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 02:24:02 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 0.221 0.526 0.336- 31 1.10 32 1.11 8 1.86 7 1.89 2 0.273 0.396 0.287- 34 1.10 35 1.10 36 1.10 7 1.87 3 0.143 0.455 0.237- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.641 0.641 0.477- 53 1.10 52 1.10 12 1.85 13 1.85 5 0.547 0.585 0.486- 56 1.09 57 1.09 55 1.10 12 1.87 6 0.589 0.777 0.477- 60 1.10 59 1.10 58 1.10 13 1.87 7 0.275 0.489 0.294- 18 1.65 17 1.65 2 1.87 1 1.89 8 0.175 0.534 0.255- 20 1.67 19 1.68 1 1.86 3 1.87 9 0.366 0.538 0.370- 42 1.48 43 1.49 18 1.65 25 1.75 10 0.454 0.473 0.367- 44 1.50 45 1.50 27 1.72 25 1.75 11 0.381 0.420 0.495- 46 1.48 47 1.49 26 1.73 25 1.74 12 0.602 0.577 0.430- 22 1.65 21 1.65 4 1.85 5 1.87 13 0.637 0.727 0.432- 24 1.67 23 1.67 4 1.85 6 1.87 14 0.630 0.423 0.425- 64 1.49 63 1.49 22 1.64 28 1.74 15 0.565 0.322 0.355- 66 1.48 65 1.49 30 1.73 28 1.75 16 0.560 0.368 0.550- 68 1.49 67 1.50 29 1.71 28 1.77 17 0.288 0.522 0.196- 33 0.98 7 1.65 18 0.315 0.509 0.365- 7 1.65 9 1.65 19 0.199 0.560 0.161- 40 0.97 8 1.68 20 0.139 0.595 0.282- 41 0.97 8 1.67 21 0.597 0.585 0.321- 54 0.98 12 1.65 22 0.620 0.501 0.453- 14 1.64 12 1.65 23 0.632 0.716 0.321- 61 0.97 13 1.67 24 0.684 0.768 0.448- 62 0.97 13 1.67 25 0.400 0.474 0.412- 11 1.74 9 1.75 10 1.75 26 0.352 0.459 0.580- 49 1.02 48 1.02 11 1.73 27 0.470 0.555 0.365- 50 1.02 51 1.02 10 1.72 28 0.584 0.371 0.443- 14 1.74 15 1.75 16 1.77 29 0.595 0.387 0.637- 70 1.01 69 1.01 16 1.71 30 0.600 0.259 0.317- 71 1.02 72 1.02 15 1.73 31 0.210 0.497 0.394- 1 1.10 32 0.229 0.577 0.360- 1 1.11 33 0.262 0.542 0.165- 17 0.98 34 0.268 0.373 0.353- 2 1.10 35 0.305 0.377 0.260- 2 1.10 36 0.246 0.379 0.242- 2 1.10 37 0.116 0.461 0.187- 3 1.10 38 0.127 0.437 0.299- 3 1.10 39 0.165 0.415 0.213- 3 1.10 40 0.180 0.583 0.117- 19 0.97 41 0.111 0.583 0.308- 20 0.97 42 0.383 0.558 0.280- 9 1.48 43 0.365 0.597 0.431- 9 1.49 44 0.480 0.423 0.422- 10 1.50 45 0.458 0.454 0.271- 10 1.50 46 0.349 0.372 0.454- 11 1.48 47 0.420 0.387 0.534- 11 1.49 48 0.320 0.475 0.569- 26 1.02 49 0.368 0.489 0.624- 26 1.02 50 0.498 0.567 0.330- 27 1.02 51 0.474 0.577 0.426- 27 1.02 52 0.635 0.641 0.549- 4 1.10 53 0.674 0.622 0.464- 4 1.10 54 0.609 0.626 0.298- 21 0.98 55 0.545 0.574 0.558- 5 1.10 56 0.530 0.542 0.455- 5 1.09 57 0.530 0.631 0.469- 5 1.09 58 0.588 0.828 0.447- 6 1.10 59 0.591 0.783 0.550- 6 1.10 60 0.557 0.753 0.462- 6 1.10 61 0.640 0.753 0.284- 23 0.97 62 0.685 0.803 0.492- 24 0.97 63 0.641 0.419 0.329- 14 1.49 64 0.669 0.403 0.480- 14 1.49 65 0.523 0.290 0.388- 15 1.49 66 0.557 0.365 0.276- 15 1.48 67 0.523 0.418 0.557- 16 1.50 68 0.543 0.299 0.562- 16 1.49 69 0.602 0.435 0.652- 29 1.01 70 0.622 0.358 0.650- 29 1.01 71 0.625 0.271 0.273- 30 1.02 72 0.610 0.221 0.359- 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) 0.221162620 0.525757410 0.335823740 0.273115050 0.395572230 0.287024690 0.142907140 0.454543060 0.237093460 0.640625000 0.640970240 0.476864450 0.546898580 0.584544550 0.486447680 0.589144940 0.777093830 0.476665080 0.275092630 0.488815590 0.294101420 0.174505980 0.534223120 0.254860770 0.366369580 0.538286810 0.369719770 0.454023700 0.472647540 0.367478460 0.380647840 0.420383720 0.494948070 0.602372840 0.577317710 0.430275660 0.636834370 0.726959290 0.431748480 0.630006540 0.423311690 0.425300370 0.564938690 0.322296470 0.354947630 0.559975110 0.367962540 0.550409290 0.287630500 0.521757110 0.196140410 0.314893560 0.509222450 0.364966700 0.198978590 0.560267460 0.160586430 0.139094210 0.595282540 0.281848590 0.596529560 0.584954670 0.321294060 0.619657170 0.501107310 0.452992790 0.632491050 0.715834220 0.321473370 0.684375050 0.768261780 0.447527320 0.400004640 0.474322300 0.412258210 0.351662900 0.458605380 0.580346770 0.470109430 0.555094510 0.364863720 0.584472410 0.371285350 0.443192390 0.595331190 0.386848580 0.636615570 0.599866280 0.259306110 0.317292100 0.209532390 0.497151660 0.394313430 0.229016000 0.576617720 0.359983010 0.262155050 0.541981240 0.165431270 0.267944590 0.372567350 0.352847320 0.304829940 0.376512320 0.260261740 0.246332060 0.378513690 0.242311470 0.116393330 0.460762800 0.187044730 0.127364390 0.436828230 0.299294900 0.165294110 0.414716780 0.213495690 0.180421160 0.583202270 0.117355120 0.110715310 0.582942600 0.307896960 0.382779330 0.557888430 0.280164400 0.365465410 0.596755900 0.431168680 0.479643630 0.422776090 0.422167360 0.457565930 0.453691630 0.270673040 0.349434270 0.371666690 0.454365090 0.420387640 0.386700480 0.533608380 0.320017940 0.475226000 0.568897800 0.367779400 0.489212580 0.624159710 0.497935080 0.566762080 0.329514650 0.473507890 0.576661240 0.426039430 0.634967840 0.641457270 0.549441710 0.674274430 0.621846670 0.464499390 0.609207830 0.626403240 0.297802990 0.545149430 0.574237900 0.558433200 0.530492540 0.542071880 0.454857570 0.529792150 0.631038630 0.469280480 0.588368040 0.827562540 0.447269380 0.591164620 0.782697320 0.549602680 0.557045810 0.753065210 0.461516890 0.640390450 0.753279640 0.283510380 0.684666810 0.803221840 0.492277360 0.641386270 0.418594910 0.328644630 0.669106670 0.403314380 0.480202150 0.523282400 0.290236340 0.387859220 0.556830130 0.364974400 0.275708160 0.522809710 0.417557470 0.557159050 0.542637880 0.298612230 0.561694490 0.601582190 0.435181320 0.651838030 0.622051660 0.357863980 0.650070220 0.624683650 0.270621010 0.273170760 0.609555400 0.221491410 0.358867740 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) 0.22116262 0.52575741 0.33582374 0.27311505 0.39557223 0.28702469 0.14290714 0.45454306 0.23709346 0.64062500 0.64097024 0.47686445 0.54689858 0.58454455 0.48644768 