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 05:03:04 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 0.203 0.529 0.306- 31 1.10 32 1.10 8 1.86 7 1.89 2 0.254 0.399 0.257- 34 1.10 36 1.10 35 1.10 7 1.87 3 0.124 0.458 0.207- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.658 0.637 0.507- 52 1.10 53 1.10 13 1.86 12 1.88 5 0.561 0.579 0.508- 55 1.10 56 1.10 57 1.10 12 1.87 6 0.608 0.774 0.507- 60 1.10 58 1.10 59 1.10 13 1.87 7 0.256 0.492 0.264- 17 1.65 18 1.65 2 1.87 1 1.89 8 0.156 0.538 0.225- 20 1.67 19 1.68 1 1.86 3 1.87 9 0.348 0.541 0.340- 42 1.49 43 1.49 18 1.65 25 1.75 10 0.437 0.477 0.341- 45 1.49 44 1.50 27 1.73 25 1.74 11 0.362 0.424 0.464- 47 1.49 46 1.49 26 1.73 25 1.76 12 0.618 0.573 0.459- 22 1.65 21 1.65 5 1.87 4 1.88 13 0.655 0.723 0.462- 24 1.67 23 1.68 4 1.86 6 1.87 14 0.649 0.420 0.456- 64 1.49 63 1.50 22 1.64 28 1.74 15 0.584 0.319 0.385- 66 1.49 65 1.49 30 1.73 28 1.75 16 0.579 0.365 0.580- 68 1.49 67 1.49 29 1.72 28 1.76 17 0.269 0.525 0.166- 33 0.98 7 1.65 18 0.297 0.512 0.335- 9 1.65 7 1.65 19 0.180 0.563 0.130- 40 0.97 8 1.68 20 0.121 0.599 0.252- 41 0.97 8 1.67 21 0.616 0.581 0.350- 54 0.98 12 1.65 22 0.638 0.498 0.484- 14 1.64 12 1.65 23 0.651 0.712 0.352- 61 0.97 13 1.68 24 0.703 0.765 0.478- 62 0.97 13 1.67 25 0.383 0.479 0.382- 10 1.74 9 1.75 11 1.76 26 0.333 0.462 0.550- 49 1.02 48 1.02 11 1.73 27 0.459 0.557 0.347- 50 1.02 51 1.02 10 1.73 28 0.603 0.368 0.474- 14 1.74 15 1.75 16 1.76 29 0.614 0.383 0.667- 69 1.02 70 1.02 16 1.72 30 0.619 0.256 0.348- 72 1.02 71 1.02 15 1.73 31 0.191 0.501 0.364- 1 1.10 32 0.210 0.580 0.330- 1 1.10 33 0.244 0.545 0.135- 17 0.98 34 0.249 0.376 0.323- 2 1.10 35 0.286 0.380 0.230- 2 1.10 36 0.228 0.382 0.212- 2 1.10 37 0.098 0.464 0.157- 3 1.10 38 0.109 0.440 0.269- 3 1.10 39 0.147 0.418 0.183- 3 1.10 40 0.162 0.587 0.087- 19 0.97 41 0.092 0.586 0.278- 20 0.97 42 0.364 0.561 0.250- 9 1.49 43 0.347 0.600 0.401- 9 1.49 44 0.461 0.424 0.393- 10 1.50 45 0.439 0.460 0.244- 10 1.49 46 0.331 0.375 0.424- 11 1.49 47 0.402 0.390 0.504- 11 1.49 48 0.301 0.478 0.539- 26 1.02 49 0.349 0.493 0.594- 26 1.02 50 0.482 0.572 0.301- 27 1.02 51 0.465 0.579 0.407- 27 1.02 52 0.654 0.638 0.580- 4 1.10 53 0.692 0.618 0.494- 4 1.10 54 0.628 0.623 0.328- 21 0.98 55 0.561 0.569 0.581- 5 1.10 56 0.539 0.542 0.477- 5 1.10 57 0.547 0.629 0.497- 5 1.10 58 0.607 0.824 0.477- 6 1.10 59 0.610 0.779 0.580- 6 1.10 60 0.576 0.750 0.492- 6 1.10 61 0.659 0.750 0.314- 23 0.97 62 0.703 0.800 0.523- 24 0.97 63 0.660 0.415 0.359- 14 1.50 64 0.688 0.400 0.510- 14 1.49 65 0.542 0.287 0.418- 15 1.49 66 0.575 0.362 0.305- 15 1.49 67 0.541 0.414 0.586- 16 1.49 68 0.561 0.295 0.592- 16 1.49 69 0.620 0.432 0.682- 29 1.02 70 0.641 0.354 0.680- 29 1.02 71 0.643 0.267 0.303- 30 1.02 72 0.628 0.218 0.389- 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) 0.202548940 0.529228100 0.305563640 0.254446040 0.398916660 0.256885030 0.124245850 0.457989710 0.206926940 0.657682170 0.636780430 0.507019230 0.561049970 0.578896710 0.508333160 0.607720590 0.773820990 0.506817940 0.256419000 0.492087740 0.263754230 0.155847430 0.537630800 0.224632310 0.347942960 0.541410190 0.339843860 0.437147060 0.476897010 0.340778810 0.362307960 0.424259900 0.464328960 0.618209260 0.572852260 0.459255070 0.655341100 0.723388140 0.462044830 0.648569080 0.420243280 0.455670340 0.583576700 0.318901320 0.385161800 0.578504110 0.364571920 0.580066250 0.268966180 0.525075960 0.165804770 0.296510890 0.512249970 0.334542480 0.180277000 0.563348800 0.130234110 0.120528930 0.598733330 0.251929270 0.615990200 0.581027950 0.349579850 0.638077160 0.498167530 0.483627030 0.651414500 0.712423940 0.351565840 0.702838130 0.764973720 0.477689690 0.382726700 0.478567220 0.381658520 0.333095150 0.461993650 0.549718740 0.459188850 0.556579590 0.346945570 0.603170500 0.368098650 0.473683220 0.613632500 0.383422380 0.667158600 0.618561400 0.256152060 0.347789190 0.190883810 0.500636330 0.364014040 0.210404440 0.580084560 0.329631430 0.243519960 0.545451950 0.135131540 0.249280840 0.375879450 0.322683640 0.286159450 0.379865270 0.230147990 0.227659900 0.381917670 0.212171530 0.097734570 0.464262380 0.156859830 0.108681740 0.440326120 0.269130370 0.146602740 0.418111200 0.183326590 0.161789340 0.586641130 0.087238150 0.092128510 0.586314240 0.277743060 0.364348800 0.561465470 0.250090230 0.346740970 0.600193160 0.400913100 0.461059880 0.424345720 0.393179570 0.439179080 0.459578290 0.243980110 0.330851940 0.375159580 0.423940320 0.401775720 0.389995340 0.503521920 0.301461800 0.478447580 0.538647120 0.349029540 0.492511370 0.593621140 0.481970410 0.571545400 0.300936290 0.465042460 0.578853010 0.406897960 0.653622960 0.638276370 0.580106960 0.691769870 0.618118260 0.494458400 0.628228410 0.623416570 0.327598570 0.561084640 0.569066470 0.580512970 0.538977270 0.541933420 0.476597630 0.546564930 0.628801570 0.497371210 0.606958530 0.824275460 0.477466480 0.609822160 0.779335500 0.579785410 0.575623610 0.749688530 0.491773740 0.659175040 0.749965210 0.313628420 0.703247540 0.799827480 0.522570240 0.660058280 0.415165990 0.358891950 0.687741410 0.399759850 0.510476210 0.541802110 0.286956880 0.417955240 0.575431290 0.361698690 0.305491660 0.541198630 0.413813310 0.586380690 0.561399210 0.295057340 0.591725450 0.620219090 0.432050730 0.681827000 0.640720270 0.354400350 0.680252190 0.643134740 0.267178960 0.303336970 0.628055630 0.218240950 0.388785530 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) 0.20254894 0.52922810 0.30556364 0.25444604 0.39891666 0.25688503 0.12424585 0.45798971 0.20692694 0.65768217 0.63678043 0.50701923 0.56104997 0.57889671 0.50833316 0.60772059 0.77382099 0.50681794 0.25641900 0.49208774 0.26375423 0.15584743 0.53763080 0.22463231 0.34794296 0.54141019 0.33984386 0.43714706 0.47689701 0.34077881 0.36230796 0.42425990 0.46432896 0.61820926 0.57285226 0.45925507 0.65534110 0.72338814 0.46204483 0.64856908 0.42024328 0.45567034 0.58357670 0.31890132 