PARATEC RELEASE 5.1.11b1 Date: 2002/07/23 18:02:58 $ maintained by David Raczkowski dbraczkowski@lbl.gov (510) 495-2990 RUN Tue Dec 24 10:33:24 2002 ON 1 PROCESSOR Lattice information ------------------- atomic positions relative to lattice vectors: Si # 1: 0.000000000000 0.000000000000 0.000000000000 0.20 Si # 2: 0.250000000000 0.250000000000 0.250000000000 0.20 atomic positions in cartesian coordinates: Si # 1: 0.000000000000 0.000000000000 0.000000000000 0.20 Si # 2: 2.537080625040 2.537080625040 2.537080625040 0.20 Cell volume = 261.2900 au. lattice vectors (a.u.) 5.074161250080 5.074161250080 0.000000000000 0.000000000000 5.074161250080 5.074161250080 5.074161250080 0.000000000000 5.074161250080 reciprocal basis (a.u.) 0.619135360261 0.619135360261 -0.619135360261 -0.619135360261 0.619135360261 0.619135360261 0.619135360261 -0.619135360261 0.619135360261 The point group of the crystal is the full cubic group the space group of the crystal is symmorphic Operation number 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Operation number 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 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 0 0 1 -1 -1 -1 1 0 0 0.00000 0.00000 0.00000 C2 3 0 1 0 1 0 0 -1 -1 -1 0.00000 0.00000 0.00000 C2 4 -1 -1 -1 0 0 1 0 1 0 0.00000 0.00000 0.00000 C2 5 0 0 1 1 0 0 0 1 0 0.00000 0.00000 0.00000 C3 6 1 0 0 0 0 1 -1 -1 -1 0.00000 0.00000 0.00000 C3 7 -1 -1 -1 0 1 0 1 0 0 0.00000 0.00000 0.00000 C3 8 0 1 0 -1 -1 -1 0 0 1 0.00000 0.00000 0.00000 C3 9 0 1 0 0 0 1 1 0 0 0.00000 0.00000 0.00000 C3 10 -1 -1 -1 1 0 0 0 0 1 0.00000 0.00000 0.00000 C3 11 1 0 0 -1 -1 -1 0 1 0 0.00000 0.00000 0.00000 C3 12 0 0 1 0 1 0 -1 -1 -1 0.00000 0.00000 0.00000 C3 13 -1 0 0 0 0 -1 0 -1 0 0.25000 0.25000 0.25000 C2 14 0 0 -1 -1 0 0 1 1 1 0.25000 0.25000 0.25000 C4 15 0 -1 0 1 1 1 -1 0 0 0.25000 0.25000 0.25000 C4 16 1 1 1 0 -1 0 0 0 -1 0.25000 0.25000 0.25000 C2 17 0 0 -1 0 -1 0 -1 0 0 0.25000 0.25000 0.25000 C2 18 -1 0 0 1 1 1 0 0 -1 0.25000 0.25000 0.25000 C2 19 1 1 1 -1 0 0 0 -1 0 0.25000 0.25000 0.25000 C4 20 0 -1 0 0 0 -1 1 1 1 0.25000 0.25000 0.25000 C4 21 0 -1 0 -1 0 0 0 0 -1 0.25000 0.25000 0.25000 C2 22 1 1 1 0 0 -1 -1 0 0 0.25000 0.25000 0.25000 C4 23 -1 0 0 0 -1 0 1 1 1 0.25000 0.25000 0.25000 C2 24 0 0 -1 1 1 1 0 -1 0 0.25000 0.25000 0.25000 C4 25 -1 0 0 0 -1 0 0 0 -1 0.25000 0.25000 0.25000 IE 26 0 0 -1 1 1 1 -1 0 0 0.25000 0.25000 0.25000 IC2 27 0 -1 0 -1 0 0 1 1 1 0.25000 0.25000 0.25000 IC2 28 1 1 1 0 0 -1 0 -1 0 0.25000 0.25000 0.25000 IC2 29 0 0 -1 -1 0 0 0 -1 0 0.25000 0.25000 0.25000 IC3 30 -1 0 0 0 0 -1 1 1 1 0.25000 0.25000 0.25000 IC3 31 1 1 1 0 -1 0 -1 0 0 0.25000 0.25000 0.25000 IC3 32 0 -1 0 1 1 1 0 0 -1 0.25000 0.25000 0.25000 IC3 33 0 -1 0 0 0 -1 -1 0 0 0.25000 0.25000 0.25000 IC3 34 1 1 1 -1 0 0 0 0 -1 0.25000 0.25000 0.25000 IC3 35 -1 0 0 1 1 1 0 -1 0 0.25000 0.25000 0.25000 IC3 36 0 0 -1 0 -1 0 1 1 1 0.25000 0.25000 0.25000 IC3 37 1 0 0 0 0 1 0 1 0 