0.58914494 0.77709383 0.47666508 0.27509263 0.48881559 0.29410142 0.17450598 0.53422312 0.25486077 0.36636958 0.53828681 0.36971977 0.45402370 0.47264754 0.36747846 0.38064784 0.42038372 0.49494807 0.60237284 0.57731771 0.43027566 0.63683437 0.72695929 0.43174848 0.63000654 0.42331169 0.42530037 0.56493869 0.32229647 0.35494763 0.55997511 0.36796254 0.55040929 0.28763050 0.52175711 0.19614041 0.31489356 0.50922245 0.36496670 0.19897859 0.56026746 0.16058643 0.13909421 0.59528254 0.28184859 0.59652956 0.58495467 0.32129406 0.61965717 0.50110731 0.45299279 0.63249105 0.71583422 0.32147337 0.68437505 0.76826178 0.44752732 0.40000464 0.47432230 0.41225821 0.35166290 0.45860538 0.58034677 0.47010943 0.55509451 0.36486372 0.58447241 0.37128535 0.44319239 0.59533119 0.38684858 0.63661557 0.59986628 0.25930611 0.31729210 0.20953239 0.49715166 0.39431343 0.22901600 0.57661772 0.35998301 0.26215505 0.54198124 0.16543127 0.26794459 0.37256735 0.35284732 0.30482994 0.37651232 0.26026174 0.24633206 0.37851369 0.24231147 0.11639333 0.46076280 0.18704473 0.12736439 0.43682823 0.29929490 0.16529411 0.41471678 0.21349569 0.18042116 0.58320227 0.11735512 0.11071531 0.58294260 0.30789696 0.38277933 0.55788843 0.28016440 0.36546541 0.59675590 0.43116868 0.47964363 0.42277609 0.42216736 0.45756593 0.45369163 0.27067304 0.34943427 0.37166669 0.45436509 0.42038764 0.38670048 0.53360838 0.32001794 0.47522600 0.56889780 0.36777940 0.48921258 0.62415971 0.49793508 0.56676208 0.32951465 0.47350789 0.57666124 0.42603943 0.63496784 0.64145727 0.54944171 0.67427443 0.62184667 0.46449939 0.60920783 0.62640324 0.29780299 0.54514943 0.57423790 0.55843320 0.53049254 0.54207188 0.45485757 0.52979215 0.63103863 0.46928048 0.58836804 0.82756254 0.44726938 0.59116462 0.78269732 0.54960268 0.55704581 0.75306521 0.46151689 0.64039045 0.75327964 0.28351038 0.68466681 0.80322184 0.49227736 0.64138627 0.41859491 0.32864463 0.66910667 0.40331438 0.48020215 0.52328240 0.29023634 0.38785922 0.55683013 0.36497440 0.27570816 0.52280971 0.41755747 0.55715905 0.54263788 0.29861223 0.56169449 0.60158219 0.43518132 0.65183803 0.62205166 0.35786398 0.65007022 0.62468365 0.27062101 0.27317076 0.60955540 0.22149141 0.35886774 position of ions in cartesian coordinates (Angst): 6.63487860 10.51514820 5.03735610 8.19345150 7.91144460 4.30537035 4.28721420 9.09086120 3.55640190 19.21875000 12.81940480 7.15296675 16.40695740 11.69089100 7.29671520 17.67434820 15.54187660 7.14997620 8.25277890 9.77631180 4.41152130 5.23517940 10.68446240 3.82291155 10.99108740 10.76573620 5.54579655 13.62071100 9.45295080 5.51217690 11.41943520 8.40767440 7.42422105 18.07118520 11.54635420 6.45413490 19.10503110 14.53918580 6.47622720 18.90019620 8.46623380 6.37950555 16.94816070 6.44592940 5.32421445 16.79925330 7.35925080 8.25613935 8.62891500 10.43514220 2.94210615 9.44680680 10.18444900 5.47450050 5.96935770 11.20534920 2.40879645 4.17282630 11.90565080 4.22772885 17.89588680 11.69909340 4.81941090 18.58971510 10.02214620 6.79489185 18.97473150 14.31668440 4.82210055 20.53125150 15.36523560 6.71290980 12.00013920 9.48644600 6.18387315 10.54988700 9.17210760 8.70520155 14.10328290 11.10189020 5.47295580 17.53417230 7.42570700 6.64788585 17.85993570 7.73697160 9.54923355 17.99598840 5.18612220 4.75938150 6.28597170 9.94303320 5.91470145 6.87048000 11.53235440 5.39974515 7.86465150 10.83962480 2.48146905 8.03833770 7.45134700 5.29270980 9.14489820 7.53024640 3.90392610 7.38996180 7.57027380 3.63467205 3.49179990 9.21525600 2.80567095 3.82093170 8.73656460 4.48942350 4.95882330 8.29433560 3.20243535 5.41263480 11.66404540 1.76032680 3.32145930 11.65885200 4.61845440 11.48337990 11.15776860 4.20246600 10.96396230 11.93511800 6.46753020 14.38930890 8.45552180 6.33251040 13.72697790 9.07383260 4.06009560 10.48302810 7.43333380 6.81547635 12.61162920 7.73400960 8.00412570 9.60053820 9.50452000 8.53346700 11.03338200 9.78425160 9.36239565 14.93805240 11.33524160 4.94271975 14.20523670 11.53322480 6.39059145 19.04903520 12.82914540 8.24162565 20.22823290 12.43693340 6.96749085 18.27623490 12.52806480 4.46704485 16.35448290 11.48475800 8.37649800 15.91477620 10.84143760 6.82286355 15.89376450 12.62077260 7.03920720 17.65104120 16.55125080 6.70904070 17.73493860 15.65394640 8.24404020 16.71137430 15.06130420 6.92275335 19.21171350 15.06559280 4.25265570 20.54000430 16.06443680 7.38416040 19.24158810 8.37189820 4.92966945 20.07320010 8.06628760 7.20303225 15.69847200 5.80472680 5.81788830 16.70490390 7.29948800 4.13562240 15.68429130 8.35114940 8.35738575 16.27913640 5.97224460 8.42541735 18.04746570 8.70362640 9.77757045 18.66154980 7.15727960 9.75105330 18.74050950 5.41242020 4.09756140 18.28666200 4.42982820 5.38301610 -------------------------------------------------------------------------------------------------------- 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 563034. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 8002. 