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 03:12:39 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 0.210 0.528 0.318- 31 1.10 32 1.10 8 1.86 7 1.89 2 0.262 0.398 0.269- 34 1.10 36 1.10 35 1.10 7 1.87 3 0.132 0.457 0.220- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.650 0.638 0.494- 52 1.10 53 1.10 13 1.86 12 1.88 5 0.554 0.581 0.497- 55 1.10 56 1.10 57 1.10 12 1.87 6 0.600 0.775 0.494- 60 1.10 58 1.10 59 1.10 13 1.87 7 0.264 0.491 0.276- 17 1.65 18 1.65 2 1.87 1 1.89 8 0.164 0.536 0.237- 20 1.67 19 1.68 1 1.86 3 1.87 9 0.356 0.540 0.353- 42 1.49 43 1.49 18 1.65 25 1.75 10 0.445 0.475 0.353- 45 1.49 44 1.50 27 1.73 25 1.74 11 0.370 0.423 0.477- 47 1.49 46 1.49 26 1.73 25 1.76 12 0.611 0.574 0.447- 22 1.65 21 1.66 5 1.87 4 1.88 13 0.648 0.725 0.449- 24 1.67 23 1.68 4 1.86 6 1.87 14 0.641 0.422 0.443- 64 1.49 63 1.50 22 1.64 28 1.74 15 0.576 0.320 0.372- 66 1.49 65 1.49 30 1.73 28 1.75 16 0.571 0.366 0.568- 68 1.49 67 1.49 29 1.72 28 1.76 17 0.277 0.524 0.179- 33 0.98 7 1.65 18 0.304 0.511 0.347- 9 1.65 7 1.65 19 0.188 0.562 0.143- 40 0.97 8 1.68 20 0.128 0.597 0.264- 41 0.97 8 1.67 21 0.608 0.583 0.337- 54 0.98 12 1.66 22 0.630 0.500 0.471- 14 1.64 12 1.65 23 0.643 0.714 0.339- 61 0.97 13 1.68 24 0.695 0.766 0.465- 62 0.97 13 1.67 25 0.390 0.477 0.394- 10 1.74 9 1.75 11 1.76 26 0.341 0.461 0.562- 48 1.02 49 1.02 11 1.73 27 0.466 0.555 0.358- 51 1.02 50 1.02 10 1.73 28 0.595 0.369 0.461- 14 1.74 15 1.75 16 1.76 29 0.606 0.385 0.654- 69 1.02 70 1.02 16 1.72 30 0.611 0.258 0.335- 71 1.02 72 1.02 15 1.73 31 0.199 0.499 0.377- 1 1.10 32 0.218 0.579 0.342- 1 1.10 33 0.251 0.544 0.148- 17 0.98 34 0.257 0.375 0.335- 2 1.10 35 0.294 0.379 0.243- 2 1.10 36 0.235 0.380 0.225- 2 1.10 37 0.106 0.463 0.170- 3 1.10 38 0.117 0.439 0.282- 3 1.10 39 0.154 0.417 0.196- 3 1.10 40 0.170 0.585 0.100- 19 0.97 41 0.100 0.585 0.290- 20 0.97 42 0.372 0.560 0.263- 9 1.49 43 0.355 0.599 0.414- 9 1.49 44 0.469 0.423 0.406- 10 1.50 45 0.447 0.458 0.256- 10 1.49 46 0.339 0.374 0.437- 11 1.49 47 0.410 0.389 0.516- 11 1.49 48 0.309 0.477 0.551- 26 1.02 49 0.357 0.491 0.606- 26 1.02 50 0.490 0.570 0.313- 27 1.02 51 0.472 0.577 0.418- 27 1.02 52 0.646 0.640 0.567- 4 1.10 53 0.684 0.619 0.482- 4 1.10 54 0.620 0.625 0.315- 21 0.98 55 0.554 0.571 0.569- 5 1.10 56 0.532 0.543 0.465- 5 1.10 57 0.539 0.630 0.485- 5 1.10 58 0.599 0.826 0.465- 6 1.10 59 0.602 0.781 0.567- 6 1.10 60 0.568 0.751 0.479- 6 1.10 61 0.651 0.751 0.301- 23 0.97 62 0.695 0.801 0.510- 24 0.97 63 0.652 0.417 0.346- 14 1.50 64 0.680 0.401 0.498- 14 1.49 65 0.534 0.288 0.405- 15 1.49 66 0.568 0.363 0.293- 15 1.49 67 0.533 0.415 0.574- 16 1.49 68 0.554 0.297 0.579- 16 1.49 69 0.612 0.433 0.669- 29 1.02 70 0.633 0.356 0.668- 29 1.02 71 0.635 0.269 0.291- 30 1.02 72 0.620 0.220 0.376- 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) 0.210321370 0.527764200 0.318253680 0.262263310 0.397563580 0.269479250 0.132071890 0.456536000 0.219570520 0.650023910 0.638158460 0.494366390 0.553780910 0.580501850 0.496544030 0.599948140 0.775210720 0.494220140 0.264221860 0.490735270 0.276446140 0.163628580 0.536232510 0.237277860 0.355656580 0.540014700 0.352556020 0.444622380 0.475331530 0.352880090 0.370038800 0.422830390 0.477016310 0.610631530 0.574322270 0.446733500 0.647542270 0.724764110 0.449488060 0.640740180 0.421606260 0.442948070 0.575826390 0.320244190 0.372455760 0.570698250 0.366098390 0.567532280 0.276781280 0.523686600 0.178539230 0.304181970 0.511086490 0.347369030 0.188108680 0.562089510 0.142985650 0.128284030 0.597313860 0.264327880 0.607894320 0.582601980 0.337032850 0.630228100 0.499530490 0.470803280 0.643339730 0.713916340 0.339018360 0.695128710 0.766167540 0.465176390 0.390340530 0.477036600 0.394230620 0.340900050 0.460644450 0.562384530 0.466110890 0.555373430 0.358252380 0.595370210 0.369467070 0.460987980 0.605910830 0.384860540 0.654435760 0.610836990 0.257524580 0.335112890 0.198698460 0.499150170 0.376715380 0.218174370 0.578601280 0.342403370 0.251296120 0.543986940 0.147856520 0.257099280 0.374544910 0.335294150 0.293981580 0.378518720 0.242721260 0.235490990 0.380498150 0.224761760 0.105562560 0.462757180 0.169504740 0.116526350 0.438814130 0.281752500 0.154460930 0.416711760 0.195948160 0.169594590 0.585202930 0.099802120 0.099882030 0.584947950 0.290340370 0.372089670 0.559974320 0.262716820 0.354564320 0.598850960 0.413642600 0.468889960 0.423270530 0.405752420 0.446924640 0.457862120 0.256203300 0.338593700 0.373697370 0.436666120 0.409548650 0.388597990 0.516185420 0.309293460 0.477127510 0.551389430 0.356904410 0.491070470 0.606355990 0.489633810 0.569921940 0.313310710 0.471832220 0.577444570 0.418287490 0.645791810 0.639600790 0.567431060 0.684076720 0.619409540 0.481928750 