 -0.430 (1.000) (1.064) (1.038) (0.742) (0.000) (0.000) (0.000) -0.242 -0.205 -0.170 -0.078 -0.041 0.024 0.120 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.196 0.229 0.270 0.300 0.345 0.398 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) ( k-point: 4 -0.969 -0.969 -0.959 -0.959 -0.937 -0.935 -0.916 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.899 -0.869 -0.861 -0.834 -0.829 -0.816 -0.812 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.808 -0.797 -0.793 -0.792 -0.783 -0.782 -0.778 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.777 -0.774 -0.768 -0.765 -0.762 -0.758 -0.749 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.739 -0.738 -0.718 -0.718 -0.712 -0.707 -0.686 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.685 -0.669 -0.669 -0.645 -0.625 -0.610 -0.606 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.594 -0.588 -0.583 -0.580 -0.564 -0.560 -0.538 (1.000) (1.000) (1.000) (1.000) (1.003) (1.017) (0.095) -0.528 -0.504 -0.499 -0.484 -0.473 -0.446 -0.423 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) -0.370 -0.319 -0.304 -0.302 -0.071 -0.024 0.092 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.109 0.197 0.222 (0.000) (0.000) (0.000) ( k-point: 5 -1.043 -1.021 -0.988 -0.949 -0.915 -0.913 -0.902 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.888 -0.879 -0.877 -0.864 -0.857 -0.853 -0.850 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.841 -0.836 -0.836 -0.831 -0.827 -0.811 -0.798 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.792 -0.773 -0.765 -0.758 -0.749 -0.739 -0.739 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.738 -0.723 -0.713 -0.713 -0.709 -0.699 -0.695 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.694 -0.686 -0.683 -0.682 -0.677 -0.670 -0.648 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.645 -0.636 -0.634 -0.631 -0.617 -0.611 -0.610 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.585 -0.578 -0.552 -0.551 -0.525 -0.509 -0.455 (1.000) (1.000) (1.081) (1.067) (0.000) (0.000) (0.000) -0.389 -0.308 -0.208 -0.115 -0.058 0.135 0.162 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.211 0.230 0.279 0.353 0.391 0.435 0.502 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) k-point: 6 -0.973 -0.960 -0.941 -0.924 -0.908 -0.894 -0.890 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.879 -0.879 -0.865 -0.858 -0.854 -0.852 -0.841 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.835 -0.829 -0.822 -0.815 -0.807 -0.805 -0.800 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.788 -0.788 -0.785 -0.775 -0.765 -0.758 -0.746 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.723 -0.720 -0.714 -0.713 -0.707 -0.701 -0.690 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.688 -0.677 -0.675 -0.658 -0.648 -0.646 -0.637 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.624 -0.620 -0.616 -0.612 -0.594 -0.588 -0.585 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.572 -0.556 -0.546 -0.537 -0.498 -0.441 -0.379 (1.000) (1.057) (0.747) (0.059) (0.000) (0.000) (0.000) -0.285 -0.214 -0.088 -0.032 -0.006 0.008 0.109 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.151 0.219 0.249 0.291 0.352 0.410 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) ( k-point: 7 -0.933 -0.933 -0.930 -0.929 -0.921 -0.915 -0.905 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.900 -0.884 -0.883 -0.865 -0.859 -0.846 -0.842 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.834 -0.828 -0.821 -0.818 -0.794 -0.794 -0.790 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.777 -0.771 -0.769 -0.759 -0.756 -0.740 -0.738 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.728 -0.728 -0.722 -0.718 -0.712 -0.705 -0.693 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.682 -0.668 -0.655 -0.636 -0.616 -0.613 -0.603 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.577 -0.568 -0.564 -0.561 -0.552 -0.550 -0.525 (1.000) (1.000) (1.002) (1.009) (1.078) (1.020) (0.000) -0.501 -0.465 -0.451 -0.437 -0.364 -0.314 -0.295 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) -0.268 -0.267 -0.192 -0.058 -0.052 -0.030 0.058 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.130 (0.000) ( k-point: 8 -0.953 -0.936 -0.915 -0.908 -0.905 -0.899 -0.895 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.893 -0.887 -0.877 -0.873 -0.873 -0.871 -0.861 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.858 -0.850 -0.845 -0.829 -0.824 -0.814 -0.800 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.800 -0.781 -0.780 -0.768 -0.756 -0.747 -0.707 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.678 -0.674 -0.665 -0.664 -0.664 -0.663 -0.647 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.645 -0.637 -0.636 -0.630 -0.630 -0.627 -0.619 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.618 -0.614 -0.614 -0.610 -0.596 -0.577 -0.574 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.552 -0.534 -0.518 -0.474 -0.413 -0.346 -0.282 (1.081) (0.014) (0.000) (0.000) (0.000) (0.000) (0.000) -0.207 -0.123 -0.037 -0.026 0.066 0.157 0.217 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.298 0.316 0.385 0.397 (0.000) (0.000) (0.000) (0.000) ( k-point: 9 -0.951 -0.940 -0.939 -0.932 -0.921 -0.919 -0.919 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.914 -0.903 -0.898 -0.898 -0.896 -0.876 -0.875 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.873 -0.869 -0.844 -0.843 -0.831 -0.830 -0.785 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.779 -0.758 -0.749 -0.720 -0.718 -0.697 -0.678 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.673 -0.670 -0.662 -0.659 -0.646 -0.643 -0.638 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.637 -0.625 -0.618 -0.602 -0.601 -0.593 -0.573 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.564 -0.562 -0.561 -0.556 -0.544 -0.543 -0.538 (1.002) (1.006) (1.010) (1.055) (0.517) (0.396) (0.084) -0.533 -0.452 -0.410 -0.346 -0.274 -0.229 -0.215 (0.009) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) -0.190 -0.153 -0.087 -0.032 0.024 0.051 0.104 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.241 (0.000) ( k-point: 10 -0.974 -0.971 -0.961 -0.959 -0.941 -0.939 -0.938 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.935 -0.931 -0.926 -0.911 -0.907 -0.905 -0.900 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.874 -0.872 -0.866 -0.866 -0.835 -0.830 -0.789 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.782 -0.736 -0.728 -0.679 -0.671 -0.649 -0.648 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.631 -0.627 -0.620 -0.618 -0.603 -0.597 -0.585 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.581 -0.566 -0.564 -0.558 -0.556 -0.553 -0.546 (1.000) (1.001) (1.002) (1.034) (1.058) (1.082) (0.757) -0.545 -0.536 -0.535 -0.529 -0.526 -0.522 -0.517 (0.593) (0.044) (0.031) (0.001) (0.000) (0.000) (0.000) -0.401 -0.328 -0.229 -0.163 -0.076 -0.012 0.064 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.121 0.183 0.217 0.249 0.263 0.275 0.299 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) MAX AND MIN OF CHARGE DENSITY 903.1810 0.0005 MAX AND MIN COMPLEX COMPONENT 0.31E-12 -0.36E-12 NUMBER OF UNCONVERGED POTENTIAL COMPONENTS: 742 LARGEST POTENTIAL