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 05:39:19 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 0.233 0.524 0.356- 31 1.10 32 1.11 8 1.82 7 1.85 2 0.287 0.393 0.310- 36 1.10 34 1.10 35 1.10 7 1.87 3 0.156 0.452 0.258- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.672 0.655 0.456- 53 1.12 12 1.49 13 2.12 5 0.615 0.605 0.614- 6 0.577 0.776 0.454- 59 1.11 60 1.11 58 1.13 13 1.99 7 0.285 0.486 0.314- 17 1.65 18 1.67 1 1.85 2 1.87 8 0.188 0.532 0.276- 20 1.65 19 1.67 1 1.82 3 1.87 9 0.371 0.534 0.385- 42 1.45 43 1.57 18 1.63 25 1.81 10 0.420 0.435 0.293- 25 2.09 11 0.387 0.412 0.522- 46 1.54 47 1.57 26 1.69 25 1.76 12 0.641 0.597 0.451- 52 1.42 4 1.49 22 1.92 13 0.633 0.736 0.406- 24 1.67 23 1.68 6 1.99 4 2.12 14 0.620 0.422 0.405- 64 1.49 63 1.55 22 1.70 28 1.76 15 0.553 0.324 0.335- 65 1.51 66 1.51 30 1.72 28 1.74 16 0.550 0.367 0.536- 68 1.52 67 1.53 29 1.63 28 1.84 17 0.300 0.515 0.215- 33 0.99 7 1.65 18 0.318 0.516 0.394- 9 1.63 7 1.67 19 0.213 0.561 0.184- 40 0.98 8 1.67 20 0.152 0.591 0.306- 41 0.98 8 1.65 21 0.569 0.597 0.364- 22 0.626 0.505 0.429- 14 1.70 12 1.92 23 0.622 0.719 0.298- 61 1.00 13 1.68 24 0.675 0.790 0.416- 62 1.02 13 1.67 25 0.393 0.453 0.419- 11 1.76 9 1.81 10 2.09 26 0.363 0.454 0.607- 48 1.03 49 1.04 11 1.69 27 0.351 0.588 0.170- 28 0.572 0.375 0.422- 15 1.74 14 1.76 16 1.84 29 0.587 0.387 0.613- 69 1.01 70 1.07 16 1.63 30 0.586 0.261 0.293- 71 1.01 72 1.02 15 1.72 31 0.223 0.495 0.415- 1 1.10 32 0.243 0.574 0.380- 1 1.11 33 0.276 0.540 0.185- 17 0.99 34 0.281 0.369 0.375- 2 1.10 35 0.318 0.373 0.284- 2 1.10 36 0.260 0.376 0.265- 2 1.10 37 0.130 0.459 0.209- 3 1.10 38 0.141 0.435 0.321- 3 1.10 39 0.178 0.411 0.235- 3 1.10 40 0.193 0.582 0.139- 19 0.98 41 0.124 0.578 0.332- 20 0.98 42 0.384 0.552 0.295- 9 1.45 43 0.381 0.593 0.452- 9 1.57 44 0.487 0.473 0.396- 45 0.454 0.376 0.232- 46 0.357 0.355 0.487- 11 1.54 47 0.433 0.383 0.554- 11 1.57 48 0.332 0.474 0.594- 26 1.03 49 0.380 0.488 0.648- 26 1.04 50 0.439 0.555 0.287- 51 0.273 0.614 0.215- 52 0.638 0.647 0.518- 12 1.42 53 0.709 0.656 0.459- 4 1.12 54 0.583 0.621 0.287- 55 0.605 0.636 0.703- 56 0.685 0.482 0.627- 57 0.553 0.585 0.511- 58 0.576 0.828 0.424- 6 1.13 59 0.578 0.785 0.527- 6 1.11 60 0.544 0.755 0.439- 6 1.11 61 0.626 0.756 0.255- 23 1.00 62 0.673 0.815 0.474- 24 1.02 63 0.628 0.418 0.303- 14 1.55 64 0.659 0.401 0.460- 14 1.49 65 0.510 0.291 0.366- 15 1.51 66 0.543 0.368 0.256- 15 1.51 67 0.516 0.420 0.563- 16 1.53 68 0.530 0.298 0.541- 16 1.52 69 0.588 0.435 0.633- 29 1.01 70 0.615 0.359 0.636- 29 1.07 71 0.611 0.273 0.250- 30 1.01 72 0.595 0.222 0.333- 30 1.02 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) 0.233097770 0.523807150 0.356011130 0.286717490 0.392851890 0.309809220 0.156472180 0.452024890 0.258323480 0.671658620 0.655417640 0.456099040 0.614882410 0.605449930 0.614406940 0.577297440 0.776344020 0.454049520 0.285204470 0.486128400 0.314100040 0.187621180 0.531920870 0.276001670 0.371332040 0.534393900 0.384914600 0.419896990 0.434552750 0.292983850 0.387430060 0.412197470 0.521932620 0.641184610 0.596819380 0.451043990 0.633015150 0.735871610 0.405567990 0.620332590 0.421954980 0.405136530 0.552902070 0.323584250 0.335464420 0.550358940 0.367447270 0.536401010 0.299841350 0.514986690 0.214934510 0.318448110 0.515881730 0.393836660 0.212533520 0.561352980 0.184102650 0.152154000 0.591077220 0.305692510 0.569109580 0.596912190 0.363949690 0.626300070 0.504829830 0.428545220 0.621608800 0.718745320 0.298263210 0.675177110 0.790064790 0.415558430 0.392683120 0.453327290 0.418506640 0.363379250 0.453504390 0.607256790 0.351035830 0.587942660 0.169530660 0.571625700 0.374511180 0.422063790 0.586593070 0.386993560 0.613120480 0.586175680 0.260887300 0.293237150 0.223135430 0.494794030 0.415152110 0.243282400 0.573992730 0.380109240 0.275512210 0.539779210 0.185199540 0.281337340 0.369217390 0.374898180 0.318341800 0.373201230 0.283505470 0.260054040 0.376309970 0.265023290 0.129909490 0.458840290 0.208532600 0.140826070 0.435340670 0.321085550 0.178448570 0.411438500 0.235462920 0.192877890 0.581889500 0.139397550 0.123714820 0.577632180 0.332291670 0.384036340 0.551754110 0.294761240 0.381218130 0.592721380 0.452323940 0.487382780 0.473247320 0.396121250 0.453897020 0.375525090 0.231999740 0.357368400 0.355414240 0.487475830 0.433153710 0.383077900 0.554351820 0.332398110 0.473522140 0.594427030 0.379620630 0.487545380 0.648056320 0.439005910 0.555343140 0.286840280 0.272787240 0.613657690 0.215019650 0.637873510 0.646784120 0.518185920 0.708902020 0.655664010 0.458963350 0.583006460 0.621006290 0.286569570 0.604559020 0.636308510 0.703078120 0.684508530 0.482267570 0.627374870 0.553161150 0.585173840 0.511393290 0.575668910 0.827967750 0.423980080 0.578277840 0.784725510 0.527104590 0.543907530 0.755111350 0.438887090 0.625996900 0.756067820 0.254990900 0.672651770 0.815345690 0.474457500 0.628137210 0.418009100 0.303364050 0.659052290 0.400593330 0.459971630 0.510215840 0.291471320 0.366422550 0.543228860 0.367937550 0.256237310 0.515814180 0.419691750 0.563395020 0.529500250 0.298407660 0.540973010 0.588487730 0.435099030 0.633069180 0.614718660 0.359094010 0.635823600 0.610517740 0.272527260 0.249704810 0.595113930 0.222022270 0.332981830 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) 0.23309777 0.52380715 0.35601113 0.28671749 0.39285189 0.30980922 0.15647218 0.45202489 0.25832348 0.67165862 0.65541764 0.45609904 0.61488241 0.60544993 0.61440694 0.57729744 0.77634402 0.45404952 0.28520447 0.48612840 0.31410004 0.18762118 0.53192087 0.27600167 0.37133204 0.53439390 0.38491460 0.41989699 0.43455275 0.29298385 0.38743006 0.41219747 0.52193262 0.64118461 0.59681938 0.45104399 0.63301515 0.73587161 0.40556799 0.62033259 0.42195498 0.40513653 0.55290207 0.32358425 0.33546442 0.55035894 0.36744727 0.53640101 0.29984135 0.51498669 0.21493451 0.31844811 0.51588173 0.39383666 0.21253352 0.56135298 0.18410265 0.15215400 0.59107722 0.30569251 0.56910958 0.59691219 0.36394969 0.62630007 0.50482983 0.42854522 0.62160880 0.71874532 0.29826321 0.67517711 0.79006479 0.41555843 0.39268312 0.45332729 0.41850664 0.36337925 0.45350439 0.60725679 0.35103583 0.58794266 0.16953066 0.57162570 0.37451118 0.42206379 0.58659307 0.38699356 0.61312048 0.58617568 0.26088730 0.29323715 0.22313543 0.49479403 0.41515211 0.24328240 0.57399273 0.38010924 0.27551221 0.53977921 0.18519954 0.28133734 0.36921739 0.37489818 0.31834180 0.37320123 0.28350547 0.26005404 0.37630997 0.26502329 0.12990949 0.45884029 0.20853260 