0.38516180 0.57850411 0.36457192 0.58006625 0.26896618 0.52507596 0.16580477 0.29651089 0.51224997 0.33454248 0.18027700 0.56334880 0.13023411 0.12052893 0.59873333 0.25192927 0.61599020 0.58102795 0.34957985 0.63807716 0.49816753 0.48362703 0.65141450 0.71242394 0.35156584 0.70283813 0.76497372 0.47768969 0.38272670 0.47856722 0.38165852 0.33309515 0.46199365 0.54971874 0.45918885 0.55657959 0.34694557 0.60317050 0.36809865 0.47368322 0.61363250 0.38342238 0.66715860 0.61856140 0.25615206 0.34778919 0.19088381 0.50063633 0.36401404 0.21040444 0.58008456 0.32963143 0.24351996 0.54545195 0.13513154 0.24928084 0.37587945 0.32268364 0.28615945 0.37986527 0.23014799 0.22765990 0.38191767 0.21217153 0.09773457 0.46426238 0.15685983 0.10868174 0.44032612 0.26913037 0.14660274 0.41811120 0.18332659 0.16178934 0.58664113 0.08723815 0.09212851 0.58631424 0.27774306 0.36434880 0.56146547 0.25009023 0.34674097 0.60019316 0.40091310 0.46105988 0.42434572 0.39317957 0.43917908 0.45957829 0.24398011 0.33085194 0.37515958 0.42394032 0.40177572 0.38999534 0.50352192 0.30146180 0.47844758 0.53864712 0.34902954 0.49251137 0.59362114 0.48197041 0.57154540 0.30093629 0.46504246 0.57885301 0.40689796 0.65362296 0.63827637 0.58010696 0.69176987 0.61811826 0.49445840 0.62822841 0.62341657 0.32759857 0.56108464 0.56906647 0.58051297 0.53897727 0.54193342 0.47659763 0.54656493 0.62880157 0.49737121 0.60695853 0.82427546 0.47746648 0.60982216 0.77933550 0.57978541 0.57562361 0.74968853 0.49177374 0.65917504 0.74996521 0.31362842 0.70324754 0.79982748 0.52257024 0.66005828 0.41516599 0.35889195 0.68774141 0.39975985 0.51047621 0.54180211 0.28695688 0.41795524 0.57543129 0.36169869 0.30549166 0.54119863 0.41381331 0.58638069 0.56139921 0.29505734 0.59172545 0.62021909 0.43205073 0.68182700 0.64072027 0.35440035 0.68025219 0.64313474 0.26717896 0.30333697 0.62805563 0.21824095 0.38878553 position of ions in cartesian coordinates (Angst): 6.07646820 10.58456200 4.58345460 7.63338120 7.97833320 3.85327545 3.72737550 9.15979420 3.10390410 19.73046510 12.73560860 7.60528845 16.83149910 11.57793420 7.62499740 18.23161770 15.47641980 7.60226910 7.69257000 9.84175480 3.95631345 4.67542290 10.75261600 3.36948465 10.43828880 10.82820380 5.09765790 13.11441180 9.53794020 5.11168215 10.86923880 8.48519800 6.96493440 18.54627780 11.45704520 6.88882605 19.66023300 14.46776280 6.93067245 19.45707240 8.40486560 6.83505510 17.50730100 6.37802640 5.77742700 17.35512330 7.29143840 8.70099375 8.06898540 10.50151920 2.48707155 8.89532670 10.24499940 5.01813720 5.40831000 11.26697600 1.95351165 3.61586790 11.97466660 3.77893905 18.47970600 11.62055900 5.24369775 19.14231480 9.96335060 7.25440545 19.54243500 14.24847880 5.27348760 21.08514390 15.29947440 7.16534535 11.48180100 9.57134440 5.72487780 9.99285450 9.23987300 8.24578110 13.77566550 11.13159180 5.20418355 18.09511500 7.36197300 7.10524830 18.40897500 7.66844760 10.00737900 18.55684200 5.12304120 5.21683785 5.72651430 10.01272660 5.46021060 6.31213320 11.60169120 4.94447145 7.30559880 10.90903900 2.02697310 7.47842520 7.51758900 4.84025460 8.58478350 7.59730540 3.45221985 6.82979700 7.63835340 3.18257295 2.93203710 9.28524760 2.35289745 3.26045220 8.80652240 4.03695555 4.39808220 8.36222400 2.74989885 4.85368020 11.73282260 1.30857225 2.76385530 11.72628480 4.16614590 10.93046400 11.22930940 3.75135345 10.40222910 12.00386320 6.01369650 13.83179640 8.48691440 5.89769355 13.17537240 9.19156580 3.65970165 9.92555820 7.50319160 6.35910480 12.05327160 7.79990680 7.55282880 9.04385400 9.56895160 8.07970680 10.47088620 9.85022740 8.90431710 14.45911230 11.43090800 4.51404435 13.95127380 11.57706020 6.10346940 19.60868880 12.76552740 8.70160440 20.75309610 12.36236520 7.41687600 18.84685230 12.46833140 4.91397855 16.83253920 11.38132940 8.70769455 16.16931810 10.83866840 7.14896445 16.39694790 12.57603140 7.46056815 18.20875590 16.48550920 7.16199720 18.29466480 15.58671000 8.69678115 17.26870830 14.99377060 7.37660610 19.77525120 14.99930420 4.70442630 21.09742620 15.99654960 7.83855360 19.80174840 8.30331980 5.38337925 20.63224230 7.99519700 7.65714315 16.25406330 5.73913760 6.26932860 17.26293870 7.23397380 4.58237490 16.23595890 8.27626620 8.79571035 16.84197630 5.90114680 8.87588175 18.60657270 8.64101460 10.22740500 19.22160810 7.08800700 10.20378285 19.29404220 5.34357920 4.55005455 18.84166890 4.36481900 5.83178295 -------------------------------------------------------------------------------------------------------- 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 563000. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7968. 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 2377 Maximum index for augmentation-charges 1420 (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) : 0.1447209E+04 (-0.4419281E+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 = 13797.80634692 -Hartree energ DENC = -19316.56891900 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.71563649 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02342386 eigenvalues EBANDS = -1103.61710779 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1447.20933266 eV energy without entropy = 1447.18590879 energy(sigma->0) = 1447.20152470 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 435 total energy-change (2. order) :-0.1223085E+04 (-0.1145964E+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 = 13797.80634692 -Hartree energ DENC = -19316.56891900 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.71563649 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03561844 eigenvalues EBANDS = -2326.71429626 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 224.12433877 eV energy without entropy = 224.08872033 energy(sigma->0) = 224.11246595 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5872097E+03 (-0.5837697E+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 = 13797.80634692 -Hartree energ DENC = -19316.56891900 