vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.29 06:43:35 running on 3 total cores distrk: each k-point on 3 cores, 1 groups distr: one band on NCORE= 1 cores, 3 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.77 1.11 0.73 0.75 0.32 NPAR = 3 POTCAR: PAW_PBE C 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE C 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.30 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06 0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06 1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06 1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE C 08Apr2002 : energy of atom 1 EATOM= -147.1560 kinetic energy error for atom= 0.0288 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 5 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.338 0.507 0.536- 31 1.24 8 1.41 7 1.46 9 1.87 2 0.411 0.367 0.519- 36 1.04 34 1.07 35 1.11 3 0.280 0.429 0.451- 37 1.11 39 1.13 38 1.16 8 1.84 4 0.043 0.805 0.270- 5 0.406 0.840 0.089- 6 0.474 0.762 0.246- 7 0.369 0.461 0.493- 9 1.12 42 1.31 1 1.46 17 2.09 8 2.18 8 0.306 0.511 0.467- 1 1.41 20 1.60 3 1.84 19 1.90 7 2.18 9 0.398 0.494 0.510- 7 1.12 32 1.51 42 1.71 1 1.87 10 0.004 0.994 0.411- 11 0.436 0.330 0.773- 26 2.11 12 0.110 0.805 0.712- 13 0.620 0.825 0.159- 14 0.541 0.405 0.227- 64 1.52 15 0.446 0.335 0.164- 28 1.70 30 1.98 16 0.472 0.356 0.430- 35 1.41 69 1.49 29 1.55 17 0.408 0.443 0.379- 7 2.09 18 0.330 0.597 0.673- 19 0.337 0.579 0.402- 8 1.90 20 0.271 0.549 0.528- 41 1.14 8 1.60 21 0.287 0.726 0.896- 22 0.730 0.544 0.202- 23 0.529 0.747 0.086- 24 0.600 0.032 0.100- 25 0.279 0.221 0.447- 26 0.467 0.398 0.861- 11 2.11 27 0.990 0.969 0.918- 28 0.456 0.405 0.226- 15 1.70 29 0.516 0.385 0.393- 16 1.55 30 0.459 0.272 0.066- 71 0.89 72 1.08 15 1.98 31 0.347 0.473 0.603- 1 1.24 32 0.375 0.550 0.559- 9 1.51 33 0.397 0.520 0.360- 34 0.403 0.337 0.576- 2 1.07 35 0.441 0.341 0.498- 2 1.11 16 1.41 36 0.385 0.357 0.474- 2 1.04 37 0.253 0.443 0.404- 3 1.11 38 0.263 0.424 0.520- 3 1.16 39 0.297 0.380 0.436- 3 1.13 40 0.304 0.573 0.340- 41 0.241 0.523 0.560- 20 1.14 42 0.368 0.489 0.414- 7 1.31 9 1.71 43 0.530 0.550 0.641- 44 0.548 0.047 0.056- 45 0.383 0.508 0.758- 46 0.419 0.181 0.814- 47 0.547 0.350 0.739- 48 0.443 0.461 0.835- 49 0.483 0.475 0.870- 50 0.748 0.437 0.780- 51 0.997 0.034 0.777- 52 0.704 0.705 0.215- 53 0.119 0.033 0.446- 54 0.317 0.555 0.211- 55 0.299 0.322 0.368- 56 0.444 0.816 0.635- 57 0.846 0.055 0.036- 58 0.461 0.828 0.208- 59 0.462 0.802 0.321- 60 0.426 0.773 0.231- 61 0.493 0.783 0.979- 62 0.567 0.948 0.322- 63 0.508 0.406 0.067- 64 0.575 0.364 0.279- 14 1.52 65 0.392 0.301 0.173- 66 0.419 0.395 0.086- 67 0.464 0.439 0.679- 68 0.411 0.291 0.355- 69 0.470 0.425 0.468- 16 1.49 70 0.560 0.369 0.521- 71 0.480 0.289 0.031- 30 0.89 72 0.462 0.221 0.089- 30 1.08 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | The distance between some ions is very small. Please check the | | nearest-neighbor list in the OUTCAR file. | | I HOPE YOU KNOW WHAT YOU ARE DOING! | | | ----------------------------------------------------------------------------- LATTYP: Found a simple orthorhombic cell. ALAT = 15.0000000000 B/A-ratio = 1.3333333333 C/A-ratio = 2.0000000000 Lattice vectors: A1 = ( 0.0000000000, 0.0000000000, -15.0000000000) A2 = ( 0.0000000000, 20.0000000000, 0.0000000000) A3 = ( 30.0000000000, 0.0000000000, 0.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 9000.0000 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667 position of ions in fractional coordinates (direct lattice) 0.338121510 0.507116820 0.536147330 0.410717520 0.366901900 0.519290570 0.280163280 0.429060350 0.450529180 0.042871730 0.805121740 0.270281320 0.406277920 0.840369350 0.089346500 0.473780440 0.762276120 0.245981610 0.369399840 0.461170850 0.492915140 0.306344570 0.511223350 0.466719330 0.398290460 0.493899330 0.509975250 0.003934030 0.994287810 0.410954220 0.436305800 0.329685130 0.772821120 0.110264970 0.804639760 0.712259190 0.619577920 0.825377320 0.158988490 0.541053450 0.404697690 0.226796690 0.445992420 0.335447840 0.164217770 0.471890340 0.356290250 0.430050480 0.408063100 0.442989000 0.379457600 0.329577070 0.596898290 0.672781690 0.336572160 0.579147270 0.402210520 0.270550060 0.548607770 0.527606360 0.286933190 0.726235920 0.896072710 0.730294250 0.543820900 0.202467490 0.528941200 0.747228970 0.085668370 0.600428430 0.031981700 0.100222080 0.279170290 0.221247000 0.446930020 0.467074110 0.398212540 0.860515780 0.989577840 0.969314420 0.918390120 0.455978640 0.404969260 0.226170150 0.516243390 0.384602140 0.392788030 0.459374780 0.272042460 0.066335940 0.347199880 0.473472830 0.603014290 0.375303420 0.549779780 0.559428840 0.397026150 0.520454140 0.360130300 0.402982020 0.336521840 0.576163000 0.441477970 0.340828250 0.498415480 0.385399080 0.356568700 0.473617360 0.253216340 0.442819980 0.403636280 0.263307700 0.424165210 0.519687100 0.297403710 0.379854150 0.436025250 0.303865900 0.572528330 0.340448350 0.240830750 0.522690290 0.560363210 0.368082950 0.488864400 0.413646560 0.529518800 0.550066880 0.641377480 0.547922970 0.047477760 0.055893190 0.382996140 0.508309780 0.758294320 0.419353560 0.181044680 0.814482250 0.547010760 0.349515810 0.738687780 0.442845230 0.460975400 0.835082540 0.483301340 0.474554970 0.869691780 0.747897800 0.437131040 0.780212580 0.996946770 0.034434880 0.777097450 0.704127780 0.705003950 0.215039800 0.119414300 0.032787290 0.445835400 0.317442350 0.554534790 0.211387290 0.299312550 0.321922040 0.368143060 0.444362760 0.816484420 0.635378800 0.846446190 0.055293180 0.036255260 0.461446820 0.828146750 0.208133520 0.462247400 0.802322430 0.320875460 0.425618480 0.772570170 0.230561710 0.493014950 0.783209710 0.978786430 0.567032490 0.948268570 0.321603420 0.507729080 0.405690560 0.067176390 0.574952340 0.363755110 0.278851580 0.392046940 0.300571350 0.172830180 0.419090820 0.395101970 0.085984750 0.463894340 0.439458210 0.678729660 0.410531050 0.290707420 0.354747110 0.469576730 0.425347860 0.467785840 0.559845310 0.368944570 0.520903170 0.480337690 0.289344960 0.031143140 0.461553570 0.220920320 0.089367500 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 59 60 60 61 61 62 62 63 63 64 64 65 65 66 66 67 67 68 68 69 69 70 70 71 71 72 72 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 1 1 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.033333333 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 1.000000000 Length of vectors 0.033333333 0.050000000 0.066666667 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 1 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 129 number of dos NEDOS = 301 number of ions NIONS = 72 non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8 total plane-waves NPLWV = ****** max r-space proj IRMAX = 2501 max aug-charges IRDMAX= 4568 dimension x,y,z NGX = 150 NGY = 98 NGZ = 80 dimension x,y,z NGXF= 300 NGYF= 196 NGZF= 160 support grid NGXF= 300 NGYF= 196 NGZF= 160 ions per type = 6 10 8 6 42 NGX,Y,Z is equivalent to a cutoff of 8.31, 8.15, 8.87 a.u. NGXF,Y,Z is equivalent to a cutoff of 16.62, 16.29, 17.73 a.u. SYSTEM = No title POSCAR = No title Startparameter for this run: NWRITE = 1 write-flag & timer PREC = normal normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 1 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 48.92 32.61 24.46*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 644.9 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = T real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = -0.00050 -0.00050 -0.00050 -0.00050 ROPT = -0.00050 Ionic relaxation EDIFFG = -.2E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 2 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.5000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.206E-25a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 16.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 12.01 28.09 16.00 14.00 1.00 Ionic Valenz ZVAL = 4.00 4.00 6.00 5.00 1.00 Atomic Wigner-Seitz radii RWIGS = 0.77 1.11 0.73 0.75 0.32 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 1.00 NELECT = 184.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00 ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 38 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.19E-07 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 125.00 843.54 Fermi-wavevector in a.u.,A,eV,Ry = 0.447645 0.845925 2.726412 0.200386 Thomas-Fermi vector in A = 1.426660 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = F correct potential (dipole corrections) IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = -- GGA type LEXCH = 8 internal setting for exchange type VOSKOWN= 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid LINTERFAST= F fast interpolation KINTER = 0 interpolate to denser k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run non-spin polarized calculation Variant of blocked Davidson Davidson routine will perform the subspace rotation perform sub-space diagonalisation after iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 37 real space projection scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 1 SIGMA = 0.20 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 9000.00 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 1.000 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 1.000 position of ions in fractional coordinates (direct lattice) 0.33812151 0.50711682 0.53614733 0.41071752 0.36690190 0.51929057 0.28016328 0.42906035 0.45052918 0.04287173 0.80512174 0.27028132 0.40627792 0.84036935 0.08934650 0.47378044 0.76227612 0.24598161 0.36939984 0.46117085 0.49291514 0.30634457 0.51122335 0.46671933 0.39829046 0.49389933 0.50997525 0.00393403 0.99428781 0.41095422 0.43630580 0.32968513 0.77282112 0.11026497 0.80463976 0.71225919 0.61957792 0.82537732 0.15898849 0.54105345 0.40469769 0.22679669 0.44599242 0.33544784 0.16421777 0.47189034 0.35629025 0.43005048 0.40806310 0.44298900 0.37945760 0.32957707 0.59689829 0.67278169 0.33657216 0.57914727 0.40221052 0.27055006 0.54860777 0.52760636 0.28693319 0.72623592 0.89607271 0.73029425 0.54382090 0.20246749 0.52894120 0.74722897 0.08566837 0.60042843 0.03198170 0.10022208 0.27917029 0.22124700 0.44693002 0.46707411 0.39821254 0.86051578 0.98957784 0.96931442 0.91839012 0.45597864 0.40496926 0.22617015 0.51624339 0.38460214 0.39278803 0.45937478 0.27204246 0.06633594 