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 2403 Maximum index for augmentation-charges 1431 (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) : 0.1452687E+04 (-0.4425620E+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 = 15333.15547403 -Hartree energ DENC = -20846.11408514 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.59549863 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.02911011 eigenvalues EBANDS = -1104.77083481 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1452.68689479 eV energy without entropy = 1452.71600490 energy(sigma->0) = 1452.69659816 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 426 total energy-change (2. order) :-0.1222936E+04 (-0.1147605E+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 = 15333.15547403 -Hartree energ DENC = -20846.11408514 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.59549863 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.05377319 eigenvalues EBANDS = -2327.79002315 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 229.75058974 eV energy without entropy = 229.69681656 energy(sigma->0) = 229.73266535 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5902911E+03 (-0.5867141E+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 = 15333.15547403 -Hartree energ DENC = -20846.11408514 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.59549863 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02726124 eigenvalues EBANDS = -2918.05459936 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -360.54049842 eV energy without entropy = -360.56775966 energy(sigma->0) = -360.54958550 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.7227217E+02 (-0.7199044E+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 = 15333.15547403 -Hartree energ DENC = -20846.11408514 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.59549863 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03638066 eigenvalues EBANDS = -2990.33588445 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -432.81266408 eV energy without entropy = -432.84904474 energy(sigma->0) = -432.82479097 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1643766E+01 (-0.1641002E+01) number of electron 184.0000076 magnetization augmentation part 8.2818118 magnetization Broyden mixing: rms(total) = 0.42696E+01 rms(broyden)= 0.42671E+01 rms(prec ) = 0.44291E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15333.15547403 -Hartree energ DENC = -20846.11408514 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.59549863 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03683572 eigenvalues EBANDS = -2991.98010558 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.45643016 eV energy without entropy = -434.49326588 energy(sigma->0) = -434.46870874 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4584864E+02 (-0.1476757E+02) number of electron 184.0000063 magnetization augmentation part 6.3902837 magnetization Broyden mixing: rms(total) = 0.20856E+01 rms(broyden)= 0.20848E+01 rms(prec ) = 0.21237E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1540 1.1540 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15333.15547403 -Hartree energ DENC = -21274.11576768 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.81514767 PAW double counting = 10148.68884696 -10003.20455772 entropy T*S EENTRO = 0.02937024 eigenvalues EBANDS = -2538.21800877 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.60778968 eV energy without entropy = -388.63715991 energy(sigma->0) = -388.61757976 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3463296E+01 (-0.1298308E+01) number of electron 184.0000062 magnetization augmentation part 6.0994406 magnetization Broyden mixing: rms(total) = 0.10401E+01 rms(broyden)= 0.10399E+01 rms(prec ) = 0.10650E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2913 1.2913 1.2913 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15333.15547403 -Hartree energ DENC = -21417.42091214 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.99704098 PAW double counting = 15098.00455289 -14953.25470745 entropy T*S EENTRO = 0.01540119 eigenvalues EBANDS = -2398.88304899 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.14449389 eV energy without entropy = -385.15989508 energy(sigma->0) = -385.14962762 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.1458947E+01 (-0.1826871E+00) number of electron 184.0000062 magnetization augmentation part 6.1931540 magnetization Broyden mixing: rms(total) = 0.42214E+00 rms(broyden)= 0.42210E+00 rms(prec ) = 0.44109E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4887 2.3029 1.0815 1.0815 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15333.15547403 -Hartree energ DENC = -21491.75749824 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.96464373 PAW double counting = 17349.21247422 -17204.67763272 entropy T*S EENTRO = 0.03533264 eigenvalues EBANDS = -2326.86004659 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.68554734 eV energy without entropy = -383.72087997 energy(sigma->0) = -383.69732488 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5528836E+00 (-0.7676292E-01) number of electron 184.0000061 magnetization augmentation part 6.1663012 magnetization Broyden mixing: rms(total) = 0.99195E-01 rms(broyden)= 0.99068E-01 rms(prec ) = 0.11994E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3443 2.3149 1.0082 1.0082 1.0458 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15333.15547403 -Hartree energ DENC = -21577.88907959 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.17941015 PAW double counting = 19056.03629656 -18911.81248361 entropy T*S EENTRO = 0.03374330 eigenvalues EBANDS = -2244.07773012 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.13266369 eV energy without entropy = -383.16640699 energy(sigma->0) = -383.14391146 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.5892392E-01 (-0.1561191E-01) number of electron 184.0000061 magnetization augmentation part 6.1571170 magnetization Broyden mixing: rms(total) = 0.82350E-01 rms(broyden)= 0.82279E-01 rms(prec ) = 0.98621E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2394 2.2818 1.2590 0.9778 0.9778 0.7005 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15333.15547403 -Hartree energ DENC = -21596.42263125 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.63531929 PAW double counting = 