0.00000 0.00000 0.00000 IC2 38 0 0 1 1 0 0 -1 -1 -1 0.00000 0.00000 0.00000 IC4 39 0 1 0 -1 -1 -1 1 0 0 0.00000 0.00000 0.00000 IC4 40 -1 -1 -1 0 1 0 0 0 1 0.00000 0.00000 0.00000 IC2 41 0 0 1 0 1 0 1 0 0 0.00000 0.00000 0.00000 IC2 42 1 0 0 -1 -1 -1 0 0 1 0.00000 0.00000 0.00000 IC2 43 -1 -1 -1 1 0 0 0 1 0 0.00000 0.00000 0.00000 IC4 44 0 1 0 0 0 1 -1 -1 -1 0.00000 0.00000 0.00000 IC4 45 0 1 0 1 0 0 0 0 1 0.00000 0.00000 0.00000 IC2 46 -1 -1 -1 0 0 1 1 0 0 0.00000 0.00000 0.00000 IC4 47 1 0 0 0 1 0 -1 -1 -1 0.00000 0.00000 0.00000 IC2 48 0 0 1 -1 -1 -1 0 1 0 0.00000 0.00000 0.00000 IC4 skipping symmetry check! Restoring inversion symmetry... New coordinates: Si # 1: -0.125000000000 -0.125000000000 -0.125000000000 Si # 2: 0.125000000000 0.125000000000 0.125000000000 The point group of the crystal is the full cubic group The space group is non-symmorphic (Or a non-standard origin of coordinates is used) Operation number 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Operation number 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 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 0 0 1 -1 -1 -1 1 0 0 0.00000 0.50000 0.00000 C2 3 0 1 0 1 0 0 -1 -1 -1 0.00000 0.00000 0.50000 C2 4 -1 -1 -1 0 0 1 0 1 0 0.50000 0.00000 0.00000 C2 5 0 0 1 1 0 0 0 1 0 0.00000 0.00000 0.00000 C3 6 1 0 0 0 0 1 -1 -1 -1 0.00000 0.50000 0.00000 C3 7 -1 -1 -1 0 1 0 1 0 0 0.00000 0.00000 0.50000 C3 8 0 1 0 -1 -1 -1 0 0 1 -0.50000 0.00000 0.00000 C3 9 0 1 0 0 0 1 1 0 0 0.00000 0.00000 0.00000 C3 10 -1 -1 -1 1 0 0 0 0 1 0.00000 0.50000 0.00000 C3 11 1 0 0 -1 -1 -1 0 1 0 0.00000 0.00000 0.50000 C3 12 0 0 1 0 1 0 -1 -1 -1 -0.50000 0.00000 0.00000 C3 13 -1 0 0 0 0 -1 0 -1 0 0.00000 0.00000 0.00000 C2 14 0 0 -1 -1 0 0 1 1 1 0.00000 -0.50000 0.00000 C4 15 0 -1 0 1 1 1 -1 0 0 0.00000 0.00000 -0.50000 C4 16 1 1 1 0 -1 0 0 0 -1 -0.50000 0.00000 0.00000 C2 17 0 0 -1 0 -1 0 -1 0 0 0.00000 0.00000 0.00000 C2 18 -1 0 0 1 1 1 0 0 -1 0.00000 0.50000 0.00000 C2 19 1 1 1 -1 0 0 0 -1 0 0.00000 0.00000 0.50000 C4 20 0 -1 0 0 0 -1 1 1 1 -0.50000 0.00000 0.00000 C4 21 0 -1 0 -1 0 0 0 0 -1 0.00000 0.00000 0.00000 C2 22 1 1 1 0 0 -1 -1 0 0 0.00000 0.50000 0.00000 C4 23 -1 0 0 0 -1 0 1 1 1 0.00000 0.00000 -0.50000 C2 24 0 0 -1 1 1 1 0 -1 0 -0.50000 0.00000 0.00000 C4 25 -1 0 0 0 -1 0 0 0 -1 0.00000 0.00000 0.00000 IE 26 0 0 -1 1 1 1 -1 0 0 0.00000 0.50000 0.00000 IC2 27 0 -1 0 -1 0 0 1 1 1 0.00000 0.00000 -0.50000 IC2 28 1 1 1 0 0 -1 0 -1 0 -0.50000 0.00000 0.00000 IC2 29 0 0 -1 -1 0 0 0 -1 0 0.00000 0.00000 0.00000 IC3 30 -1 0 0 0 0 -1 1 1 1 0.00000 0.50000 0.00000 IC3 31 1 1 1 0 -1 0 -1 0 0 0.00000 0.00000 -0.50000 IC3 32 0 -1 0 1 1 1 0 0 -1 -0.50000 0.00000 0.00000 IC3 33 0 -1 0 0 0 -1 -1 0 0 0.00000 0.00000 0.00000 IC3 34 1 1 1 -1 0 0 0 0 -1 0.00000 0.50000 0.00000 IC3 35 -1 0 0 1 1 1 0 -1 0 0.00000 0.00000 -0.50000 IC3 36 0 0 -1 0 -1 0 1 1 1 -0.50000 0.00000 0.00000 IC3 37 1 0 0 0 0 1 0 1 0 0.00000 0.00000 0.00000 IC2 38 0 0 1 1 0 