0.620380990 0.624804110 0.315024370 0.553713070 0.570675120 0.568641210 0.532205590 0.543060240 0.464642050 0.539059210 0.630247980 0.484997950 0.599194280 0.825630200 0.464831560 0.602004860 0.780722890 0.567168350 0.567869990 0.751065310 0.479068500 0.651268900 0.751350490 0.301060670 0.695498280 0.801154570 0.509833260 0.652255020 0.416595020 0.346182110 0.679927670 0.401250290 0.497733200 0.534052110 0.288239810 0.405295910 0.567642330 0.363073120 0.292869620 0.533481950 0.415460040 0.573799090 0.553538200 0.296632600 0.579169760 0.612495270 0.433476240 0.669334260 0.632951150 0.355803810 0.667583960 0.635441920 0.268579220 0.290850740 0.620353760 0.219705720 0.376326230 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) 0.21032137 0.52776420 0.31825368 0.26226331 0.39756358 0.26947925 0.13207189 0.45653600 0.21957052 0.65002391 0.63815846 0.49436639 0.55378091 0.58050185 0.49654403 0.59994814 0.77521072 0.49422014 0.26422186 0.49073527 0.27644614 0.16362858 0.53623251 0.23727786 0.35565658 0.54001470 0.35255602 0.44462238 0.47533153 0.35288009 0.37003880 0.42283039 0.47701631 0.61063153 0.57432227 0.44673350 0.64754227 0.72476411 0.44948806 0.64074018 0.42160626 0.44294807 0.57582639 0.32024419 0.37245576 0.57069825 0.36609839 0.56753228 0.27678128 0.52368660 0.17853923 0.30418197 0.51108649 0.34736903 0.18810868 0.56208951 0.14298565 0.12828403 0.59731386 0.26432788 0.60789432 0.58260198 0.33703285 0.63022810 0.49953049 0.47080328 0.64333973 0.71391634 0.33901836 0.69512871 0.76616754 0.46517639 0.39034053 0.47703660 0.39423062 0.34090005 0.46064445 0.56238453 0.46611089 0.55537343 0.35825238 0.59537021 0.36946707 0.46098798 0.60591083 0.38486054 0.65443576 0.61083699 0.25752458 0.33511289 0.19869846 0.49915017 0.37671538 0.21817437 0.57860128 0.34240337 0.25129612 0.54398694 0.14785652 0.25709928 0.37454491 0.33529415 0.29398158 0.37851872 0.24272126 0.23549099 0.38049815 0.22476176 0.10556256 0.46275718 0.16950474 0.11652635 0.43881413 0.28175250 0.15446093 0.41671176 0.19594816 0.16959459 0.58520293 0.09980212 0.09988203 0.58494795 0.29034037 0.37208967 0.55997432 0.26271682 0.35456432 0.59885096 0.41364260 0.46888996 0.42327053 0.40575242 0.44692464 0.45786212 0.25620330 0.33859370 0.37369737 0.43666612 0.40954865 0.38859799 0.51618542 0.30929346 0.47712751 0.55138943 0.35690441 0.49107047 0.60635599 0.48963381 0.56992194 0.31331071 0.47183222 0.57744457 0.41828749 0.64579181 0.63960079 0.56743106 0.68407672 0.61940954 0.48192875 0.62038099 0.62480411 0.31502437 0.55371307 0.57067512 0.56864121 0.53220559 0.54306024 0.46464205 0.53905921 0.63024798 0.48499795 0.59919428 0.82563020 0.46483156 0.60200486 0.78072289 0.56716835 0.56786999 0.75106531 0.47906850 0.65126890 0.75135049 0.30106067 0.69549828 0.80115457 0.50983326 0.65225502 0.41659502 0.34618211 0.67992767 0.40125029 0.49773320 0.53405211 0.28823981 0.40529591 0.56764233 0.36307312 0.29286962 0.53348195 0.41546004 0.57379909 0.55353820 0.29663260 0.57916976 0.61249527 0.43347624 0.66933426 0.63295115 0.35580381 0.66758396 0.63544192 0.26857922 0.29085074 0.62035376 0.21970572 0.37632623 position of ions in cartesian coordinates (Angst): 6.30964110 10.55528400 4.77380520 7.86789930 7.95127160 4.04218875 3.96215670 9.13072000 3.29355780 19.50071730 12.76316920 7.41549585 16.61342730 11.61003700 7.44816045 17.99844420 15.50421440 7.41330210 7.92665580 9.81470540 4.14669210 4.90885740 10.72465020 3.55916790 10.66969740 10.80029400 5.28834030 13.33867140 9.50663060 5.29320135 11.10116400 8.45660780 7.15524465 18.31894590 11.48644540 6.70100250 19.42626810 14.49528220 6.74232090 19.22220540 8.43212520 6.64422105 17.27479170 6.40488380 5.58683640 17.12094750 7.32196780 8.51298420 8.30343840 10.47373200 2.67808845 9.12545910 10.22172980 5.21053545 5.64326040 11.24179020 2.14478475 3.84852090 11.94627720 3.96491820 18.23682960 11.65203960 5.05549275 18.90684300 9.99060980 7.06204920 19.30019190 14.27832680 5.08527540 20.85386130 15.32335080 6.97764585 11.71021590 9.54073200 5.91345930 10.22700150 9.21288900 8.43576795 13.98332670 11.10746860 5.37378570 17.86110630 7.38934140 6.91481970 18.17732490 7.69721080 9.81653640 18.32510970 5.15049160 5.02669335 5.96095380 9.98300340 5.65073070 6.54523110 11.57202560 5.13605055 7.53888360 10.87973880 2.21784780 7.71297840 7.49089820 5.02941225 8.81944740 7.57037440 3.64081890 7.06472970 7.60996300 3.37142640 3.16687680 9.25514360 2.54257110 3.49579050 8.77628260 4.22628750 4.63382790 8.33423520 2.93922240 5.08783770 11.70405860 1.49703180 2.99646090 11.69895900 4.35510555 11.16269010 11.19948640 3.94075230 10.63692960 11.97701920 6.20463900 14.06669880 8.46541060 6.08628630 13.40773920 9.15724240 3.84304950 10.15781100 7.47394740 6.54999180 12.28645950 