19102.52300672 -18958.26636204 entropy T*S EENTRO = 0.04172020 eigenvalues EBANDS = -2225.98197233 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.07373977 eV energy without entropy = -383.11545997 energy(sigma->0) = -383.08764650 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 372 total energy-change (2. order) : 0.2028632E-01 (-0.8140438E-02) number of electron 184.0000061 magnetization augmentation part 6.1522480 magnetization Broyden mixing: rms(total) = 0.65718E-01 rms(broyden)= 0.65633E-01 rms(prec ) = 0.82195E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2168 2.1567 1.7554 1.0725 1.0725 0.6220 0.6220 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15333.15547403 -Hartree energ DENC = -21607.53558660 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.81380427 PAW double counting = 19098.51419843 -18954.21434033 entropy T*S EENTRO = 0.03842034 eigenvalues EBANDS = -2215.06712918 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.05345344 eV energy without entropy = -383.09187378 energy(sigma->0) = -383.06626022 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.2245595E-01 (-0.4733211E-02) number of electron 184.0000061 magnetization augmentation part 6.1542017 magnetization Broyden mixing: rms(total) = 0.51409E-01 rms(broyden)= 0.51272E-01 rms(prec ) = 0.66285E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2902 2.3817 2.3817 1.1466 1.1466 0.9744 0.5003 0.5003 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15333.15547403 -Hartree energ DENC = -21622.45491019 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.04718459 PAW double counting = 19087.44735935 -18943.09909047 entropy T*S EENTRO = 0.04227458 eigenvalues EBANDS = -2200.41099498 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.03099750 eV energy without entropy = -383.07327208 energy(sigma->0) = -383.04508902 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1122508E-01 (-0.1509896E-01) number of electron 184.0000061 magnetization augmentation part 6.1514343 magnetization Broyden mixing: rms(total) = 0.78012E-01 rms(broyden)= 0.77789E-01 rms(prec ) = 0.89797E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2535 2.6072 2.6072 1.0956 1.0956 0.9347 0.6527 0.6527 0.3822 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15333.15547403 -Hartree energ DENC = -21643.54568932 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.39746735 PAW double counting = 19093.48118168 -18949.08310891 entropy T*S EENTRO = 0.04093950 eigenvalues EBANDS = -2179.70774234 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.01977242 eV energy without entropy = -383.06071192 energy(sigma->0) = -383.03341892 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.1091364E-01 (-0.5434248E-02) number of electron 184.0000061 magnetization augmentation part 6.1509880 magnetization Broyden mixing: rms(total) = 0.38639E-01 rms(broyden)= 0.38536E-01 rms(prec ) = 0.45836E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1780 2.6580 2.6580 1.0981 1.0981 0.9948 0.5153 0.5153 0.5322 0.5322 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15333.15547403 -Hartree energ DENC = -21654.89722616 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.56884236 PAW double counting = 19088.52689376 -18944.11637515 entropy T*S EENTRO = 0.03999968 eigenvalues EBANDS = -2168.52817292 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.00885878 eV energy without entropy = -383.04885846 energy(sigma->0) = -383.02219201 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.2800094E-02 (-0.8355201E-03) number of electron 184.0000061 magnetization augmentation part 6.1487228 magnetization Broyden mixing: rms(total) = 0.14877E-01 rms(broyden)= 0.14756E-01 rms(prec ) = 0.22910E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2266 3.2119 2.5271 1.1497 1.1497 1.1107 0.8453 0.6385 0.6385 0.5518 0.4430 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15333.15547403 -Hartree energ DENC = -21660.39482156 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.61825178 PAW double counting = 19071.03287152 -18926.61715835 entropy T*S EENTRO = 0.03970294 eigenvalues EBANDS = -2163.08768484 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.01165888 eV energy without entropy = -383.05136182 energy(sigma->0) = -383.02489319 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.8696064E-02 (-0.6297765E-03) number of electron 184.0000061 magnetization augmentation part 6.1479340 magnetization Broyden mixing: rms(total) = 0.23330E-01 rms(broyden)= 0.23275E-01 rms(prec ) = 0.27461E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3448 4.0116 2.5466 2.0582 1.0434 1.0434 1.0487 0.8152 0.5896 0.5896 0.6223 0.4246 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15333.15547403 -Hartree energ DENC = -21671.38821949 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.71566135 PAW double counting = 19047.07818689 -18902.65076557 entropy T*S EENTRO = 0.04001490 eigenvalues EBANDS = -2152.21241265 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.02035494 eV energy without entropy = -383.06036984 energy(sigma->0) = -383.03369324 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1120603E-01 (-0.4789199E-03) number of electron 184.0000061 magnetization augmentation part 6.1470423 magnetization Broyden mixing: rms(total) = 0.20542E-01 rms(broyden)= 0.20537E-01 rms(prec ) = 0.22882E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4097 4.8286 2.5486 2.2571 1.2256 1.0525 1.0525 0.6433 0.6433 0.8038 0.8038 0.6317 0.4251 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15333.15547403 -Hartree energ DENC = -21681.62756833 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.78405716 