0 -1 -1 -1 0.00000 0.50000 0.00000 IC4 39 0 1 0 -1 -1 -1 1 0 0 0.00000 0.00000 0.50000 IC4 40 -1 -1 -1 0 1 0 0 0 1 -0.50000 0.00000 0.00000 IC2 41 0 0 1 0 1 0 1 0 0 0.00000 0.00000 0.00000 IC2 42 1 0 0 -1 -1 -1 0 0 1 0.00000 0.50000 0.00000 IC2 43 -1 -1 -1 1 0 0 0 1 0 0.00000 0.00000 0.50000 IC4 44 0 1 0 0 0 1 -1 -1 -1 0.50000 0.00000 0.00000 IC4 45 0 1 0 1 0 0 0 0 1 0.00000 0.00000 0.00000 IC2 46 -1 -1 -1 0 0 1 1 0 0 0.00000 0.50000 0.00000 IC4 47 1 0 0 0 1 0 -1 -1 -1 0.00000 0.00000 0.50000 IC2 48 0 0 1 -1 -1 -1 0 1 0 -0.50000 0.00000 0.00000 IC4 skipping symmetry check! EXCHANGE-CORRELATION: CEPERLEY-ALDER ENERGY CUTOFF EMAX = 25.000000 BROYDEN MIXING CUTOFF = 5.000000 ENERGY SUBMATRIX CUTOFF EMAX = 5.000000 POTENTIAL CONVERGENCE CRITERION = 0.100000E-05 SAFETY FOR DIAGONALIZATION = 1.000000 DIAGONALIZATION ACCURACY = 0.100000E-11 DIAGONALIZATION METHOD = Grassmann POTENITAL MIXING METHOD = pulay_kerker GAUSSIAN BROADENING SMEARING PARAMETER [eV] = 0.050000 OPTIMIZING STARTING GUESS IN NMR CALCULATION OPTIMIZING CGSOLVEGUESS IN NMR CALCULATION ADDITIONAL OUTPUT: DIAGCONV ================ JOB: BAND STRUCTURE ===================== SIZE OF POTENTIAL GSPACE = 4477 WITH FFT GRID 24 24 24 POTENTIALS : ------------ USING an FHI pseudopotential 2.00 2.00 0.00 atomic occupations vql0= 55.6688692537315148 Nonlocal potential: ------------------ Number of projectors: 16 SCREENING : ----------- READING DATA FROM FILE: CD WRITTEN ON THE Tue Dec 24 01:15:05 2002 READ 4477 OF 4477 COMPONENTS FOR THIS PROCESSOR IN 0.070 SECONDS MAX AND MIN OF CHARGE DENSITY 22.7879 0.9590 MAX AND MIN COMPLEX COMPONENT 0.29E-14 -0.28E-14 K POINTS READ FROM FILE: 11 HAMILTON MATRIX DIMENSIONS: --------------------------- K-POINT DIMENSION 1 0.5000 0.5000 0.5000 568 2 0.4500 0.4500 0.4500 556 3 0.4000 0.4000 0.4000 556 4 0.3500 0.3500 0.3500 556 5 0.3000 0.3000 0.3000 561 6 0.2500 0.2500 0.2500 561 7 0.2000 0.2000 0.2000 552 8 0.1500 0.1500 0.1500 552 9 0.1000 0.1000 0.1000 537 10 0.0500 0.0500 0.0500 537 11 0.0000 0.0000 0.0000 537 2.48271369934082031 SCFLOOP TIME BEFORE ITERATION 1 MAX AND MIN OF POTENTIAL 5.2639 -1.6105 MAX AND MIN COMPLEX COMPONENT 0.23E-15 -0.32E-15 MEMORY USAGE: --------------------------- STRUCTURE Mb/proc = est. executable size = 12.000000 FFT structure = 1.265625 pot decl read_pseudo = 0.546509 pot_gspace = 0.632446 vout = 0.068314 k_gspace = 0.535095 wavefunction- all k = 0.858032 mixing in scfloop = 2.869171 k-space NON-local = 0.140869 + start guess memory glist-to map vloc = 0.062500 dense ham = 0.062500 vnlsub map Vnon-loc = 0.031250 or + diagonalization memory wf copy in CG = 0.390015 occupied space in CG = 0.002472 Estimated total memory usage: 19.309 MBytes / proc Residual trace of H ---------------- ------------------ 0.486797042345455455 1 rho 5.87078180993931120 0.801698224855380837E-01 2 rho 5.57843337401422890 0.511569773168071406E-02 3 rho 1.47032464909503857 0.673289670795443372E-03 4 rho 