0.34719988 0.47347283 0.60301429 0.37530342 0.54977978 0.55942884 0.39702615 0.52045414 0.36013030 0.40298202 0.33652184 0.57616300 0.44147797 0.34082825 0.49841548 0.38539908 0.35656870 0.47361736 0.25321634 0.44281998 0.40363628 0.26330770 0.42416521 0.51968710 0.29740371 0.37985415 0.43602525 0.30386590 0.57252833 0.34044835 0.24083075 0.52269029 0.56036321 0.36808295 0.48886440 0.41364656 0.52951880 0.55006688 0.64137748 0.54792297 0.04747776 0.05589319 0.38299614 0.50830978 0.75829432 0.41935356 0.18104468 0.81448225 0.54701076 0.34951581 0.73868778 0.44284523 0.46097540 0.83508254 0.48330134 0.47455497 0.86969178 0.74789780 0.43713104 0.78021258 0.99694677 0.03443488 0.77709745 0.70412778 0.70500395 0.21503980 0.11941430 0.03278729 0.44583540 0.31744235 0.55453479 0.21138729 0.29931255 0.32192204 0.36814306 0.44436276 0.81648442 0.63537880 0.84644619 0.05529318 0.03625526 0.46144682 0.82814675 0.20813352 0.46224740 0.80232243 0.32087546 0.42561848 0.77257017 0.23056171 0.49301495 0.78320971 0.97878643 0.56703249 0.94826857 0.32160342 0.50772908 0.40569056 0.06717639 0.57495234 0.36375511 0.27885158 0.39204694 0.30057135 0.17283018 0.41909082 0.39510197 0.08598475 0.46389434 0.43945821 0.67872966 0.41053105 0.29070742 0.35474711 0.46957673 0.42534786 0.46778584 0.55984531 0.36894457 0.52090317 0.48033769 0.28934496 0.03114314 0.46155357 0.22092032 0.08936750 position of ions in cartesian coordinates (Angst): 10.14364530 10.14233640 8.04220995 12.32152560 7.33803800 7.78935855 8.40489840 8.58120700 6.75793770 1.28615190 16.10243480 4.05421980 12.18833760 16.80738700 1.34019750 14.21341320 15.24552240 3.68972415 11.08199520 9.22341700 7.39372710 9.19033710 10.22446700 7.00078995 11.94871380 9.87798660 7.64962875 0.11802090 19.88575620 6.16431330 13.08917400 6.59370260 11.59231680 3.30794910 16.09279520 10.68388785 18.58733760 16.50754640 2.38482735 16.23160350 8.09395380 3.40195035 13.37977260 6.70895680 2.46326655 14.15671020 7.12580500 6.45075720 12.24189300 8.85978000 5.69186400 9.88731210 11.93796580 10.09172535 10.09716480 11.58294540 6.03315780 8.11650180 10.97215540 7.91409540 8.60799570 14.52471840 13.44109065 21.90882750 10.87641800 3.03701235 15.86823600 14.94457940 1.28502555 18.01285290 0.63963400 1.50333120 8.37510870 4.42494000 6.70395030 14.01222330 7.96425080 12.90773670 29.68733520 19.38628840 13.77585180 13.67935920 8.09938520 3.39255225 15.48730170 7.69204280 5.89182045 13.78124340 5.44084920 0.99503910 10.41599640 9.46945660 9.04521435 11.25910260 10.99559560 8.39143260 11.91078450 10.40908280 5.40195450 12.08946060 6.73043680 8.64244500 13.24433910 6.81656500 7.47623220 11.56197240 7.13137400 7.10426040 7.59649020 8.85639960 6.05454420 7.89923100 8.48330420 7.79530650 8.92211130 7.59708300 6.54037875 9.11597700 11.45056660 5.10672525 7.22492250 10.45380580 8.40544815 11.04248850 9.77728800 6.20469840 15.88556400 11.00133760 9.62066220 16.43768910 0.94955520 0.83839785 11.48988420 10.16619560 11.37441480 12.58060680 3.62089360 12.21723375 16.41032280 6.99031620 11.08031670 13.28535690 9.21950800 12.52623810 14.49904020 9.49109940 13.04537670 22.43693400 8.74262080 11.70318870 29.90840310 0.68869760 11.65646175 21.12383340 14.10007900 3.22559700 3.58242900 0.65574580 6.68753100 9.52327050 11.09069580 3.17080935 8.97937650 6.43844080 5.52214590 13.33088280 16.32968840 9.53068200 25.39338570 1.10586360 0.54382890 13.84340460 16.56293500 3.12200280 13.86742200 16.04644860 4.81313190 12.76855440 15.45140340 3.45842565 14.79044850 15.66419420 14.68179645 17.01097470 18.96537140 4.82405130 15.23187240 8.11381120 1.00764585 17.24857020 7.27510220 4.18277370 11.76140820 6.01142700 2.59245270 12.57272460 7.90203940 1.28977125 13.91683020 8.78916420 10.18094490 12.31593150 5.81414840 5.32120665 14.08730190 8.50695720 7.01678760 16.79535930 7.37889140 7.81354755 14.41013070 5.78689920 0.46714710 13.84660710 4.41840640 1.34051250 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 163657 maximum and minimum number of plane-waves per node : 163657 163657 maximum number of plane-waves: 163657 maximum index in each direction: IXMAX= 48 IYMAX= 32 IZMAX= 24 IXMIN= -48 IYMIN= -32 IZMIN= -24 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 196 to avoid them WARNING: aliasing errors must be expected set NGY to 140 to avoid them WARNING: aliasing errors must be expected set NGZ to 98 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 563017. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7985. kBytes fftplans : 111241. kBytes grid : 300664. kBytes one-center: 221. kBytes wavefun : 112906. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 97 NGY = 65 NGZ = 49 (NGX =300 NGY =196 NGZ =160) gives a total of 308945 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 184.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2390 Maximum index for augmentation-charges 1417 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.085 Maximum number of real-space cells 2x 3x 4 Maximum number of reciprocal cells 4x 3x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 312 total energy-change (2. order) : 0.1293924E+04 (-0.4094090E+04) number of electron 184.0000000 magnetization augmentation part 184.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 10023.00426179 -Hartree energ DENC = -15880.63074322 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 387.86425905 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.00202751 eigenvalues EBANDS = -882.16557578 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1293.92418153 eV energy without entropy = 1293.92215402 energy(sigma->0) = 1293.92350569 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 417 total energy-change (2. order) :-0.9803954E+03 (-0.9438374E+03) number of electron 184.0000000 magnetization augmentation part 184.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 10023.00426179 -Hartree energ DENC = -15880.63074322 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 387.86425905 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.06333895 eigenvalues EBANDS = -1862.49563052 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 313.52876033 eV energy without entropy = 313.59209928 energy(sigma->0) = 313.54987331 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) :-0.4336362E+03 (-0.3886290E+03) number of electron 184.0000000 magnetization augmentation part 184.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 10023.00426179 -Hartree energ DENC = -15880.63074322 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 387.86425905 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.04457164 eigenvalues EBANDS = -2296.15059275 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -120.10743458 eV energy without entropy = -120.06286294 energy(sigma->0) = -120.09257737 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.8397507E+02 (-0.6978731E+02) number of electron 184.0000000 magnetization augmentation part 184.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 10023.00426179 -Hartree energ DENC = -15880.63074322 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 387.86425905 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.12164615 eigenvalues EBANDS = -2380.04858858 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -204.08250492 eV energy without entropy = -203.96085877 energy(sigma->0) = -204.04195620 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 381 total energy-change (2. order) :-0.8466529E+01 (-0.7454724E+01) number of electron 184.0000149 magnetization augmentation part 6.7596970 magnetization Broyden mixing: rms(total) = 0.51958E+01 rms(broyden)= 0.51929E+01 rms(prec ) = 0.56992E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 10023.00426179 -Hartree energ DENC = -15880.63074322 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 387.86425905 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.00464514 eigenvalues EBANDS = -2388.64140886 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -212.54903392 eV energy without entropy = -212.55367906 energy(sigma->0) = -212.55058230 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.1350121E+03 (-0.4944071E+02) number of electron 184.0000028 magnetization augmentation part -1.4056852 magnetization Broyden mixing: rms(total) = 0.87297E+01 rms(broyden)= 0.87246E+01 rms(prec ) = 0.96786E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3464 0.3464 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 10023.00426179 -Hartree energ DENC = -16579.00976811 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 412.78634166 PAW double counting = 8961.88661544 -8816.75404659 entropy T*S EENTRO = -0.07829040 eigenvalues EBANDS = -1844.63798115 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -347.56116176 eV energy without entropy = -347.48287136 energy(sigma->0) = -347.53506496 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 312 total energy-change (2. order) : 0.1628778E+03 (-0.1958107E+02) number of electron 184.0000137 magnetization augmentation part 4.2548447 magnetization Broyden mixing: rms(total) = 0.42881E+01 rms(broyden)= 0.42826E+01 rms(prec ) = 0.47863E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3391 0.4019 0.2763 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 10023.00426179 -Hartree energ DENC = -16241.89921634 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 402.08158888 PAW double counting = 9250.11575269 -9102.80823160 entropy T*S EENTRO = 0.02412889 eigenvalues EBANDS = -2010.44335282 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -184.68336292 eV energy without entropy = -184.70749180 energy(sigma->0) = -184.69140588 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) : 0.1928928E+02 (-0.9498411E+01) number of electron 184.0000002 magnetization augmentation part 2.6981370 magnetization Broyden mixing: rms(total) = 0.52860E+01 rms(broyden)= 0.52821E+01 rms(prec ) = 0.58619E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3306 0.4356 0.4356 0.1208 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 10023.00426179 -Hartree energ DENC = -16234.27781085 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 402.64820984 PAW double counting = 9794.36462242 -9647.05964968 entropy T*S EENTRO = -0.05383439 eigenvalues EBANDS = -1999.26158277 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -165.39407803 eV energy without entropy = -165.34024365 