0.14082607 0.43534067 0.32108555 0.17844857 0.41143850 0.23546292 0.19287789 0.58188950 0.13939755 0.12371482 0.57763218 0.33229167 0.38403634 0.55175411 0.29476124 0.38121813 0.59272138 0.45232394 0.48738278 0.47324732 0.39612125 0.45389702 0.37552509 0.23199974 0.35736840 0.35541424 0.48747583 0.43315371 0.38307790 0.55435182 0.33239811 0.47352214 0.59442703 0.37962063 0.48754538 0.64805632 0.43900591 0.55534314 0.28684028 0.27278724 0.61365769 0.21501965 0.63787351 0.64678412 0.51818592 0.70890202 0.65566401 0.45896335 0.58300646 0.62100629 0.28656957 0.60455902 0.63630851 0.70307812 0.68450853 0.48226757 0.62737487 0.55316115 0.58517384 0.51139329 0.57566891 0.82796775 0.42398008 0.57827784 0.78472551 0.52710459 0.54390753 0.75511135 0.43888709 0.62599690 0.75606782 0.25499090 0.67265177 0.81534569 0.47445750 0.62813721 0.41800910 0.30336405 0.65905229 0.40059333 0.45997163 0.51021584 0.29147132 0.36642255 0.54322886 0.36793755 0.25623731 0.51581418 0.41969175 0.56339502 0.52950025 0.29840766 0.54097301 0.58848773 0.43509903 0.63306918 0.61471866 0.35909401 0.63582360 0.61051774 0.27252726 0.24970481 0.59511393 0.22202227 0.33298183 position of ions in cartesian coordinates (Angst): 6.99293310 10.47614300 5.34016695 8.60152470 7.85703780 4.64713830 4.69416540 9.04049780 3.87485220 20.14975860 13.10835280 6.84148560 18.44647230 12.10899860 9.21610410 17.31892320 15.52688040 6.81074280 8.55613410 9.72256800 4.71150060 5.62863540 10.63841740 4.14002505 11.13996120 10.68787800 5.77371900 12.59690970 8.69105500 4.39475775 11.62290180 8.24394940 7.82898930 19.23553830 11.93638760 6.76565985 18.99045450 14.71743220 6.08351985 18.60997770 8.43909960 6.07704795 16.58706210 6.47168500 5.03196630 16.51076820 7.34894540 8.04601515 8.99524050 10.29973380 3.22401765 9.55344330 10.31763460 5.90754990 6.37600560 11.22705960 2.76153975 4.56462000 11.82154440 4.58538765 17.07328740 11.93824380 5.45924535 18.78900210 10.09659660 6.42817830 18.64826400 14.37490640 4.47394815 20.25531330 15.80129580 6.23337645 11.78049360 9.06654580 6.27759960 10.90137750 9.07008780 9.10885185 10.53107490 11.75885320 2.54295990 17.14877100 7.49022360 6.33095685 17.59779210 7.73987120 9.19680720 17.58527040 5.21774600 4.39855725 6.69406290 9.89588060 6.22728165 7.29847200 11.47985460 5.70163860 8.26536630 10.79558420 2.77799310 8.44012020 7.38434780 5.62347270 9.55025400 7.46402460 4.25258205 7.80162120 7.52619940 3.97534935 3.89728470 9.17680580 3.12798900 4.22478210 8.70681340 4.81628325 5.35345710 8.22877000 3.53194380 5.78633670 11.63779000 2.09096325 3.71144460 11.55264360 4.98437505 11.52109020 11.03508220 4.42141860 11.43654390 11.85442760 6.78485910 14.62148340 9.46494640 5.94181875 13.61691060 7.51050180 3.47999610 10.72105200 7.10828480 7.31213745 12.99461130 7.66155800 8.31527730 9.97194330 9.47044280 8.91640545 11.38861890 9.75090760 9.72084480 13.17017730 11.10686280 4.30260420 8.18361720 12.27315380 3.22529475 19.13620530 12.93568240 7.77278880 21.26706060 13.11328020 6.88445025 17.49019380 12.42012580 4.29854355 18.13677060 12.72617020 10.54617180 20.53525590 9.64535140 9.41062305 16.59483450 11.70347680 7.67089935 17.27006730 16.55935500 6.35970120 17.34833520 15.69451020 7.90656885 16.31722590 15.10222700 6.58330635 18.77990700 15.12135640 3.82486350 20.17955310 16.30691380 7.11686250 18.84411630 8.36018200 4.55046075 19.77156870 8.01186660 6.89957445 15.30647520 5.82942640 5.49633825 16.29686580 7.35875100 3.84355965 15.47442540 8.39383500 8.45092530 15.88500750 5.96815320 8.11459515 17.65463190 8.70198060 9.49603770 18.44155980 7.18188020 9.53735400 18.31553220 5.45054520 3.74557215 17.85341790 4.44044540 4.99472745 -------------------------------------------------------------------------------------------------------- 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 563005. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7973. 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 2384 Maximum index for augmentation-charges 1428 (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 : 330 total energy-change (2. order) : 0.1375952E+04 (-0.4360443E+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 = 14283.92515558 -Hartree energ DENC = -19919.26076014 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 414.96072462 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01365764 eigenvalues EBANDS = -1049.53666328 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1375.95206661 eV energy without entropy = 1375.93840897 energy(sigma->0) = 1375.94751406 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 417 total energy-change (2. order) :-0.1153977E+04 (-0.1086183E+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 = 14283.92515558 -Hartree energ DENC = -19919.26076014 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 414.96072462 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03703458 eigenvalues EBANDS = -2203.53747386 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 221.97463298 eV energy without entropy = 221.93759839 energy(sigma->0) = 221.96228812 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.5309180E+03 (-0.5226014E+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 = 14283.92515558 -Hartree energ DENC = -19919.26076014 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 414.96072462 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.08602594 eigenvalues EBANDS = -2734.33242621 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -308.94337990 eV energy without entropy = -308.85735396 energy(sigma->0) = -308.91470459 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7203130E+02 (-0.7054070E+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 = 14283.92515558 -Hartree energ DENC = -19919.26076014 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 414.96072462 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.05868037 eigenvalues EBANDS = -2806.39107539 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.97468350 eV energy without entropy = -380.91600314 energy(sigma->0) = -380.95512338 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.2170353E+01 (-0.2151592E+01) number of electron 184.0000114 magnetization augmentation part 7.8423086 magnetization Broyden mixing: rms(total) = 0.41065E+01 rms(broyden)= 0.41038E+01 rms(prec ) = 0.42846E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14283.92515558 -Hartree energ DENC = -19919.26076014 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 414.96072462 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.03915534 