PAW double counting = 19030.70629359 -18886.27670413 entropy T*S EENTRO = 0.03928354 eigenvalues EBANDS = -2142.05410244 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.03156097 eV energy without entropy = -383.07084452 energy(sigma->0) = -383.04465549 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.8072505E-02 (-0.2943197E-03) number of electron 184.0000061 magnetization augmentation part 6.1477900 magnetization Broyden mixing: rms(total) = 0.94760E-02 rms(broyden)= 0.94508E-02 rms(prec ) = 0.10803E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3985 5.1346 2.4892 2.4892 1.1217 1.0907 1.0907 0.9542 0.9542 0.6121 0.6121 0.6041 0.6041 0.4232 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15333.15547403 -Hartree energ DENC = -21685.92519790 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.80314424 PAW double counting = 19030.22668825 -18885.79604835 entropy T*S EENTRO = 0.03926862 eigenvalues EBANDS = -2137.78466798 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.03963348 eV energy without entropy = -383.07890210 energy(sigma->0) = -383.05272302 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.5749216E-02 (-0.9489917E-04) number of electron 184.0000061 magnetization augmentation part 6.1476255 magnetization Broyden mixing: rms(total) = 0.92364E-02 rms(broyden)= 0.92154E-02 rms(prec ) = 0.10388E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4056 5.4441 2.5453 2.5453 1.1484 1.0225 1.0225 1.0333 1.0333 0.8101 0.8101 0.6282 0.6282 0.5813 0.4260 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15333.15547403 -Hartree energ DENC = -21687.50213744 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.80752901 PAW double counting = 19036.72581861 -18892.29664864 entropy T*S EENTRO = 0.03962690 eigenvalues EBANDS = -2136.21675076 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.04538269 eV energy without entropy = -383.08500959 energy(sigma->0) = -383.05859166 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.4329666E-02 (-0.3586326E-04) number of electron 184.0000061 magnetization augmentation part 6.1481124 magnetization Broyden mixing: rms(total) = 0.56955E-02 rms(broyden)= 0.56920E-02 rms(prec ) = 0.65933E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4392 5.8758 2.5827 2.5827 1.3870 1.3870 0.9346 0.9346 1.0351 0.9587 0.9587 0.6167 0.6167 0.6467 0.6467 0.4252 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15333.15547403 -Hartree energ DENC = -21688.47262341 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.80201058 PAW double counting = 19040.84056713 -18896.40983913 entropy T*S EENTRO = 0.03944723 eigenvalues EBANDS = -2135.24645440 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.04971236 eV energy without entropy = -383.08915959 energy(sigma->0) = -383.06286144 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.6502930E-02 (-0.4590265E-04) number of electron 184.0000061 magnetization augmentation part 6.1480147 magnetization Broyden mixing: rms(total) = 0.43302E-02 rms(broyden)= 0.43248E-02 rms(prec ) = 0.49295E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5265 6.8015 3.0725 2.2212 2.0565 1.2659 1.2659 0.9604 0.9604 1.0139 1.0139 0.6217 0.6217 0.7485 0.7485 0.6267 0.4254 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15333.15547403 -Hartree energ DENC = -21689.49051349 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.79466298 PAW double counting = 19047.92033330 -18903.48843359 entropy T*S EENTRO = 0.03929260 eigenvalues EBANDS = -2134.22873671 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.05621529 eV energy without entropy = -383.09550789 energy(sigma->0) = -383.06931282 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.3621442E-02 (-0.1774069E-04) number of electron 184.0000061 magnetization augmentation part 6.1478365 magnetization Broyden mixing: rms(total) = 0.24222E-02 rms(broyden)= 0.24155E-02 rms(prec ) = 0.27590E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5558 7.0056 3.2877 2.2988 2.2988 1.4063 1.4063 0.9683 0.9683 1.0704 1.0704 0.6216 0.6216 0.8729 0.7564 0.7564 0.6143 0.4254 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15333.15547403 -Hartree energ DENC = -21690.07396989 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.78610108 PAW double counting = 19048.33166542 -18903.89880158 entropy T*S EENTRO = 0.03917922 eigenvalues EBANDS = -2133.64119062 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.05983673 eV energy without entropy = -383.09901596 energy(sigma->0) = -383.07289647 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.2458260E-02 (-0.1424569E-04) number of electron 184.0000061 magnetization augmentation part 6.1476834 magnetization Broyden mixing: rms(total) = 0.17766E-02 rms(broyden)= 0.17760E-02 rms(prec ) = 0.20323E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6073 7.4696 4.1215 2.4315 2.4315 1.2875 1.2875 1.2357 1.0825 1.0825 0.9715 0.9715 0.6213 0.6213 0.7678 0.7678 0.7348 0.6198 0.4254 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15333.15547403 -Hartree energ DENC = -21690.27143550 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.78222840 PAW double counting = 19048.36158793 -18903.92897856 entropy T*S EENTRO = 0.03918181 eigenvalues EBANDS = -2133.44205870 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.06229499 eV energy without entropy = -383.10147680 energy(sigma->0) = -383.07535560 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1132537E-02 (-0.4950628E-05) number of electron 184.0000061 magnetization augmentation part 6.1476499 magnetization Broyden mixing: rms(total) = 0.10781E-02 rms(broyden)= 0.10764E-02 rms(prec ) = 