energy(sigma->0) = -165.37613324 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) : 0.1545028E+02 (-0.6228161E+01) number of electron 184.0000148 magnetization augmentation part 3.4671301 magnetization Broyden mixing: rms(total) = 0.34232E+01 rms(broyden)= 0.34141E+01 rms(prec ) = 0.37484E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3351 0.5223 0.5223 0.1787 0.1172 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 10023.00426179 -Hartree energ DENC = -16223.19599384 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 403.21233265 PAW double counting = 10205.14827247 -10057.60611015 entropy T*S EENTRO = -0.36940073 eigenvalues EBANDS = -1995.37886209 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -149.94379430 eV energy without entropy = -149.57439357 energy(sigma->0) = -149.82066073 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) :-0.6137801E+01 (-0.8797482E+01) number of electron 184.0000044 magnetization augmentation part 3.2124453 magnetization Broyden mixing: rms(total) = 0.37507E+01 rms(broyden)= 0.37434E+01 rms(prec ) = 0.41819E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3740 0.9828 0.3637 0.2823 0.1206 0.1206 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 10023.00426179 -Hartree energ DENC = -16205.10122714 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 403.88852823 PAW double counting = 10696.60589671 -10548.89935965 entropy T*S EENTRO = -0.23822662 eigenvalues EBANDS = -2020.58317388 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -156.08159497 eV energy without entropy = -155.84336835 energy(sigma->0) = -156.00218610 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.1751138E+01 (-0.2705498E+01) number of electron 184.0000086 magnetization augmentation part 3.6057901 magnetization Broyden mixing: rms(total) = 0.43296E+01 rms(broyden)= 0.43263E+01 rms(prec ) = 0.49481E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3734 1.2066 0.3378 0.3268 0.1294 0.1294 0.1106 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 10023.00426179 -Hartree energ DENC = -16189.47953087 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 403.89259400 PAW double counting = 11536.32862738 -11388.51568570 entropy T*S EENTRO = -0.04790022 eigenvalues EBANDS = -2038.25680449 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -157.83273252 eV energy without entropy = -157.78483229 energy(sigma->0) = -157.81676577 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) : 0.2269558E+01 (-0.2888106E+01) number of electron 184.0000098 magnetization augmentation part 3.2749132 magnetization Broyden mixing: rms(total) = 0.41478E+01 rms(broyden)= 0.41437E+01 rms(prec ) = 0.46205E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3813 1.4588 0.3491 0.3491 0.1842 0.1162 0.1162 0.0959 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 10023.00426179 -Hartree energ DENC = -16206.14896067 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 404.32545416 PAW double counting = 12115.32095736 -11967.52902247 entropy T*S EENTRO = -0.33308310 eigenvalues EBANDS = -2019.44448744 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -155.56317477 eV energy without entropy = -155.23009166 energy(sigma->0) = -155.45214707 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.3385944E+01 (-0.1587473E+01) number of electron 184.0000117 magnetization augmentation part 4.2391694 magnetization Broyden mixing: rms(total) = 0.29686E+01 rms(broyden)= 0.29641E+01 rms(prec ) = 0.33520E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3779 1.5430 0.4000 0.4000 0.1895 0.1895 0.1110 0.1110 0.0793 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 10023.00426179 -Hartree energ DENC = -16212.64023889 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 404.53505122 PAW double counting = 12728.22981592 -12580.49610595 entropy T*S EENTRO = -0.22080109 eigenvalues EBANDS = -2009.83091891 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -152.17723031 eV energy without entropy = -151.95642922 energy(sigma->0) = -152.10362995 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) : 0.1846914E+01 (-0.2879273E+01) number of electron 184.0000155 magnetization augmentation part 4.1563441 magnetization Broyden mixing: rms(total) = 0.28766E+01 rms(broyden)= 0.28728E+01 rms(prec ) = 0.32811E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3824 1.6386 0.4769 0.4769 0.2266 0.2266 0.1130 0.1130 0.1001 0.0697 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 10023.00426179 -Hartree energ DENC = -16204.29924375 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 404.70075483 PAW double counting = 12958.68436470 -12811.04135516 entropy T*S EENTRO = -0.22004643 eigenvalues EBANDS = -2016.40075798 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -150.33031639 eV energy without entropy = -150.11026996 energy(sigma->0) = -150.25696758 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) : 0.3917240E+01 (-0.1167796E+01) number of electron 184.0000071 magnetization augmentation part 3.7645985 magnetization Broyden mixing: rms(total) = 0.27801E+01 rms(broyden)= 0.27754E+01 rms(prec ) = 0.31376E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3769 1.7681 0.4836 0.4836 0.2935 0.1710 0.1710 0.1237 0.1237 0.0891 0.0619 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 10023.00426179 -Hartree energ DENC = -16222.21898293 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 404.99988747 PAW double counting = 13265.18088251 -13117.58282255 entropy T*S EENTRO = -0.22780531 eigenvalues EBANDS = -1994.81020294 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -146.41307637 eV energy without entropy = -146.18527106 energy(sigma->0) = -146.33714126 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.1927796E+01 (-0.1002977E+01) number of electron 184.0000135 magnetization augmentation part 3.9158795 magnetization Broyden mixing: rms(total) = 0.26202E+01 rms(broyden)= 0.26156E+01 rms(prec ) = 0.30322E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3695 1.8173 0.5116 0.5116 0.3582 0.1961 0.1961 0.1195 0.1195 0.1046 0.0768 0.0538 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 10023.00426179 -Hartree energ DENC = -16227.36320134 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 405.29696097 PAW double counting = 13530.70755496 -13383.15367596 entropy T*S EENTRO = 0.04548962 eigenvalues EBANDS = -1988.26437581 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -144.48528018 eV energy without entropy = -144.53076980 energy(sigma->0) = -144.50044338 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 273 total energy-change (2. order) : 0.1036245E+01 (-0.6827626E+00) number of electron 184.0000154 magnetization augmentation part 3.0996927 magnetization Broyden mixing: rms(total) = 0.30253E+01 rms(broyden)= 0.30166E+01 rms(prec ) = 0.33410E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3623 1.8469 0.5494 0.5494 0.4457 0.2143 0.2143 0.1158 0.1158 0.1095 0.0784 0.0591 0.0494 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 10023.00426179 -Hartree energ DENC = -16228.98133079 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 405.49291934 PAW double counting = 13680.47242565 -13532.99075697 entropy T*S EENTRO = -0.31943778 eigenvalues EBANDS = -1985.36882158 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -143.44903474 eV energy without entropy = -143.12959696 energy(sigma->0) = -143.34255548 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 360 total energy-change (2. order) : 0.1375073E+01 (-0.5831018E+00) number of electron 184.0000088 magnetization augmentation part 3.4756450 magnetization Broyden mixing: rms(total) = 0.20341E+01 rms(broyden)= 0.20282E+01 rms(prec ) = 0.22992E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3540 1.8794 0.5898 0.5898 0.4694 0.2211 0.2211 0.1252 0.1252 0.0947 0.0947 0.0833 0.0540 0.0540 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 10023.00426179 -Hartree energ DENC = -16228.80722792 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 405.54970240 PAW double counting = 13770.44428783 -13622.90125712 entropy T*S EENTRO = -0.52884613 eigenvalues EBANDS = -1984.07658784 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -142.07396140 eV energy without entropy = -141.54511527 energy(sigma->0) = -141.89767935 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1131432E+01 (-0.7191555E+00) number of electron 184.0000083 magnetization augmentation part 3.4808546 magnetization Broyden mixing: rms(total) = 0.33299E+01 rms(broyden)= 0.33270E+01 rms(prec ) = 0.37671E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3438 1.9338 0.6032 0.6032 0.4568 0.3029 0.1659 0.1498 0.1498 0.1114 0.1114 0.0795 0.0641 0.0487 0.0319 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 10023.00426179 -Hartree energ DENC = -16227.03643580 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 405.39585737 PAW double counting = 13837.28849654 -13689.71153402 entropy T*S EENTRO = -0.22654066 eigenvalues EBANDS = -1987.16120445 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -143.20539364 eV energy without entropy = -142.97885298 energy(sigma->0) = -143.12988008 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) : 0.5987317E+00 (-0.4768709E+00) number of electron 184.0000108 magnetization augmentation part 3.0162670 magnetization Broyden mixing: rms(total) = 0.32957E+01 rms(broyden)= 0.32898E+01 rms(prec ) = 0.36589E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3394 1.9847 0.6298 0.6298 0.4684 0.3466 0.1788 0.1788 0.1635 0.1130 0.1130 0.0891 0.0707 0.0494 0.0494 0.0269 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 10023.00426179 -Hartree energ DENC = -16228.91839042 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 405.46650673 PAW double counting = 13939.50679656 -13791.90929040 entropy T*S EENTRO = -0.47601572 eigenvalues EBANDS = -1984.52223607 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -142.60666193 eV energy without entropy = -142.13064620 energy(sigma->0) = -142.44799002 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.7535675E+00 (-0.5061961E+00) number of electron 184.0000103 magnetization augmentation part 3.3393951 magnetization Broyden mixing: rms(total) = 0.19036E+01 rms(broyden)= 0.18974E+01 rms(prec ) = 0.21966E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3380 2.0262 0.6204 0.6204 0.5840 0.3029 0.3029 0.1844 0.1335 0.1335 0.1148 0.1148 0.0738 0.0738 0.0478 0.0478 0.0266 