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.71563649 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03397245 eigenvalues EBANDS = -2913.92231840 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -363.08532936 eV energy without entropy = -363.11930182 energy(sigma->0) = -363.09665351 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.7042963E+02 (-0.7015418E+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 = 13797.80634692 -Hartree energ DENC = -19316.56891900 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.71563649 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03913860 eigenvalues EBANDS = -2984.35711550 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.51496031 eV energy without entropy = -433.55409891 energy(sigma->0) = -433.52800651 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1572830E+01 (-0.1570332E+01) number of electron 184.0000057 magnetization augmentation part 8.2866668 magnetization Broyden mixing: rms(total) = 0.42606E+01 rms(broyden)= 0.42581E+01 rms(prec ) = 0.44208E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13797.80634692 -Hartree energ DENC = -19316.56891900 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.71563649 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03936050 eigenvalues EBANDS = -2985.93016772 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.08779064 eV energy without entropy = -435.12715114 energy(sigma->0) = -435.10091080 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4598609E+02 (-0.1480921E+02) number of electron 184.0000042 magnetization augmentation part 6.3924152 magnetization Broyden mixing: rms(total) = 0.20797E+01 rms(broyden)= 0.20790E+01 rms(prec ) = 0.21182E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1506 1.1506 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13797.80634692 -Hartree energ DENC = -19745.39353320 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.03242499 PAW double counting = 10120.27738707 -9974.78598237 entropy T*S EENTRO = 0.04790629 eigenvalues EBANDS = -2531.32795740 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.10170211 eV energy without entropy = -389.14960840 energy(sigma->0) = -389.11767087 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3473115E+01 (-0.1349415E+01) number of electron 184.0000039 magnetization augmentation part 6.0998571 magnetization Broyden mixing: rms(total) = 0.10401E+01 rms(broyden)= 0.10398E+01 rms(prec ) = 0.10653E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2883 1.2883 1.2883 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13797.80634692 -Hartree energ DENC = -19888.16981036 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.25149759 PAW double counting = 15011.43311199 -14866.66180884 entropy T*S EENTRO = 0.02823925 eigenvalues EBANDS = -2392.55786950 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.62858736 eV energy without entropy = -385.65682661 energy(sigma->0) = -385.63800045 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1477341E+01 (-0.2099185E+00) number of electron 184.0000040 magnetization augmentation part 6.1965478 magnetization Broyden mixing: rms(total) = 0.43226E+00 rms(broyden)= 0.43218E+00 rms(prec ) = 0.45185E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4752 2.2748 1.0754 1.0754 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13797.80634692 -Hartree energ DENC = -19961.31524603 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.24229706 PAW double counting = 17227.05805309 -17082.49677223 entropy T*S EENTRO = 0.04046416 eigenvalues EBANDS = -2321.72809508 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.15124652 eV energy without entropy = -384.19171068 energy(sigma->0) = -384.16473457 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5426519E+00 (-0.1700088E+00) number of electron 184.0000040 magnetization augmentation part 6.1677103 magnetization Broyden mixing: rms(total) = 0.13768E+00 rms(broyden)= 0.13752E+00 rms(prec ) = 0.15642E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3059 2.2900 1.0797 0.9270 0.9270 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13797.80634692 -Hartree energ DENC = -20044.19607366 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.45355770 PAW double counting = 18911.81057147 -18767.55866722 entropy T*S EENTRO = 0.02484473 eigenvalues EBANDS = -2242.19088019 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.60859465 eV energy without entropy = -383.63343938 energy(sigma->0) = -383.61687623 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.6569125E-01 (-0.3362568E-01) number of electron 184.0000040 magnetization augmentation part 6.1600158 magnetization Broyden mixing: rms(total) = 0.10527E+00 rms(broyden)= 0.10508E+00 rms(prec ) = 0.12213E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1871 2.3097 1.0877 1.0319 0.7531 0.7531 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13797.80634692 -Hartree energ DENC = -20060.26781218 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.86694000 PAW double counting = 18969.64663733 -18825.36380264 entropy T*S EENTRO = 0.03307609 eigenvalues EBANDS = -2226.50599451 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.54290340 eV energy without entropy = -383.57597949 energy(sigma->0) = -383.55392877 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.2557049E-01 (-0.2408500E-01) number of electron 184.0000040 magnetization augmentation part 6.1554313 magnetization Broyden mixing: rms(total) = 0.98964E-01 rms(broyden)= 0.98765E-01 rms(prec ) = 0.11652E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1744 2.2491 1.3214 1.0933 1.0933 0.9130 0.3765 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13797.80634692 -Hartree energ DENC = -20069.25407421 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.07513467 PAW double counting = 18994.22753692 -18849.92108844 entropy T*S EENTRO = 0.04074357 eigenvalues EBANDS = -2217.73363793 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51733291 eV energy without