eigenvalues EBANDS = -2808.58095371 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.14503681 eV energy without entropy = -383.10588146 energy(sigma->0) = -383.13198503 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.2837229E+02 (-0.2321289E+02) number of electron 184.0000082 magnetization augmentation part 5.0883581 magnetization Broyden mixing: rms(total) = 0.31268E+01 rms(broyden)= 0.31241E+01 rms(prec ) = 0.33171E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6725 0.6725 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14283.92515558 -Hartree energ DENC = -20334.56110124 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 438.34839826 PAW double counting = 9525.90368565 -9379.79465220 entropy T*S EENTRO = -0.05776823 eigenvalues EBANDS = -2383.77817079 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -354.77274737 eV energy without entropy = -354.71497914 energy(sigma->0) = -354.75349130 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.2690232E+01 (-0.1409499E+02) number of electron 184.0000082 magnetization augmentation part 6.0020849 magnetization Broyden mixing: rms(total) = 0.25208E+01 rms(broyden)= 0.25174E+01 rms(prec ) = 0.27071E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7115 1.0456 0.3775 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14283.92515558 -Hartree energ DENC = -20338.90906492 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 439.18527953 PAW double counting = 11580.03158770 -11433.58121621 entropy T*S EENTRO = -0.01276112 eigenvalues EBANDS = -2377.96320134 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -352.08251518 eV energy without entropy = -352.06975406 energy(sigma->0) = -352.07826147 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.9059392E+01 (-0.3946940E+01) number of electron 184.0000107 magnetization augmentation part 5.4833372 magnetization Broyden mixing: rms(total) = 0.19288E+01 rms(broyden)= 0.19268E+01 rms(prec ) = 0.20986E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6917 1.1954 0.5948 0.2848 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14283.92515558 -Hartree energ DENC = -20397.28879704 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 443.03346548 PAW double counting = 13500.60669018 -13354.50360726 entropy T*S EENTRO = -0.01905232 eigenvalues EBANDS = -2314.01868349 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -343.02312327 eV energy without entropy = -343.00407095 energy(sigma->0) = -343.01677249 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1946567E+01 (-0.6359271E+01) number of electron 184.0000092 magnetization augmentation part 5.7784733 magnetization Broyden mixing: rms(total) = 0.16887E+01 rms(broyden)= 0.16866E+01 rms(prec ) = 0.18430E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7797 1.5412 0.8176 0.5435 0.2164 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14283.92515558 -Hartree energ DENC = -20441.91723612 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 444.92346764 PAW double counting = 14515.90046012 -14370.00837016 entropy T*S EENTRO = -0.02207842 eigenvalues EBANDS = -2269.11966092 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -341.07655668 eV energy without entropy = -341.05447826 energy(sigma->0) = -341.06919721 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.1587651E+01 (-0.5262330E+00) number of electron 184.0000102 magnetization augmentation part 5.3366929 magnetization Broyden mixing: rms(total) = 0.14152E+01 rms(broyden)= 0.14131E+01 rms(prec ) = 0.15835E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7771 1.7485 1.0299 0.4536 0.4536 0.1998 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14283.92515558 -Hartree energ DENC = -20497.44927195 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 447.48667805 PAW double counting = 15764.63736995 -15618.82829559 entropy T*S EENTRO = 0.04748459 eigenvalues EBANDS = -2214.54973195 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -339.48890574 eV energy without entropy = -339.53639033 energy(sigma->0) = -339.50473394 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.1399950E+01 (-0.2011034E+01) number of electron 184.0000086 magnetization augmentation part 5.4805654 magnetization Broyden mixing: rms(total) = 0.88850E+00 rms(broyden)= 0.88426E+00 rms(prec ) = 0.97401E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7399 1.8463 1.0574 0.5476 0.5476 0.2604 0.1801 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14283.92515558 -Hartree energ DENC = -20516.01264828 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 448.43986206 PAW double counting = 16208.76416588 -16062.95836968 entropy T*S EENTRO = -0.08155648 eigenvalues EBANDS = -2195.40727035 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -338.08895566 eV energy without entropy = -338.00739918 energy(sigma->0) = -338.06177017 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.3984087E+00 (-0.2184043E+00) number of electron 184.0000090 magnetization augmentation part 5.5979361 magnetization Broyden mixing: rms(total) = 0.64004E+00 rms(broyden)= 0.63834E+00 rms(prec ) = 0.68407E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6807 1.8667 1.0324 0.5237 0.5237 0.3137 0.3137 0.1912 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14283.92515558 -Hartree energ DENC = -20527.49012393 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 448.78814890 PAW double counting = 16401.11702057 -16255.27904390 entropy T*S EENTRO = -0.00004608 eigenvalues EBANDS = -2183.99336374 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -337.69054701 eV energy without entropy = -337.69050093 energy(sigma->0) = -337.69053165 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.1951251E+00 (-0.7531778E-01) number of electron 184.0000090 magnetization augmentation part 5.5564756 magnetization Broyden mixing: rms(total) = 0.50702E+00 rms(broyden)= 0.50661E+00 rms(prec ) = 0.53639E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6178 1.8682 1.0203 0.4880 0.4880 0.3504 0.3504 0.2075 0.1693 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14283.92515558 -Hartree energ DENC = -20533.48796172 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.00196757 PAW double counting = 16458.90870875 -16313.07527478 entropy T*S EENTRO = 0.02301373 eigenvalues EBANDS = -2178.03273669 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -337.49542196 eV energy without entropy = -337.51843568 energy(sigma->0) = -337.50309320 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.9693177E-01 (-0.2021339E-01) number of electron 