7.77195980 7.74278130 9.27880380 9.54255020 8.27084145 10.70713230 9.82140940 9.09533985 14.68901430 11.39843880 4.69966065 14.15496660 11.54889140 6.27431235 19.37375430 12.79201580 8.51146590 20.52230160 12.38819080 7.22893125 18.61142970 12.49608220 4.72536555 16.61139210 11.41350240 8.52961815 15.96616770 10.86120480 6.96963075 16.17177630 12.60495960 7.27496925 17.97582840 16.51260400 6.97247340 18.06014580 15.61445780 8.50752525 17.03609970 15.02130620 7.18602750 19.53806700 15.02700980 4.51591005 20.86494840 16.02309140 7.64749890 19.56765060 8.33190040 5.19273165 20.39783010 8.02500580 7.46599800 16.02156330 5.76479620 6.07943865 17.02926990 7.26146240 4.39304430 16.00445850 8.30920080 8.60698635 16.60614600 5.93265200 8.68754640 18.37485810 8.66952480 10.04001390 18.98853450 7.11607620 10.01375940 19.06325760 5.37158440 4.36276110 18.61061280 4.39411440 5.64489345 -------------------------------------------------------------------------------------------------------- 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 563013. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7981. 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 2387 Maximum index for augmentation-charges 1428 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.085 Maximum number of real-space cells 2x 3x 4 Maximum number of reciprocal cells 4x 3x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 330 total energy-change (2. order) : 0.1449554E+04 (-0.4420137E+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 = 14403.77468172 -Hartree energ DENC = -19921.54074950 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.94650243 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01005441 eigenvalues EBANDS = -1102.48639213 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1449.55404911 eV energy without entropy = 1449.54399470 energy(sigma->0) = 1449.55069764 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 435 total energy-change (2. order) :-0.1224272E+04 (-0.1149544E+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 = 14403.77468172 -Hartree energ DENC = -19921.54074950 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.94650243 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.05508896 eigenvalues EBANDS = -2326.80364947 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 225.28182632 eV energy without entropy = 225.22673736 energy(sigma->0) = 225.26346333 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5876805E+03 (-0.5843682E+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 = 14403.77468172 -Hartree energ DENC = -19921.54074950 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.94650243 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02185447 eigenvalues EBANDS = -2914.45089984 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -362.39865854 eV energy without entropy = -362.42051301 energy(sigma->0) = -362.40594336 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.7091633E+02 (-0.7065570E+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 = 14403.77468172 -Hartree energ DENC = -19921.54074950 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.94650243 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03924184 eigenvalues EBANDS = -2985.38461809 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.31498941 eV energy without entropy = -433.35423126 energy(sigma->0) = -433.32807003 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1587215E+01 (-0.1584781E+01) number of electron 184.0000083 magnetization augmentation part 8.2845403 magnetization Broyden mixing: rms(total) = 0.42607E+01 rms(broyden)= 0.42582E+01 rms(prec ) = 0.44206E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14403.77468172 -Hartree energ DENC = -19921.54074950 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.94650243 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03949787 eigenvalues EBANDS = -2986.97208893 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.90220423 eV energy without entropy = -434.94170210 energy(sigma->0) = -434.91537018 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4587864E+02 (-0.1476123E+02) number of electron 184.0000068 magnetization augmentation part 6.3917870 magnetization Broyden mixing: rms(total) = 0.20801E+01 rms(broyden)= 0.20793E+01 rms(prec ) = 0.21185E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1513 1.1513 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14403.77468172 -Hartree energ DENC = -20349.92508647 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.22664605 PAW double counting = 10124.09629509 -9978.60406753 entropy T*S EENTRO = 0.04915441 eigenvalues EBANDS = -2532.88289680 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.02356795 eV energy without entropy = -389.07272236 energy(sigma->0) = -389.03995275 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3449869E+01 (-0.1352236E+01) number of electron 184.0000066 magnetization augmentation part 6.0997166 magnetization Broyden mixing: rms(total) = 0.10399E+01 rms(broyden)= 0.10397E+01 rms(prec ) = 0.10652E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2869 1.2869 1.2869 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14403.77468172 -Hartree energ DENC = -20492.91366936 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.42372224 PAW double counting = 15022.19530418 -14877.42555942 entropy T*S EENTRO = 0.02901104 eigenvalues EBANDS = -2393.89889525 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.57369926 eV energy without entropy = -385.60271030 energy(sigma->0) = -385.58336961 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1459267E+01 (-0.2276908E+00) number of electron 184.0000067 magnetization augmentation part 6.1957481 magnetization Broyden mixing: rms(total) = 0.43557E+00 rms(broyden)= 0.43550E+00 rms(prec ) = 0.45488E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4720 2.2693 1.0733 1.0733 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14403.77468172 -Hartree energ DENC = -20566.23562923 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.38972032 PAW double counting = 17235.18183500 -17090.62222666 entropy T*S EENTRO = 0.03529231 eigenvalues EBANDS = -2322.87981130 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.11443225 eV energy without entropy = -384.14972456 energy(sigma->0) = -384.12619636 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.5417871E+00 (-0.1645409E+00) number of electron 184.0000066 magnetization augmentation part 6.1686414 magnetization Broyden mixing: rms(total) = 0.13010E+00 rms(broyden)= 0.12997E+00 rms(prec ) = 0.14837E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3168 2.2899 1.1046 0.9363 0.9363 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14403.77468172 -Hartree energ DENC = -20648.79123083 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.56175972 PAW double counting = 18924.96382721 -18780.71135551 entropy T*S EENTRO = 0.01817275 eigenvalues EBANDS = -2243.63020584 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.57264519 eV energy without entropy = -383.59081795 energy(sigma->0) = -383.57870278 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.7972156E-01 (-0.1666738E-01) number of electron 184.0000066 magnetization augmentation part 6.1596368 magnetization Broyden mixing: rms(total) = 0.91764E-01 rms(broyden)= 0.91715E-01 rms(prec ) = 0.10842E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2830 2.2861 1.1874 0.9716 0.9849 0.9849 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14403.77468172 -Hartree energ DENC = -20666.14998843 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.01431376 PAW double counting = 18990.87624674 -18846.59505484 entropy T*S EENTRO = 0.03625879 eigenvalues EBANDS = -2226.69108696 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49292364 eV energy without entropy = -383.52918243 energy(sigma->0) = -383.50500990 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3358710E-01 (-0.8919305E-02) number of electron 184.0000066 magnetization augmentation part 6.1584021 magnetization Broyden mixing: rms(total) = 0.73618E-01 rms(broyden)= 0.73458E-01 rms(prec ) = 0.88625E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2341 2.2092 1.5633 1.0395 1.0395 0.7766 0.7766 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14403.77468172 -Hartree energ DENC = -20680.60423613 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.28961514 PAW double counting = 19006.43832981 -18862.10930871 entropy T*S EENTRO = 0.04521658 eigenvalues EBANDS = -2212.53534053 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45933654 eV energy without entropy = -383.50455311 energy(sigma->0) = -383.47440873 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.1472789E-01 (-0.1161541E-01) number of electron 184.0000066 magnetization augmentation part 6.1533854 magnetization Broyden mixing: rms(total) = 0.55200E-01 rms(broyden)= 0.55007E-01 rms(prec ) = 0.69403E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2203 2.1491 1.8486 1.1310 1.1310 0.8299 0.7262 0.7262 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14403.77468172 -Hartree energ DENC = -20693.04513343 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.51687087 PAW double counting = 18995.65254103 -18851.28918660 entropy T*S EENTRO = 0.04354432 eigenvalues EBANDS = -2200.33963215 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44460864 eV energy without entropy = -383.48815296 energy(sigma->0) = -383.45912342 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1337796E-01 (-0.5024135E-02) number of electron 184.0000066 magnetization augmentation part 6.1508472 magnetization Broyden mixing: rms(total) = 0.66666E-01 rms(broyden)= 0.66547E-01 rms(prec ) = 0.78859E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1859 2.3296 2.3296 1.1214 1.1214 0.8545 0.6621 0.6621 0.4062 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14403.77468172 -Hartree energ DENC = -20707.99332481 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.76688508 PAW double counting = 18992.66370388 -18848.26587529 entropy T*S EENTRO = 0.04763642 eigenvalues EBANDS = -2185.66664327 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43123068 eV energy without entropy = -383.47886710 energy(sigma->0) = -383.44710949 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) : 0.5777535E-02 (-0.1293296E-01) number of electron 184.0000067 magnetization augmentation part 6.1536358 magnetization Broyden mixing: rms(total) = 0.51762E-01 rms(broyden)= 0.51444E-01 rms(prec ) = 0.60895E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2360 2.8838 2.6170 1.0831 1.0831 0.9655 0.8646 0.8646 0.3810 0.3810 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14403.77468172 -Hartree energ DENC = -20717.38797745 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.89238387 PAW double counting = 18974.08720381 -18829.66188653 entropy T*S EENTRO = 0.04833931 eigenvalues EBANDS = -2176.41990347 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42545315 eV energy without entropy = -383.47379245 energy(sigma->0) = -383.44156625 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.3559794E-02 (-0.1171474E-02) number of electron 184.0000067 magnetization augmentation part 6.1513102 magnetization Broyden mixing: rms(total) = 0.33065E-01 rms(broyden)= 0.33050E-01 rms(prec ) = 0.39695E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2452 3.2949 2.5121 1.0988 1.0895 1.0895 0.9422 0.9422 0.6818 0.4004 0.4004 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14403.77468172 -Hartree energ DENC = -20733.16182658 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.11560001 PAW double counting = 18952.56080021 -18808.10841632 entropy T*S EENTRO = 0.04950542 eigenvalues EBANDS = -2160.89394340 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42189335 eV energy without entropy = -383.47139877 energy(sigma->0) = -383.43839516 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.6345757E-02 (-0.9179844E-03) number of electron 184.0000066 magnetization augmentation part 6.1482617 magnetization Broyden mixing: rms(total) = 0.16972E-01 rms(broyden)= 0.16875E-01 rms(prec ) = 0.21597E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2140 3.4204 2.5102 1.1908 1.1908 0.9911 0.9032 0.9032 0.7360 0.7360 0.3864 0.3864 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14403.77468172 -Hartree energ DENC = -20741.85405065 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.20484259 PAW double counting = 18939.59049288 -18795.13605327 entropy T*S EENTRO = 0.05087512 eigenvalues EBANDS = -2152.30073308 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42823911 eV energy without entropy = -383.47911422 energy(sigma->0) = -383.44519748 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.7719315E-02 (-0.6340821E-03) number of electron 184.0000066 magnetization augmentation part 6.1478485 magnetization Broyden mixing: rms(total) = 0.25789E-01 rms(broyden)= 0.25706E-01 rms(prec ) = 0.29538E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2426 3.6710 2.4748 1.5355 1.1173 1.1173 0.9319 0.8590 0.8590 0.7821 0.7821 0.3903 0.3903 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14403.77468172 -Hartree energ DENC = -20746.02813714 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.22338851 PAW double counting = 18931.45784070 -18787.00085119 entropy T*S EENTRO = 0.05063512 eigenvalues EBANDS = -2148.15522174 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43595842 eV energy without entropy = -383.48659354 energy(sigma->0) = -383.45283680 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.6274441E-02 (-0.1973976E-03) number of electron 184.0000066 magnetization augmentation part 6.1480686 magnetization Broyden mixing: rms(total) = 0.13821E-01 rms(broyden)= 0.13812E-01 rms(prec ) = 0.16437E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3251 4.3239 2.5584 2.1681 1.2549 0.8218 0.8218 1.0346 1.0346 0.8276 0.8276 0.7778 0.3880 0.3880 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14403.77468172 -Hartree energ DENC = -20750.66033841 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.25293774 PAW double counting = 18930.02049652 -18785.56252770 entropy T*S EENTRO = 0.05002049 eigenvalues EBANDS = -2143.55920882 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44223286 