DIFFERENCE: 0.417377 WITH KINETIC ENERGY: 0.045668 ITERATION NUMBER 3 : --------------------- BAND ENERGY = -11.5927342905 -1.43160566 HXC CORRECTION = 6445.2069154432 ************ ------------------------------------------------------- KINETIC ENERGY = 471.8635785341 9.28063168 IONIC ENERGY = -6373.0120087858 199.08694365 NONLOCAL ENERGY = -555.6512194820 -12.66218546 HARTREE ENERGY = 3241.5997357168 ************ EXCHANGE CORRELATION = -95.5263564203 -0.84875512 ------------------------------------------------------- ALPHA TERM = 102.2243847506 0.00000000 EWALD TERM = 2636.7574841220 0.00000000 SMEARING CORRECTION = -0.0006816780 0.00092254 MAGNETIC CORRECTION = 0.0000000000 0.00000000 ------------------------------------------------------- NON-VARIATIONAL ETOT = -571.7447424035 -4.16048780 TOTAL ENERGY = -571.7450832425 -4.16002654 time for potential mixing 147.937379360198975 170 SCFLOOP # H*Psi AFTER ITERATION 3 151.552095174789429 SCFLOOP TIME BEFORE ITERATION 4 MAX AND MIN OF POTENTIAL 3.8248 -1.0889 MAX AND MIN COMPLEX COMPONENT 0.43E-15 -0.48E-15 after 6 iter., residual error = 0.255789E-03 after 4 iter., residual error = 0.138421E-02 after 5 iter., residual error = 0.112831E-02 after 4 iter., residual error = 0.276215E-02 after 3 iter., residual error = 0.351639E-03 after 3 iter., residual error = 0.909372E-03 after 4 iter., residual error = 0.243842E-02 after 3 iter., residual error = 0.471466E-03 after 4 iter., residual error = 0.116172E-02 after 4 iter., residual error = 0.239462E-02 The Fermi level (includes vxc(0)) is -0.54225752 Ry vxc0(1)= -0.63150276 Ry k-point: 1 -1.133 -1.106 -1.065 -1.017 -0.971 -0.964 -0.954 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.947 -0.932 -0.926 -0.907 -0.900 -0.900 -0.886 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.861 -0.836 -0.811 -0.792 -0.780 -0.765 -0.765 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.756 -0.752 -0.751 -0.736 -0.732 -0.730 -0.724 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.704 -0.702 -0.682 -0.671 -0.670 -0.662 -0.662 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.659 -0.646 -0.639 -0.637 -0.635 -0.631 -0.625 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.617 -0.610 -0.597 -0.594 -0.588 -0.584 -0.574 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.567 -0.565 -0.561 -0.558 -0.553 -0.541 -0.527 (1.000) (1.001) (1.010) (1.028) (1.081) (0.314) (0.000) -0.518 -0.467 -0.385 -0.311 -0.285 0.053 0.076 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.176 0.277 0.325 0.392 0.452 0.531 0.882 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) k-point: 2 -1.081 -1.058 -1.022 -0.981 -0.943 -0.934 -0.926 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.921 -0.899 -0.893 -0.882 -0.881 -0.873 -0.850 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.829 -0.812 -0.801 -0.797 -0.794 -0.764 -0.758 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.753 -0.752 -0.750 -0.743 -0.741 -0.737 -0.737 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.733 -0.725 -0.720 -0.702 -0.696 -0.682 -0.681 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.675 -0.664 -0.661 -0.654 -0.654 -0.637 -0.636 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.628 -0.626 -0.610 -0.609 -0.607 -0.594 -0.586 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.584 -0.565 -0.555 -0.547 -0.537 -0.526 -0.517 (1.000) (1.001) (1.062) (0.860) (0.075) (0.000) (0.000) -0.455 -0.372 -0.277 -0.200 -0.147 0.101 0.129 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.160 0.230 0.297 0.325 0.385 0.522 0.532 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) k-point: 3 -0.996 -0.987 -0.973 -0.958 -0.941 -0.923 -0.906 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.893 -0.873 -0.872 -0.850 -0.844 -0.827 -0.812 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.804 -0.793 -0.781 -0.767 -0.763 -0.760 -0.757 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.753 -0.752 -0.751 -0.750 -0.747 -0.745 -0.744 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.742 -0.737 -0.731 -0.728 -0.716 -0.714 -0.696 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.688 -0.673 -0.670 -0.661 -0.657 -0.641 -0.627 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.616 -0.601 -0.596 -0.593 -0.589 -0.577 -0.570 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.561 -0.558 -0.556 -0.546 -0.543 -0.522 -0.462 (1.008) (1.025) (1.050) (0.790) (0.463) (0.000) (0.000) -0.374 -0.274 -0.179 -0.096 -0.044 -0.024 0.072 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.172 0.187 0.228 0.253 0.263 0.309 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) ( k-point: 4 -0.961 -0.961 -0.949 -0.949 -0.928 -0.926 -0.906 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.890 -0.859 -0.852 -0.825 -0.820 -0.807 -0.803 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.799 -0.787 -0.784 -0.783 -0.774 -0.774 -0.770 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.768 -0.766 -0.759 -0.757 -0.752 -0.750 -0.740 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.730 -0.729 -0.709 -0.709 -0.703 -0.699 -0.677 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.676 -0.660 -0.660 -0.636 -0.617 -0.601 -0.600 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.589 -0.581 -0.573 -0.571 -0.555 -0.554 -0.547 (1.000) (1.000) (1.000) (1.000) (1.062) (1.073) (0.902) -0.546 -0.501 -0.497 -0.477 -0.473 -0.463 -0.427 (0.766) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) -0.366 -0.319 -0.300 -0.295 -0.087 -0.079 0.081 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.095 0.170 0.204 (0.000) (0.000) (0.000) ( k-point: 5 -1.034 -1.011 -0.978 -0.939 -0.906 -0.903 -0.893 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.880 -0.870 -0.867 -0.855 -0.847 -0.844 -0.840 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.833 -0.826 -0.826 -0.823 -0.820 -0.802 -0.789 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.783 -0.765 -0.757 -0.749 -0.740 -0.729 -0.728 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.728 -0.713 -0.705 -0.705 -0.700 -0.691 -0.687 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.685 -0.679 -0.673 -0.672 -0.668 -0.661 -0.639 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.636 -0.626 -0.624 -0.624 -0.608 -0.601 -0.601 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.576 -0.569 -0.543 -0.543 -0.518 -0.500 -0.447 (1.000) (1.000) (0.507) (0.433) (0.000) (0.000) (0.000) -0.381 -0.300 -0.205 -0.117 -0.060 0.143 0.168 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.220 0.236 0.281 0.347 0.392 0.427 0.504 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) k-point: 6 -0.964 -0.950 -0.932 -0.914 -0.899 -0.885 -0.881 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.870 -0.869 -0.856 -0.850 -0.845 -0.843 -0.831 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.826 -0.820 -0.813 -0.806 -0.798 -0.796 -0.791 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.779 -0.779 -0.777 -0.766 -0.756 -0.748 -0.738 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.714 -0.710 -0.705 -0.705 -0.698 -0.693 -0.681 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.678 -0.668 -0.666 -0.651 -0.638 -0.635 -0.628 