entropy = -383.55807648 energy(sigma->0) = -383.53091410 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.2363537E-01 (-0.2466333E-01) number of electron 184.0000040 magnetization augmentation part 6.1589591 magnetization Broyden mixing: rms(total) = 0.88804E-01 rms(broyden)= 0.88535E-01 rms(prec ) = 0.10223E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1274 2.0799 1.8638 1.0627 1.0627 0.7460 0.7460 0.3305 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13797.80634692 -Hartree energ DENC = -20083.87741693 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.29996578 PAW double counting = 18976.91763377 -18832.55329387 entropy T*S EENTRO = 0.04500014 eigenvalues EBANDS = -2203.37363894 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49369754 eV energy without entropy = -383.53869768 energy(sigma->0) = -383.50869759 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.1519011E-01 (-0.1741417E-01) number of electron 184.0000040 magnetization augmentation part 6.1541491 magnetization Broyden mixing: rms(total) = 0.72775E-01 rms(broyden)= 0.72496E-01 rms(prec ) = 0.85710E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1081 2.1388 2.1388 1.0952 1.0952 0.7666 0.7666 0.4320 0.4320 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13797.80634692 -Hartree energ DENC = -20093.92003345 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.48599115 PAW double counting = 18968.20994475 -18823.82200690 entropy T*S EENTRO = 0.04607260 eigenvalues EBANDS = -2193.52652810 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47850743 eV energy without entropy = -383.52458003 energy(sigma->0) = -383.49386497 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.1344283E-01 (-0.3215228E-02) number of electron 184.0000040 magnetization augmentation part 6.1526709 magnetization Broyden mixing: rms(total) = 0.38856E-01 rms(broyden)= 0.38656E-01 rms(prec ) = 0.49155E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2068 2.5961 2.5961 1.0987 1.0987 0.9201 0.9201 0.8530 0.3890 0.3890 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13797.80634692 -Hartree energ DENC = -20105.91642705 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.68655461 PAW double counting = 18962.46906640 -18818.05445301 entropy T*S EENTRO = 0.04402950 eigenvalues EBANDS = -2181.74188755 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46506461 eV energy without entropy = -383.50909410 energy(sigma->0) = -383.47974111 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.2477317E-02 (-0.1554804E-02) number of electron 184.0000040 magnetization augmentation part 6.1502242 magnetization Broyden mixing: rms(total) = 0.27178E-01 rms(broyden)= 0.27062E-01 rms(prec ) = 0.34172E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2151 2.9542 2.5981 1.1335 1.1335 1.0871 0.9226 0.9226 0.5839 0.4076 0.4076 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13797.80634692 -Hartree energ DENC = -20123.72075677 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.94576092 PAW double counting = 18940.19492946 -18795.74465509 entropy T*S EENTRO = 0.04518921 eigenvalues EBANDS = -2164.23110752 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46258729 eV energy without entropy = -383.50777650 energy(sigma->0) = -383.47765036 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.5326198E-02 (-0.8538954E-03) number of electron 184.0000040 magnetization augmentation part 6.1490501 magnetization Broyden mixing: rms(total) = 0.20316E-01 rms(broyden)= 0.20274E-01 rms(prec ) = 0.25728E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2302 3.3961 2.5312 1.1761 1.1761 0.9839 0.9839 0.9699 0.7581 0.7581 0.3992 0.3992 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13797.80634692 -Hartree energ DENC = -20131.95181345 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.03717425 PAW double counting = 18925.11862372 -18780.66101669 entropy T*S EENTRO = 0.04710040 eigenvalues EBANDS = -2156.10603423 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46791349 eV energy without entropy = -383.51501389 energy(sigma->0) = -383.48361362 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.7119630E-02 (-0.2729651E-03) number of electron 184.0000040 magnetization augmentation part 6.1485394 magnetization Broyden mixing: rms(total) = 0.16608E-01 rms(broyden)= 0.16557E-01 rms(prec ) = 0.20572E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2323 3.6038 2.5162 1.2672 1.2672 1.0233 1.0233 1.1281 0.7904 0.7904 0.5665 0.4053 0.4053 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13797.80634692 -Hartree energ DENC = -20138.59560995 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.08684145 PAW double counting = 18910.50954449 -18766.04507017 entropy T*S EENTRO = 0.04941118 eigenvalues EBANDS = -2149.52820264 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47503312 eV energy without entropy = -383.52444430 energy(sigma->0) = -383.49150351 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 372 total energy-change (2. order) :-0.7943164E-02 (-0.3014039E-03) number of electron 184.0000040 magnetization augmentation part 6.1477390 magnetization Broyden mixing: rms(total) = 0.13747E-01 rms(broyden)= 0.13719E-01 rms(prec ) = 0.16716E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2977 3.8527 2.5543 1.6039 1.6039 1.0771 1.0771 0.9910 0.9910 0.8589 0.8589 0.5942 0.4034 0.4034 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13797.80634692 -Hartree energ DENC = -20143.57097161 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.11807482 PAW double counting = 18905.61356955 -18761.14935952 entropy T*S EENTRO = 0.05089186 eigenvalues EBANDS = -2144.59323388 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48297628 eV energy without entropy = -383.53386814 energy(sigma->0) = -383.49994023 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.1023786E-01 (-0.6603579E-03) number of electron 184.0000040 magnetization augmentation part 6.1481513 magnetization Broyden mixing: rms(total) = 0.25226E-01 rms(broyden)= 0.25153E-01 rms(prec ) = 0.27278E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2158 3.9950 2.5120 1.8382 1.2511 1.0131 1.0131 0.9730 0.9730 0.6638 0.6638 0.7001 0.6166 0.4039 0.4039 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13797.80634692 -Hartree energ DENC = -20147.75819437 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.12663530 PAW double counting = 18904.95276065 -18760.48712623 entropy T*S EENTRO = 0.04882988 eigenvalues EBANDS = -2140.42417189 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49321415 eV energy without entropy = -383.54204402 energy(sigma->0) = -383.50949077 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1010675E-02 (-0.1537514E-03) number of electron 184.0000040 magnetization augmentation part 6.1483754 magnetization Broyden mixing: rms(total) = 0.12126E-01 rms(broyden)= 0.12097E-01 rms(prec ) = 0.13470E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2241 4.2791 2.5492 2.1035 0.9612 0.9612 1.1279 1.0951 1.0951 0.7617 0.7617 0.7370 0.7370 0.4017 0.4017 0.3885 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13797.80634692 -Hartree energ DENC = -20148.32402858 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13563160 PAW double counting = 18904.03598896 -18759.57017448 entropy T*S EENTRO = 0.04985882 eigenvalues EBANDS = -2139.86753230 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49220347 eV energy without entropy = -383.54206229 energy(sigma->0) = -383.50882308 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.3583830E-02 (-0.5869498E-04) number of electron 184.0000040 magnetization augmentation part 6.1480154 magnetization Broyden mixing: rms(total) = 0.12506E-01 rms(broyden)= 0.12496E-01 rms(prec ) = 0.14020E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3099 5.0950 2.6373 2.3487 1.2484 1.2484 1.2691 1.0302 1.0302 0.9020 0.9020 0.6927 0.6927 0.5719 0.4040 0.4040 0.4822 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13797.80634692 -Hartree energ DENC = -20150.02345372 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14396273 PAW double counting = 18904.78123329 -18760.31564568 entropy T*S EENTRO = 0.05013984 eigenvalues EBANDS = -2138.18007628 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49578730 eV energy without entropy = -383.54592715 energy(sigma->0) = -383.51250058 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.5919689E-02 (-0.5708081E-04) number of electron 184.0000040 magnetization augmentation part 6.1478634 magnetization Broyden mixing: rms(total) = 0.62213E-02 rms(broyden)= 0.62004E-02 rms(prec ) = 0.69864E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3737 6.0080 2.8747 2.3549 1.4965 1.2820 1.2820 1.0710 1.0710 0.9519 0.9519 0.7381 0.7381 0.6028 0.6028 0.4040 0.4040 0.5190 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13797.80634692 -Hartree energ DENC = -20152.19118946 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14785405 PAW double counting = 18907.34424441 -18762.87774198 entropy T*S EENTRO = 0.04968720 eigenvalues EBANDS = -2136.02261372 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50170699 eV energy without entropy = -383.55139419 energy(sigma->0) = -383.51826939 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.4766573E-02 (-0.2904097E-04) number of electron 184.0000040 magnetization augmentation part 6.1476398 magnetization Broyden mixing: rms(total) = 0.60442E-02 rms(broyden)= 0.60392E-02 rms(prec ) = 0.66952E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4164 6.5476 2.9609 2.4216 1.3970 1.3970 1.4534 1.2231 1.2231 1.0006 1.0006 0.6896 0.6896 0.8111 0.6863 0.6863 0.4040 0.4040 0.4993 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13797.80634692 -Hartree energ DENC = -20153.45292967 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14629257 PAW double counting = 18908.83283484 -18764.36553347 entropy T*S EENTRO = 0.04963670 eigenvalues EBANDS = -2134.76482704 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50647356 eV energy without entropy = -383.55611027 energy(sigma->0) = -383.52301913 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.3172358E-02 (-0.1425982E-04) number of electron 184.0000040 magnetization augmentation part 6.1477411 magnetization Broyden mixing: rms(total) = 0.27162E-02 rms(broyden)= 0.27081E-02 rms(prec ) = 0.30897E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4608 7.0927 3.3963 2.2132 2.2132 1.4338 1.4338 1.1374 1.1374 0.9597 0.9597 0.8769 0.8769 0.7022 0.7022 0.6534 0.6534 0.4040 0.4040 0.5047 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13797.80634692 -Hartree energ DENC = -20153.98144315 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14320997 PAW double counting = 18910.30662082 -18765.83837795 entropy T*S EENTRO = 0.04985014 eigenvalues EBANDS = -2134.23755826 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50964592 eV energy without entropy = -383.55949606 energy(sigma->0) = -383.52626263 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1990202E-02 (-0.1208172E-04) number of electron 184.0000040 magnetization augmentation part 6.1478427 magnetization Broyden mixing: rms(total) = 0.18288E-02 rms(broyden)= 0.18175E-02 rms(prec ) = 0.20658E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4778 7.4411 3.5223 2.3699 2.3699 1.4146 1.4146 1.0638 1.0638 1.1236 1.1236 0.8779 0.8779 0.8998 0.7012 0.7012 0.6401 0.6401 0.4040 0.4040 0.5015 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13797.80634692 -Hartree energ DENC = -20154.25878467 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13924262 PAW double counting = 18911.00747985 -18766.53884964 entropy T*S EENTRO = 0.04996616 eigenvalues EBANDS = -2133.95874297 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51163612 eV energy without entropy = -383.56160229 energy(sigma->0) = -383.52829151 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.9523829E-03 (-0.4646083E-05) number of electron 184.0000040 magnetization augmentation