184.0000092 magnetization augmentation part 5.5593119 magnetization Broyden mixing: rms(total) = 0.43224E+00 rms(broyden)= 0.43219E+00 rms(prec ) = 0.45384E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7163 1.7805 0.9606 0.9606 0.6925 0.6925 0.6851 0.1907 0.2421 0.2421 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14283.92515558 -Hartree energ DENC = -20535.87654222 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.08299928 PAW double counting = 16475.38787045 -16329.55495350 entropy T*S EENTRO = 0.03617534 eigenvalues EBANDS = -2175.64090071 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -337.39849019 eV energy without entropy = -337.43466552 energy(sigma->0) = -337.41054863 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.1364383E+00 (-0.7990694E-01) number of electron 184.0000080 magnetization augmentation part 5.4538855 magnetization Broyden mixing: rms(total) = 0.89665E+00 rms(broyden)= 0.89336E+00 rms(prec ) = 0.98824E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7328 1.9263 1.2327 1.0520 1.0520 0.5152 0.5152 0.3129 0.3129 0.1874 0.2211 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14283.92515558 -Hartree energ DENC = -20552.81971156 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.44886750 PAW double counting = 16527.80933343 -16381.98034675 entropy T*S EENTRO = -0.00689802 eigenvalues EBANDS = -2159.15303429 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -337.53492853 eV energy without entropy = -337.52803051 energy(sigma->0) = -337.53262919 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 381 total energy-change (2. order) : 0.2228044E+00 (-0.3981369E+00) number of electron 184.0000096 magnetization augmentation part 5.6088099 magnetization Broyden mixing: rms(total) = 0.40065E+00 rms(broyden)= 0.39728E+00 rms(prec ) = 0.43871E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7071 2.1668 1.2303 0.7877 0.7683 0.7683 0.5461 0.5461 0.2751 0.2751 0.1877 0.2264 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14283.92515558 -Hartree energ DENC = -20563.02422794 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.75076238 PAW double counting = 16616.40577989 -16470.53557380 entropy T*S EENTRO = -0.02892333 eigenvalues EBANDS = -2149.04680246 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -337.31212409 eV energy without entropy = -337.28320076 energy(sigma->0) = -337.30248298 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.1183777E-01 (-0.6575049E-01) number of electron 184.0000098 magnetization augmentation part 5.4745471 magnetization Broyden mixing: rms(total) = 0.46615E+00 rms(broyden)= 0.46492E+00 rms(prec ) = 0.51058E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6646 2.1227 1.4331 0.7810 0.7810 0.4975 0.4975 0.4201 0.4201 0.3107 0.3107 0.1884 0.2123 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14283.92515558 -Hartree energ DENC = -20572.57819619 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 450.01934923 PAW double counting = 16683.63202481 -16537.76834176 entropy T*S EENTRO = -0.01733508 eigenvalues EBANDS = -2139.75464850 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -337.30028632 eV energy without entropy = -337.28295124 energy(sigma->0) = -337.29450796 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.6141382E-01 (-0.4664633E-01) number of electron 184.0000097 magnetization augmentation part 5.5571409 magnetization Broyden mixing: rms(total) = 0.19876E+00 rms(broyden)= 0.19797E+00 rms(prec ) = 0.21320E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6667 2.0947 1.5646 0.8111 0.8111 0.5588 0.5588 0.4989 0.4989 0.3230 0.3230 0.2333 0.1899 0.2007 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14283.92515558 -Hartree energ DENC = -20574.10559863 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 450.00788912 PAW double counting = 16667.18799753 -16521.31663913 entropy T*S EENTRO = -0.00067209 eigenvalues EBANDS = -2138.17871047 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -337.23887250 eV energy without entropy = -337.23820041 energy(sigma->0) = -337.23864847 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.3151361E-02 (-0.1654227E-02) number of electron 184.0000095 magnetization augmentation part 5.5558028 magnetization Broyden mixing: rms(total) = 0.17911E+00 rms(broyden)= 0.17886E+00 rms(prec ) = 0.19988E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7415 1.9837 1.9837 0.9984 0.9984 0.8114 0.8114 0.5121 0.5121 0.4094 0.4094 0.2759 0.2759 0.1887 0.2103 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14283.92515558 -Hartree energ DENC = -20577.63109915 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 450.04801680 PAW double counting = 16658.33131563 -16512.45389850 entropy T*S EENTRO = -0.00194932 eigenvalues EBANDS = -2134.69496777 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -337.23572114 eV energy without entropy = -337.23377182 energy(sigma->0) = -337.23507137 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.1506939E-02 (-0.1090877E-01) number of electron 184.0000093 magnetization augmentation part 5.5408318 magnetization Broyden mixing: rms(total) = 0.13502E+00 rms(broyden)= 0.13331E+00 rms(prec ) = 0.14566E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7417 2.1427 2.1427 0.9198 0.9198 0.8479 0.7230 0.7230 0.5078 0.5078 0.3669 0.3669 0.2790 0.2790 0.1887 0.2104 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14283.92515558 -Hartree energ DENC = -20589.26903943 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 450.16651752 PAW double counting = 16628.00229330 -16482.10199562 entropy T*S EENTRO = -0.01429812 eigenvalues EBANDS = -2123.18455303 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -337.23421420 eV energy without entropy = -337.21991608 energy(sigma->0) = -337.22944816 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.3560864E-02 (-0.4820830E-02) number of electron 184.0000093 magnetization augmentation part 5.5040017 magnetization Broyden mixing: rms(total) = 0.10555E+00 rms(broyden)= 0.10524E+00 rms(prec ) = 0.11402E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7463 2.2537 2.2537 0.9713 0.8089 0.8089 0.8260 0.8260 0.5114 0.5114 0.5401 0.3943 0.2784 0.2784 0.2794 0.1887 0.2103 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14283.92515558 -Hartree energ DENC = -20596.20414843 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 450.28467141 PAW double counting = 16627.66233697 -16481.75220864 entropy T*S EENTRO = -0.03057645 eigenvalues EBANDS = -2116.35758937 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -337.23065334 