eV energy without entropy = -383.49225335 energy(sigma->0) = -383.45890636 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.7680341E-02 (-0.1167141E-03) number of electron 184.0000066 magnetization augmentation part 6.1477204 magnetization Broyden mixing: rms(total) = 0.17001E-01 rms(broyden)= 0.16998E-01 rms(prec ) = 0.19318E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3568 4.8153 2.5792 2.1484 1.3144 1.0011 1.0011 1.0285 1.0285 0.8000 0.8000 0.8504 0.8504 0.3887 0.3887 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14403.77468172 -Hartree energ DENC = -20755.19385627 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.27205450 PAW double counting = 18924.66836398 -18780.20877879 entropy T*S EENTRO = 0.04992698 eigenvalues EBANDS = -2139.05401092 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44991321 eV energy without entropy = -383.49984019 energy(sigma->0) = -383.46655553 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.5657915E-02 (-0.3181813E-03) number of electron 184.0000066 magnetization augmentation part 6.1480278 magnetization Broyden mixing: rms(total) = 0.91908E-02 rms(broyden)= 0.91478E-02 rms(prec ) = 0.10404E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3591 5.4040 2.6462 2.3994 1.3030 0.8771 0.8771 1.0523 1.0523 1.0073 1.0073 0.7329 0.7329 0.3890 0.3890 0.5165 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14403.77468172 -Hartree energ DENC = -20757.25206162 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.27636740 PAW double counting = 18924.36547652 -18779.90440203 entropy T*S EENTRO = 0.05073692 eigenvalues EBANDS = -2137.00807562 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45557112 eV energy without entropy = -383.50630804 energy(sigma->0) = -383.47248343 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.3989037E-02 (-0.3255524E-04) number of electron 184.0000066 magnetization augmentation part 6.1480274 magnetization Broyden mixing: rms(total) = 0.37491E-02 rms(broyden)= 0.37212E-02 rms(prec ) = 0.46305E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3685 5.5812 2.6388 2.4696 1.5649 1.2071 1.2071 0.8660 0.8660 0.9175 0.9175 0.7585 0.7585 0.6823 0.6823 0.3890 0.3890 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14403.77468172 -Hartree energ DENC = -20758.73707249 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.27764739 PAW double counting = 18926.55412298 -18782.09243301 entropy T*S EENTRO = 0.05030993 eigenvalues EBANDS = -2135.52852227 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45956016 eV energy without entropy = -383.50987008 energy(sigma->0) = -383.47633013 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.4707244E-02 (-0.3447989E-04) number of electron 184.0000066 magnetization augmentation part 6.1483278 magnetization Broyden mixing: rms(total) = 0.25914E-02 rms(broyden)= 0.25819E-02 rms(prec ) = 0.33031E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4527 6.6634 3.0443 2.3065 1.6489 1.6489 0.8695 0.8695 1.0352 1.0352 0.9848 0.9848 0.7063 0.7063 0.7074 0.7074 0.3890 0.3890 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14403.77468172 -Hartree energ DENC = -20759.43035991 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.27136555 PAW double counting = 18930.96630198 -18786.50369911 entropy T*S EENTRO = 0.05021065 eigenvalues EBANDS = -2134.83447387 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46426740 eV energy without entropy = -383.51447805 energy(sigma->0) = -383.48100428 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.3883795E-02 (-0.1387138E-04) number of electron 184.0000066 magnetization augmentation part 6.1481212 magnetization Broyden mixing: rms(total) = 0.26154E-02 rms(broyden)= 0.26131E-02 rms(prec ) = 0.30422E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5045 7.2469 3.4000 2.3070 2.3070 0.8617 0.8617 1.2358 1.2358 1.1001 1.1001 0.8660 0.8563 0.8563 0.7227 0.7227 0.6221 0.3890 0.3890 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14403.77468172 -Hartree energ DENC = -20760.42443137 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.26880392 PAW double counting = 18932.25390190 -18787.79073777 entropy T*S EENTRO = 0.05020037 eigenvalues EBANDS = -2133.84227557 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46815120 eV energy without entropy = -383.51835157 energy(sigma->0) = -383.48488465 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.2422906E-02 (-0.1303322E-04) number of electron 184.0000066 magnetization augmentation part 6.1479987 magnetization Broyden mixing: rms(total) = 0.13530E-02 rms(broyden)= 0.13508E-02 rms(prec ) = 0.16173E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5425 7.4670 3.7972 2.3947 2.3947 1.5356 0.8601 0.8601 1.0334 