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 10023.00426179 -Hartree energ DENC = -16226.65037908 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 405.61022338 PAW double counting = 14017.57925327 -13869.94903991 entropy T*S EENTRO = -0.49649275 eigenvalues EBANDS = -1986.19262673 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -141.85309444 eV energy without entropy = -141.35660169 energy(sigma->0) = -141.68759686 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.3323124E+00 (-0.6010970E+00) number of electron 184.0000127 magnetization augmentation part 4.0504419 magnetization Broyden mixing: rms(total) = 0.22301E+01 rms(broyden)= 0.22265E+01 rms(prec ) = 0.24855E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3352 2.0205 0.7126 0.7126 0.4202 0.4202 0.3740 0.1589 0.1589 0.1484 0.1124 0.1124 0.0858 0.0692 0.0692 0.0478 0.0478 0.0268 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 10023.00426179 -Hartree energ DENC = -16228.96531996 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 405.27904979 PAW double counting = 14099.36696063 -13951.71846921 entropy T*S EENTRO = -0.19924516 eigenvalues EBANDS = -1984.19435034 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -142.18540685 eV energy without entropy = -141.98616169 energy(sigma->0) = -142.11899180 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 372 total energy-change (2. order) : 0.5996140E+00 (-0.4693799E+00) number of electron 184.0000080 magnetization augmentation part 3.1410596 magnetization Broyden mixing: rms(total) = 0.18530E+01 rms(broyden)= 0.18500E+01 rms(prec ) = 0.20743E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3361 2.0710 0.7329 0.7329 0.4504 0.4504 0.4178 0.1939 0.1939 0.1276 0.1276 0.1120 0.1120 0.0758 0.0758 0.0518 0.0518 0.0448 0.0267 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 10023.00426179 -Hartree energ DENC = -16227.37037841 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 405.25903063 PAW double counting = 14124.31246784 -13976.66925334 entropy T*S EENTRO = -0.72032468 eigenvalues EBANDS = -1984.64330229 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -141.58579286 eV energy without entropy = -140.86546818 energy(sigma->0) = -141.34568463 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.3075822E-01 (-0.2253164E+00) number of electron 184.0000096 magnetization augmentation part 3.5045583 magnetization Broyden mixing: rms(total) = 0.20027E+01 rms(broyden)= 0.20019E+01 rms(prec ) = 0.22280E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3364 2.0965 0.7869 0.7869 0.5054 0.5054 0.3850 0.2065 0.2065 0.1444 0.1444 0.1127 0.1127 0.0800 0.0717 0.0717 0.0515 0.0515 0.0455 0.0267 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 10023.00426179 -Hartree energ DENC = -16224.57145675 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 405.01995084 PAW double counting = 14170.34613159 -14022.65863477 entropy T*S EENTRO = -0.90664993 eigenvalues EBANDS = -1987.09185944 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -141.61655108 eV energy without entropy = -140.70990115 energy(sigma->0) = -141.31433444 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5466577E-01 (-0.2536222E+00) number of electron 184.0000079 magnetization augmentation part 3.0686492 magnetization Broyden mixing: rms(total) = 0.20421E+01 rms(broyden)= 0.20404E+01 rms(prec ) = 0.22726E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3430 2.1265 0.8926 0.8926 0.5813 0.5813 0.2902 0.2474 0.2297 0.1603 0.1603 0.1134 0.1134 0.1017 0.0750 0.0750 0.0556 0.0497 0.0457 0.0408 0.0267 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 10023.00426179 -Hartree energ DENC = -16227.44866649 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 405.11684991 PAW double counting = 14203.41915990 -14055.73672539 entropy T*S EENTRO = -0.90487898 eigenvalues EBANDS = -1984.25359166 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -141.56188531 eV energy without entropy = -140.65700634 energy(sigma->0) = -141.26025899 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.1466071E+00 (-0.3176736E+00) number of electron 184.0000098 magnetization augmentation part 3.5361695 magnetization Broyden mixing: rms(total) = 0.17994E+01 rms(broyden)= 0.17957E+01 rms(prec ) = 0.20362E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3403 2.2021 0.8430 0.8430 0.6248 0.6248 0.3402 0.3402 0.1862 0.1862 0.1439 0.1439 0.1129 0.1129 0.0836 0.0738 0.0738 0.0514 0.0514 0.0448 0.0267 0.0381 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 10023.00426179 -Hartree energ DENC = -16226.00850274 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 405.05009574 PAW double counting = 14229.54385969 -14081.85044619 entropy T*S EENTRO = -0.53189183 eigenvalues EBANDS = -1986.15757445 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -141.70849239 eV energy without entropy = -141.17660056 energy(sigma->0) = -141.53119511 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.3898314E+00 (-0.8191464E-01) number of electron 184.0000112 magnetization augmentation part 3.5657894 magnetization Broyden mixing: rms(total) = 0.12391E+01 rms(broyden)= 0.12382E+01 rms(prec ) = 0.13966E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3328 2.2082 0.8382 0.7769 0.7769 0.4705 0.4705 0.3268 0.2004 0.2004 0.1457 0.1457 0.1110 0.1110 0.0973 0.0860 0.0715 0.0715 0.0520 0.0520 0.0448 0.0267 0.0386 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 10023.00426179 -Hartree energ DENC = -16225.08232588 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 405.00130521 PAW double counting = 14261.94991080 -14114.23316190 entropy T*S EENTRO = -0.90970881 eigenvalues EBANDS = -1986.29064777 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -141.31866096 eV energy without entropy = -140.40895215 energy(sigma->0) = -141.01542469 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.1020873E+00 (-0.1527211E+00) number of electron 184.0000102 magnetization augmentation part 3.5701588 magnetization Broyden mixing: rms(total) = 0.60720E+00 rms(broyden)= 0.60566E+00 rms(prec ) = 0.72753E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3379 2.2329 0.9360 0.9360 0.6331 0.6331 0.3854 0.3854 0.2392 0.1797 0.1797 0.1484 0.1484 0.1120 0.1120 0.0900 0.0736 0.0736 0.0615 0.0514 0.0514 0.0447 0.0267 0.0385 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 10023.00426179 -Hartree energ DENC = -16223.11896975 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 404.96423300 PAW double counting = 14269.86822251 -14122.14797738 entropy T*S EENTRO = -0.95619032 eigenvalues EBANDS = -1988.07185909 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -141.21657364 eV energy without entropy = -140.26038332 energy(sigma->0) = -140.89784354 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.1717393E-01 (-0.8889322E-01) number of electron 184.0000093 magnetization augmentation part 3.1580885 magnetization Broyden mixing: rms(total) = 0.83586E+00 rms(broyden)= 0.83494E+00 rms(prec ) = 0.92356E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3440 2.2435 1.1360 0.8168 0.7187 0.7187 0.3903 0.3903 0.3261 0.1981 0.1981 0.1453 0.1453 0.1113 0.1113 0.1021 0.0900 0.0735 0.0735 0.0542 0.0517 0.0517 0.0447 0.0267 0.0384 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 10023.00426179 -Hartree energ DENC = -16225.43366424 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 404.94185368 PAW double counting = 14280.18182348 -14132.45600184 entropy T*S EENTRO = -1.12664267 eigenvalues EBANDS = -1985.58708336 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -141.23374758 eV energy without entropy = -140.10710490 energy(sigma->0) = -140.85820002 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 399 total energy-change (2. order) : 0.1905728E-01 (-0.4279434E-01) number of electron 184.0000086 magnetization augmentation part 3.2002532 magnetization Broyden mixing: rms(total) = 0.83261E+00 rms(broyden)= 0.83216E+00 rms(prec ) = 0.93148E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3434 2.2669 1.1741 0.8387 0.8387 0.5039 0.5039 0.3868 0.3868 0.2057 0.2057 0.1463 0.1463 0.1513 0.1125 0.1125 0.1062 0.0836 0.0733 0.0733 0.0553 0.0514 0.0514 0.0446 0.0267 0.0384 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 10023.00426179 -Hartree energ DENC = -16224.25800994 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 404.89088686 PAW double counting = 14282.30714161 -14134.57428687 entropy T*S EENTRO = -1.13743360 eigenvalues EBANDS = -1986.68895574 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -141.21469029 eV energy without entropy = -140.07725669 energy(sigma->0) = -140.83554576 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 390 total energy-change (2. order) : 0.7290863E-01 (-0.3338380E-01) number of electron 184.0000099 magnetization augmentation part 3.4492081 magnetization Broyden mixing: rms(total) = 0.23431E+00 rms(broyden)= 0.23290E+00 rms(prec ) = 0.26137E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3596 2.2770 1.4078 0.9877 0.7217 0.7217 0.4561 0.4561 0.3421 0.3421 0.1952 0.1952 0.1463 0.1463 0.1295 0.1123 0.1123 0.1013 0.0838 0.0734 0.0734 0.0551 0.0514 0.0514 0.0446 0.0267 0.0384 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 10023.00426179 -Hartree energ DENC = -16223.00791772 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 404.84833726 PAW double counting = 14284.24967928 -14136.50092958 entropy T*S EENTRO = -1.11110185 eigenvalues EBANDS = -1987.86581644 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -141.14178166 eV energy without entropy = -140.03067982 energy(sigma->0) = -140.77141438 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.4547007E-01 (-0.1395991E-01) number of electron 184.0000100 magnetization augmentation part 3.3511079 magnetization Broyden mixing: rms(total) = 0.33101E+00 rms(broyden)= 0.33046E+00 rms(prec ) = 0.37931E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3678 2.2332 1.8222 0.8537 0.7833 0.7833 0.4859 0.4859 0.3517 0.3517 0.1966 0.1966 0.1456 0.1456 0.1565 0.1124 0.1124 0.1151 0.1014 0.0842 0.0734 0.0734 0.0552 0.0514 0.0514 0.0446 0.0267 0.0384 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 10023.00426179 -Hartree energ DENC = -16222.75285783 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 404.79156537 PAW double counting = 14282.69990194 -14134.93626484 entropy T*S EENTRO = -1.14989666 eigenvalues EBANDS = -1988.08566710 