eV energy without entropy = -337.20007689 energy(sigma->0) = -337.22046119 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 372 total energy-change (2. order) : 0.2062563E-02 (-0.2700073E-02) number of electron 184.0000094 magnetization augmentation part 5.5356334 magnetization Broyden mixing: rms(total) = 0.87685E-01 rms(broyden)= 0.86970E-01 rms(prec ) = 0.98778E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7770 2.4153 2.4153 1.0332 1.0332 0.8035 0.8035 0.8066 0.8066 0.5076 0.5076 0.4198 0.4198 0.2812 0.2812 0.2761 0.1887 0.2101 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14283.92515558 -Hartree energ DENC = -20600.44134892 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 450.33623152 PAW double counting = 16615.69272235 -16469.77267907 entropy T*S EENTRO = -0.01801736 eigenvalues EBANDS = -2112.19236047 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -337.22859078 eV energy without entropy = -337.21057342 energy(sigma->0) = -337.22258499 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.6546700E-02 (-0.5565046E-03) number of electron 184.0000094 magnetization augmentation part 5.5368424 magnetization Broyden mixing: rms(total) = 0.61792E-01 rms(broyden)= 0.61727E-01 rms(prec ) = 0.69493E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8240 2.8082 2.4826 1.2988 1.0653 1.0653 0.7947 0.7947 0.6981 0.6981 0.5086 0.5086 0.4346 0.4346 0.2815 0.2815 0.2779 0.1887 0.2102 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14283.92515558 -Hartree energ DENC = -20608.62422212 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 450.42164713 PAW double counting = 16600.40142560 -16454.46599690 entropy T*S EENTRO = -0.01891750 eigenvalues EBANDS = -2104.11593485 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -337.23513747 eV energy without entropy = -337.21621997 energy(sigma->0) = -337.22883164 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.6849808E-02 (-0.1020968E-02) number of electron 184.0000095 magnetization augmentation part 5.5260428 magnetization Broyden mixing: rms(total) = 0.21796E-01 rms(broyden)= 0.21592E-01 rms(prec ) = 0.25000E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8528 3.2269 2.4799 1.3641 1.3641 0.7965 0.7965 0.7362 0.7362 0.8259 0.7600 0.5073 0.5073 0.4307 0.4307 0.2816 0.2816 0.2778 0.1887 0.2102 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14283.92515558 -Hartree energ DENC = -20617.66119858 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 450.52397025 PAW double counting = 16593.19224133 -16447.24802135 entropy T*S EENTRO = -0.01625339 eigenvalues EBANDS = -2095.19958671 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -337.24198728 eV energy without entropy = -337.22573390 energy(sigma->0) = -337.23656949 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.7969662E-02 (-0.2969890E-03) number of electron 184.0000094 magnetization augmentation part 5.5252690 magnetization Broyden mixing: rms(total) = 0.16409E-01 rms(broyden)= 0.16387E-01 rms(prec ) = 0.18839E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8928 3.9531 2.4758 1.4118 1.4118 1.0315 1.0315 0.7997 0.7997 0.6789 0.6789 0.5075 0.5075 0.4482 0.4482 0.4316 0.2816 0.2816 0.2778 0.1887 0.2102 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14283.92515558 -Hartree energ DENC = -20622.65670310 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 450.55809494 PAW double counting = 16587.10111152 -16441.15264228 entropy T*S EENTRO = -0.02204607 eigenvalues EBANDS = -2090.24463314 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -337.24995694 eV energy without entropy = -337.22791088 energy(sigma->0) = -337.24260826 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.5183269E-02 (-0.9860227E-04) number of electron 184.0000094 magnetization augmentation part 5.5269527 magnetization Broyden mixing: rms(total) = 0.15394E-01 rms(broyden)= 0.15361E-01 rms(prec ) = 0.17428E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9198 4.3696 2.3997 1.9762 1.1089 1.1089 1.0369 0.7999 0.7999 0.7993 0.6887 0.6887 0.5080 0.5080 0.4400 0.4400 0.4034 0.1887 0.2102 0.2815 0.2815 0.2778 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14283.92515558 -Hartree energ DENC = -20626.07738920 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 450.57819835 PAW double counting = 16582.15053668 -16436.19700440 entropy T*S EENTRO = -0.01903311 eigenvalues EBANDS = -2086.85730971 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -337.25514021 eV energy without entropy = -337.23610710 energy(sigma->0) = -337.24879584 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.5573196E-02 (-0.1074420E-03) number of electron 184.0000094 magnetization augmentation part 5.5200387 magnetization Broyden mixing: rms(total) = 0.14219E-01 rms(broyden)= 0.14180E-01 rms(prec ) = 0.16082E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9880 5.2130 2.4014 2.1988 1.3299 1.3299 1.0603 0.7994 0.7994 0.8782 0.8782 0.6623 0.6623 0.5079 0.5079 0.4347 0.4347 0.3980 0.1887 0.2102 0.2815 0.2815 0.2778 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14283.92515558 -Hartree energ DENC = -20628.82325515 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 450.60014980 PAW double counting = 16588.67686096 -16442.72446203 entropy T*S EENTRO = -0.02229500 eigenvalues EBANDS = -2084.13457317 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -337.26071341 eV energy without entropy = -337.23841841 energy(sigma->0) = -337.25328174 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.4700226E-02 (-0.1877152E-03) number of electron 184.0000094 magnetization augmentation part 5.5255189 magnetization Broyden mixing: rms(total) = 0.24769E-01 rms(broyden)= 0.24718E-01 rms(prec ) = 0.27639E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0266 5.8062 2.7543 2.3430 1.3633 1.1854 1.1854 0.8004 0.8004 0.9235 0.9235 0.6791 0.6791 0.5081 0.5081 0.6287 0.4387 0.4387 0.4064 0.1887 0.2102 0.2815 0.2815 0.2777 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14283.92515558 -Hartree energ DENC = -20630.71913929 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 450.60471795 PAW double counting = 16590.32249611 -16444.36933156 entropy T*S EENTRO = -0.02116284 eigenvalues EBANDS = -2082.24985518 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -337.26541364 eV energy without entropy = -337.24425080 energy(sigma->0) = -337.25835936 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.2960576E-02 (-0.1084763E-03) number of electron 184.0000094 magnetization augmentation part 