1.0334 1.1950 1.1523 0.9893 0.9893 0.7168 0.7168 0.3890 0.3890 0.7121 0.6812 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14403.77468172 -Hartree energ DENC = -20760.73859983 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.26550489 PAW double counting = 18933.41034586 -18788.94714013 entropy T*S EENTRO = 0.05026296 eigenvalues EBANDS = -2133.52733516 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47057410 eV energy without entropy = -383.52083706 energy(sigma->0) = -383.48732842 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1592443E-02 (-0.8812678E-05) number of electron 184.0000066 magnetization augmentation part 6.1478588 magnetization Broyden mixing: rms(total) = 0.96731E-03 rms(broyden)= 0.96296E-03 rms(prec ) = 0.11188E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5827 7.8450 4.3806 2.4802 2.4802 1.8015 0.8638 0.8638 1.2468 1.0391 1.0391 1.0604 1.0604 1.0541 0.3890 0.3890 0.7191 0.7191 0.7777 0.7777 0.6669 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14403.77468172 -Hartree energ DENC = -20760.87975085 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.26369849 PAW double counting = 18933.54036035 -18789.07765664 entropy T*S EENTRO = 0.05030765 eigenvalues EBANDS = -2133.38551287 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47216655 eV energy without entropy = -383.52247420 energy(sigma->0) = -383.48893576 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 273 total energy-change (2. order) :-0.5805797E-03 (-0.2035929E-05) number of electron 184.0000066 magnetization augmentation part 6.1478785 magnetization Broyden mixing: rms(total) = 0.45852E-03 rms(broyden)= 0.45657E-03 rms(prec ) = 0.56887E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6108 8.0999 4.7846 2.5973 2.5973 1.5984 1.5984 0.8627 0.8627 1.1781 1.1781 1.0127 1.0127 1.0447 0.3890 0.3890 0.7194 0.7194 0.8371 0.8371 0.8392 0.6682 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14403.77468172 -Hartree energ DENC = -20760.91288191 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.26192463 PAW double counting = 18933.65239939 -18789.18964669 entropy T*S EENTRO = 0.05024267 eigenvalues EBANDS = -2133.35117253 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47274713 eV energy without entropy = -383.52298980 energy(sigma->0) = -383.48949468 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.3074746E-03 (-0.1063690E-05) number of electron 184.0000066 magnetization augmentation part 6.1478985 magnetization Broyden mixing: rms(total) = 0.64661E-03 rms(broyden)= 0.64480E-03 rms(prec ) = 0.73659E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6460 8.3302 5.1480 2.7900 2.5651 1.9501 1.9501 0.8627 0.8627 1.0969 1.0969 1.1489 1.0585 1.0585 0.3890 0.3890 0.7211 0.7211 0.8990 0.8990 0.8043 0.8043 0.6661 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14403.77468172 -Hartree energ DENC = -20760.92875431 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.26102141 PAW double counting = 18933.14369652 -18788.68083583 entropy T*S EENTRO = 0.05024677 eigenvalues EBANDS = -2133.33481647 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47305460 eV energy without entropy = -383.52330137 energy(sigma->0) = -383.48980352 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.2002475E-03 (-0.7112513E-06) number of electron 184.0000066 magnetization augmentation part 6.1479182 magnetization Broyden mixing: rms(total) = 0.25210E-03 rms(broyden)= 0.25061E-03 rms(prec ) = 0.29577E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6619 8.3531 5.6631 3.0283 2.6443 2.2530 1.2401 1.2401 1.2972 1.2972 0.8630 0.8630 1.0587 1.0587 0.9853 0.9853 0.9805 0.3890 0.3890 0.7205 0.7205 0.7689 0.7689 0.6557 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14403.77468172 -Hartree energ DENC = -20760.96093118 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.26113975 PAW double counting = 18932.76756366 -18788.30472130 entropy T*S EENTRO = 0.05025412 eigenvalues EBANDS = -2133.30294721 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47325485 eV energy without entropy = -383.52350896 energy(sigma->0) = -383.49000622 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.7817929E-04 (-0.3171123E-06) number of electron 184.0000066 magnetization augmentation part 6.1479045 magnetization Broyden mixing: rms(total) = 0.22561E-03 rms(broyden)= 0.22547E-03 rms(prec ) = 0.25778E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6817 8.5192 5.8657 3.3461 2.6466 2.2659 1.5886 1.5886 0.8627 0.8627 1.2685 1.0553 1.0553 1.1061 1.1061 1.0334 1.0334 0.3890 0.3890 0.7202 0.7202 0.7670 0.7670 0.7435 0.6596 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14403.77468172 -Hartree energ DENC = -20760.97908852 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.26134188 