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -141.18725173 eV energy without entropy = -140.03735507 energy(sigma->0) = -140.80395284 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 288 total energy-change (2. order) :-0.1189085E-02 (-0.1616915E-01) number of electron 184.0000102 magnetization augmentation part 3.5121509 magnetization Broyden mixing: rms(total) = 0.36042E+00 rms(broyden)= 0.35993E+00 rms(prec ) = 0.40336E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3711 2.2598 1.8507 0.9000 0.8267 0.8267 0.5018 0.5018 0.3584 0.3584 0.2780 0.1940 0.1940 0.1460 0.1460 0.1323 0.1122 0.1122 0.0998 0.0915 0.0855 0.0734 0.0734 0.0552 0.0514 0.0514 0.0446 0.0267 0.0384 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 10023.00426179 -Hartree energ DENC = -16221.70637835 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 404.74894977 PAW double counting = 14276.89421441 -14129.12340657 entropy T*S EENTRO = -1.05123933 eigenvalues EBANDS = -1989.19654814 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -141.18844082 eV energy without entropy = -140.13720148 energy(sigma->0) = -140.83802771 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.6150955E-02 (-0.1422628E-01) number of electron 184.0000094 magnetization augmentation part 3.3260622 magnetization Broyden mixing: rms(total) = 0.33476E+00 rms(broyden)= 0.33435E+00 rms(prec ) = 0.37584E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3670 2.2950 1.7707 0.9188 0.8341 0.8341 0.5070 0.4829 0.4829 0.3459 0.3459 0.1956 0.1956 0.1462 0.1462 0.1361 0.1122 0.1122 0.1048 0.0996 0.0830 0.0734 0.0734 0.0791 0.0552 0.0514 0.0514 0.0446 0.0267 0.0384 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 10023.00426179 -Hartree energ DENC = -16221.99655492 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 404.74714177 PAW double counting = 14277.21063166 -14129.43908762 entropy T*S EENTRO = -1.14736665 eigenvalues EBANDS = -1988.81532339 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -141.19459177 eV energy without entropy = -140.04722512 energy(sigma->0) = -140.81213622 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 35) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.9254535E-04 (-0.6816859E-02) number of electron 184.0000098 magnetization augmentation part 3.4565167 magnetization Broyden mixing: rms(total) = 0.11779E+00 rms(broyden)= 0.11728E+00 rms(prec ) = 0.14178E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3701 2.3022 1.8639 0.9056 0.9056 0.8007 0.5855 0.5855 0.4062 0.4062 0.3297 0.2044 0.1948 0.1948 0.1462 0.1462 0.1354 0.1122 0.1122 0.0976 0.0976 0.0844 0.0734 0.0734 0.0703 0.0267 0.0552 0.0514 0.0514 0.0446 0.0384 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 10023.00426179 -Hartree energ DENC = -16221.50267996 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 404.73129981 PAW double counting = 14278.47028421 -14130.69640753 entropy T*S EENTRO = -1.08681038 eigenvalues EBANDS = -1989.35615276 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -141.19449923 eV energy without entropy = -140.10768885 energy(sigma->0) = -140.83222910 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 36) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1048327E-01 (-0.3028134E-02) number of electron 184.0000093 magnetization augmentation part 3.3501010 magnetization Broyden mixing: rms(total) = 0.21270E+00 rms(broyden)= 0.21255E+00 rms(prec ) = 0.23656E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3733 2.2691 2.0628 0.8544 0.8544 0.7705 0.7705 0.4870 0.4870 0.3975 0.3975 0.2801 0.1953 0.1953 0.1462 0.1462 0.1481 0.1122 0.1122 0.1225 0.0984 0.0984 0.0846 0.0734 0.0734 0.0267 0.0675 0.0552 0.0514 0.0514 0.0446 0.0384 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 10023.00426179 -Hartree energ DENC = -16221.68340743 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 404.72463588 PAW double counting = 14277.68401371 -14129.91222427 entropy T*S EENTRO = -1.13441899 eigenvalues EBANDS = -1989.12954878 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -141.20498249 eV energy without entropy = -140.07056350 energy(sigma->0) = -140.82684283 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 37) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.2475773E-02 (-0.1274055E-02) number of electron 184.0000100 magnetization augmentation part 3.4679537 magnetization Broyden mixing: rms(total) = 0.16899E+00 rms(broyden)= 0.16868E+00 rms(prec ) = 0.18929E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3879 2.3034 2.3034 1.0075 1.0075 0.7125 0.7125 0.6053 0.4415 0.4112 0.4112 0.3322 0.2367 0.1967 0.1967 0.1463 0.1463 0.1389 0.1121 0.1121 0.1169 0.0981 0.0981 0.0847 0.0733 0.0733 0.0267 0.0674 0.0552 0.0514 0.0514 0.0446 0.0384 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 10023.00426179 -Hartree energ DENC = -16221.15489688 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 404.70102855 PAW double counting = 14274.61286159 -14126.83483788 entropy T*S EENTRO = -1.08925756 eigenvalues EBANDS = -1989.68832348 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -141.20745827 eV energy without entropy = -140.11820071 energy(sigma->0) = -140.84437241 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 38) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.8645599E-02 (-0.1287331E-02) number of electron 184.0000097 magnetization augmentation part 3.4346836 magnetization Broyden mixing: rms(total) = 0.84801E-01 rms(broyden)= 0.84591E-01 rms(prec ) = 0.94058E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3994 2.3862 2.3862 1.0376 1.0376 0.8478 0.7366 0.7366 0.4394 0.4394 0.3661 0.3661 0.2762 0.1970 0.1970 0.1986 0.1463 0.1463 0.1361 0.1121 0.1121 0.1149 0.0999 0.0973 0.0847 0.0734 0.0734 0.0267 0.0673 0.0552 0.0514 0.0514 0.0446 0.0384 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 10023.00426179 -Hartree energ DENC = -16220.70697926 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 404.68234583 PAW double counting = 14269.93540190 -14122.15552922 entropy T*S EENTRO = -1.11310369 eigenvalues EBANDS = -1990.10420682 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -141.21610387 eV energy without entropy = -140.10300017 energy(sigma->0) = -140.84506930 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 39) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.1168870E-01 (-0.1623337E-02) number of electron 184.0000098 magnetization augmentation part 3.4465371 magnetization Broyden mixing: rms(total) = 0.16695E+00 rms(broyden)= 0.16680E+00 rms(prec ) = 0.18539E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4224 2.8709 2.2872 1.1323 1.1323 1.0683 0.7446 0.7446 0.4702 0.4702 0.4091 0.4091 0.3011 0.2326 0.1970 0.1970 0.1464 0.1464 0.1615 0.1353 0.1121 0.1121 0.1166 0.0997 0.0969 0.0847 0.0733 0.0733 0.0267 0.0673 0.0552 0.0514 0.0514 0.0446 0.0384 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 10023.00426179 -Hartree energ DENC = -16220.70088780 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 404.67301171 PAW double counting = 14270.36336295 -14122.58311210 entropy T*S EENTRO = -1.10049240 eigenvalues EBANDS = -1990.12564231 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -141.22779257 eV energy without entropy = -140.12730017 energy(sigma->0) = -140.86096177 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 40) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1143910E-01 (-0.5192582E-02) number of electron 184.0000097 magnetization augmentation part 3.3865862 magnetization Broyden mixing: rms(total) = 0.23072E+00 rms(broyden)= 0.23047E+00 rms(prec ) = 0.25727E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4320 3.0271 2.3324 1.5826 1.0476 0.7714 0.7714 0.7303 0.7303 0.4422 0.4422 0.3460 0.3460 0.2885 0.1965 0.1965 0.1873 0.1464 0.1464 0.1521 0.1121 0.1121 0.1316 0.1175 0.0998 0.0969 0.0847 0.0733 0.0733 0.0267 0.0673 0.0552 0.0514 0.0514 0.0446 0.0384 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 10023.00426179 -Hartree energ DENC = -16220.65969019 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 404.66234785 PAW double counting = 14269.95219874 -14122.17208823 entropy T*S EENTRO = -1.13305160 eigenvalues EBANDS = -1990.13491563 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -141.23923167 eV energy without entropy = -140.10618007 energy(sigma->0) = -140.86154780 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 41) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.3844250E-02 (-0.6066040E-02) number of electron 184.0000101 magnetization augmentation part 3.4702167 magnetization Broyden mixing: rms(total) = 0.16754E+00 rms(broyden)= 0.16728E+00 rms(prec ) = 0.18824E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4419 3.3936 2.3526 1.4014 1.4014 0.7833 0.7833 0.6895 0.6895 0.4529 0.4529 0.3545 0.3545 0.3304 0.1973 0.1973 0.2004 0.2004 0.1464 0.1464 0.1121 0.1121 0.1426 0.1340 0.1172 0.0998 0.0968 0.0847 0.0733 0.0733 0.0267 0.0673 0.0552 0.0514 0.0514 0.0446 0.0384 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 10023.00426179 -Hartree energ DENC = -16220.07957791 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 404.64753545 PAW double counting = 14268.55369793 -14120.77073566 entropy T*S EENTRO = -1.09611342 eigenvalues EBANDS = -1990.74384970 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -141.24307592 eV energy without entropy = -140.14696250 energy(sigma->0) = -140.87770478 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 42) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.5774783E-02 (-0.2989345E-02) number of electron 184.0000096 magnetization augmentation part 3.3905076 magnetization Broyden mixing: rms(total) = 0.16198E+00 rms(broyden)= 0.16181E+00 rms(prec ) = 0.17988E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4532 3.6861 2.3822 1.8116 0.8913 0.8913 0.8885 0.7446 0.7446 0.4643 0.4643 0.4100 0.4100 0.3269 0.2501 0.1972 0.1972 0.1991 0.1464 0.1464 0.1467 0.1121 0.1121 0.1331 0.1331 0.1170 0.0998 0.0968 0.0847 0.0733 0.0733 0.0267 0.0673 0.0552 0.0514 0.0514 0.0446 0.0384 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 10023.00426179 -Hartree energ DENC = -16220.21462497 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 404.64561082 PAW double counting = 14267.78243275 -14120.00144838 entropy T*S EENTRO = -1.12620341 eigenvalues EBANDS = -1990.58058490 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -141.24885070 eV energy without