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.616 -0.611 -0.606 -0.602 -0.585 -0.581 -0.576 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.564 -0.548 -0.538 -0.531 -0.490 -0.436 -0.373 (1.002) (0.915) (0.114) (0.003) (0.000) (0.000) (0.000) -0.290 -0.208 -0.097 -0.027 0.000 0.016 0.100 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.129 0.225 0.227 0.279 0.344 0.396 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) ( k-point: 7 -0.924 -0.924 -0.920 -0.920 -0.912 -0.906 -0.896 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.890 -0.875 -0.874 -0.856 -0.850 -0.837 -0.833 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.824 -0.819 -0.812 -0.810 -0.785 -0.784 -0.782 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.767 -0.763 -0.760 -0.750 -0.746 -0.732 -0.729 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.720 -0.720 -0.713 -0.709 -0.703 -0.696 -0.684 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.673 -0.659 -0.647 -0.627 -0.606 -0.603 -0.598 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.569 -0.560 -0.556 -0.556 -0.546 -0.543 -0.542 (1.000) (1.014) (1.048) (1.052) (0.816) (0.520) (0.368) -0.538 -0.460 -0.454 -0.429 -0.389 -0.332 -0.297 (0.094) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) -0.262 -0.259 -0.227 -0.174 -0.059 -0.041 0.034 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.067 (0.000) ( k-point: 8 -0.945 -0.926 -0.907 -0.899 -0.896 -0.891 -0.886 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.884 -0.877 -0.868 -0.864 -0.864 -0.864 -0.851 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.850 -0.841 -0.837 -0.820 -0.815 -0.804 -0.791 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.790 -0.771 -0.770 -0.759 -0.748 -0.738 -0.698 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.669 -0.666 -0.656 -0.653 -0.653 -0.653 -0.638 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.636 -0.628 -0.628 -0.621 -0.621 -0.618 -0.611 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.610 -0.604 -0.604 -0.602 -0.587 -0.569 -0.566 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.001) -0.543 -0.525 -0.516 -0.466 -0.404 -0.340 -0.274 (0.521) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) -0.199 -0.114 -0.029 -0.019 0.075 0.165 0.224 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.303 0.321 0.389 0.401 (0.000) (0.000) (0.000) (0.000) ( k-point: 9 -0.942 -0.932 -0.930 -0.923 -0.912 -0.910 -0.910 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.905 -0.894 -0.889 -0.888 -0.888 -0.867 -0.867 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.864 -0.861 -0.834 -0.833 -0.821 -0.820 -0.777 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.770 -0.749 -0.740 -0.711 -0.709 -0.689 -0.669 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.664 -0.662 -0.652 -0.650 -0.637 -0.633 -0.628 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.627 -0.617 -0.609 -0.594 -0.591 -0.584 -0.565 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.001) -0.556 -0.555 -0.552 -0.548 -0.540 -0.536 -0.535 (1.055) (1.071) (1.083) (0.944) (0.204) (0.042) (0.037) -0.528 -0.445 -0.401 -0.340 -0.275 -0.227 -0.211 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) -0.187 -0.148 -0.100 -0.091 0.002 0.021 0.104 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.201 (0.000) ( k-point: 10 -0.965 -0.962 -0.951 -0.950 -0.933 -0.930 -0.929 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.926 -0.922 -0.916 -0.903 -0.899 -0.896 -0.891 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.864 -0.863 -0.856 -0.856 -0.826 -0.821 -0.780 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.773 -0.727 -0.719 -0.670 -0.663 -0.641 -0.640 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.622 -0.618 -0.611 -0.609 -0.594 -0.588 -0.575 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.572 -0.559 -0.559 -0.555 -0.550 -0.545 -0.538 (1.000) (1.019) (1.024) (1.067) (1.033) (0.714) (0.114) -0.538 -0.529 -0.528 -0.522 -0.521 -0.519 -0.516 (0.092) (0.001) (0.001) (0.000) (0.000) (0.000) (0.000) -0.393 -0.318 -0.237 -0.155 -0.076 -0.004 0.067 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.130 0.191 0.225 0.252 0.260 0.273 0.307 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) MAX AND MIN OF CHARGE DENSITY 899.7803 0.0001 MAX AND MIN COMPLEX COMPONENT 0.31E-12 -0.35E-12 NUMBER OF UNCONVERGED POTENTIAL COMPONENTS: 780 LARGEST POTENTIAL DIFFERENCE: 0.731384 WITH KINETIC ENERGY: 0.011417 ITERATION NUMBER 4 : --------------------- BAND ENERGY = -11.6796141154 -0.08687982 HXC CORRECTION = 6417.7428199014 -27.46409554 ------------------------------------------------------- KINETIC ENERGY = 472.1324496652 0.26887113 IONIC ENERGY = -6345.5633178346 27.44869095 NONLOCAL ENERGY = -555.9915658474 -0.34034637 HARTREE ENERGY = 3214.9456350442 -26.65410067 EXCHANGE CORRELATION = -95.5550312115 -0.02867479 ------------------------------------------------------- ALPHA TERM = 102.2243847506 0.00000000 EWALD TERM = 2636.7574841220 0.00000000 SMEARING CORRECTION = -0.0020371245 -0.00135545 MAGNETIC CORRECTION = 0.0000000000 0.00000000 ------------------------------------------------------- NON-VARIATIONAL ETOT = -571.0509798737 0.69376253 TOTAL ENERGY = -571.0519984360 0.69308481 time for potential mixing 187.423588633537292 220 SCFLOOP # H*Psi AFTER ITERATION 4 191.038303613662720 SCFLOOP TIME BEFORE ITERATION 5 MAX AND MIN OF POTENTIAL 3.8762 -1.1025 MAX AND MIN COMPLEX COMPONENT 0.47E-15 -0.50E-15 after 3 iter., residual error = 0.812420E-03 after 3 iter., residual error = 0.121533E-02 after 3 iter., residual error = 0.138278E-02 after 3 iter., residual error = 0.144494E-02 after 3 iter., residual error = 0.112596E-02 after 3 iter., residual error = 0.150009E-02 after 3 iter., residual error = 0.248587E-02 after 3 iter., residual error = 0.165407E-02 after 3 iter., residual error = 0.176588E-02 after 4 iter., residual error = 0.190524E-02 The Fermi level (includes vxc(0)) is -0.52861599 Ry vxc0(1)= -0.62981413 Ry k-point: 1 -1.110 -1.101 -1.053 -1.011 -0.972 -0.965 -0.953 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.951 -0.950 -0.934 -0.919 -0.906 -0.900 -0.896 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.868 -0.855 -0.830 -0.806 -0.789 -0.785 -0.782 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.782 -0.770 -0.735 -0.734 -0.729 -0.727 -0.724 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.724 -0.709 -0.698 -0.695 -0.690 -0.678 -0.676 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.672 -0.664 -0.653 -0.653 -0.652 -0.642 -0.637 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.621 -0.616 -0.609 -0.607 -0.603 -0.600 -0.585 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.576 -0.559 -0.556 -0.554 -0.544 -0.514 -0.511 (1.000) (1.000) (1.000) (1.000) (1.030) (0.000) (0.000) -0.484 -0.461 -0.382 -0.328 -0.282 0.049 0.069 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.170 0.278 0.333 0.415 0.452 0.529 0.913 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) k-point: 2 -1.059 -1.052 -1.010 -0.976 -0.945 -0.940 -0.933 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.920 -0.915 -0.910 -0.895 -0.880 -0.863 -0.859 