1.46787447884945088 0.161079689425336760E-03 5 rho 1.46733836932215178 0.390221858932137251E-04 6 rho 1.46723324671182587 0.211973743808521689E-05 7 rho 1.46720125920494837 0.220154464698861781E-06 8 rho 1.46719942736468045 0.695957151189677446E-07 9 rho 1.46719927166418551 0.839800163704469379E-08 10 rho 1.46719922512860212 0.403937406684567817E-09 11 rho 1.46719921831407252 0.469321154844431718E-10 12 rho 1.46719921808495757 0.259598767038407126E-11 13 rho 1.46719921806017206 0.371576698090069886E-12 14 rho 1.46719921805792364 k-point: 1 -0.675 -0.483 -0.049 -0.049 (0.000) (0.000) (0.000) (0.000) ( Residual trace of H ---------------- ------------------ 0.501680729959159799 1 rho 5.89714224015132871 0.845559088882487930E-01 2 rho 5.59731184731889897 0.561242161551330117E-02 3 rho 1.47803683464354618 0.922542694874696782E-03 4 rho 1.47538240132971255 0.166287117068273792E-03 5 rho 1.47483102537466881 0.497164623244482660E-04 6 rho 1.47469615798445730 0.743901789395274759E-05 7 rho 1.47466433008806286 0.797211894064502530E-06 8 rho 1.47466014618805064 0.177356423190968914E-06 9 rho 1.47465960833518706 0.406729642767939672E-07 10 rho 1.47465948089246868 0.706845354664372772E-08 11 rho 1.47465945474263060 0.113173730123466325E-08 12 rho 1.47465945037632995 0.384317664119084507E-09 13 rho 1.47465944952875416 0.231661035603283359E-09 14 rho 1.47465944912485369 0.666712914874000618E-10 15 rho 1.47465944891817236 0.936480987722311968E-11 16 rho 1.47465944887673661 0.208205910803052990E-11 17 rho 1.47465944887031908 0.366524191401179488E-12 18 rho 1.47465944886904698 k-point: 2 -0.686 -0.468 -0.047 -0.047 (0.000) (0.000) (0.000) (0.000) ( Residual trace of H ---------------- ------------------ 0.530940356913919831 1 rho 5.94975492388007599 0.884119819806376828E-01 2 rho 5.64109370214577321 0.575374121447736787E-02 3 rho 1.49997249687029210 0.973440876139742900E-03 4 rho 1.49727889175800710 0.190431079343128117E-03 5 rho 1.49670484589551500 0.509046534280325878E-04 6 rho 1.49655103207337192 0.900870664998542004E-05 7 rho 1.49651764650898755 0.981997636975384253E-06 8 rho 1.49651257587581532 0.232426465405504039E-06 9 rho 1.49651186473999465 0.523959741535806918E-07 10 rho 1.49651170646045562 0.103641888863024234E-07 11 rho 1.49651167019872711 0.223446191318568201E-08 12 rho 1.49651166360461074 0.880504051312420950E-09 13 rho 1.49651166175654193 0.434453941200935616E-09 14 rho 1.49651166080405096 0.106999833653461407E-09 15 rho 1.49651166046292183 0.205601156496982424E-10 16 rho 1.49651166038943151 0.491625517139631328E-11 17 rho 1.49651166037478522 0.707766422487874672E-12 18 rho 1.49651166037197791 k-point: 3 -0.710 -0.430 -0.043 -0.043 (0.000) (0.000) (0.000) (0.000) ( Residual trace of H ---------------- ------------------ 0.536645644621599360 1 rho 6.01029376127899528 0.903115336642477951E-01 2 rho 5.70403881515580480 0.587767187783879656E-02 3 rho 1.53624473610491319 0.100860395335496209E-02 4 rho 