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 01:14:56 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 OPTIMIZING FOR INSULATOR (DIRECT ENERGY MINIMIZATION) ================ JOB: SELF-CONSISTENT FIELD ===================== 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 NORMALIZED EWALD ENERGY = -108.59104396 EWALD ANALYSIS ************** 1/3 ENERGY : ENERGY (RY) *V (RY*A.U.) -16.9858158735 -108.591043958 FORCES(CARTESIAN) : N COORD FORCE (RY/A.U.) A1 A2 A3 -X- -Y- -Z- 1 -0.125-0.125-0.125 0.000000 0.000000 0.000000 2 0.125 0.125 0.125 0.000000 0.000000 0.000000 STRESS(CARTESIAN) : SIGMA * V (RY) -XX- -YY- -ZZ- -XY- -YZ- -ZX- -5.661939 -5.661939 -5.661939 0.000000 0.000000 0.000000 K POINT GENERATION: ------------------ 10 K POINTS GENERATED BY PROGRAM FROM PARAMETERS : N = 4 4 4 S = 0.50 0.50 0.50 NB = 4 I W RK RKCAR EKIN 1 0.0312500 0.1250 0.1250 0.1250 0.077 0.077 0.077 0.018 2 0.0937500 0.1250 0.1250 0.3750 0.232 -0.077 0.232 0.114 3 0.0937500 0.1250 0.1250 0.6250 0.232 -0.387 0.232 0.258 4 0.0937500 0.1250 0.1250 0.8750 0.077 -0.232 0.077 0.066 5 0.0937500 0.1250 0.3750 0.3750 0.077 0.077 0.387 0.162 6 0.1875000 0.1250 0.3750 0.6250 0.232 -0.077 0.542 0.353 7 0.1875000 0.1250 0.3750 0.8750 -0.232 0.387 0.077 0.210 8 0.0937500 0.1250 0.6250 0.6250 0.077 0.077 0.697 0.497 9 0.0312500 0.3750 0.3750 0.3750 0.232 0.232 0.232 0.162 10 0.0937500 0.3750 0.3750 0.6250 0.387 0.077 0.387 0.305 HAMILTON MATRIX DIMENSIONS: --------------------------- K-POINT DIMENSION 1 0.1250 0.1250 0.1250 540 2 0.1250 0.1250 0.3750 553 3 0.1250 0.1250 0.6250 556 4 0.1250 0.1250 0.8750 554 5 0.1250 0.3750 0.3750 553 6 0.1250 0.3750 0.6250 550 7 0.1250 0.3750 0.8750 554 8 0.1250 0.6250 0.6250 554 9 0.3750 0.3750 0.3750 550 10 0.3750 0.3750 0.6250 547 SCREENING : ----------- MAX AND MIN OF CHARGE DENSITY 17.3294 1.7762 MAX AND MIN COMPLEX COMPONENT 0.0 0.0 ----------------- DIRECT MINIMIZATION OF ENERGY FUNCTIONAL ----------------- 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 = 0.462341 wavefunction- all k = 0.741577 mixing in scfloop = 2.869171 k-space NON-local = 0.134033 + 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 = 3.707886 occupied space in CG = 0.024719 Estimated total memory usage: 19.093 MBytes / proc Eigenvalues from submatrix diagonalization: ------------------------------------------- -0.11931685162580 0.60911083876698 0.68818821948755 0.68818821948755 0.95252053424370 0.95387545148699 0.95387545148699 1.18151698074068 1.32362329218201 Eigenvalues from submatrix diagonalization: ------------------------------------------- -0.03226855030592 0.40259510649908 0.55234662423499 0.65343588397508 0.99457782075391 1.01553640953772 1.03864321439557 1.24696973801625 1.26422998639923 Eigenvalues from submatrix diagonalization: ------------------------------------------- 0.05757469828756 0.24480171436815 0.55753258856762 0.59788283641349 0.94910789005364 1.05241695207506 1.05834639197461 1.31315023003675 1.43659585293205 Eigenvalues from submatrix diagonalization: ------------------------------------------- -0.07518836830503 0.50506919074786 0.61341483958250 0.63262630020047 0.90813208985306 1.04802257068901 1.08041073404409 1.12537619225744 1.37078022300033 Eigenvalues from submatrix diagonalization: ------------------------------------------- 0.00544244389391 0.40022085577846 0.52084411849484 0.54855461731151 0.85506261477155 0.98927611926648 1.22147696207434 1.22577453879490 1.56046670333124 Eigenvalues from submatrix diagonalization: ------------------------------------------- 0.13648319763472 0.25143373798136 0.41389813618986 0.49377751385596 0.93862334189505 1.07618413376052 1.16684053713354 1.31888826278470 1.41023948860120 Eigenvalues from submatrix diagonalization: ------------------------------------------- 0.03913813567707 0.32238928688984 0.47757227996672 0.57277108537779 0.97177459109557 1.03071214012965 1.15275071447911 1.20702247464189 1.46254525173422 Eigenvalues from submatrix diagonalization: ------------------------------------------- 0.12188959704237 0.26345889160985 0.45926248795729 0.51518215729455 0.82790830007642 0.91389884982792 1.38210316945003 1.40722907389636 1.59092216448143 Eigenvalues from submatrix diagonalization: ------------------------------------------- 0.00435335759743 0.30295731802853 0.63312592201455 0.63312592201455 0.96530504213126 1.00907875328723 1.00907875328723 1.32905915047840 1.43451184572970 Eigenvalues from submatrix diagonalization: ------------------------------------------- 0.09441899398136 0.26595293528671 0.42609821299911 0.57427754123558 0.90633479522325 1.16153879071944 1.19200978902537 1.28161079116679 1.37355119923081 2.59390020370483398 CGEMIN TIME EIGENVALUES FROM SUBMATRIX DIAGONALIZATION: KPOINT: 1 -0.119317 0.609111 0.688188 0.688188 0.952521 KPOINT: 2 -0.032269 0.402595 0.552347 0.653436 0.994578 KPOINT: 3 0.057575 0.244802 0.557533 0.597883 0.949108 KPOINT: 4 -0.075188 0.505069 0.613415 0.632626 0.908132 KPOINT: 5 0.005442 0.400221 0.520844 0.548555 0.855063 KPOINT: 6 0.136483 0.251434 0.413898 0.493778 0.938623 KPOINT: 7 0.039138 0.322389 0.477572 0.572771 0.971775 KPOINT: 8 0.121890 0.263459 0.459262 0.515182 0.827908 KPOINT: 9 0.004353 0.302957 0.633126 0.633126 0.965305 KPOINT: 10 0.094419 0.265953 0.426098 0.574278 0.906335 TOTAL ENERGY = -15.5713917827 1 iteration 1 total energy estimated error [Ryd]=0.219325 TOTAL ENERGY = -15.8468235080 2 iteration 2 total energy estimated error [Ryd]=0.324880E-01 TOTAL ENERGY = -15.8653540574 3 iteration 3 total energy estimated error [Ryd]=0.632671E-02 TOTAL ENERGY = -15.8715915999 4 iteration 4 total energy estimated error [Ryd]=0.280643E-02 TOTAL ENERGY = -15.8749163886 5 iteration 5 total energy estimated error [Ryd]=0.599893E-03 TOTAL ENERGY = -15.8755947867 6 iteration 6 total energy estimated error [Ryd]=0.138404E-03 TOTAL ENERGY = -15.8758105598 7 iteration 7 total energy estimated error [Ryd]=0.573352E-04 TOTAL ENERGY = -15.8759029058 8 iteration 8 total energy estimated error [Ryd]=0.205330E-04 TOTAL ENERGY = -15.8759413655 9 iteration 9 total energy estimated error [Ryd]=0.710495E-05 TOTAL ENERGY = -15.8759492030 10 iteration 10 total energy estimated error [Ryd]=0.188646E-05 TOTAL ENERGY = -15.8759522490 11 iteration 11 total energy estimated error [Ryd]=0.539227E-06 TOTAL ENERGY = -15.8759531567 12 iteration 12 total energy estimated error [Ryd]=0.302144E-06 TOTAL ENERGY = -15.8759537447 13 iteration 13 total energy estimated error [Ryd]=0.103612E-06 TOTAL ENERGY = -15.8759538713 14 iteration 14 total energy estimated error [Ryd]=0.280739E-07 TOTAL ENERGY = -15.8759539173 15 iteration 15 total energy estimated error [Ryd]=0.911754E-08 TOTAL ENERGY = -15.8759539333 16 iteration 16 total energy estimated error [Ryd]=0.425776E-08 TOTAL ENERGY = -15.8759539407 17 iteration 17 total energy estimated error [Ryd]=0.878058E-09 TOTAL ENERGY = -15.8759539419 18 iteration 18 total energy estimated error [Ryd]=0.283894E-09 TOTAL ENERGY = -15.8759539424 19 iteration 19 total energy estimated error [Ryd]=0.864092E-10 TOTAL ENERGY = -15.8759539426 20 iteration 20 total energy estimated error [Ryd]=0.381483E-10 vxc0= -0.680781708352064974 FINAL EIGENVALUES (WITHOUT VXC0): KPOINT: 1 -0.156884 0.603172 0.699994 0.699994 KPOINT: 2 -0.077696 0.376963 0.546884 0.664023 KPOINT: 3 0.011979 0.215206 0.550419 0.604176 KPOINT: 4 -0.116296 0.482770 0.621961 0.628654 KPOINT: 5 -0.036854 0.356756 0.519076 0.554801 KPOINT: 6 0.090940 0.207411 0.411884 0.496299 KPOINT: 7 -0.004172 0.286943 0.470031 0.575534 KPOINT: 8 0.076702 0.215527 0.460073 0.519001 KPOINT: 9 -0.043680 0.275802 0.640381 0.640381 KPOINT: 10 0.050005 0.226598 0.418211 0.579474 NUMBER OF UNCONVERGED POTENTIAL COMPONENTS: 0 LARGEST POTENTIAL DIFFERENCE: 0.00000 WITH KINETIC ENERGY: 99.665435 ITERATION NUMBER 1 : --------------------- BAND ENERGY = 2.7446009883 0.00000000 HXC CORRECTION = 1.2806417428 0.00000000 ------------------------------------------------------- KINETIC ENERGY = 6.1675215275 0.00000000 IONIC ENERGY = -4.2418604463 0.00000000 NONLOCAL ENERGY = -0.4617018357 0.00000000 HARTREE ENERGY = 1.0649575836 0.00000000 EXCHANGE CORRELATION = -4.8279182609 0.00000000 ------------------------------------------------------- ALPHA TERM = 3.4088633628 0.00000000 EWALD TERM = -16.9858158735 0.00000000 SMEARING CORRECTION = 0.0000000000 0.00000000 MAGNETIC CORRECTION = 0.0000000000 0.00000000 ------------------------------------------------------- NON-VARIATIONAL ETOT = -15.8759539426 0.00000000 TOTAL ENERGY = -15.8759539426 0.00000000 FORCE/STRESS ANALYSIS ********************* FORCES : COORD FORCE (Ry/a.u.) A1 A2 A3 -X- -Y- -Z- 1 -1.269 -1.269 -1.269 0.0000000000 0.0000000000 0.0000000000 2 1.269 1.269 1.269 0.0000000000 0.0000000000 0.0000000000 STRESS : SIGMA * V (Ry) (cartes) -XX- -YY- -ZZ- -XY- -YZ- -ZX- 0.00251070 0.00251070 0.00251070 0.00000000 0.00000000 0.00000000 SIGMA (GPa) -XX- -YY- -ZZ- -XY- -YZ- -ZX- 0.14135 0.14135 0.14135 0.00000 0.00000 0.00000 TOTAL COMPUTING TIME FOR JOB: 8.63 TOTAL ELAPSED COMPUTING TIME: 9.50