5.5218854 magnetization Broyden mixing: rms(total) = 0.84896E-02 rms(broyden)= 0.84043E-02 rms(prec ) = 0.92362E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0634 6.3781 2.9333 2.3751 1.6881 1.1934 1.1934 0.7998 0.7998 0.9375 0.9375 0.7468 0.6916 0.6916 0.5081 0.5081 0.6116 0.1887 0.2102 0.2815 0.2815 0.2777 0.4405 0.4405 0.4068 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14283.92515558 -Hartree energ DENC = -20631.70444661 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 450.60693682 PAW double counting = 16592.94313919 -16446.99023400 entropy T*S EENTRO = -0.02115906 eigenvalues EBANDS = -2081.26947172 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -337.26837421 eV energy without entropy = -337.24721515 energy(sigma->0) = -337.26132119 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.2393494E-02 (-0.2721728E-04) number of electron 184.0000094 magnetization augmentation part 5.5207995 magnetization Broyden mixing: rms(total) = 0.15312E-01 rms(broyden)= 0.15288E-01 rms(prec ) = 0.17083E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1128 6.8462 3.2582 2.2193 2.2193 1.2256 1.2256 0.7999 0.7999 0.9286 0.9286 0.9943 0.7095 0.7095 0.7091 0.7091 0.5081 0.5081 0.1887 0.2102 0.2815 0.2815 0.2777 0.4382 0.4382 0.4047 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14283.92515558 -Hartree energ DENC = -20632.26869246 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 450.60686275 PAW double counting = 16593.95973369 -16448.00688660 entropy T*S EENTRO = -0.02123140 eigenvalues EBANDS = -2080.70741486 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -337.27076771 eV energy without entropy = -337.24953630 energy(sigma->0) = -337.26369057 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.1811102E-02 (-0.2490089E-04) number of electron 184.0000094 magnetization augmentation part 5.5222497 magnetization Broyden mixing: rms(total) = 0.41931E-02 rms(broyden)= 0.41274E-02 rms(prec ) = 0.43827E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1429 7.2287 3.5055 2.3604 2.3604 1.2185 1.2185 1.0399 1.0399 0.7997 0.7997 0.9547 0.7761 0.7761 0.7274 0.6864 0.6864 0.5081 0.5081 0.4383 0.4383 0.1887 0.2102 0.2815 0.2815 0.2777 0.4049 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14283.92515558 -Hartree energ DENC = -20632.59940294 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 450.60398055 PAW double counting = 16593.79188687 -16447.83900753 entropy T*S EENTRO = -0.02107481 eigenvalues EBANDS = -2080.37582212 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -337.27257881 eV energy without entropy = -337.25150400 energy(sigma->0) = -337.26555387 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1029160E-02 (-0.8800179E-05) number of electron 184.0000094 magnetization augmentation part 5.5226327 magnetization Broyden mixing: rms(total) = 0.26316E-02 rms(broyden)= 0.26023E-02 rms(prec ) = 0.29143E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1734 7.4986 3.8549 2.3463 2.3463 1.4945 1.2630 1.2630 0.7997 0.7997 0.9588 0.9588 0.8713 0.8713 0.6929 0.6929 0.7165 0.7165 0.5081 0.5081 0.1887 0.2102 0.2815 0.2815 0.2777 0.4384 0.4384 0.4050 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14283.92515558 -Hartree energ DENC = -20632.75127167 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 450.60205762 PAW double counting = 16593.54774688 -16447.59474104 entropy T*S EENTRO = -0.02130948 eigenvalues EBANDS = -2080.22295145 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -337.27360797 eV energy without entropy = -337.25229849 energy(sigma->0) = -337.26650481 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.6596577E-03 (-0.2455157E-05) number of electron 184.0000094 magnetization augmentation part 5.5231264 magnetization Broyden mixing: rms(total) = 0.36031E-02 rms(broyden)= 0.36010E-02 rms(prec ) = 0.40313E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2243 7.8816 4.5014 2.5412 2.5412 1.6868 1.3122 0.7997 0.7997 1.0230 1.0230 1.1108 1.1108 0.8294 0.8294 0.5081 0.5081 0.6953 0.6953 0.6806 0.6806 0.1887 0.2102 0.2815 0.2815 0.2777 0.4383 0.4383 0.4050 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14283.92515558 -Hartree energ DENC = -20632.81293360 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 450.60093534 PAW double counting = 16593.38591565 -16447.43295730 entropy T*S EENTRO = -0.02087630 eigenvalues EBANDS = -2080.16121259 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -337.27426762 eV energy without entropy = -337.25339132 energy(sigma->0) = -337.26730886 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 255 total energy-change (2. order) :-0.4423473E-03 (-0.4695189E-05) number of electron 184.0000094 magnetization augmentation part 5.5226511 magnetization Broyden mixing: rms(total) = 0.19402E-02 rms(broyden)= 0.19157E-02 rms(prec ) = 0.21394E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2484 7.9402 4.9129 2.5957 2.5957 1.6232 1.6232 1.2177 1.2177 0.7997 0.7997 0.9928 0.9928 0.9121 0.9121 0.5081 0.5081 0.6984 0.6984 0.7576 0.6882 0.6882 0.1887 0.2102 0.2815 0.2815 0.2777 0.4383 0.4383 0.4050 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14283.92515558 -Hartree energ DENC = -20632.87004784 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 450.60024775 PAW double counting = 16593.14045728 -16447.18739982 entropy T*S EENTRO = -0.02095081 eigenvalues EBANDS = -2080.10387772 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -337.27470997 eV energy without entropy = -337.25375917 energy(sigma->0) = -337.26772637 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 35) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1571475E-03 (-0.4894777E-06) number of electron 184.0000094 magnetization augmentation part 5.5225743 magnetization Broyden mixing: rms(total) = 0.83786E-03 rms(broyden)= 0.83583E-03 rms(prec ) = 0.91615E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2894 8.2222 5.4768 2.7515 2.7515 1.9196 1.5213 1.2634 1.2634 1.0231 1.0231 0.7997 0.7997 0.9154 0.9154 0.8633 0.8633 0.5081 0.5081 0.7000 0.7000 0.6865 0.6865 0.1887 0.2102 0.2815 0.2815 0.2777 0.4383 0.4383 0.4050 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14283.92515558 -Hartree energ DENC = -20632.88459009 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 450.59998583 PAW double counting = 16593.09818358 -16447.14515598 entropy T*S EENTRO = -0.02103776 eigenvalues EBANDS = -2080.08911387 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -337.27486712 eV energy without entropy = -337.25382936 energy(sigma->0) = -337.26785453 