1.53348321445271774 0.209495064377958665E-03 5 rho 1.53288219814339621 0.537583998225668486E-04 6 rho 1.53271109396292804 0.100959148132959106E-04 7 rho 1.53267624155541249 0.134774811121983360E-05 8 rho 1.53267036505984033 0.337480354409320190E-06 9 rho 1.53266931616961610 0.725237271018547164E-07 10 rho 1.53266909184533562 0.143879426362570214E-07 11 rho 1.53266904158417439 0.291741094199065668E-08 12 rho 1.53266903259114207 0.102599009736626160E-08 13 rho 1.53266903029377310 0.494249301212936817E-09 14 rho 1.53266902916337333 0.153072257026758749E-09 15 rho 1.53266902875894795 0.348887583394263545E-10 16 rho 1.53266902864681787 0.784725124012615225E-11 17 rho 1.53266902862119347 0.105678492561568216E-11 18 rho 1.53266902861689980 0.272066542790564441E-12 19 rho 1.53266902861609600 k-point: 4 -0.739 -0.378 -0.037 -0.037 (0.000) (0.000) (0.000) (0.000) ( Residual trace of H ---------------- ------------------ 0.583900487979316374 1 rho 6.07845483946440357 0.981163091917947039E-01 2 rho 5.76852221328894998 0.623976591733136840E-02 3 rho 1.58659091875418357 0.109714251974747982E-02 4 rho 1.58367605431944725 0.249941003397945389E-03 5 rho 1.58301472281912403 0.582828802305366211E-04 6 rho 1.58281212903212842 0.128067871325629282E-04 7 rho 1.58277324790628571 0.206086548912672682E-05 8 rho 1.58276561374258540 0.467102279577661120E-06 9 rho 1.58276389446058641 0.107567502660563522E-06 10 rho 1.58276359053894922 0.187240479644325951E-07 11 rho 1.58276351548497995 0.296800036700673558E-08 12 rho 1.58276350446502789 0.597075580109152610E-09 13 rho 1.58276350254376652 0.295246509560246956E-09 14 rho 1.58276350188753678 0.140649778690424847E-09 15 rho 1.58276350161725565 0.343471237334097152E-10 16 rho 1.58276350150688083 0.833233639672958146E-11 17 rho 1.58276350148131417 0.143740000394773655E-11 18 rho 1.58276350147638634 0.296022893718011465E-12 19 rho 1.58276350147522238 k-point: 5 -0.767 -0.318 -0.028 -0.028 (0.000) (0.000) (0.000) (0.000) ( Residual trace of H ---------------- ------------------ 0.572415081494968669 1 rho 6.08184278405738699 0.947196080973388421E-01 2 rho 5.79459396108068248 0.658185340913722099E-02 3 rho 1.64999777823825866 0.123423923889696215E-02 4 rho 1.64705531036555741 0.286971081508076453E-03 5 rho 1.64632889238565561 0.616846104202678817E-04 6 rho 1.64610426515032304 0.142533016142518446E-04 7 rho 1.64606457995487410 0.219242662036799470E-05 8 rho 1.64605597755636435 0.569699852449320398E-06 9 rho 1.64605405905510960 0.166739628005168168E-06 10 rho 1.64605368439258726 0.320618287842828648E-07 11 rho 1.64605356042067408 0.502289715772335231E-08 12 rho 1.64605354200448328 0.110361845509437862E-08 13 rho 1.64605353859564296 0.596533841103011588E-09 14 rho 1.64605353737272919 0.289168393098929707E-09 15 rho 1.64605353683901123 0.586226249465228478E-10 16 rho 1.64605353661387155 0.134802872995125800E-10 17 rho 1.64605353657267584 0.322360644778535700E-11 18 rho 1.64605353656445952 