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.837 -0.829 -0.810 -0.807 -0.805 -0.787 -0.782 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.780 -0.761 -0.760 -0.757 -0.749 -0.744 -0.739 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.739 -0.724 -0.717 -0.705 -0.704 -0.695 -0.694 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.688 -0.679 -0.672 -0.671 -0.657 -0.656 -0.652 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.649 -0.632 -0.628 -0.616 -0.607 -0.596 -0.591 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.580 -0.576 -0.565 -0.541 -0.529 -0.503 -0.489 (1.000) (1.000) (1.000) (1.075) (0.466) (0.000) (0.000) -0.452 -0.372 -0.282 -0.214 -0.140 0.097 0.120 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.178 0.223 0.309 0.319 0.373 0.520 0.539 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) k-point: 3 -0.985 -0.985 -0.960 -0.956 -0.936 -0.925 -0.917 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.909 -0.889 -0.869 -0.862 -0.850 -0.826 -0.824 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.810 -0.806 -0.799 -0.793 -0.782 -0.776 -0.772 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.771 -0.769 -0.764 -0.764 -0.746 -0.743 -0.738 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.728 -0.723 -0.721 -0.714 -0.713 -0.711 -0.706 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.705 -0.697 -0.689 -0.682 -0.668 -0.656 -0.643 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.641 -0.639 -0.627 -0.612 -0.601 -0.589 -0.573 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.563 -0.557 -0.538 -0.518 -0.517 -0.497 -0.460 (1.000) (1.000) (1.081) (0.007) (0.003) (0.000) (0.000) -0.377 -0.279 -0.181 -0.088 -0.053 -0.050 0.062 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.127 0.179 0.226 0.248 0.264 0.294 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) ( k-point: 4 -0.964 -0.963 -0.959 -0.959 -0.914 -0.911 -0.898 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.897 -0.875 -0.855 -0.843 -0.841 -0.821 -0.820 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.813 -0.809 -0.803 -0.801 -0.787 -0.784 -0.783 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.780 -0.765 -0.760 -0.759 -0.752 -0.736 -0.735 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.724 -0.724 -0.715 -0.708 -0.707 -0.703 -0.685 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.671 -0.665 -0.664 -0.652 -0.645 -0.638 -0.629 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.606 -0.600 -0.591 -0.577 -0.558 -0.554 -0.534 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (0.913) -0.527 -0.501 -0.501 -0.473 -0.471 -0.427 -0.426 (0.264) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) -0.369 -0.331 -0.305 -0.265 -0.128 -0.126 0.080 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.103 0.159 0.184 (0.000) (0.000) (0.000) ( k-point: 5 -1.013 -1.007 -0.965 -0.934 -0.910 -0.908 -0.897 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.897 -0.894 -0.869 -0.863 -0.863 -0.851 -0.850 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.835 -0.833 -0.813 -0.807 -0.805 -0.798 -0.796 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.792 -0.785 -0.782 -0.775 -0.761 -0.761 -0.747 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.742 -0.732 -0.722 -0.717 -0.717 -0.711 -0.702 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.697 -0.688 -0.679 -0.671 -0.670 -0.662 -0.648 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.644 -0.643 -0.629 -0.621 -0.619 -0.611 -0.585 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.581 -0.567 -0.547 -0.545 -0.499 -0.485 -0.445 (1.000) (1.000) (1.009) (1.027) (0.000) (0.000) (0.000) -0.379 -0.299 -0.210 -0.133 -0.054 0.140 0.163 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.238 0.238 0.277 0.334 0.402 0.418 0.501 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) k-point: 6 -0.952 -0.951 -0.923 -0.917 -0.904 -0.893 -0.887 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.887 -0.878 -0.869 -0.859 -0.846 -0.839 -0.836 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.827 -0.825 -0.812 -0.810 -0.798 -0.796 -0.794 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.782 -0.779 -0.779 -0.775 -0.771 -0.754 -0.746 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.742 -0.728 -0.728 -0.722 -0.712 -0.711 -0.705 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.705 -0.676 -0.670 -0.667 -0.651 -0.650 -0.648 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.629 -0.613 -0.611 -0.610 -0.595 -0.581 -0.572 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.555 -0.536 -0.533 -0.495 -0.493 -0.436 -0.372 (1.000) (1.033) (0.833) (0.000) (0.000) (0.000) (0.000) -0.293 -0.209 -0.108 -0.021 -0.006 0.005 0.093 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.112 0.211 0.226 0.267 0.333 0.381 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) ( k-point: 7 -0.936 -0.935 -0.930 -0.930 -0.898 -0.898 -0.893 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.892 -0.877 -0.869 -0.867 -0.865 -0.838 -0.837 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.829 -0.828 -0.819 -0.813 -0.798 -0.795 -0.790 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.787 -0.768 -0.766 -0.762 -0.759 -0.744 -0.736 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.728 -0.727 -0.711 -0.710 -0.702 -0.701 -0.686 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.681 -0.668 -0.667 -0.653 -0.646 -0.622 -0.620 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.600 -0.587 -0.571 -0.561 -0.532 -0.525 -0.509 (1.000) (1.000) (1.000) (1.000) (0.733) (0.119) (0.000) -0.505 -0.467 -0.461 -0.415 -0.393 -0.332 -0.293 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) -0.261 -0.241 -0.233 -0.214 -0.093 -0.073 0.037 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.062 (0.000) ( k-point: 8 -0.937 -0.934 -0.913 -0.913 -0.905 -0.905 -0.901 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.900 -0.887 -0.872 -0.857 -0.856 -0.852 -0.846 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.844 -0.844 -0.824 -0.817 -0.816 -0.805 -0.805 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.799 -0.787 -0.772 -0.750 -0.745 -0.730 -0.730 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.711 -0.707 -0.707 -0.703 -0.683 -0.681 -0.659 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.659 -0.650 -0.645 -0.640 -0.624 -0.617 -0.617 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.605 -0.602 -0.585 -0.581 -0.579 -0.554 -0.547 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.011) -0.536 -0.529 -0.487 -0.470 -0.407 -0.341 -0.272 (1.021) (0.465) (0.000) (0.000) (0.000) (0.000) (0.000) -0.197 -0.114 -0.020 -0.014 0.073 0.169 0.238 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.296 0.320 0.398 0.405 (0.000) (0.000) (0.000) (0.000) ( k-point: 9 -0.943 -0.943 -0.933 -0.933 -0.929 -0.929 -0.917 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.917 -0.891 -0.886 -0.877 -0.875 -0.868 -0.866 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.865 -0.863 -0.834 -0.831 -0.827 -0.826 -0.784 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.778 -0.756 -0.744 -0.720 -0.711 -0.711 -0.709 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.686 -0.684 -0.676 -0.675 -0.664 -0.663 -0.643 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.639 -0.630 -0.622 -0.605 -0.605 -0.589 -0.588 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.574 -0.566 -0.555 -0.538 -0.524 -0.507 -0.501 (1.000) (1.000) (1.000) (1.078) (0.083) (0.000) (0.000) -0.493 -0.433 -0.409 -0.342 -0.278 -0.213 -0.212 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) -0.194 -0.146 -0.118 -0.092 -0.027 0.011 0.110 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.178 (0.000) ( k-point: 10 -0.971 -0.971 -0.958 -0.958 -0.940 -0.940 -0.940 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.940 -0.917 -0.914 -0.904 -0.904 -0.883 -0.881 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.872 -0.867 -0.863 -0.857 -0.825 -0.823 -0.788 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.781 -0.740 -0.731 -0.688 -0.675 -0.674 -0.672 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.653 -0.649 -0.626 -0.622 -0.608 -0.605 -0.602 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.598 -0.589 -0.588 -0.576 -0.570 -0.549 -0.545 (1.000) (1.000) (1.000) (1.000) (1.000) (1.004) (1.021) -0.535 -0.523 -0.514 -0.513 -0.511 -0.476 -0.468 (0.972) (0.061) (0.000) (0.000) (0.000) (0.000) (0.000) -0.381 -0.321 -0.238 -0.157 -0.077 -0.003 0.068 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.133 0.193 0.241 0.260 0.276 0.280 0.319 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) MAX AND MIN OF CHARGE DENSITY 953.5417 0.0000 MAX AND MIN COMPLEX COMPONENT 0.32E-12 -0.37E-12 NUMBER OF UNCONVERGED POTENTIAL COMPONENTS: 1138 LARGEST POTENTIAL DIFFERENCE: 3.54975 WITH KINETIC ENERGY: 0.011417 ITERATION NUMBER 5 : --------------------- BAND ENERGY = -12.6344816936 -0.95486758 HXC CORRECTION = 6203.3250608112 ************ ------------------------------------------------------- KINETIC ENERGY = 475.2888515016 3.15640184 IONIC ENERGY = -6131.0527318215 214.51058601 NONLOCAL ENERGY = -560.1956621850 -4.20409634 HARTREE ENERGY = 3020.9863397687 ************ EXCHANGE CORRELATION = -95.9863891306 -0.43135792 ------------------------------------------------------- ALPHA TERM = 102.2243847506 0.00000000 EWALD TERM = 2636.7574841220 0.00000000 SMEARING CORRECTION = -0.0006030018 0.00143412 MAGNETIC CORRECTION = 0.0000000000 0.00000000 ------------------------------------------------------- NON-VARIATIONAL ETOT = -551.9780244950 19.07295538 TOTAL ENERGY = -551.9783259958 19.07367244 time for potential mixing 220.087872624397278 261 SCFLOOP # H*Psi AFTER ITERATION 5 223.702588915824890 SCFLOOP TIME BEFORE ITERATION 6 MAX AND MIN OF POTENTIAL 3.9961 -1.1776 MAX AND MIN COMPLEX COMPONENT 0.51E-15 -0.51E-15 after 3 iter., residual error = 0.153072E-02 after 3 iter., residual error = 0.216408E-02 after 3 iter., residual error = 0.253232E-02 after 3 iter., residual error = 0.248108E-02 after 3 iter., residual error = 0.218348E-02 after 3 iter., residual error = 0.291163E-02 after 3 iter., residual error = 0.416095E-02 after 3 iter., residual error = 0.358309E-02 after 3 iter., residual error = 0.371801E-02 after 6 iter., residual error = 0.717951E-02 The Fermi level (includes vxc(0)) is -0.47438743 Ry vxc0(1)= -0.62817479 Ry k-point: 1 -1.119 -1.118 -1.034 -1.029 -1.028 -1.028 -1.025 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -1.006 -0.956 -0.939 -0.939 -0.921 -0.877 -0.862 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.862 -0.856 -0.855 -0.846 -0.844 -0.839 -0.807 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.807 -0.795 -0.795 -0.787 -0.767 -0.749 -0.747 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.741 -0.741 -0.714 -0.707 -0.706 -0.696 -0.692 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.662 -0.660 -0.639 -0.638 -0.635 -0.626 -0.615 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.590 -0.588 -0.586 -0.569 -0.561 -0.552 -0.535 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.520 -0.509 -0.509 -0.490 -0.484 -0.451 -0.451 (1.000) (1.000) (1.000) (1.032) (1.079) (0.000) (0.000) -0.414 -0.403 -0.382 -0.338 -0.249 0.044 0.062 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.162 0.272 0.347 0.439 0.460 0.533 0.945 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) k-point: 2 -1.073 -1.072 -1.018 -1.018 -0.989 -0.981 -0.981 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.974 -0.932 -0.910 -0.902 -0.892 -0.879 -0.878 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.857 -0.854 -0.853 -0.842 -0.836 -0.822 -0.822 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.813 -0.808 -0.803 -0.764 -0.760 -0.755 -0.750 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.735 -0.735 -0.733 -0.728 -0.709 -0.707 -0.695 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.672 -0.666 -0.660 -0.657 -0.627 -0.624 -0.618 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.616 -0.603 -0.588 -0.580 -0.575 -0.562 -0.545 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.542 -0.511 -0.503 -0.488 -0.484 -0.434 -0.430 (1.000) (1.000) (1.000) (1.054) (1.083) (0.000) (0.000) -0.400 -0.359 -0.288 -0.218 -0.107 0.093 0.112 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.196 0.216 0.311 0.335 0.357 0.506 0.544 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) k-point: 3 -1.024 -1.024 -1.010 -1.010 -0.954 -0.954 -0.928 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.927 -0.891 -0.881 -0.880 -0.878 -0.874 -0.872 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.854 -0.854 -0.845 -0.845 -0.836 -0.806 -0.803 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.788 -0.781 -0.780 -0.768 -0.767 -0.756 -0.752 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.728 -0.726 -0.717 -0.703 -0.701 -0.699 -0.683 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.661 -0.660 -0.659 -0.652 -0.644 -0.639 -0.635 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.630 -0.606 -0.592 -0.586 -0.557 -0.555 -0.538 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.536 -0.515 -0.476 -0.457 -0.454 -0.418 -0.416 (1.000) (1.000) (0.518) (0.000) (0.000) (0.000) (0.000) -0.361 -0.274 -0.179 -0.099 -0.084 -0.045 0.068 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.094 0.174 0.231 0.251 0.282 0.292 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) ( k-point: 4 -1.016 -1.016 -1.012 -1.012 -0.940 -0.939 -0.902 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.901 -0.892 -0.892 -0.888 -0.887 -0.865 -0.861 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.854 -0.852 -0.828 -0.826 -0.818 -0.808 -0.782 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.774 -0.765 -0.764 -0.757 -0.754 -0.738 -0.737 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.711 -0.709 -0.705 -0.693 -0.676 -0.674 -0.665 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.663 -0.647 -0.640 -0.634 -0.630 -0.615 -0.609 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.586 -0.575 -0.572 -0.551 -0.543 -0.539 -0.490 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.030) -0.488 -0.469 -0.469 -0.422 -0.421 -0.402 -0.377 (1.056) (0.083) (0.072) (0.000) (0.000) (0.000) (0.000) -0.350 -0.337 -0.279 -0.202 -0.182 -0.178 0.064 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.108 0.168 0.177 (0.000) (0.000) (0.000) ( k-point: 5 -1.030 -1.030 -0.979 -0.979 -0.969 -0.968 -0.947 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.937 -0.896 -0.896 -0.894 -0.892 -0.892 -0.871 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.869 -0.865 -0.856 -0.852 -0.839 -0.832 -0.804 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.802 -0.801 -0.784 -0.763 -0.763 -0.763 -0.761 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.752 -0.743 -0.740 -0.734 -0.703 -0.696 -0.691 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.679 -0.669 -0.668 -0.666 -0.652 -0.643 -0.635 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.609 -0.590 -0.588 -0.586 -0.582 -0.550 -0.544 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.530 -0.517 -0.501 -0.490 -0.461 -0.417 -0.406 (1.000) (1.000) (1.000) (1.035) (0.001) (0.000) (0.000) -0.355 -0.287 -0.212 -0.136 -0.025 0.136 0.157 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.239 0.258 0.276 0.323 0.381 0.446 0.497 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) k-point: 6 -0.994 -0.994 -0.974 -0.974 -0.945 -0.945 -0.929 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.929 -0.900 -0.899 -0.878 -0.876 -0.871 -0.871 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.856 -0.850 -0.842 -0.834 -0.815 -0.811 -0.801 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.791 -0.781 -0.780 -0.774 -0.771 -0.760 -0.754 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.727 -0.726 -0.721 -0.717 -0.703 -0.700 -0.698 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.684 -0.671 -0.668 -0.655 -0.640 -0.615 -0.612 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.609 -0.602 -0.579 -0.572 -0.538 -0.536 -0.533 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.518 -0.474 -0.468 -0.462 -0.415 -0.411 -0.350 (1.000) (0.359) (0.038) (0.002) (0.000) (0.000) (0.000) -0.278 -0.199 -0.110 -0.034 -0.013 -0.006 0.102 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.109 0.218 0.242 0.261 0.327 (0.000) (0.000) (0.000) (0.000) (0.000) ( k-point: 7 -0.995 -0.995 -0.986 -0.986 -0.945 -0.945 -0.935 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.935 -0.899 -0.899 -0.891 -0.891 -0.853 -0.853 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.839 -0.839 -0.823 -0.820 -0.814 -0.813 -0.783 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.781 -0.772 -0.771 -0.769 -0.765 -0.750 -0.745 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.722 -0.714 -0.706 -0.703 -0.697 -0.685 -0.669 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.666 -0.644 -0.640 -0.624 -0.624 -0.605 -0.605 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.571 -0.565 -0.536 -0.533 -0.497 -0.483 -0.469 (1.000) (1.000) (1.000) (1.000) (1.001) (1.059) (0.064) -0.461 -0.430 -0.428 -0.380 -0.361 -0.316 -0.302 (0.001) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) -0.281 -0.251 -0.198 -0.153 -0.136 -0.114 0.049 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.082 (0.000) ( k-point: 8 -0.990 -0.990 -0.969 -0.969 -0.966 -0.966 -0.959 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.959 -0.883 -0.881 -0.867 -0.866 -0.862 -0.862 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.842 -0.842 -0.832 -0.825 -0.806 -0.798 -0.796 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.793 -0.784 -0.778 -0.764 -0.756 -0.735 -0.732 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.731 -0.728 -0.723 -0.722 -0.715 -0.693 -0.689 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.650 -0.640 -0.621 -0.620 -0.618 -0.618 -0.600 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.558 -0.548 -0.539 -0.538 -0.519 -0.501 -0.488 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.053) -0.473 -0.468 -0.450 -0.409 -0.393 -0.327 -0.257 (0.315) (0.056) (0.000) (0.000) (0.000) (0.000) (0.000) -0.184 -0.105 -0.017 0.004 0.075 0.177 0.250 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.287 0.331 0.389 0.413 (0.000) (0.000) (0.000) (0.000) ( k-point: 9 -1.005 -1.005 -0.985 -0.985 -0.984 -0.984 -0.980 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.980 -0.890 -0.889 -0.882 -0.882 -0.855 -0.855 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.835 -0.833 -0.817 -0.816 -0.810 -0.809 -0.780 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.775 -0.772 -0.769 -0.764 -0.763 -0.739 -0.734 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.734 -0.731 -0.695 -0.684 -0.671 -0.667 -0.632 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.629 -0.626 -0.606 -0.583 -0.570 -0.562 -0.557 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.538 -0.520 -0.491 -0.478 -0.467 -0.462 -0.423 (1.000) (1.000) (1.019) (0.722) (0.027) (0.002) (0.000) -0.421 -0.419 -0.396 -0.327 -0.273 -0.225 -0.218 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) -0.200 -0.138 -0.094 -0.069 -0.047 0.001 0.126 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.166 (0.000) ( k-point: 10 -1.031 -1.031 -1.012 -1.012 -0.996 -0.996 -0.996 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.996 -0.917 -0.917 -0.875 -0.874 -0.872 -0.871 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.863 -0.860 -0.806 -0.801 -0.801 -0.794 -0.783 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.782 -0.773 -0.771 -0.737 -0.732 -0.729 -0.716 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.696 -0.693 -0.671 -0.664 -0.647 -0.637 -0.602 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.584 -0.579 -0.578 -0.531 -0.522 -0.518 -0.516 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.489 -0.464 -0.460 -0.441 -0.433 -0.392 -0.381 (1.042) (0.006) (0.000) (0.000) (0.000) (0.000) (0.000) -0.377 -0.329 -0.236 -0.156 -0.074 0.000 0.070 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.135 0.186 0.228 0.233 0.286 0.310 0.348 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) MAX AND MIN OF CHARGE DENSITY 994.9848 0.0000 MAX AND MIN COMPLEX COMPONENT 0.35E-12 -0.37E-12 NUMBER OF UNCONVERGED POTENTIAL COMPONENTS: 1472 LARGEST POTENTIAL DIFFERENCE: 5.95091 WITH KINETIC ENERGY: 0.011417 ITERATION NUMBER 6 : --------------------- BAND ENERGY = -13.2499499543 -0.61546826 HXC CORRECTION = 6019.2060393530 ************ ------------------------------------------------------- KINETIC ENERGY = 471.3729660511 -3.91588545 IONIC ENERGY = -5949.0333162660 182.01941556 NONLOCAL ENERGY = -554.7956390923 5.40002309 HARTREE ENERGY = 2871.7434990149 ************ EXCHANGE CORRELATION = -95.8366794680 0.14970966 ------------------------------------------------------- ALPHA TERM = 102.2243847506 0.00000000 EWALD TERM = 2636.7574841220 0.00000000 SMEARING CORRECTION = 0.0006591425 0.00126214 MAGNETIC CORRECTION = 0.0000000000 0.00000000 ------------------------------------------------------- NON-VARIATIONAL ETOT = -517.5669713166 34.41105318 TOTAL ENERGY = -517.5666417454 34.41168425 time for potential mixing 254.004395484924316 304 SCFLOOP # H*Psi AFTER ITERATION 6 257.619110345840454 SCFLOOP TIME BEFORE ITERATION 7 MAX AND MIN OF POTENTIAL 3.9447 -1.1271 MAX AND MIN COMPLEX COMPONENT 0.73E-15 -0.89E-15 after 3 iter., residual error = 0.834746E-02 after 3 iter., residual error = 0.105555E-01 after 3 iter., residual error = 0.109459E-01 after 3 iter., residual