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 36) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1276786E-03 (-0.6113296E-06) number of electron 184.0000094 magnetization augmentation part 5.5226907 magnetization Broyden mixing: rms(total) = 0.27216E-03 rms(broyden)= 0.26517E-03 rms(prec ) = 0.30271E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2931 8.2270 5.7384 2.7326 2.7042 1.8782 1.4871 1.4871 1.1987 1.1987 0.7997 0.7997 0.9919 0.9919 0.9181 0.9181 0.8742 0.5081 0.5081 0.8169 0.6997 0.6997 0.6927 0.6927 0.1887 0.2102 0.2815 0.2815 0.2777 0.4383 0.4383 0.4050 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14283.92515558 -Hartree energ DENC = -20632.89925460 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 450.59986716 PAW double counting = 16593.00918906 -16447.05610649 entropy T*S EENTRO = -0.02101957 eigenvalues EBANDS = -2080.07453154 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -337.27499480 eV energy without entropy = -337.25397523 energy(sigma->0) = -337.26798828 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 37) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.2988247E-04 (-0.1543938E-06) number of electron 184.0000094 magnetization augmentation part 5.5227398 magnetization Broyden mixing: rms(total) = 0.73549E-03 rms(broyden)= 0.73330E-03 rms(prec ) = 0.82290E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3220 8.3954 5.9817 3.2261 2.5384 2.0237 1.5137 1.5137 1.2851 1.2851 0.7997 0.7997 1.0318 1.0318 1.0448 1.0448 0.8832 0.8832 0.5081 0.5081 0.6987 0.6987 0.7239 0.6823 0.6823 0.1887 0.2102 0.2815 0.2815 0.2777 0.4383 0.4383 0.4050 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14283.92515558 -Hartree energ DENC = -20632.90243211 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 450.59984733 PAW double counting = 16593.02889840 -16447.07582579 entropy T*S EENTRO = -0.02103909 eigenvalues EBANDS = -2080.07133459 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -337.27502468 eV energy without entropy = -337.25398559 energy(sigma->0) = -337.26801165 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 38) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.5138160E-04 (-0.2221359E-06) number of electron 184.0000094 magnetization augmentation part 5.5226080 magnetization Broyden mixing: rms(total) = 0.25751E-03 rms(broyden)= 0.25575E-03 rms(prec ) = 0.27458E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3558 8.5590 6.3476 3.6924 2.4087 2.2311 2.1093 1.3715 1.3715 1.2223 1.2223 0.7997 0.7997 1.0093 1.0093 0.9058 0.9058 0.8626 0.8626 0.5081 0.5081 0.6993 0.6993 0.7413 0.6866 0.6866 0.1887 0.2102 0.2815 0.2815 0.2777 0.4383 0.4383 0.4050 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14283.92515558 -Hartree energ DENC = -20632.91040191 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 450.59985865 PAW double counting = 16592.98336136 -16447.03027789 entropy T*S EENTRO = -0.02107257 eigenvalues EBANDS = -2080.06340489 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -337.27507606 eV energy without entropy = -337.25400349 energy(sigma->0) = -337.26805187 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 39) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.2246157E-04 (-0.8802298E-07) number of electron 184.0000094 magnetization augmentation part 5.5226495 magnetization Broyden mixing: rms(total) = 0.86508E-04 rms(broyden)= 0.84103E-04 rms(prec ) = 0.93945E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3694 8.5502 6.6061 3.8329 2.5467 2.4139 1.9829 1.3279 1.3279 1.1924 1.1924 1.2371 0.7997 0.7997 1.0247 1.0247 0.9188 0.9188 0.9143 0.9143 0.5081 0.5081 0.6988 0.6988 0.7279 0.6863 0.6863 0.1887 0.2102 0.2815 0.2815 0.2777 0.4383 0.4383 0.4050 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14283.92515558 -Hartree energ DENC = -20632.91210670 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 450.59977108 PAW double counting = 16592.96944572 -16447.01633734 entropy T*S EENTRO = -0.02103972 eigenvalues EBANDS = -2080.06169274 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -337.27509852 eV energy without entropy = -337.25405880 energy(sigma->0) = -337.26808528 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 40) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.1188323E-04 (-0.5475793E-07) number of electron 184.0000094 magnetization augmentation part 5.5226332 magnetization Broyden mixing: rms(total) = 0.32589E-03 rms(broyden)= 0.32510E-03 rms(prec ) = 0.36319E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3943 8.6967 6.7869 4.0799 2.6507 2.4508 1.9029 1.9029 1.2656 1.2656 1.3372 1.3372 0.7997 0.7997 1.0135 1.0135 0.9174 0.9174 0.9698 0.8307 0.8307 0.5081 0.5081 0.6991 0.6991 0.7261 0.6846 0.6846 0.1887 0.2102 0.2815 0.2815 0.2777 0.4383 0.4383 0.4050 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14283.92515558 -Hartree energ DENC = -20632.91447448 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 450.59977289 PAW double counting = 16592.98476556 -16447.03166026 entropy T*S EENTRO = -0.02102304 eigenvalues EBANDS = -2080.05935225 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -337.27511041 eV energy without entropy = -337.25408737 energy(sigma->0) = -337.26810273 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 41) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.7280738E-05 (-0.4160205E-07) number of electron 184.0000094 magnetization augmentation part 5.5226332 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14283.92515558 -Hartree energ DENC = -20632.91632950 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 450.59975396 PAW double counting = 16592.98335288 -16447.03025107 entropy T*S EENTRO = -0.02102047 eigenvalues EBANDS = -2080.05748465 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -337.27511769 eV energy without entropy = -337.25409721 energy(sigma->0) = -337.26811086 -------------------------------------------------------------------------------------------------------- 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 -57.8583 2 -57.8926 3 -58.3007 4 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0.859E-05 -.342E+02 0.844E+02 -.306E+02 0.361E+02 -.901E+02 0.348E+02 -.181E+01 0.557E+01 -.419E+01 0.264E-05 0.738E-05 0.192E-04 ----------------------------------------------------------------------------------------------- 0.519E+02 0.529E+01 -.152E+02 -.249E-12 0.441E-12 0.128E-12 -.519E+02 -.526E+01 0.152E+02 0.203E-02 0.425E-03 -.144E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.99293 10.47614 5.34017 -0.262169 0.064536 0.017453 