0.113400050612328860E-11 19 rho 1.64605353656147058 0.347842986226124760E-12 20 rho 1.64605353656073894 k-point: 6 -0.793 -0.252 -0.016 -0.016 (0.000) (0.000) (0.000) (0.000) ( Residual trace of H ---------------- ------------------ 0.570467974719356397 1 rho 6.06995831874993019 0.878083981751097697E-01 2 rho 5.79068609162398928 0.638957119579148299E-02 3 rho 1.72446267567015221 0.118971607424087642E-02 4 rho 1.72166643902036753 0.314408398858630547E-03 5 rho 1.72093745269937948 0.518974689581656840E-04 6 rho 1.72070882567395200 0.121974883411018740E-04 7 rho 1.72067439395193933 0.189201444443421422E-05 8 rho 1.72066754162383351 0.410986607579317997E-06 9 rho 1.72066577343144855 0.168513606191629263E-06 10 rho 1.72066546618833716 0.298107987820837544E-07 11 rho 1.72066534918744019 0.639855957750218470E-08 12 rho 1.72066532956009111 0.176753718192909575E-08 13 rho 1.72066532533469507 0.638369486458577935E-09 14 rho 1.72066532336854494 0.382109294146803264E-09 15 rho 1.72066532272115658 0.940101885630783338E-10 16 rho 1.72066532246516068 0.202825428060559485E-10 17 rho 1.72066532238904157 0.758073388773146878E-11 18 rho 1.72066532237491621 0.316556102531862315E-11 19 rho 1.72066532236864722 0.110176893476303732E-11 20 rho 1.72066532236591274 0.223039255605180806E-12 21 rho 1.72066532236521974 k-point: 7 -0.814 -0.183 -0.003 -0.003 (0.000) (0.000) (0.000) (0.000) ( Residual trace of H ---------------- ------------------ 0.549199064735682807 1 rho 6.06010343893346981 0.831414586795123228E-01 2 rho 5.78106082295417689 0.649323756172754969E-02 3 rho 1.80735211823896602 0.817163510517964040E-03 4 rho 1.80429099189469788 0.212597542085532791E-03 5 rho 1.80366775153747483 0.391181032740823677E-04 6 rho 1.80353336144894216 0.263920916888936287E-05 7 rho 1.80350410822089913 0.548292919489343370E-06 8 rho 1.80350188725547866 0.228214844244981912E-06 9 rho 1.80350153158265614 0.401619527862519380E-07 10 rho 1.80350134146052721 0.731968712146842216E-08 11 rho 1.80350130410930731 0.289824318849829460E-08 12 rho 1.80350129607119936 0.203862106655566020E-08 13 rho 1.80350129321369579 0.731417539644828854E-09 14 rho 1.80350129132934889 0.168598293921625337E-09 15 rho 1.80350129075411569 0.417065834651297871E-10 16 rho 1.80350129064706866 0.551853025675214817E-11 17 rho 1.80350129061766196 0.104317125295871297E-11 18 rho 1.80350129061327147 0.510867953443260319E-12 19 rho 1.80350129061239972 k-point: 8 -0.831 -0.113 0.012 0.012 (0.000) (0.000) (0.000) (0.000) ( Residual trace of H ---------------- ------------------ 0.527637101428291899 1 rho 6.05561295506826092 0.805097574924382997E-01 2 rho 5.77272502085562511 0.672005128148189541E-02 3 rho 1.89225434004803583 0.828696100776778926E-03 4 rho 1.88900774764124413 0.202648993973942665E-03 5 rho 1.88836626434667654 0.352720270749605499E-04 6 rho 1.88824026426381852 0.302985000289776609E-05 7 rho 1.88821608804879082 0.719365597146764848E-06 8 rho 1.88821383213072380 