0.12344E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6127 7.6585 4.2482 2.4160 2.4160 1.5981 1.5981 0.9658 0.9658 1.1740 1.0895 1.0895 0.6218 0.6218 0.7855 0.7855 0.7811 0.7811 0.6190 0.4254 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15333.15547403 -Hartree energ DENC = -21690.43586661 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.78012305 PAW double counting = 19049.33389803 -18904.90150427 entropy T*S EENTRO = 0.03922359 eigenvalues EBANDS = -2133.27648095 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.06342753 eV energy without entropy = -383.10265112 energy(sigma->0) = -383.07650206 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.4810774E-03 (-0.9640882E-06) number of electron 184.0000061 magnetization augmentation part 6.1476655 magnetization Broyden mixing: rms(total) = 0.81090E-03 rms(broyden)= 0.81079E-03 rms(prec ) = 0.94155E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6732 8.1004 4.6867 2.6385 2.6385 1.7419 1.6761 1.1413 1.1413 1.0065 1.0065 0.6216 0.6216 1.0116 1.0116 1.0237 0.4254 0.7933 0.7933 0.7635 0.6200 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15333.15547403 -Hartree energ DENC = -21690.50092391 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.78003168 PAW double counting = 19048.24586434 -18903.81355763 entropy T*S EENTRO = 0.03921153 eigenvalues EBANDS = -2133.21171425 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.06390861 eV energy without entropy = -383.10312014 energy(sigma->0) = -383.07697912 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.5859329E-03 (-0.3355758E-05) number of electron 184.0000061 magnetization augmentation part 6.1476810 magnetization Broyden mixing: rms(total) = 0.62149E-03 rms(broyden)= 0.61793E-03 rms(prec ) = 0.68667E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6636 8.0601 5.0004 2.6270 2.6270 1.6434 1.4933 1.4933 1.3381 0.9902 0.9902 1.1419 1.1419 0.6216 0.6216 0.4254 0.8591 0.8591 0.8067 0.8067 0.6197 0.7677 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15333.15547403 -Hartree energ DENC = -21690.55814816 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.77951005 PAW double counting = 19046.50860478 -18902.07625972 entropy T*S EENTRO = 0.03921616 eigenvalues EBANDS = -2133.15459728 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.06449454 eV energy without entropy = -383.10371070 energy(sigma->0) = -383.07756659 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1203893E-03 (-0.5395111E-06) number of electron 184.0000061 magnetization augmentation part 6.1476305 magnetization Broyden mixing: rms(total) = 0.60627E-03 rms(broyden)= 0.60595E-03 rms(prec ) = 0.66014E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7181 8.4058 5.2938 2.8730 2.5624 2.2567 2.2567 1.2696 1.2696 1.0192 1.0192 1.1281 1.1281 0.6216 0.6216 0.9001 0.9001 0.4254 0.9275 0.7870 0.7870 0.6205 0.7249 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15333.15547403 -Hartree energ DENC = -21690.57314661 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.77998167 PAW double counting = 19047.03370189 -18902.60144261 entropy T*S EENTRO = 0.03920036 eigenvalues EBANDS = -2133.14008926 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.06461493 eV energy without entropy = -383.10381529 energy(sigma->0) = -383.07768171 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.1337912E-03 (-0.4511239E-06) number of electron 184.0000061 magnetization augmentation part 6.1476252 magnetization Broyden mixing: rms(total) = 0.23896E-03 rms(broyden)= 0.23814E-03 rms(prec ) = 0.26386E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6950 8.5692 5.6298 3.2013 2.4137 1.8370 1.8370 1.4703 1.4703 1.0449 1.0449 0.9729 0.9729 0.6216 0.6216 1.0069 1.0069 0.9580 0.9580 0.4254 0.7805 0.7805 0.6203 0.7405 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15333.15547403 -Hartree energ DENC = -21690.60784250 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.78016384 PAW double counting = 19047.31040647 -18902.87813737 entropy T*S EENTRO = 0.03920710 eigenvalues EBANDS = -2133.10572588 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.06474872 eV energy without entropy = -383.10395582 energy(sigma->0) = -383.07781775 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.2252434E-04 (-0.1478794E-06) number of electron 184.0000061 magnetization augmentation part 6.1476361 magnetization Broyden mixing: rms(total) = 0.14574E-03 rms(broyden)= 0.14557E-03 rms(prec ) = 0.17086E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6700 8.5401 5.6632 3.1415 2.4020 1.9436 1.9436 1.5625 1.1258 1.1258 1.2591 1.0073 1.0073 1.0665 1.0665 0.6216 0.6216 0.4254 0.8729 0.8729 0.8530 0.8032 0.8032 0.6204 0.7309 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15333.15547403 -Hartree energ DENC = -21690.61045838 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.78004368 PAW double counting = 19047.12374370 -18902.69145962 entropy T*S EENTRO = 0.03921006 eigenvalues EBANDS = -2133.10303030 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.06477124 eV energy without entropy = -383.10398130 energy(sigma->0) = -383.07784126 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.2586263E-04 (-0.9587613E-07) number of electron 184.0000061 magnetization augmentation part 6.1476550 magnetization Broyden mixing: rms(total) = 0.75757E-04 rms(broyden)= 0.75593E-04 rms(prec ) = 0.10131E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7522 8.7303 6.1668 3.8448 2.6745 2.4053 2.0240 2.0240 1.1769 1.1769 1.0661 1.0661 0.6216 0.6216 1.0837 1.0837 0.9685 0.9685 0.4254 0.9674 0.8967 0.8967 0.7781 0.7781 0.6203 0.7390 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15333.15547403 -Hartree energ DENC = -21690.60453919 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.77980565 PAW double counting = 19047.18644719 -18902.75412012 entropy T*S EENTRO = 0.03921103 eigenvalues EBANDS = -2133.10878130 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.06479711 eV energy without entropy = -383.10400813 energy(sigma->0) = -383.07786745 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.3974182E-04 (-0.1683913E-06) number of electron 184.0000061 magnetization augmentation part 6.1476677 magnetization Broyden mixing: rms(total) = 0.12163E-03 rms(broyden)= 0.12158E-03 rms(prec ) = 0.12964E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7387 8.7758 6.3191 4.0453 2.6693 2.3570 2.0446 2.0446 1.0931 1.0931 1.0156 1.0156 1.0920 1.0920 1.1957 0.6216 0.6216 0.4254 1.0404 1.0404 0.9889 0.8547 0.8547 0.6203 0.7410 0.7716 0.7716 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15333.15547403 -Hartree energ DENC = -21690.61015006 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.77971538 PAW double counting = 19047.21709341 -18902.78472906 entropy T*S EENTRO = 0.03920933 eigenvalues EBANDS = -2133.10315548 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.06483685 eV energy without entropy = -383.10404618 energy(sigma->0) = -383.07790662 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.5115078E-05 (-0.4172464E-07) number of electron 184.0000061 magnetization augmentation part 6.1476677 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15333.15547403 -Hartree energ DENC = -21690.61264172 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.77973802 PAW double counting = 19047.23517669 -18902.80283027 entropy T*S EENTRO = 0.03920853 eigenvalues EBANDS = -2133.10067285 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.06484196 eV energy without entropy = -383.10405049 energy(sigma->0) = -383.07791147 -------------------------------------------------------------------------------------------------------- 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 -57.5223 2 -57.3532 3 -57.9237 4 -57.6698 5 -57.4634 6 -58.0713 7 -92.9794 8 -93.4708 9 -92.9319 10 -92.6944 11 -92.6662 12 -93.2068 13 -93.6273 14 -93.1759 15 -92.7707 16 -92.8829 17 -79.2904 18 -79.6024 19 -80.3780 20 -80.1941 21 -79.7317 22 -79.9051 23 -80.5685 24 -80.3180 25 -71.8712 26 -72.1555 27 -72.0831 28 -71.9519 29 -72.4347 30 -72.2017 31 -41.6411 32 -41.5447 33 -43.3461 34 -41.1500 35 -41.1031 36 -41.2114 37 -41.7231 38 -41.7573 39 -41.6897 40 -44.7062 41 -44.6465 42 -39.6477 43 -39.6778 44 -39.7222 45 -39.5640 46 -39.6673 47 -39.7663 48 -42.8252 49 -42.8510 50 -42.8136 51 -42.8260 52 -41.8751 53 -41.8302 54 -43.7643 55 -41.3922 56 -41.4743 57 -41.5877 58 -41.8571 59 -41.8862 60 -41.8317 61 -44.8872 62 -44.7589 63 -39.9672 64 -39.9126 65 -39.8122 66 -39.8354 67 -39.7597 68 -39.8847 69 -43.2077 70 -43.2203 71 -42.8898 72 -42.9018 E-fermi : -5.1020 XC(G=0): -1.0194 alpha+bet : -0.5867 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.1276 2.00000 2 -24.9536 2.00000 3 -24.5662 2.00000 4 -24.3984 2.00000 5 -24.3365 2.00000 6 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-0.003 8.435 -0.002 0.005 -18.641 0.003 0.004 0.005 0.005 -0.002 8.428 -0.010 0.003 -18.628 total augmentation occupancy for first ion, spin component: 1 7.243 -3.068 0.100 0.200 -0.040 0.015 0.031 -0.007 -3.068 1.327 -0.076 -0.158 0.039 -0.008 -0.017 0.004 0.100 -0.076 1.590 -0.000 -0.005 0.137 -0.003 0.005 0.200 -0.158 -0.000 1.586 0.001 -0.003 0.131 -0.002 -0.040 0.039 -0.005 0.001 1.601 0.005 -0.002 0.124 0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001 0.031 -0.017 -0.003 0.131 -0.002 -0.000 0.011 -0.000 -0.007 0.004 0.005 -0.002 0.124 0.001 -0.000 0.010 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 12.76275 12.76275 12.76275 Ewald 4797.29479 4668.03672 5867.81137 715.93099 -481.97145 1218.11339 Hartree 6760.12667 6791.11425 8139.38209 622.29933 -407.17785 1171.67218 E(xc) -724.19881 -724.71342 -724.49864 0.20268 -0.29810 -0.03321 Local -13546.98805-13447.64761-15977.66864 -1332.77266 867.61061 -2393.05333 n-local -66.54274 -61.52641 -63.48710 -0.26814 -0.30905 -1.54581 augment 10.90031 10.08147 10.00766 -0.34126 1.45136 -0.01095 Kinetic 2750.43765 2743.07966 2725.46448 -2.87293 21.23377 7.75140 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -6.2074347 -8.8125913 -10.2260311 2.1780145 0.5392943 2.8936605 in kB -1.1050457 -1.5688149 -1.8204350 0.3877295 0.0960050 0.5151286 external PRESSURE = -1.4980985 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- 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 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-.193E+01 0.528E+01 -.425E+01 -.294E-05 0.437E-04 0.173E-04 ----------------------------------------------------------------------------------------------- 0.349E+02 -.534E+02 -.343E+02 0.213E-12 0.568E-13 0.334E-12 -.348E+02 0.533E+02 0.344E+02 0.124E-02 0.230E-03 -.356E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.63488 10.51515 5.03736 -0.021489 0.015236 0.014829 8.19345 7.91144 4.30537 -0.002374 0.005258 0.002574 4.28721 9.09086 3.55640 0.004253 0.005773 0.001083 19.21875 12.81940 7.15297 0.130548 -0.026793 -0.031074 16.40696 11.69089 7.29672 0.543914 -0.442203 -0.005400 17.67435 15.54188 7.14998 0.002279 0.010858 -0.009063 8.25278 9.77631 4.41152 -0.016655 -0.032000 -0.038354 5.23518 10.68446 3.82291 -0.006454 0.020209 -0.009786 10.99109 10.76574 5.54580 -0.050232 -0.154146 0.048534 13.62071 9.45295 5.51218 -0.456632 -0.279890 -0.314842 11.41944 8.40767 7.42422 -0.078307 0.085948 0.104469 18.07119 11.54635 6.45413 -0.521273 -0.051521 0.583161 19.10503 14.53919 6.47623 0.102826 