error = 0.133483E-01 after 3 iter., residual error = 0.103753E-01 after 3 iter., residual error = 0.124905E-01 after 3 iter., residual error = 0.156973E-01 after 3 iter., residual error = 0.159790E-01 after 3 iter., residual error = 0.190597E-01 after 4 iter., residual error = 0.114133E-01 The Fermi level (includes vxc(0)) is -0.52077202 Ry vxc0(1)= -0.63158520 Ry k-point: 1 -1.154 -1.114 -1.058 -1.028 -1.011 -1.010 -1.005 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.989 -0.959 -0.956 -0.956 -0.925 -0.897 -0.865 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.856 -0.844 -0.843 -0.840 -0.830 -0.826 -0.823 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.820 -0.806 -0.786 -0.786 -0.760 -0.751 -0.749 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.746 -0.737 -0.724 -0.717 -0.711 -0.710 -0.704 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.697 -0.695 -0.685 -0.680 -0.670 -0.657 -0.655 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.653 -0.637 -0.625 -0.615 -0.610 -0.593 -0.585 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.585 -0.557 -0.509 -0.507 -0.490 -0.490 -0.489 (1.000) (1.000) (0.003) (0.001) (0.000) (0.000) (0.000) -0.467 -0.466 -0.409 -0.293 -0.278 0.049 0.073 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.173 0.245 0.307 0.378 0.449 0.497 0.857 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) k-point: 2 -1.103 -1.069 -1.023 -1.001 -0.989 -0.987 -0.971 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.953 -0.938 -0.935 -0.917 -0.890 -0.882 -0.863 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.859 -0.846 -0.835 -0.831 -0.824 -0.824 -0.821 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.815 -0.810 -0.800 -0.791 -0.776 -0.771 -0.766 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.751 -0.749 -0.743 -0.731 -0.728 -0.726 -0.718 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.705 -0.701 -0.693 -0.672 -0.671 -0.666 -0.649 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.640 -0.635 -0.631 -0.611 -0.608 -0.605 -0.598 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.579 -0.547 -0.529 -0.504 -0.495 -0.484 -0.481 (1.000) (1.000) (1.052) (0.000) (0.000) (0.000) (0.000) -0.465 -0.392 -0.298 -0.187 -0.155 0.096 0.119 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.141 0.216 0.234 0.301 0.361 0.451 0.493 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) k-point: 3 -1.029 -1.023 -1.009 -0.992 -0.976 -0.968 -0.931 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.925 -0.911 -0.901 -0.881 -0.876 -0.854 -0.841 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.839 -0.836 -0.835 -0.833 -0.826 -0.819 -0.816 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.812 -0.807 -0.804 -0.786 -0.785 -0.777 -0.768 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.762 -0.754 -0.744 -0.728 -0.726 -0.713 -0.695 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.687 -0.681 -0.673 -0.663 -0.660 -0.653 -0.649 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.645 -0.638 -0.623 -0.622 -0.609 -0.585 -0.571 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.550 -0.529 -0.521 -0.515 -0.485 -0.482 -0.470 (1.000) (1.056) (0.393) (0.064) (0.000) (0.000) (0.000) -0.391 -0.291 -0.187 -0.126 -0.036 -0.017 0.025 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.098 0.143 0.179 0.208 0.229 0.272 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) ( k-point: 4 -1.021 -1.021 -0.997 -0.997 -0.957 -0.953 -0.914 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.911 -0.893 -0.890 -0.866 -0.865 -0.864 -0.860 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.858 -0.851 -0.840 -0.839 -0.825 -0.820 -0.812 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.811 -0.791 -0.785 -0.774 -0.774 -0.755 -0.752 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.739 -0.732 -0.713 -0.709 -0.697 -0.690 -0.683 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.680 -0.665 -0.662 -0.650 -0.648 -0.638 -0.636 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.600 -0.600 -0.579 -0.578 -0.557 -0.552 -0.545 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.532 -0.501 -0.491 -0.490 -0.451 -0.423 -0.410 (1.078) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) -0.386 -0.366 -0.283 -0.281 -0.054 -0.051 0.028 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.058 0.134 0.186 (0.000) (0.000) (0.000) ( k-point: 5 -1.058 -1.025 -0.981 -0.972 -0.949 -0.944 -0.943 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.935 -0.916 -0.909 -0.907 -0.902 -0.900 -0.874 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.873 -0.873 -0.859 -0.846 -0.832 -0.816 -0.807 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.793 -0.789 -0.785 -0.782 -0.781 -0.780 -0.779 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.774 -0.762 -0.750 -0.739 -0.730 -0.728 -0.722 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.716 -0.711 -0.694 -0.668 -0.664 -0.652 -0.649 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.640 -0.635 -0.628 -0.618 -0.605 -0.600 -0.584 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.543 -0.543 -0.538 -0.502 -0.502 -0.500 -0.459 (1.001) (1.001) (1.014) (0.000) (0.000) (0.000) (0.000) -0.398 -0.318 -0.222 -0.112 -0.071 0.138 0.160 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.200 0.223 0.268 0.312 0.349 0.406 0.490 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) k-point: 6 -1.000 -0.985 -0.970 -0.957 -0.949 -0.940 -0.928 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.927 -0.918 -0.906 -0.892 -0.883 -0.883 -0.869 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.863 -0.862 -0.847 -0.844 -0.839 -0.824 -0.810 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.810 -0.797 -0.790 -0.778 -0.775 -0.761 -0.759 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.754 -0.753 -0.742 -0.731 -0.721 -0.700 -0.700 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.697 -0.682 -0.679 -0.674 -0.656 -0.643 -0.636 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.624 -0.615 -0.614 -0.597 -0.580 -0.576 -0.554 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.539 -0.535 -0.516 -0.502 -0.488 -0.448 -0.387 (1.011) (1.041) (0.104) (0.000) (0.000) (0.000) (0.000) -0.311 -0.221 -0.118 -0.062 0.000 0.020 0.070 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.079 0.197 0.216 0.258 0.309 (0.000) (0.000) (0.000) (0.000) (0.000) ( k-point: 7 -0.990 -0.988 -0.978 -0.976 -0.958 -0.955 -0.937 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.936 -0.913 -0.911 -0.889 -0.883 -0.877 -0.877 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.850 -0.840 -0.840 -0.836 -0.826 -0.813 -0.807 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.803 -0.793 -0.793 -0.767 -0.766 -0.762 -0.758 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.747 -0.744 -0.725 -0.718 -0.709 -0.698 -0.670 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.656 -0.649 -0.649 -0.644 -0.643 -0.615 -0.615 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.590 -0.589 -0.560 -0.558 -0.538 -0.537 -0.526 (1.000) (1.000) (1.000) (1.000) (1.019) (1.022) (0.901) -0.516 -0.506 -0.472 -0.425 -0.382 -0.344 -0.321 (0.090) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) -0.300 -0.292 -0.208 -0.207 -0.043 -0.025 0.009 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.024 (0.000) ( k-point: 8 -0.994 -0.975 -0.968 -0.963 -0.962 -0.949 -0.948 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.942 -0.920 -0.917 -0.912 -0.906 -0.897 -0.877 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.868 -0.850 -0.845 -0.838 -0.828 -0.823 -0.816 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.785 -0.762 -0.759 -0.747 -0.742 -0.742 -0.733 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.730 -0.718 -0.718 -0.710 -0.708 -0.699 -0.698 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.688 -0.680 -0.678 -0.646 -0.640 -0.611 -0.605 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.601 -0.597 -0.584 -0.556 -0.556 -0.536 -0.530 (1.000) (1.000) (1.000) (1.000) (1.000) (1.034) (1.070) -0.529 -0.502 -0.501 -0.479 -0.419 -0.355 -0.285 (1.046) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) -0.208 -0.122 -0.049 -0.026 0.078 0.163 0.197 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.286 0.309 0.364 0.395 (0.000) (0.000) (0.000) (0.000) ( k-point: 9 -1.002 -0.997 -0.990 -0.987 -0.972 -0.969 -0.969 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.966 -0.936 -0.934 -0.932 -0.930 -0.883 -0.878 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.870 -0.867 -0.836 -0.832 -0.797 -0.794 -0.772 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.772 -0.763 -0.757 -0.744 -0.739 -0.729 -0.728 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.719 -0.715 -0.711 -0.705 -0.684 -0.667 -0.650 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.647 -0.642 -0.636 -0.615 -0.613 -0.589 -0.586 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.556 -0.555 -0.540 -0.540 -0.526 -0.526 -0.496 (1.000) (1.000) (1.006) (1.007) (0.935) (0.931) (0.000) -0.481 -0.463 -0.409 -0.343 -0.280 -0.269 -0.219 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) -0.204 -0.159 -0.114 -0.089 -0.004 0.026 0.100 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.139 (0.000) ( k-point: 10 -1.027 -1.026 -1.008 -1.007 -1.001 -0.997 -0.983 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.981 -0.966 -0.963 -0.935 -0.934 -0.896 -0.895 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.887 -0.883 -0.836 -0.831 -0.787 -0.781 -0.776 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.776 -0.736 -0.731 -0.722 -0.722 -0.690 -0.685 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.677 -0.674 -0.658 -0.657 -0.656 -0.630 -0.630 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.621 -0.621 -0.581 -0.567 -0.566 -0.566 -0.561 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.555 -0.519 -0.518 -0.498 -0.498 -0.416 -0.414 (1.000) (0.234) (0.174) (0.000) (0.000) (0.000) (0.000) -0.407 -0.323 -0.238 -0.158 -0.081 -0.008 0.064 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.132 0.176 0.182 0.228 0.245 (0.000) (0.000) (0.000) (0.000) (0.000) ( MAX AND MIN OF CHARGE DENSITY 941.2993 0.0001 MAX AND MIN COMPLEX COMPONENT 0.34E-12 -0.38E-12 NUMBER OF UNCONVERGED POTENTIAL COMPONENTS: 1786 LARGEST POTENTIAL DIFFERENCE: 6.44475 WITH KINETIC ENERGY: 0.011417 ITERATION NUMBER 7 : --------------------- BAND ENERGY = -14.2467928806 -0.99684293 HXC CORRECTION = 6993.9796720609 974.77363271 ------------------------------------------------------- KINETIC ENERGY = 481.7366418364 10.36367579 IONIC ENERGY = -6921.6142288045 ************ NONLOCAL ENERGY = -568.3488779734 -13.55323888 HARTREE ENERGY = 3838.5004044961 966.75690548 EXCHANGE CORRELATION = -96.7237424639 -0.88706300 ------------------------------------------------------- ALPHA TERM = 102.2243847506 0.00000000 EWALD TERM = 2636.7574841220 0.00000000 SMEARING CORRECTION = -0.0004583461 -0.00111749 MAGNETIC CORRECTION = 0.0000000000 0.00000000 ------------------------------------------------------- NON-VARIATIONAL ETOT = -527.4681632098 -9.90119189 TOTAL ENERGY = -527.4683923828 -9.90175064 time for potential mixing 286.949073553085327 345 SCFLOOP # H*Psi AFTER ITERATION 7 290.563790678977966 SCFLOOP TIME BEFORE ITERATION 8 MAX AND MIN OF POTENTIAL 3.7291 -1.1375 MAX AND MIN COMPLEX COMPONENT 0.10E-14 -0.12E-14 after 3 iter., residual error = 0.789709E-02 after 3 iter., residual error = 0.910063E-02 after 3 iter., residual error = 0.952655E-02 after 3 iter., residual error = 0.893331E-02 after 3 iter., residual error = 0.110097E-01 after 3 iter., residual error = 0.123653E-01 after 3 iter., residual error = 0.127521E-01 after 3 iter., residual error = 0.163251E-01 after 3 iter., residual error = 0.162242E-01 after 3 iter., residual error = 0.232670E-01 The Fermi level (includes vxc(0)) is -0.56884288 Ry vxc0(1)= -0.62707889 Ry k-point: 1 -1.071 -1.066 -1.021 -1.002 -1.002 -1.002 -0.996 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.980 -0.953 -0.939 -0.932 -0.932 -0.910 -0.901 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.892 -0.881 -0.856 -0.842 -0.838 -0.836 -0.836 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.826 -0.797 -0.792 -0.790 -0.776 -0.776 -0.771 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.771 -0.761 -0.758 -0.749 -0.729 -0.728 -0.725 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.721 -0.700 -0.695 -0.693 -0.688 -0.681 -0.675 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.665 -0.648 -0.648 -0.642 -0.641 -0.635 -0.629 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.615 -0.595 -0.594 -0.588 -0.583 -0.553 -0.553 (1.000) (1.000) (1.000) (1.007) (1.054) (0.000) (0.000) -0.533 -0.489 -0.408 -0.340 -0.268 0.032 0.047 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.153 0.260 0.325 0.441 0.449 0.523 0.937 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) k-point: 2 -1.023 -1.020 -0.993 -0.991 -0.977 -0.955 -0.953 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.953 -0.934 -0.918 -0.895 -0.894 -0.890 -0.879 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.869 -0.868 -0.854 -0.846 -0.834 -0.834 -0.830 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.815 -0.809 -0.805 -0.799 -0.799 -0.783 -0.782 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.777 -0.766 -0.766 -0.744 -0.739 -0.733 -0.731 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.730 -0.730 -0.719 -0.714 -0.702 -0.696 -0.685 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.675 -0.672 -0.669 -0.650 -0.646 -0.639 -0.634 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.620 -0.613 -0.606 -0.582 -0.568 -0.546 -0.537 (1.000) (1.000) (1.000) (1.056) (0.285) (0.000) (0.000) -0.485 -0.400 -0.310 -0.227 -0.135 0.080 0.095 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) 0.197 0.210 0.291 0.312 0.349 0.455 0.505 (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) (0.000) k-point: 3 -0.982 -0.982 -0.977 -0.977 -0.943 -0.942 -0.919 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.914 -0.903 -0.900 -0.889 -0.870 -0.862 -0.861 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.856 -0.853 -0.838 -0.838 -0.826 -0.825 -0.821 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.815 -0.796 -0.794 -0.790 -0.789 -0.779 -0.776 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.766 -0.757 -0.756 -0.751