0.201520865213878236E-06 9 rho 1.88821341495389072 0.440673124891032939E-07 10 rho 1.88821322922402346 0.121941941467785233E-07 11 rho 1.88821318756798728 0.725831731397451147E-08 12 rho 1.88821317498524088 0.312525108722501815E-08 13 rho 1.88821316931125693 0.124541472041267594E-08 14 rho 1.88821316608666523 0.398087303267340760E-09 15 rho 1.88821316492088198 0.111439247685589823E-09 16 rho 1.88821316465255817 0.143539441444112589E-10 17 rho 1.88821316456789257 0.554364087565220535E-11 18 rho 1.88821316455482968 0.289588043899882524E-11 19 rho 1.88821316455076116 0.861501357117143261E-12 20 rho 1.88821316454810662 k-point: 9 -0.843 -0.044 0.026 0.026 (0.000) (0.000) (0.000) (0.000) ( Residual trace of H ---------------- ------------------ 0.486676109331589446 1 rho 6.03659848093238605 0.739868579952272648E-01 2 rho 5.76390982545774655 0.670349378807594005E-02 3 rho 1.96512977556552970 0.953030517398458714E-03 4 rho 1.96180140220135835 0.225672546569057324E-03 5 rho 1.96103136165462644 0.294940080195624167E-04 6 rho 1.96089694833645067 0.299331711938327791E-05 7 rho 1.96087771091659180 0.711454877282983852E-06 8 rho 1.96087556337820290 0.141429948283123502E-06 9 rho 1.96087517866834049 0.313574125799122861E-07 10 rho 1.96087506097493902 0.133715466559050579E-07 11 rho 1.96087503082975578 0.898909040534659868E-08 12 rho 1.96087501702777622 0.376386442036062605E-08 13 rho 1.96087500883274601 0.146034872130175203E-08 14 rho 1.96087500537150294 0.376309075632858083E-09 15 rho 1.96087500440957219 0.121752337344817649E-09 16 rho 1.96087500411888715 0.258467551403270493E-10 17 rho 1.96087500400472758 0.113969393437349079E-10 18 rho 1.96087500398290326 0.568653385027919386E-11 19 rho 1.96087500397333869 0.236498987146483477E-11 20 rho 1.96087500396818326 0.740839640794801233E-12 21 rho 1.96087500396635250 k-point: 10 -0.851 0.015 0.037 0.037 (0.000) (0.000) (0.000) (0.000) ( Residual trace of H ---------------- ------------------ 0.486607174364348971 1 rho 6.03449201616638398 0.730901719917631532E-01 2 rho 5.76183878745151556 0.679238978076470573E-02 3 rho 1.99749243255259801 0.113450759931557447E-02 4 rho 1.99437208149303191 0.228935108220087286E-03 5 rho 1.99324759524949968 0.487421342727520444E-04 6 rho 1.99311604297260025 0.400805631175469304E-05 7 rho 1.99308962967033043 0.396635400830476232E-06 8 rho 1.99308641415745180 0.106553359352956915E-06 9 rho 1.99308612126424856 0.165094562459907315E-07 10 rho 1.99308606631798924 0.184247391579469549E-08 11 rho 1.99308605452407761 0.207510008456283470E-09 12 rho 1.99308605299143915 0.374719292358487894E-10 13 rho 1.99308605288477425 0.690586003703902396E-11 14 rho 1.99308605286200580 0.770017424500592444E-12 15 rho 1.99308605285632723 k-point: 11 -0.853 0.041 0.041 0.041 (0.000) (0.000) (0.000) (0.000) ( 5.78501605987548828 SCFLOOP TIME AFTER ITERATION 1 WROTE BANDSTRUCTURE TO FILE BANDSTRUC! TOTAL COMPUTING TIME FOR JOB: 4.98 TOTAL ELAPSED COMPUTING TIME: 5.83