0.082424 0.036359 18.90020 8.46623 6.37951 -0.073522 -0.129141 -0.049324 16.94816 6.44593 5.32421 0.096018 -0.289656 -0.062130 16.79925 7.35925 8.25614 -0.228054 0.000726 -0.397476 8.62891 10.43514 2.94211 0.007298 -0.018393 0.002727 9.44681 10.18445 5.47450 -0.054502 0.066442 0.022567 5.96936 11.20535 2.40880 -0.002395 -0.003696 0.023667 4.17283 11.90565 4.22773 0.015685 -0.003884 -0.000790 17.89589 11.69909 4.81941 -0.040288 -0.103477 -0.004338 18.58972 10.02215 6.79489 0.130821 0.174608 0.009613 18.97473 14.31668 4.82210 0.013009 -0.001515 -0.037503 20.53125 15.36524 6.71291 0.031610 0.107323 -0.002734 12.00014 9.48645 6.18387 0.456640 0.096406 -0.369100 10.54989 9.17211 8.70520 -0.057086 0.043444 0.042844 14.10328 11.10189 5.47296 -0.094977 0.161420 0.222706 17.53417 7.42571 6.64789 0.098571 0.172366 0.352931 17.85994 7.73697 9.54923 -0.116481 -0.044940 -0.014738 17.99599 5.18612 4.75938 0.088137 -0.013473 0.027399 6.28597 9.94303 5.91470 0.002973 0.006226 -0.007341 6.87048 11.53235 5.39975 -0.001317 -0.015077 -0.009048 7.86465 10.83962 2.48147 -0.015230 0.006128 -0.012562 8.03834 7.45135 5.29271 -0.003886 -0.004799 0.002565 9.14490 7.53025 3.90393 -0.004357 0.001628 0.001954 7.38996 7.57027 3.63467 -0.000024 0.001035 0.000672 3.49180 9.21526 2.80567 -0.001872 0.003087 -0.002715 3.82093 8.73656 4.48942 -0.000494 0.005271 -0.002818 4.95882 8.29434 3.20244 -0.002217 -0.007266 -0.002343 5.41263 11.66405 1.76033 -0.012802 0.008169 -0.007558 3.32146 11.65885 4.61845 -0.012266 -0.014900 0.007842 11.48338 11.15777 4.20247 -0.043620 0.000681 -0.065114 10.96396 11.93512 6.46753 0.002106 0.053974 0.020060 14.38931 8.45552 6.33251 -0.001384 0.133627 -0.071504 13.72698 9.07383 4.06010 -0.133809 -0.178225 0.170051 10.48303 7.43333 6.81548 -0.112045 -0.150304 0.006002 12.61163 7.73401 8.00413 0.027987 -0.038782 0.029040 9.60054 9.50452 8.53347 0.113679 -0.028543 0.035483 11.03338 9.78425 9.36240 -0.065925 -0.055803 -0.070008 14.93805 11.33524 4.94272 0.095585 0.061485 -0.320868 14.20524 11.53322 6.39059 -0.182677 0.112782 -0.052331 19.04904 12.82915 8.24163 0.104239 0.016908 0.024910 20.22823 12.43693 6.96749 0.384007 0.115023 0.061131 18.27623 12.52806 4.46704 0.010917 0.143980 -0.076081 16.35448 11.48476 8.37650 0.276382 0.252866 -0.023527 15.91478 10.84144 6.82286 -0.432121 -0.086649 0.036810 15.89376 12.62077 7.03921 -0.147864 0.110091 0.063453 17.65104 16.55125 6.70904 0.008300 -0.021562 0.002189 17.73494 15.65395 8.24404 0.009118 -0.003904 -0.004251 16.71137 15.06130 6.92275 -0.008715 -0.010556 -0.005632 19.21171 15.06559 4.25266 -0.004367 0.002334 -0.020333 20.54000 16.06444 7.38416 0.009626 0.010121 -0.016079 19.24159 8.37190 4.92967 0.023870 -0.018306 -0.039203 20.07320 8.06629 7.20303 0.044749 -0.047555 0.029131 15.69847 5.80473 5.81789 -0.035359 -0.006239 0.013436 16.70490 7.29949 4.13562 -0.023481 0.075592 -0.087401 15.68429 8.35115 8.35739 0.085261 -0.051919 0.044348 16.27914 5.97224 8.42542 0.020260 -0.009879 0.035308 18.04747 8.70363 9.77757 0.042695 0.249196 0.085795 18.66155 7.15728 9.75105 0.273394 -0.181232 0.092511 18.74051 5.41242 4.09756 -0.128650 -0.042584 0.116107 18.28666 4.42983 5.38302 -0.061553 0.150168 -0.130889 ----------------------------------------------------------------------------------- total drift: 0.069010 -0.042879 0.042899 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.0648419635 eV energy without entropy= -383.1040504931 energy(sigma->0) = -383.07791147 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.672 1.492 0.013 2.176 2 0.672 1.504 0.017 2.193 3 0.672 1.504 0.017 2.193 4 0.674 1.510 0.014 2.198 5 0.674 1.519 0.018 2.210 6 0.671 1.504 0.017 2.193 7 0.667 0.961 0.335 1.963 8 0.672 0.958 0.317 1.947 9 0.679 0.962 0.266 1.907 10 0.681 0.984 0.236 1.902 11 0.680 0.989 0.240 1.908 12 0.667 0.973 0.345 1.985 13 0.673 0.963 0.321 1.956 14 0.674 0.969 0.276 1.919 15 0.679 0.983 0.237 1.900 16 0.680 0.979 0.235 1.894 17 1.244 2.950 0.010 4.204 18 1.236 2.972 0.005 4.213 19 1.242 2.953 0.010 4.205 20 1.245 2.944 0.010 4.199 21 1.244 2.951 0.010 4.205 22 1.234 2.981 0.004 4.219 23 1.242 2.954 0.010 4.205 24 1.245 2.945 0.010 4.200 25 0.974 2.196 0.006 3.175 26 0.963 2.231 0.014 3.208 27 0.976 2.229 0.016 3.221 28 0.974 2.194 0.006 3.174 29 0.963 2.247 0.014 3.225 30 0.963 2.227 0.014 3.204 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.160 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 0.152 0.001 0.000 0.152 43 0.153 0.001 0.000 0.153 44 0.151 0.001 0.000 0.151 45 0.150 0.001 0.000 0.151 46 0.153 0.001 0.000 0.154 47 0.152 0.001 0.000 0.153 48 0.160 0.004 0.000 0.164 49 0.160 0.004 0.000 0.165 50 0.161 0.004 0.000 0.166 51 0.162 0.004 0.000 0.166 52 0.159 0.002 0.000 0.162 53 0.160 0.002 0.000 0.162 54 0.149 0.006 0.000 0.155 55 0.161 0.002 0.000 0.163 56 0.164 0.002 0.000 0.167 57 0.164 0.002 0.000 0.166 58 0.161 0.002 0.000 0.163 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 0.153 64 0.153 0.001 0.000 0.154 65 0.152 0.001 0.000 0.153 66 0.152 0.001 0.000 0.153 67 0.151 0.001 0.000 0.152 68 0.152 0.001 0.000 0.152 69 0.162 0.004 0.000 0.167 70 0.163 0.004 0.000 0.167 71 0.160 0.004 0.000 0.164 72 0.160 0.004 0.000 0.164 -------------------------------------------------- tot 33.14 55.84 3.05 92.02 total amount of memory used by VASP MPI-rank0 563034. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 8002. 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): 688.927 User time (sec): 612.195 System time (sec): 76.732 Elapsed time (sec): 690.662 Maximum memory used (kb): 1304636. Average memory used (kb): N/A Minor page faults: 386884 Major page faults: 0 Voluntary context switches: 13445