8.60152 7.85704 4.64714 -0.027313 0.059321 -0.003534 4.69417 9.04050 3.87485 0.008510 -0.000759 -0.127421 20.14976 13.10835 6.84149 6.158209 9.604855 -0.655528 18.44647 12.10900 9.21610 -0.893969 0.581636 0.527412 17.31892 15.52688 6.81074 0.625850 0.229818 0.147424 8.55613 9.72257 4.71150 0.470109 -0.240696 1.340148 5.62864 10.63842 4.14003 -0.507470 -0.089019 0.346620 11.13996 10.68788 5.77372 0.479432 -0.735912 3.189839 12.59691 8.69106 4.39476 1.462130 1.382490 1.388578 11.62290 8.24395 7.82899 1.253586 -1.819974 -1.625430 19.23554 11.93639 6.76566 -12.887542 -17.600651 -4.344512 18.99045 14.71743 6.08352 -0.453364 -0.065479 -0.694346 18.60998 8.43910 6.07705 0.628909 1.240477 -0.478547 16.58706 6.47169 5.03197 -0.762623 0.469887 -0.653552 16.51077 7.34895 8.04602 -2.064515 -0.024656 -2.316467 8.99524 10.29973 3.22402 -0.154456 -0.778693 -0.413194 9.55344 10.31763 5.90755 -0.703540 0.310282 -0.755943 6.37601 11.22706 2.76154 -0.357979 0.100215 -0.556192 4.56462 11.82154 4.58539 -0.785497 0.156268 0.192985 17.07329 11.93824 5.45925 3.597411 2.581376 -3.374050 18.78900 10.09660 6.42818 1.261712 3.009743 0.834898 18.64826 14.37491 4.47395 0.751637 1.051054 -0.070982 20.25531 15.80130 6.23338 -0.680732 1.088326 1.633224 11.78049 9.06655 6.27760 1.281905 1.029767 -2.598499 10.90138 9.07009 9.10885 -0.737858 1.441572 0.849534 10.53107 11.75885 2.54296 -1.473948 0.329193 0.841159 17.14877 7.49022 6.33096 0.295689 0.469443 1.504016 17.59779 7.73987 9.19681 3.434325 -1.145507 2.367825 17.58527 5.21775 4.39856 -0.273571 -0.112464 0.417749 6.69406 9.89588 6.22728 -0.103284 -0.011625 0.001189 7.29847 11.47985 5.70164 -0.109796 -0.188209 -0.135288 8.26537 10.79558 2.77799 0.292064 -0.008801 -0.195222 8.44012 7.38435 5.62347 -0.047193 0.059775 0.144836 9.55025 7.46402 4.25258 0.001395 0.126702 -0.059750 7.80162 7.52620 3.97535 -0.107218 -0.186178 -0.152651 3.89728 9.17681 3.12799 -0.016569 -0.084033 -0.016676 4.22478 8.70681 4.81628 0.032453 0.046916 -0.050107 5.35346 8.22877 3.53194 -0.033079 0.003454 -0.029106 5.78634 11.63779 2.09096 0.398437 -0.105627 0.268503 3.71144 11.55264 4.98438 0.436052 0.158864 -0.223697 11.52109 11.03508 4.42142 0.091234 0.763782 -1.124604 11.43654 11.85443 6.78486 -0.097563 -0.894445 -0.739033 14.62148 9.46495 5.94182 -0.669355 -0.134347 -0.973328 13.61691 7.51050 3.48000 -0.832543 0.792581 1.530749 10.72105 7.10828 7.31214 0.236476 0.277022 0.776844 12.99461 7.66156 8.31528 -0.974399 0.516297 -0.286176 9.97194 9.47044 8.91641 0.185474 -0.258153 0.103613 11.38862 9.75091 9.72084 -0.021635 -0.648064 -0.494109 13.17018 11.10686 4.30260 0.017624 -1.976464 0.120079 8.18362 12.27315 3.22529 1.356411 0.557209 -0.549973 19.13621 12.93568 7.77279 1.106841 2.669078 4.031554 21.26706 13.11328 6.88445 -0.793154 0.828298 0.487573 17.49019 12.42013 4.29854 -1.711927 -1.763509 4.818057 18.13677 12.72617 10.54617 0.489280 -1.478933 -3.570630 20.53526 9.64535 9.41062 -0.456936 0.503319 -0.041315 16.59483 11.70348 7.67090 1.253952 0.337252 1.063248 17.27007 16.55935 6.35970 0.432604 -0.603813 0.114721 17.34834 15.69451 7.90657 0.119316 -0.151416 -0.193602 16.31723 15.10223 6.58331 0.756777 -0.506315 -0.103829 18.77991 15.12136 3.82486 -0.095718 -0.815194 0.761987 20.17955 16.30691 7.11686 0.295204 -0.781843 -1.732026 18.84412 8.36018 4.55046 -0.058677 -0.123217 0.737520 19.77157 8.01187 6.89957 -0.021794 -0.648038 -0.054967 15.30648 5.82943 5.49634 0.268725 0.055714 0.070197 16.29687 7.35875 3.84356 0.110869 -0.222022 0.213837 15.47443 8.39383 8.45093 0.071253 -0.362101 -0.713612 15.88501 5.96815 8.11460 0.340183 0.294239 0.051852 17.65463 8.70198 9.49604 0.128155 0.352678 0.217992 18.44156 7.18188 9.53735 -1.409936 1.055540 -0.721976 18.31553 5.45055 3.74557 0.367392 0.085648 -0.275593 17.85342 4.44045 4.99473 0.089740 -0.118472 -0.007743 ----------------------------------------------------------------------------------- total drift: 0.007253 0.036548 0.004558 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -337.2751176877 eV energy without entropy= -337.2540972142 energy(sigma->0) = -337.26811086 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.674 1.516 0.013 2.203 2 0.673 1.507 0.017 2.198 3 0.671 1.504 0.017 2.193 4 0.716 1.481 0.016 2.213 5 0.797 0.913 0.002 1.712 6 0.666 1.444 0.016 2.127 7 0.676 0.973 0.330 1.979 8 0.677 0.981 0.331 1.989 9 0.689 0.944 0.254 1.886 10 0.837 0.566 0.044 1.447 11 0.674 0.955 0.235 1.864 12 0.741 0.889 0.270 1.899 13 0.662 0.846 0.272 1.779 14 0.669 0.903 0.242 1.814 15 0.678 0.976 0.238 1.891 16 0.681 0.983 0.246 1.909 17 1.258 2.921 0.011 4.190 18 1.249 2.956 0.007 4.211 19 1.247 2.936 0.010 4.193 20 1.245 2.945 0.010 4.200 21 1.307 2.604 0.003 3.914 22 1.242 2.850 0.003 4.095 23 1.248 2.917 0.010 4.175 24 1.254 2.900 0.010 4.164 25 0.991 2.054 0.005 3.050 26 0.970 2.221 0.014 3.205 27 1.139 1.573 0.001 2.712 28 0.977 2.155 0.006 3.138 29 0.963 2.257 0.013 3.234 30 0.967 2.238 0.014 3.219 31 0.159 0.002 0.000 0.161 32 0.156 0.002 0.000 0.159 33 0.144 0.006 0.000 0.151 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 36 0.163 0.002 0.000 0.165 37 0.161 0.002 0.000 0.164 38 0.161 0.002 0.000 0.163 39 0.161 0.002 0.000 0.163 40 0.150 0.005 0.000 0.156 41 0.152 0.005 0.000 0.157 42 0.148 0.001 0.000 0.149 43 0.141 0.001 0.000 0.142 44 0.099 0.000 0.000 0.099 45 0.119 0.000 0.000 0.119 46 0.147 0.001 0.000 0.148 47 0.142 0.001 0.000 0.143 48 0.158 0.004 0.000 0.162 49 0.155 0.004 0.000 0.159 50 0.097 0.000 0.000 0.098 51 0.098 0.000 0.000 0.098 52 0.136 0.003 0.000 0.139 53 0.148 0.002 0.000 0.150 54 0.102 0.001 0.000 0.103 55 0.110 0.001 0.000 0.111 56 0.102 0.000 0.000 0.102 57 0.094 0.000 0.000 0.094 58 0.156 0.002 0.000 0.158 59 0.160 0.002 0.000 0.162 60 0.157 0.002 0.000 0.159 61 0.145 0.005 0.000 0.151 62 0.141 0.004 0.000 0.146 63 0.146 0.001 0.000 0.146 64 0.152 0.001 0.000 0.152 65 0.150 0.001 0.000 0.151 66 0.149 0.001 0.000 0.150 67 0.148 0.001 0.000 0.148 68 0.148 0.001 0.000 0.149 69 0.161 0.004 0.000 0.165 70 0.148 0.003 0.000 0.152 71 0.164 0.004 0.000 0.168 72 0.162 0.004 0.000 0.166 -------------------------------------------------- tot 33.25 52.99 2.66 88.91 total amount of memory used by VASP MPI-rank0 563005. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7973. 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): 705.837 User time (sec): 623.063 System time (sec): 82.773 Elapsed time (sec): 707.961 Maximum memory used (kb): 1319844. Average memory used (kb): N/A Minor page faults: 414679 Major page faults: 0 Voluntary context switches: 13472