entropy = -140.12264730 energy(sigma->0) = -140.87344957 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 43) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.1688629E-02 (-0.8696020E-03) number of electron 184.0000098 magnetization augmentation part 3.4301455 magnetization Broyden mixing: rms(total) = 0.34587E-01 rms(broyden)= 0.34315E-01 rms(prec ) = 0.38765E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4747 3.9370 2.4618 1.9700 1.1533 1.1533 0.7528 0.7528 0.7229 0.5116 0.4540 0.4540 0.3851 0.3851 0.3208 0.2311 0.1974 0.1974 0.1881 0.1464 0.1464 0.1506 0.1121 0.1121 0.1310 0.1298 0.1175 0.0998 0.0968 0.0847 0.0733 0.0733 0.0267 0.0673 0.0552 0.0514 0.0514 0.0446 0.0384 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 10023.00426179 -Hartree energ DENC = -16220.15332951 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 404.63978110 PAW double counting = 14268.01084773 -14120.22958340 entropy T*S EENTRO = -1.10839696 eigenvalues EBANDS = -1990.65582568 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -141.25053933 eV energy without entropy = -140.14214238 energy(sigma->0) = -140.88107368 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 44) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.4167905E-02 (-0.8817331E-04) number of electron 184.0000099 magnetization augmentation part 3.4450925 magnetization Broyden mixing: rms(total) = 0.52604E-01 rms(broyden)= 0.52545E-01 rms(prec ) = 0.58469E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4773 4.1033 2.4356 2.0834 1.1280 1.1280 0.7913 0.7562 0.7562 0.5649 0.4499 0.4499 0.3832 0.3832 0.2954 0.2954 0.1979 0.1979 0.2036 0.2036 0.1464 0.1464 0.1461 0.1121 0.1121 0.1323 0.1323 0.1174 0.0998 0.0968 0.0847 0.0733 0.0733 0.0267 0.0673 0.0552 0.0514 0.0514 0.0446 0.0384 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 10023.00426179 -Hartree energ DENC = -16219.95323786 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 404.63266568 PAW double counting = 14268.33662137 -14120.55410178 entropy T*S EENTRO = -1.10481973 eigenvalues EBANDS = -1990.85780231 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -141.25470724 eV energy without entropy = -140.14988751 energy(sigma->0) = -140.88643400 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 45) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.1808749E-02 (-0.3048482E-03) number of electron 184.0000097 magnetization augmentation part 3.4108879 magnetization Broyden mixing: rms(total) = 0.62679E-01 rms(broyden)= 0.62567E-01 rms(prec ) = 0.69588E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4910 4.4769 2.3026 2.3026 1.1713 1.1713 0.8569 0.7657 0.7657 0.5731 0.5731 0.4390 0.4390 0.3728 0.3728 0.2886 0.2391 0.1975 0.1975 0.1798 0.1464 0.1464 0.1622 0.1121 0.1121 0.1320 0.1320 0.1301 0.1177 0.0998 0.0968 0.0847 0.0733 0.0733 0.0267 0.0673 0.0552 0.0514 0.0514 0.0446 0.0384 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 10023.00426179 -Hartree energ DENC = -16219.99823435 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 404.63358121 PAW double counting = 14269.14517465 -14121.36331786 entropy T*S EENTRO = -1.11972147 eigenvalues EBANDS = -1990.79996554 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -141.25651599 eV energy without entropy = -140.13679452 energy(sigma->0) = -140.88327550 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 46) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.2056547E-02 (-0.4466789E-03) number of electron 184.0000098 magnetization augmentation part 3.4221198 magnetization Broyden mixing: rms(total) = 0.58179E-01 rms(broyden)= 0.58079E-01 rms(prec ) = 0.65166E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5065 4.7153 2.4099 2.3384 1.3372 1.1333 0.9268 0.9268 0.7374 0.7374 0.4681 0.4681 0.4116 0.4116 0.3564 0.3564 0.2574 0.2334 0.1977 0.1977 0.1464 0.1464 0.1750 0.1750 0.1121 0.1121 0.1369 0.1326 0.1287 0.1176 0.0998 0.0968 0.0847 0.0733 0.0733 0.0267 0.0673 0.0552 0.0514 0.0514 0.0446 0.0384 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 10023.00426179 -Hartree energ DENC = -16219.94346851 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 404.62742860 PAW double counting = 14269.73614262 -14121.95352129 entropy T*S EENTRO = -1.11601289 eigenvalues EBANDS = -1990.85510845 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -141.25857253 eV energy without entropy = -140.14255964 energy(sigma->0) = -140.88656824 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 47) --------------------------------------- eigenvalue-minimisations : 264 total energy-change (2. order) :-0.2281305E-02 (-0.1430737E-03) number of electron 184.0000097 magnetization augmentation part 3.4171377 magnetization Broyden mixing: rms(total) = 0.39416E-01 rms(broyden)= 0.39354E-01 rms(prec ) = 0.43553E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5237 4.9918 2.6021 2.3577 1.3625 1.3625 0.8029 0.8029 0.7642 0.7642 0.7299 0.4599 0.4599 0.4105 0.3969 0.3969 0.3181 0.2572 0.2252 0.1977 0.1977 0.1464 0.1464 0.1774 0.1661 0.1121 0.1121 0.1343 0.1343 0.1260 0.1177 0.0998 0.0968 0.0847 0.0733 0.0733 0.0267 0.0552 0.0514 0.0514 0.0446 0.0384 0.0673 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 10023.00426179 -Hartree energ DENC = -16219.87553426 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 404.62373240 PAW double counting = 14270.14332419 -14122.36025550 entropy T*S EENTRO = -1.11599558 eigenvalues EBANDS = -1990.92209248 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -141.26085384 eV energy without entropy = -140.14485826 energy(sigma->0) = -140.88885531 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 48) --------------------------------------- eigenvalue-minimisations : 255 total energy-change (2. order) :-0.1764229E-02 (-0.8279427E-04) number of electron 184.0000097 magnetization augmentation part 3.4107823 magnetization Broyden mixing: rms(total) = 0.52961E-01 rms(broyden)= 0.52934E-01 rms(prec ) = 0.58964E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5435 5.4922 2.8415 2.3378 1.7991 1.1435 0.8866 0.8866 0.7760 0.7346 0.7346 0.4810 0.4810 0.4128 0.4128 0.3492 0.3492 0.2666 0.2258 0.2258 0.1977 0.1977 0.1464 0.1464 0.1725 0.1725 0.1121 0.1121 0.1347 0.1347 0.1261 0.1177 0.0998 0.0968 0.0847 0.0733 0.0733 0.0267 0.0552 0.0514 0.0514 0.0446 0.0384 0.0673 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 10023.00426179 -Hartree energ DENC = -16219.86188927 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 404.62214769 PAW double counting = 14270.56207158 -14122.77877895 entropy T*S EENTRO = -1.11990546 eigenvalues EBANDS = -1990.93223105 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -141.26261807 eV energy without entropy = -140.14271260 energy(sigma->0) = -140.88931625 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 49) --------------------------------------- eigenvalue-minimisations : 246 total energy-change (2. order) :-0.9570015E-03 (-0.1215987E-03) number of electron 184.0000099 magnetization augmentation part 3.4388817 magnetization Broyden mixing: rms(total) = 0.39252E-01 rms(broyden)= 0.39179E-01 rms(prec ) = 0.43908E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5573 5.8156 2.8083 2.4016 1.8586 1.2279 0.9878 0.9878 0.7549 0.7549 0.6436 0.6436 0.4559 0.4559 0.3952 0.3952 0.3967 0.3177 0.2620 0.2356 0.1976 0.1976 0.1908 0.1464 0.1464 0.1704 0.1704 0.1121 0.1121 0.1348 0.1348 0.1261 0.1177 0.0998 0.0968 0.0847 0.0733 0.0733 0.0267 0.0552 0.0514 0.0514 0.0446 0.0384 0.0673 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 10023.00426179 -Hartree energ DENC = -16219.74296993 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 404.61652758 PAW double counting = 14270.49275352 -14122.70825022 entropy T*S EENTRO = -1.10808651 eigenvalues EBANDS = -1991.05951689 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -141.26357507 eV energy without entropy = -140.15548855 energy(sigma->0) = -140.89421290 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 50) --------------------------------------- eigenvalue-minimisations : 255 total energy-change (2. order) :-0.8866022E-03 (-0.1182331E-04) number of electron 184.0000098 magnetization augmentation part 3.4348840 magnetization Broyden mixing: rms(total) = 0.36524E-01 rms(broyden)= 0.36512E-01 rms(prec ) = 0.40350E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5674 6.1590 2.8282 2.1637 1.8608 1.1425 1.1425 0.8248 0.8248 0.6447 0.5019 0.4374 0.4374 0.4038 0.3256 0.2663 0.2226 0.2226 0.2361 0.2182 0.1917 0.1526 0.1526 0.1406 0.0144 0.1334 0.1280 0.1114 0.1114 0.0262 0.0300 0.0322 0.0969 0.0931 0.0640 0.0640 0.0715 0.0715 0.0460 0.0501 0.0506 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 10023.00426179 -Hartree energ DENC = -16219.78268457 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 404.61530575 PAW double counting = 14270.66884656 -14122.88448767 entropy T*S EENTRO = -1.10926734 eigenvalues EBANDS = -1991.01814179 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -141.26446167 eV energy without entropy = -140.15519433 energy(sigma->0) = -140.89470589 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 51) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.3510721E-03 (-0.3082138E-04) number of electron 184.0000098 magnetization augmentation part 3.4257314 magnetization Broyden mixing: rms(total) = 0.52854E-02 rms(broyden)= 0.51863E-02 rms(prec ) = 0.57691E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5977 6.5084 3.0025 2.2138 2.2138 1.3144 1.1191 1.1191 0.7284 0.7284 0.5013 0.5013 0.4107 0.4107 0.3963 0.3219 0.2566 0.2566 0.2229 0.2229 0.2162 0.1913 0.1579 0.1579 0.1354 0.1334 0.1271 0.1134 0.1134 0.0146 0.0971 0.0931 0.0718 0.0718 0.0634 0.0634 0.0265 0.0321 0.0296 0.0454 0.0508 0.0508 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 10023.00426179 -Hartree energ DENC = -16219.76794599 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 404.61541481 PAW double counting = 14270.75259858 -14122.96851383 entropy T*S EENTRO = -1.11370756 eigenvalues EBANDS = -1991.02862615 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -141.26481274 eV energy without entropy = -140.15110519 energy(sigma->0) = -140.89357689 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 52) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.6123994E-03 (-0.7012709E-05) number of electron 184.0000098 magnetization augmentation part 3.4202291 magnetization Broyden mixing: rms(total) = 