part 6.1477304 magnetization Broyden mixing: rms(total) = 0.16306E-02 rms(broyden)= 0.16262E-02 rms(prec ) = 0.18002E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4822 7.5501 3.7708 2.3087 2.3087 1.6681 1.3680 1.3680 1.0869 1.0869 1.0423 1.0423 0.8378 0.8378 0.7103 0.7103 0.7763 0.6719 0.6719 0.4040 0.4040 0.5013 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13797.80634692 -Hartree energ DENC = -20154.34466976 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13789180 PAW double counting = 18910.71974811 -18766.25110649 entropy T*S EENTRO = 0.05008401 eigenvalues EBANDS = -2133.87258869 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51258851 eV energy without entropy = -383.56267252 energy(sigma->0) = -383.52928318 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 264 total energy-change (2. order) :-0.6717735E-03 (-0.2071711E-05) number of electron 184.0000040 magnetization augmentation part 6.1476933 magnetization Broyden mixing: rms(total) = 0.13720E-02 rms(broyden)= 0.13718E-02 rms(prec ) = 0.15121E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5281 7.8626 4.0960 2.3732 2.3453 2.3453 1.3680 1.3680 1.0833 1.0833 0.9711 0.9711 0.9381 0.9381 0.9208 0.9208 0.7047 0.7047 0.6572 0.6572 0.4040 0.4040 0.5014 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13797.80634692 -Hartree energ DENC = -20154.40517384 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13673174 PAW double counting = 18910.82872811 -18766.36033417 entropy T*S EENTRO = 0.05006356 eigenvalues EBANDS = -2133.81132818 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51326028 eV energy without entropy = -383.56332383 energy(sigma->0) = -383.52994813 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 273 total energy-change (2. order) :-0.5058262E-03 (-0.3204272E-05) number of electron 184.0000040 magnetization augmentation part 6.1476760 magnetization Broyden mixing: rms(total) = 0.52146E-03 rms(broyden)= 0.51429E-03 rms(prec ) = 0.59769E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5700 7.9784 4.7215 2.5220 2.5220 2.1592 1.4795 1.4795 1.1699 1.1699 1.1203 1.1203 0.9512 0.9512 0.9502 0.9502 0.7059 0.7059 0.8321 0.6555 0.6555 0.4040 0.4040 0.5015 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13797.80634692 -Hartree energ DENC = -20154.46253392 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13581071 PAW double counting = 18910.85663303 -18766.38840549 entropy T*S EENTRO = 0.04995662 eigenvalues EBANDS = -2133.75327957 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51376611 eV energy without entropy = -383.56372272 energy(sigma->0) = -383.53041831 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 246 total energy-change (2. order) :-0.2470188E-03 (-0.9839431E-06) number of electron 184.0000040 magnetization augmentation part 6.1476997 magnetization Broyden mixing: rms(total) = 0.66071E-03 rms(broyden)= 0.65977E-03 rms(prec ) = 0.71512E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5856 8.3292 4.9688 2.6737 2.6737 1.8984 1.8984 1.3643 1.3643 1.0120 1.0120 1.0954 1.0954 0.9259 0.9259 0.7050 0.7050 0.9385 0.9385 0.9109 0.6552 0.6552 0.4040 0.4040 0.5015 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13797.80634692 -Hartree energ DENC = -20154.49229096 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13527357 PAW double counting = 18910.71200107 -18766.24374765 entropy T*S EENTRO = 0.04997416 eigenvalues EBANDS = -2133.72327582 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51401312 eV energy without entropy = -383.56398729 energy(sigma->0) = -383.53067118 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.8693104E-04 (-0.3259355E-06) number of electron 184.0000040 magnetization augmentation part 6.1477025 magnetization Broyden mixing: rms(total) = 0.29630E-03 rms(broyden)= 0.29562E-03 rms(prec ) = 0.32675E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5941 8.4090 5.4188 2.9142 2.6005 1.6114 1.6114 1.5603 1.5603 1.2247 1.2247 1.0203 1.0203 1.0472 1.0472 0.9039 0.9039 0.7054 0.7054 0.8702 0.8702 0.6565 0.6565 0.4040 0.4040 0.5015 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13797.80634692 -Hartree energ DENC = -20154.51497992 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13524483 PAW double counting = 18910.60189112 -18766.13364814 entropy T*S EENTRO = 0.04998321 eigenvalues EBANDS = -2133.70064367 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51410006 eV energy without entropy = -383.56408326 energy(sigma->0) = -383.53076112 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.5686078E-04 (-0.2930391E-06) number of electron 184.0000040 magnetization augmentation part 6.1476899 magnetization Broyden mixing: rms(total) = 0.35372E-03 rms(broyden)= 0.35245E-03 rms(prec ) = 0.39139E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6336 8.5573 5.7589 3.0162 2.6539 2.0525 2.0525 1.5089 1.5089 1.2196 1.2196 1.2852 0.9874 0.9874 0.9560 0.9560 0.7051 0.7051 1.0469 0.8957 0.8957 0.8839 0.4040 0.4040 0.6560 0.6560 0.5015 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13797.80634692 -Hartree energ DENC = -20154.51901616 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13527842 PAW double counting = 18910.58221291 -18766.11398811 entropy T*S EENTRO = 0.05000903 eigenvalues EBANDS = -2133.69670552 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51415692 eV energy without entropy = -383.56416595 energy(sigma->0) = -383.53082659 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.5619937E-04 (-0.2431984E-06) number of electron 184.0000040 magnetization augmentation part 6.1476768 magnetization Broyden mixing: rms(total) = 0.24838E-03 rms(broyden)= 0.24830E-03 rms(prec ) = 0.26865E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6434 8.6861 6.0500 3.0913 2.5563 2.4268 2.4268 1.5519 1.5519 1.1313 1.1313 1.1324 1.1324 0.7052 0.7052 0.9479 0.9479 0.9344 0.9344 0.9827 0.9827 0.8713 0.8713 0.4040 0.4040 0.6559 0.6559 0.5015 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13797.80634692 -Hartree energ DENC = -20154.53166193 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13535962 PAW double counting = 18910.56084453 -18766.09259543 entropy T*S EENTRO = 0.05000087 eigenvalues EBANDS = -2133.68421329 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51421312 eV energy without entropy = -383.56421398 energy(sigma->0) = -383.53088007 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1519689E-04 (-0.8506583E-07) number of electron 184.0000040 magnetization augmentation part 6.1476750 magnetization Broyden mixing: rms(total) = 0.16000E-03 rms(broyden)= 0.15962E-03 rms(prec ) = 0.16794E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6457 8.7039 6.1789 2.9900 2.6230 2.6230 2.5012 1.4802 1.4802 1.2506 1.2506 1.2984 1.1386 1.1386 0.9570 0.9570 0.9509 0.9509 0.7052 0.7052 0.9183 0.9183 0.8695 0.8695 0.4040 0.4040 0.6558 0.6558 0.5015 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13797.80634692 -Hartree energ DENC = -20154.53732993 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13536344 PAW double counting = 18910.59212698 -18766.12388652 entropy T*S EENTRO = 0.04998649 eigenvalues EBANDS = -2133.67854128 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51422831 eV energy without entropy = -383.56421480 energy(sigma->0) = -383.53089048 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.1045847E-04 (-0.7725909E-07) number of electron 184.0000040 magnetization augmentation part 6.1476905 magnetization Broyden mixing: rms(total) = 0.11574E-03 rms(broyden)= 0.11529E-03 rms(prec ) = 0.12558E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6366 8.7800 6.2720 3.1239 2.7749 2.7749 2.3022 1.5043 1.4129 1.4129 1.2230 1.2230 1.1899 1.1899 0.9689 0.9689 0.7052 0.7052 0.9369 0.9369 1.0414 0.8892 0.8892 0.4040 0.4040 0.8073 0.8073 0.6562 0.6562 0.5015 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13797.80634692 -Hartree energ DENC = -20154.53762044 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13531083 PAW double counting = 18910.58498232 -18766.11672418 entropy T*S EENTRO = 0.04997860 eigenvalues EBANDS = -2133.67821842 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51423877 eV energy without entropy = -383.56421737 energy(sigma->0) = -383.53089830 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 35) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.6426944E-05 (-0.2944373E-07) number of electron 184.0000040 magnetization augmentation part 6.1476905 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13797.80634692 -Hartree energ DENC = -20154.54065856 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13536163 PAW double counting = 18910.57820035 -18766.10994785 entropy T*S EENTRO = 0.04998059 eigenvalues EBANDS = -2133.67523387 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51424520 eV energy without entropy = -383.56422579 energy(sigma->0) = -383.53090539 -------------------------------------------------------------------------------------------------------- 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 -57.5940 2 -57.4302 3 -57.9731 4 -57.6475 5 -57.5679 6 -58.0261 7 -93.0767 8 -93.5284 9 -93.0605 10 -92.7924 11 -92.7833 12 -93.1780 13 -93.5748 14 -93.1415 15 -92.8348 16 -92.7998 17 -79.3757 18 -79.7184 19 -80.4396 20 -80.2483 21 -79.4972 22 -79.8064 23 -80.5011 24 -80.2962 25 -71.9824 26 -72.2379 27 -72.2561 28 -71.9503 29 -72.1606 30 -72.3422 31 -41.7108 32 -41.6180 33 -43.4228 34 -41.2282 35 -41.1845 36 -41.2876 37 -41.7692 38 -41.8041 39 -41.7407 40 -44.7667 41 -44.7017 42 -39.7725 43 -39.7443 44 -39.7026 45 -39.7683 46 -39.7327 47 -39.8160 48 -42.9245 49 -42.9515 50 -42.9369 51 -42.9560 52 -41.7651 53 -41.6758 54 -43.5307 55 -41.3702 56 -41.3084 57 -41.4470 58 -41.8165 59 -41.8478 60 -41.7955 61 -44.8214 62 -44.7383 63 -39.9192 64 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on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 12.76275 12.76275 12.76275 Ewald 5063.14201 3576.10183 5158.54964 592.26375 -452.17847 1364.15794 Hartree 7061.67855 5703.60167 7389.26497 493.42090 -379.17539 1321.74968 E(xc) -723.80360 -724.01369 -723.84015 0.27615 -0.30000 -0.11419 Local -14116.88372-11268.42548-14514.82404 -1077.79432 809.57781 -2687.78610 n-local -65.35948 -63.05694 -64.62928 0.07804 -0.25542 -1.25827 augment 10.98531 10.20161 10.07245 -0.35192 1.47103 -0.05653 Kinetic 2746.14836 2741.65013 2721.32647 -7.65507 20.77407 3.35745 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -11.3298327 -11.1781172 -11.3171848 0.2375236 -0.0863592 0.0499811 in kB -2.0169334 -1.9899251 -2.0146819 0.0422839 -0.0153736 0.0088976 external PRESSURE = -2.0071801 kB Pullay 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-.599E-03 -.103E-03 -.749E+02 0.568E+02 -.445E+02 0.805E+02 -.609E+02 0.459E+02 -.567E+01 0.412E+01 -.147E+01 -.509E-03 0.375E-03 -.101E-03 -.693E+02 0.113E+02 0.647E+02 0.744E+02 -.983E+01 -.694E+02 -.512E+01 -.152E+01 0.478E+01 0.227E-03 0.888E-04 -.154E-03 -.343E+02 0.829E+02 -.330E+02 0.362E+02 -.884E+02 0.373E+02 -.194E+01 0.542E+01 -.430E+01 0.896E-04 -.176E-03 0.215E-03 ----------------------------------------------------------------------------------------------- 0.401E+02 -.591E+02 -.319E+02 -.455E-12 0.256E-12 -.512E-12 -.401E+02 0.591E+02 0.319E+02 0.160E-02 0.146E-03 0.450E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.07647 10.58456 4.58345 0.004620 -0.006672 -0.002583 7.63338 7.97833 3.85328 -0.005613 -0.002618 0.000450 3.72738 9.15979 3.10390 -0.003681 -0.000783 0.000996 19.73047 12.73561 7.60529 0.004546 0.005472 -0.000495 16.83150 11.57793 7.62500 0.008365 -0.000579 0.001015 18.23162 15.47642 7.60227 -0.000874 0.007566 -0.006429 7.69257 9.84175 3.95631 0.017156 0.004646 -0.013391 4.67542 10.75262 3.36948 -0.013101 0.008014 0.004297 10.43829 10.82820 5.09766 -0.006793 -0.036039 0.012535 13.11441 9.53794 5.11168 -0.004005 0.005489 -0.006075 10.86924 8.48520 6.96493 -0.001361 0.017841 -0.009349 18.54628 11.45705 6.88883 0.003239 -0.005219 0.006605 19.66023 14.46776 6.93067 -0.020896 -0.004912 0.003423 19.45707 8.40487 6.83506 -0.004475 0.015205 0.004499 17.50730 6.37803 5.77743 0.010881 0.010289 -0.016989 17.35512 7.29144 8.70099 -0.007031 -0.001398 0.032085 8.06899 10.50152 2.48707 0.011299 -0.017177 0.013308 8.89533 10.24500 5.01814 0.001787 0.008358 -0.005331 5.40831 11.26698 1.95351 0.007153 -0.003486 0.012353 3.61587 11.97467 3.77894 0.044643 0.007485 -0.019434 18.47971 11.62056 5.24370 0.000970 0.019321 -0.004785 19.14231 9.96335 7.25441 -0.003750 -0.007084 -0.000997 19.54244 14.24848 5.27349 -0.005095 0.007569 -0.004178 21.08514 15.29947 7.16535 0.021328 0.019925 0.009832 11.48180 9.57134 5.72488 -0.009178 0.005438 0.000957 9.99285 9.23987 8.24578 -0.028451 -0.010005 -0.019895 13.77567 11.13159 5.20418 -0.021607 0.006371 0.090052 18.09511 7.36197 7.10525 0.008827 -0.000308 -0.020318 18.40898 7.66845 10.00738 0.009466 -0.028897 -0.005608 18.55684 5.12304 5.21684 0.011563 0.035538 -0.039034 5.72651 10.01273 5.46021 0.003153 0.005409 0.004000 6.31213 11.60169 4.94447 0.000307 -0.002083 -0.001469 7.30560 10.90904 2.02697 -0.010481 -0.002419 -0.001702 7.47843 7.51759 4.84025 -0.004958 0.000169 0.005356 8.58478 7.59731 3.45222 0.001198 -0.003427 -0.004683 6.82980 7.63835 3.18257 -0.003695 -0.008519 -0.003831 2.93204 9.28525 2.35290 0.003442 0.000662 0.003446 3.26045 8.80652 4.03696 -0.001105 0.001529 -0.002922 4.39808 8.36222 2.74990 -0.004983 -0.000798 0.000628 4.85368 11.73282 1.30857 -0.013874 0.011516 -0.015808 2.76386 11.72628 4.16615 -0.035355 -0.014374 0.016205 10.93046 11.22931 3.75135 0.009872 0.005621 -0.014863 10.40223 12.00386 6.01370 -0.005180 0.012614 0.009628 13.83180 8.48691 5.89769 0.007767 -0.007798 0.007258 13.17537 9.19157 3.65970 0.000999 0.001813 -0.000630 9.92556 7.50319 6.35910 -0.002618 -0.005730 -0.004013 12.05327 7.79991 7.55283 0.004038 -0.002979 0.005219 9.04385 9.56895 8.07971 0.017314 -0.012417 -0.000978 10.47089 9.85023 8.90432 0.009535 0.014292 0.014815 14.45911 11.43091 4.51404 0.040939 0.013359 -0.040784 13.95127 11.57706 6.10347 -0.008162 -0.028358 -0.047004 19.60869 12.76553 8.70160 0.001505 0.007278 0.004890 20.75310 12.36237 7.41688 -0.001781 -0.003118 -0.001725 18.84685 12.46833 4.91398 -0.004924 -0.022472 0.013800 16.83254 11.38133 8.70769 0.006643 -0.000569 0.000270 16.16932 10.83867 7.14896 0.001433 -0.007975 -0.001620 16.39695 12.57603 7.46057 -0.000065 0.006280 -0.003845 18.20876 16.48551 7.16200 -0.002198 -0.004787 0.002540 18.29466 15.58671 8.69678 0.005076 -0.000827 -0.013481 17.26871 14.99377 7.37661 0.001858 0.002055 -0.001572 19.77525 14.99930 4.70443 0.003212 -0.006846 0.003799 21.09743 15.99655 7.83855 -0.002859 -0.002467 -0.000121 19.80175 8.30332 5.38338 0.002569 0.002052 0.005538 20.63224 7.99520 7.65714 -0.003780 -0.000086 -0.000107 16.25406 5.73914 6.26933 -0.010617 0.000308 0.007785 17.26294 7.23397 4.58237 0.001799 0.001845 0.007913 16.23596 8.27627 8.79571 0.000819 -0.010384 -0.000897 16.84198 5.90115 8.87588 0.007192 0.002123 -0.002013 18.60657 8.64101 10.22740 0.001163 0.014871 0.002883 19.22161 7.08801 10.20378 -0.020117 0.014937 -0.003912 19.29404 5.34358 4.55005 -0.029159 -0.008480 0.021536 18.84167 4.36482 5.83178 0.004144 -0.021168 0.012957 ----------------------------------------------------------------------------------- total drift: -0.005458 -0.023530 -0.004225 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.5142451976 eV energy without entropy= -383.5642257889 energy(sigma->0) = -383.53090539 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.671 1.492 0.013 2.176 2 0.672 1.505 0.017 2.194 3 0.672 1.504 0.017 2.193 4 0.672 1.493 0.013 2.178 5 0.672 1.504 0.017 2.193 6 0.671 1.504 0.017 2.192 7 0.667 0.959 0.333 1.959 8 0.672 0.958 0.318 1.948 9 0.677 0.961 0.266 1.904 10 0.678 0.983 0.238 1.900 11 0.679 0.981 0.235 1.895 12 0.666 0.959 0.334 1.959 13 0.672 0.959 0.318 1.950 14 0.673 0.965 0.274 1.913 15 0.679 0.981 0.236 1.895 16 0.679 0.979 0.237 1.896 17 1.244 2.950 0.010 4.204 18 1.236 2.970 0.005 4.211 19 1.242 2.954 0.010 4.205 20 1.245 2.944 0.010 4.199 21 1.244 2.949 0.010 4.202 22 1.234 2.977 0.005 4.216 23 1.242 2.953 0.010 4.204 24 1.245 2.944 0.010 4.200 25 0.974 2.193 0.006 3.173 26 0.964 2.234 0.014 3.211 27 0.964 2.235 0.014 3.212 28 0.975 2.195 0.006 3.176 29 0.961 2.240 0.014 3.216 30 0.964 2.232 0.014 3.210 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 33 0.148 0.006 0.000 0.155 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 36 0.162 0.002 0.000 0.164 37 0.161 0.002 0.000 0.164 38 0.161 0.002 0.000 0.164 39 0.161 0.002 0.000 0.163 40 0.154 0.006 0.000 0.160 41 0.155 0.006 0.000 0.161 42 0.151 0.001 0.000 0.152 43 0.152 0.001 0.000 0.153 44 0.151 0.001 0.000 0.152 45 0.151 0.001 0.000 0.152 46 0.152 0.001 0.000 0.153 47 0.152 0.001 0.000 0.152 48 0.161 0.004 0.000 0.165 49 0.161 0.004 0.000 0.165 50 0.161 0.004 0.000 0.165 51 0.161 0.004 0.000 0.165 52 0.159 0.002 0.000 0.162 53 0.158 0.002 0.000 0.161 54 0.148 0.006 0.000 0.154 55 0.162 0.002 0.000 0.164 56 0.161 0.002 0.000 0.163 57 0.162 0.002 0.000 0.164 58 0.161 0.002 0.000 0.164 59 0.161 0.002 0.000 0.163 60 0.161 0.002 0.000 0.163 61 0.154 0.006 0.000 0.160 62 0.155 0.006 0.000 0.161 63 0.152 0.001 0.000 0.152 64 0.152 0.001 0.000 0.153 65 0.152 0.001 0.000 0.152 66 0.151 0.001 0.000 0.152 67 0.152 0.001 0.000 0.152 68 0.152 0.001 0.000 0.152 69 0.161 0.004 0.000 0.165 70 0.161 0.004 0.000 0.165 71 0.161 0.004 0.000 0.165 72 0.161 0.004 0.000 0.166 -------------------------------------------------- tot 33.10 55.77 3.03 91.89 total amount of memory used by VASP MPI-rank0 563000. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7968. 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): 719.261 User time (sec): 645.739 System time (sec): 73.521 Elapsed time (sec): 721.861 Maximum memory used (kb): 1304516. Average memory used (kb): N/A Minor page faults: 388414 Major page faults: 0 Voluntary context switches: 13041