0.26045E-01 rms(broyden)= 0.26027E-01 rms(prec ) = 0.28765E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6165 6.7683 3.3893 2.2585 2.2585 1.3692 1.1339 1.1339 0.7473 0.7473 0.5066 0.5066 0.4713 0.4713 0.4301 0.3541 0.3541 0.2489 0.2489 0.2183 0.2183 0.2161 0.1919 0.1601 0.1601 0.0130 0.1362 0.1336 0.1266 0.1133 0.1133 0.0268 0.0286 0.0320 0.0971 0.0931 0.0633 0.0633 0.0718 0.0718 0.0455 0.0508 0.0508 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 10023.00426179 -Hartree energ DENC = -16219.78684180 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 404.61527047 PAW double counting = 14270.55343240 -14122.76952948 entropy T*S EENTRO = -1.11614273 eigenvalues EBANDS = -1991.00758138 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -141.26542514 eV energy without entropy = -140.14928241 energy(sigma->0) = -140.89337757 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 53) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.2219216E-03 (-0.5519202E-05) number of electron 184.0000098 magnetization augmentation part 3.4270708 magnetization Broyden mixing: rms(total) = 0.35105E-02 rms(broyden)= 0.34513E-02 rms(prec ) = 0.38984E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6301 7.0555 3.6065 2.2715 2.2715 1.4549 1.1450 1.1450 0.7930 0.7930 0.6518 0.4571 0.4571 0.4640 0.4640 0.3844 0.3844 0.2963 0.2487 0.2487 0.2208 0.2208 0.2161 0.1617 0.1617 0.1920 0.0132 0.1373 0.1336 0.1274 0.1125 0.1125 0.0976 0.0929 0.0265 0.0295 0.0319 0.0719 0.0719 0.0626 0.0626 0.0454 0.0508 0.0508 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 10023.00426179 -Hartree energ DENC = -16219.76525792 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 404.61440966 PAW double counting = 14270.37106222 -14122.58707083 entropy T*S EENTRO = -1.11336118 eigenvalues EBANDS = -1991.03139640 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -141.26564706 eV energy without entropy = -140.15228589 energy(sigma->0) = -140.89452667 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 54) --------------------------------------- eigenvalue-minimisations : 192 total energy-change (2. order) :-0.2333167E-03 (-0.1545739E-05) number of electron 184.0000098 magnetization augmentation part 3.4279591 magnetization Broyden mixing: rms(total) = 0.61999E-02 rms(broyden)= 0.61902E-02 rms(prec ) = 0.68789E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6378 7.2188 3.7780 2.2813 2.1995 1.5173 1.1375 1.1375 0.9627 0.7304 0.7304 0.5317 0.4726 0.4726 0.4602 0.4602 0.3448 0.3448 0.2935 0.2406 0.2406 0.2182 0.2182 0.2165 0.1682 0.1682 0.1921 0.0127 0.1397 0.1335 0.1277 0.1097 0.1097 0.0975 0.0922 0.0268 0.0293 0.0318 0.0717 0.0717 0.0617 0.0617 0.0436 0.0520 0.0520 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 10023.00426179 -Hartree energ DENC = -16219.78312820 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 404.61416711 PAW double counting = 14270.27683501 -14122.49282964 entropy T*S EENTRO = -1.11270739 eigenvalues EBANDS = -1991.01418467 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -141.26588038 eV energy without entropy = -140.15317299 energy(sigma->0) = -140.89497792 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 55) --------------------------------------- eigenvalue-minimisations : 156 total energy-change (2. order) :-0.1055522E-03 (-0.8958143E-06) number of electron 184.0000098 magnetization augmentation part 3.4276555 magnetization Broyden mixing: rms(total) = 0.54871E-02 rms(broyden)= 0.54822E-02 rms(prec ) = 0.60770E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6693 7.4548 4.0819 2.4083 2.1316 1.5660 1.0486 0.9785 0.7604 0.7604 0.7767 0.5034 0.5034 0.4035 0.3315 0.3315 0.2966 0.2584 0.2294 0.2294 0.2113 0.1889 0.1182 0.1182 0.1262 0.1326 0.1341 0.0984 0.0878 0.0109 0.0152 0.0701 0.0701 0.0692 0.0211 0.0536 0.0307 0.0362 0.0362 0.0413 0.0455 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 10023.00426179 -Hartree energ DENC = -16219.78023275 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 404.61416521 PAW double counting = 14270.25631166 -14122.47236873 entropy T*S EENTRO = -1.11288111 eigenvalues EBANDS = -1991.01694760 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -141.26598593 eV energy without entropy = -140.15310483 energy(sigma->0) = -140.89502556 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 56) --------------------------------------- eigenvalue-minimisations : 183 total energy-change (2. order) :-0.1141911E-03 (-0.9037300E-06) number of electron 184.0000098 magnetization augmentation part 3.4264748 magnetization Broyden mixing: rms(total) = 0.17367E-02 rms(broyden)= 0.17314E-02 rms(prec ) = 0.19206E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6914 7.6581 4.3503 2.4953 2.2187 1.6093 1.3135 0.9825 0.8378 0.7588 0.7588 0.5770 0.5060 0.5060 0.3979 0.3285 0.3285 0.2786 0.2786 0.2329 0.2329 0.2097 0.1892 0.1261 0.1324 0.1340 0.1129 0.1129 0.0984 0.0880 0.0109 0.0147 0.0696 0.0696 0.0690 0.0213 0.0534 0.0305 0.0354 0.0354 0.0410 0.0446 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 10023.00426179 -Hartree energ DENC = -16219.78940130 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 404.61424522 PAW double counting = 14270.19326607 -14122.40941349 entropy T*S EENTRO = -1.11337570 eigenvalues EBANDS = -1991.00738832 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -141.26610012 eV energy without entropy = -140.15272443 energy(sigma->0) = -140.89497489 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 57) --------------------------------------- eigenvalue-minimisations : 156 total energy-change (2. order) :-0.8253091E-04 (-0.2992135E-06) number of electron 184.0000098 magnetization augmentation part 3.4264329 magnetization Broyden mixing: rms(total) = 0.86926E-03 rms(broyden)= 0.86547E-03 rms(prec ) = 0.98521E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7184 7.9485 4.6181 2.8144 2.1685 1.8289 1.4508 1.0558 0.7533 0.7533 0.7744 0.7126 0.5498 0.5498 0.4563 0.3722 0.3277 0.3277 0.2811 0.2811 0.2345 0.2220 0.2102 0.1892 0.1322 0.1340 0.1255 0.1114 0.1114 0.0984 0.0109 0.0151 0.0848 0.0706 0.0706 0.0684 0.0209 0.0534 0.0301 0.0353 0.0353 0.0411 0.0451 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 10023.00426179 -Hartree energ DENC = -16219.79223351 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 404.61412221 PAW double counting = 14270.17125100 -14122.38738425 entropy T*S EENTRO = -1.11335264 eigenvalues EBANDS = -1991.00455285 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -141.26618266 eV energy without entropy = -140.15283001 energy(sigma->0) = -140.89506511 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 58) --------------------------------------- eigenvalue-minimisations : 147 total energy-change (2. order) :-0.5389146E-04 (-0.2991107E-06) number of electron 184.0000098 magnetization augmentation part 3.4264068 magnetization Broyden mixing: rms(total) = 0.58589E-03 rms(broyden)= 0.58425E-03 rms(prec ) = 0.66001E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7410 8.1097 5.0505 2.8352 2.3015 1.7182 1.6685 1.1339 0.8228 0.8228 0.8519 0.6587 0.6587 0.5506 0.5506 0.4143 0.3848 0.3287 0.3287 0.2845 0.2620 0.2279 0.2279 0.2073 0.1891 0.1265 0.1339 0.1317 0.1042 0.1042 0.0990 0.0109 0.0149 0.0836 0.0690 0.0690 0.0676 0.0217 0.0533 0.0301 0.0343 0.0343 0.0411 0.0450 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 10023.00426179 -Hartree energ DENC = -16219.79416553 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 404.61405167 PAW double counting = 14270.23464481 -14122.45075793 entropy T*S EENTRO = -1.11342160 eigenvalues EBANDS = -1991.00255535 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -141.26623655 eV energy without entropy = -140.15281494 energy(sigma->0) = -140.89509601 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 59) --------------------------------------- eigenvalue-minimisations : 147 total energy-change (2. order) :-0.3435245E-04 (-0.2048770E-06) number of electron 184.0000098 magnetization augmentation part 3.4262940 magnetization Broyden mixing: rms(total) = 0.68707E-03 rms(broyden)= 0.68519E-03 rms(prec ) = 0.76784E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7592 8.2409 5.1976 3.1238 2.3452 1.8947 1.5710 1.1383 1.0740 0.8390 0.8390 0.7292 0.6958 0.5530 0.5530 0.5117 0.4148 0.3841 0.3284 0.3284 0.2824 0.2585 0.2268 0.2268 0.2016 0.1881 0.1337 0.1312 0.1255 0.1062 0.0983 0.0983 0.0109 0.0141 0.0204 0.0826 0.0658 0.0658 0.0673 0.0534 0.0301 0.0347 0.0347 0.0450 0.0409 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 10023.00426179 -Hartree energ DENC = -16219.79864677 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 404.61406199 PAW double counting = 14270.22083443 -14122.43695504 entropy T*S EENTRO = -1.11338982 eigenvalues EBANDS = -1990.99814307 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -141.26627090 eV energy without entropy = -140.15288108 energy(sigma->0) = -140.89514096 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 60) --------------------------------------- eigenvalue-minimisations : 138 total energy-change (2. order) :-0.1720731E-04 (-0.1121553E-06) number of electron 184.0000098 magnetization augmentation part 3.4264075 magnetization Broyden mixing: rms(total) = 0.40881E-03 rms(broyden)= 0.40756E-03 rms(prec ) = 0.45996E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7594 8.3615 5.3466 3.0222 2.1881 1.8804 1.3237 1.0787 0.6731 0.6731 0.7055 0.6247 0.5387 0.3757 0.3757 0.3384 0.3127 0.3127 0.2578 0.2282 0.2112 0.1926 0.1719 0.0130 0.0109 0.0172 0.0275 0.0294 0.0334 0.0418 0.0508 0.0508 0.0653 0.0653 0.0804 0.0894 0.0986 0.1146 0.1285 0.1334 0.1320 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 10023.00426179 -Hartree energ DENC = -16219.79989604 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 404.61405145 PAW double counting = 14270.26674191 -14122.48285040 entropy T*S EENTRO = -1.11336681 eigenvalues EBANDS = -1990.99693560 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -141.26628811 eV energy without entropy = -140.15292130 energy(sigma->0) = -140.89516584 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 61) --------------------------------------- eigenvalue-minimisations : 138 total energy-change (2. order) :-0.8762811E-05 (-0.5886784E-07) number of electron 184.0000098 magnetization augmentation part 3.4264075 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 10023.00426179 -Hartree energ DENC = -16219.80137316 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 404.61407115 PAW double counting = 14270.27748592 -14122.49359424 entropy T*S EENTRO = -1.11336075 eigenvalues EBANDS = -1990.99549317 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -141.26629687 eV energy without entropy = -140.15293612 energy(sigma->0) = -140.89517662 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.9892 0.7215 0.7089 0.5201 (the norm of the test charge is 1.0000) 1 -60.9809 2 -60.7768 3 -59.8584 4 -62.3068 5 -62.8856 6 -59.7590 7-103.0329 8 -95.1059 9-102.6147 10 -96.7409 11 -96.3461 12 -96.7150 13 -97.2207 14 -95.6804 15 -94.6000 16 -95.0631 17 -81.4792 18 -79.8274 19 -81.2892 20 -81.0347 21 -79.6203 22 -79.6768 23 -80.1257 24 -79.7475 25 -74.6177 26 -74.6384 27 -74.6644 28 -73.9056 29 -74.0197 30 -73.4131 31 -44.5901 32 -44.9314 33 -44.0833 34 -44.0249 35 -46.6479 36 -44.6897 37 -43.3578 38 -43.1936 39 -43.1569 40 -43.0150 41 -44.3006 42 -46.1333 43 -41.2438 44 -41.8394 45 -41.3790 46 -40.6316 47 -41.1607 48 -42.9118 49 -43.6936 50 -41.2852 51 -41.4556 52 -41.1469 53 -40.6189 54 -40.4921 55 -41.5745 56 -41.2883 57 -41.1934 58 -41.0716 59 -40.4179 60 -40.8436 61 -42.3063 62 -41.1141 63 -41.1963 64 -42.0018 65 -40.5740 66 -41.3938 67 -41.1232 68 -40.9840 69 -42.3306 70 -42.0750 71 -45.7227 72 -43.2952 E-fermi : -5.4581 XC(G=0): -1.6560 alpha+bet : -0.5867 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.2910 2.00000 2 -24.4258 2.00000 3 -23.7930 2.00000 4 -22.9740 2.00000 5 -21.2127 2.00000 6 -20.7644 2.00000 7 -20.5488 2.00000 8 -20.5460 2.00000 9 -20.4603 2.00000 10 -20.3403 2.00000 11 -20.3157 2.00000 12 -19.7980 2.00000 13 -19.1494 2.00000 14 -18.9898 2.00000 15 -18.7478 2.00000 16 -16.9451 2.00000 17 -16.9436 2.00000 18 -16.8225 2.00000 19 -16.0376 2.00000 20 -15.2907 2.00000 21 -14.7711 2.00000 22 -14.0851 2.00000 23 -13.9896 2.00000 24 -13.8684 2.00000 25 -13.5279 2.00000 26 -12.8636 2.00000 27 -12.7024 2.00000 28 -12.6271 2.00000 29 -12.3859 2.00000 30 -12.2955 2.00000 31 -12.2951 2.00000 32 -12.2512 2.00000 33 -12.0576 2.00000 34 -11.8314 2.00000 35 -11.8181 2.00000 36 -11.4929 2.00000 37 -10.8777 2.00000 38 -10.5271 2.00000 39 -10.1470 2.00000 40 -10.1400 2.00000 41 -10.0786 2.00000 42 -9.7312 2.00000 43 -9.5714 2.00000 44 -9.0965 2.00000 45 -9.0227 2.00000 46 -8.8512 2.00000 47 -8.7053 2.00000 48 -8.5847 2.00000 49 -8.1732 2.00000 50 -8.1469 2.00000 51 -7.9715 2.00000 52 -7.8649 2.00000 53 -7.5774 2.00000 54 -7.5239 2.00000 55 -7.4910 2.00000 56 -7.4408 2.00000 57 -7.2223 2.00000 58 -7.2183 2.00000 59 -7.1128 2.00000 60 -6.8152 2.00000 61 -6.5900 2.00000 62 -6.5405 2.00000 63 -6.4917 2.00000 64 -6.3875 2.00000 65 -6.3792 2.00000 66 -6.3267 2.00000 67 -6.2957 2.00000 68 -6.1194 2.00003 69 -6.0137 2.00061 70 -5.9867 2.00120 71 -5.8387 2.02160 72 -5.8129 2.03091 73 -5.7017 2.07090 74 -5.6703 2.06070 75 -5.6374 2.02149 76 -5.6181 1.97999 77 -5.5890 1.88595 78 -5.5752 1.82687 79 -5.5659 1.78164 80 -5.5471 1.67656 81 -5.5168 1.47387 82 -5.5136 1.45016 83 -5.5124 1.44090 84 -5.5120 1.43780 85 -5.5115 1.43405 86 -5.5103 1.42545 87 -5.4997 1.34328 88 -5.4898 1.26444 89 -5.4794 1.17859 90 -5.4744 1.13744 91 -5.4717 1.11466 92 -5.4692 1.09386 93 -5.4615 1.02894 94 -5.4607 1.02192 95 -5.4458 0.89587 96 -5.4341 0.79864 97 -5.4323 0.78322 98 -5.4257 0.72997 99 -5.4098 0.60398 100 -5.4036 0.55744 101 -5.4003 0.53274 102 -5.3923 0.47538 103 -5.3872 0.43931 104 -5.3832 0.41242 105 -5.3803 0.39341 106 -5.3349 0.14582 107 -5.3252 0.10636 108 -5.3189 0.08294 109 -5.2741 -0.02939 110 -5.2247 -0.06981 111 -5.0849 -0.02405 112 -5.0778 -0.02169 113 -5.0571 -0.01572 114 -4.8941 -0.00049 115 -4.8468 -0.00014 116 -4.7553 -0.00001 117 -4.7458 -0.00001 118 -4.7018 -0.00000 119 -4.6510 -0.00000 120 -4.6305 -0.00000 121 -4.5511 -0.00000 122 -4.4267 -0.00000 123 -4.2951 -0.00000 124 -4.2656 -0.00000 125 -3.8581 -0.00000 126 -3.5152 -0.00000 127 -3.4185 -0.00000 128 -3.1849 -0.00000 129 -2.8653 -0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 10.423 13.865 -0.009 -0.007 0.010 0.030 0.034 -0.028 13.865 18.443 -0.011 -0.010 0.013 0.040 0.046 -0.037 -0.009 -0.011 -4.477 -0.002 0.008 8.735 0.003 -0.012 -0.007 -0.010 -0.002 -4.486 -0.009 0.003 8.749 0.015 0.010 0.013 0.008 -0.009 -4.489 -0.012 0.015 8.753 0.030 0.040 8.735 0.003 -0.012 -19.185 -0.004 0.017 0.034 0.046 0.003 8.749 0.015 -0.004 -19.207 -0.026 -0.028 -0.037 -0.012 0.015 8.753 0.017 -0.026 -19.212 total augmentation occupancy for first ion, spin component: 1 9.670 -4.491 -0.645 -0.812 0.272 -0.104 -0.110 0.083 -4.491 2.270 0.433 0.342 -0.346 0.058 0.054 -0.060 -0.645 0.433 1.636 0.062 -0.214 0.129 0.001 -0.017 -0.812 0.342 0.062 1.833 0.057 -0.002 0.156 0.012 0.272 -0.346 -0.214 0.057 1.962 -0.019 0.007 0.165 -0.104 0.058 0.129 -0.002 -0.019 0.012 -0.000 -0.002 -0.110 0.054 0.001 0.156 0.007 -0.000 0.015 0.001 0.083 -0.060 -0.017 0.012 0.165 -0.002 0.001 0.017 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 12.76275 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-1.577758 13.67936 8.09939 3.39255 2.379494 -0.602216 0.269840 15.48730 7.69204 5.89182 5.310719 1.444522 -2.515531 13.78124 5.44085 0.99504 -6.471980 -2.648161 8.325253 10.41600 9.46946 9.04521 -2.810215 1.940975 -0.130845 11.25910 10.99560 8.39143 -1.625844 2.663292 1.889095 11.91078 10.40908 5.40195 0.676768 -2.919062 -0.127496 12.08946 6.73044 8.64245 -0.188748 0.096352 1.523537 13.24434 6.81657 7.47623 -1.982396 -2.252326 2.655611 11.56197 7.13137 7.10426 -1.204607 -0.997627 -2.187108 7.59649 8.85640 6.05454 -0.055344 -0.847855 -0.233932 7.89923 8.48330 7.79531 0.743886 -0.069993 -1.302345 8.92211 7.59708 6.54038 -0.421488 0.432793 -0.460980 9.11598 11.45057 5.10673 3.430496 0.769893 1.367459 7.22492 10.45381 8.40545 3.687972 2.279636 -2.291545 11.04249 9.77729 6.20470 -0.047154 3.068898 -3.727988 15.88556 11.00134 9.62066 -0.288475 -0.324513 0.045209 16.43769 0.94956 0.83840 3.944597 -0.823376 1.665566 11.48988 10.16620 11.37441 -0.171944 0.287756 -0.539416 12.58061 3.62089 12.21723 0.239477 0.739116 -0.035754 16.41032 6.99032 11.08032 -0.313466 -0.028764 -0.242987 13.28536 9.21951 12.52624 1.144755 -2.639173 0.436281 14.49904 9.49110 13.04538 -1.199378 -3.618944 -0.721704 22.43693 8.74262 11.70319 0.000631 -0.000045 -0.000620 29.90840 0.68870 11.65646 -0.156929 -0.960766 1.551942 21.12383 14.10008 3.22560 -0.365355 0.089542 -0.149682 3.58243 0.65575 6.68753 -0.904500 -0.218985 -0.120116 9.52327 11.09070 3.17081 -0.291772 0.091796 0.771636 8.97938 6.43844 5.52215 -0.387459 -1.748669 0.922488 13.33088 16.32969 9.53068 0.001257 -0.001958 -0.002297 25.39339 1.10586 0.54383 0.018495 -0.006958 -0.004094 13.84340 16.56294 3.12200 0.747810 -1.428125 -0.050022 13.86742 16.04645 4.81313 1.605830 -1.722018 -2.135255 12.76855 15.45140 3.45843 2.331393 -1.407069 -0.376038 14.79045 15.66419 14.68180 1.375650 -0.798841 2.261636 17.01097 18.96537 4.82405 0.231777 -0.310283 -0.389652 15.23187 8.11381 1.00765 0.567076 -0.226755 0.967729 17.24857 7.27510 4.18277 -0.038895 -0.713059 -0.122965 11.76141 6.01143 2.59245 2.022927 0.842209 0.463725 12.57272 7.90204 1.28977 0.921329 -0.849681 1.231565 13.91683 8.78916 10.18094 -0.391660 -0.316462 0.123220 12.31593 5.81415 5.32121 1.329308 0.727713 0.569382 14.08730 8.50696 7.01679 0.165131 0.930702 0.514474 16.79536 7.37889 7.81355 -0.815599 -0.000072 -0.469072 14.41013 5.78690 0.46715 6.522344 2.530662 -5.150201 13.84661 4.41841 1.34051 0.300203 2.056407 -0.954596 ----------------------------------------------------------------------------------- total drift: -0.047854 -0.012622 -0.006634 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -141.2662968694 eV energy without entropy= -140.1529361195 energy(sigma->0) = -140.89517662 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.1 % volume of typ 2: 0.6 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.805 1.697 0.040 2.541 2 0.722 1.413 0.024 2.159 3 0.680 1.462 0.016 2.159 4 0.888 0.786 0.000 1.675 5 0.904 0.738 0.000 1.642 6 0.797 0.945 0.007 1.749 7 0.955 1.596 0.754 3.305 8 0.741 1.190 0.506 2.436 9 1.001 1.248 0.468 2.717 10 0.952 0.458 0.000 1.410 11 0.936 0.441 0.023 1.401 12 0.948 0.484 0.000 1.432 13 0.977 0.383 0.001 1.361 14 0.863 0.560 0.038 1.461 15 0.694 0.811 0.159 1.665 16 0.786 0.906 0.255 1.947 17 1.320 2.631 0.005 3.957 18 1.327 2.516 0.000 3.843 19 1.301 2.678 0.005 3.984 20 1.260 2.881 0.008 4.150 21 1.326 2.518 0.000 3.845 22 1.327 2.513 0.000 3.840 23 1.329 2.501 0.000 3.830 24 1.323 2.522 0.000 3.846 25 1.137 1.571 0.000 2.707 26 1.085 1.712 0.003 2.801 27 1.138 1.566 0.000 2.704 28 1.099 1.781 0.007 2.886 29 1.093 1.870 0.009 2.972 30 0.994 2.166 0.016 3.176 31 0.132 0.002 0.000 0.134 32 0.122 0.002 0.000 0.124 33 0.085 0.001 0.000 0.086 34 0.165 0.003 0.000 0.168 35 0.185 0.003 0.000 0.188 36 0.173 0.003 0.000 0.176 37 0.158 0.002 0.000 0.160 38 0.150 0.002 0.000 0.151 39 0.150 0.002 0.000 0.152 40 0.095 0.001 0.000 0.096 41 0.115 0.002 0.000 0.117 42 0.158 0.004 0.000 0.161 43 0.097 0.000 0.000 0.097 44 0.087 0.000 0.000 0.087 45 0.095 0.000 0.000 0.095 46 0.102 0.000 0.000 0.102 47 0.097 0.000 0.000 0.097 48 0.100 0.001 0.000 0.101 49 0.089 0.001 0.000 0.090 50 0.097 0.000 0.000 0.097 51 0.093 0.000 0.000 0.093 52 0.095 0.000 0.000 0.095 53 0.099 0.000 0.000 0.099 54 0.102 0.000 0.000 0.102 55 0.098 0.000 0.000 0.098 56 0.097 0.000 0.000 0.097 57 0.098 0.000 0.000 0.098 58 0.110 0.001 0.000 0.111 59 0.120 0.001 0.000 0.121 60 0.112 0.001 0.000 0.112 61 0.083 0.000 0.000 0.083 62 0.097 0.000 0.000 0.097 63 0.100 0.000 0.000 0.100 64 0.140 0.001 0.000 0.141 65 0.121 0.000 0.000 0.121 66 0.110 0.000 0.000 0.111 67 0.099 0.000 0.000 0.099 68 0.102 0.000 0.000 0.102 69 0.140 0.001 0.000 0.141 70 0.090 0.000 0.000 0.090 71 0.203 0.007 0.000 0.211 72 0.144 0.003 0.000 0.147 -------------------------------------------------- tot 35.62 46.59 2.35 84.55 total amount of memory used by VASP MPI-rank0 563017. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7985. kBytes fftplans : 111241. kBytes grid : 300664. kBytes one-center: 221. kBytes wavefun : 112906. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 974.518 User time (sec): 835.749 System time (sec): 138.769 Elapsed time (sec): 977.175 Maximum memory used (kb): 1342624. Average memory used (kb): N/A Minor page faults: 533200 Major page faults: 0 Voluntary context switches: 18949