PAW double counting = 18932.60923575 -18788.14649410 entropy T*S EENTRO = 0.05025758 eigenvalues EBANDS = -2133.28497293 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47333303 eV energy without entropy = -383.52359061 energy(sigma->0) = -383.49008555 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.5093493E-04 (-0.2123437E-06) number of electron 184.0000066 magnetization augmentation part 6.1478901 magnetization Broyden mixing: rms(total) = 0.19427E-03 rms(broyden)= 0.19411E-03 rms(prec ) = 0.21444E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6894 8.5343 6.2108 3.6072 2.4459 2.4459 1.8084 1.4475 0.8631 0.8631 1.1931 1.1931 1.0800 1.0800 1.2149 1.0019 1.0019 0.3890 0.3890 0.7207 0.7207 0.9264 0.9264 0.7578 0.7578 0.6556 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14403.77468172 -Hartree energ DENC = -20761.00004200 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.26158713 PAW double counting = 18932.63332666 -18788.17058943 entropy T*S EENTRO = 0.05026363 eigenvalues EBANDS = -2133.26431728 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47338396 eV energy without entropy = -383.52364760 energy(sigma->0) = -383.49013851 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.2183539E-04 (-0.9829388E-07) number of electron 184.0000066 magnetization augmentation part 6.1478910 magnetization Broyden mixing: rms(total) = 0.15820E-03 rms(broyden)= 0.15770E-03 rms(prec ) = 0.17559E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7055 8.6756 6.3104 3.7709 2.5571 2.5571 1.9281 1.4687 1.4687 1.4316 0.8630 0.8630 1.0496 1.0496 1.1461 1.0865 1.0865 0.3890 0.3890 0.7211 0.7211 0.9133 0.9133 0.8331 0.7458 0.7458 0.6586 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14403.77468172 -Hartree energ DENC = -20761.00238889 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.26151209 PAW double counting = 18932.72973737 -18788.26698165 entropy T*S EENTRO = 0.05025892 eigenvalues EBANDS = -2133.26193093 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47340580 eV energy without entropy = -383.52366472 energy(sigma->0) = -383.49015877 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1363634E-04 (-0.8018124E-07) number of electron 184.0000066 magnetization augmentation part 6.1479018 magnetization Broyden mixing: rms(total) = 0.14045E-03 rms(broyden)= 0.14019E-03 rms(prec ) = 0.15285E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7168 8.7882 6.4671 4.2019 2.5518 2.5518 2.0492 2.0492 1.2387 1.2387 0.8630 0.8630 1.0928 1.0928 0.3890 0.3890 1.1786 1.0184 1.0184 1.0039 0.9612 0.9612 0.7210 0.7210 0.7674 0.7674 0.7484 0.6590 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14403.77468172 -Hartree energ DENC = -20761.00292816 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.26137237 PAW double counting = 18932.79206468 -18788.32928079 entropy T*S EENTRO = 0.05024848 eigenvalues EBANDS = -2133.26128332 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47341943 eV energy without entropy = -383.52366791 energy(sigma->0) = -383.49016893 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.6766217E-05 (-0.3418824E-07) number of electron 184.0000066 magnetization augmentation part 6.1479018 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14403.77468172 -Hartree energ DENC = -20761.00651935 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.26142947 PAW double counting = 18932.77338505 -18788.31060442 entropy T*S EENTRO = 0.05024890 eigenvalues EBANDS = -2133.25775315 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47342620 eV energy without entropy = -383.52367510 energy(sigma->0) = -383.49017583 -------------------------------------------------------------------------------------------------------- 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 -57.5813 2 -57.4196 3 -57.9645 4 -57.6535 5 -57.5637 6 -58.0305 7 -93.0626 8 -93.5187 9 -93.0470 10 -92.7827 11 -92.7665 12 -93.1829 13 -93.5835 14 -93.1355 15 -92.8188 16 -92.7865 17 -79.3653 18 -79.7091 19 -80.4296 20 -80.2426 21 -79.5295 22 -79.8194 23 -80.5089 24 -80.2993 25 -71.9731 26 -72.2173 27 -72.2365 28 -71.9343 29 -72.1494 30 -72.3259 31 -41.6987 32 -41.6039 33 -43.4077 34 -41.2165 35 -41.1721 36 -41.2767 37 -41.7614 38 -41.7985 39 -41.7313 40 -44.7503 41 -44.6853 42 -39.7472 43 -39.7288 44 -39.7077 45 -39.7564 46 -39.7165 47 -39.7984 48 -42.9155 49 -42.9296 50 -42.8943 51 -42.9590 52 -41.7768 53 -41.6912 54 -43.5598 55 -41.4003 56 -41.3482 57 -41.4868 58 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-5.8881 2.00001 89 -5.3890 2.05898 90 -5.3884 2.05853 91 -5.3393 1.98033 92 -5.3143 1.90215 93 -0.8335 -0.00000 94 -0.7626 -0.00000 95 -0.3730 -0.00000 96 -0.3122 -0.00000 97 -0.1966 -0.00000 98 -0.1076 -0.00000 99 -0.0472 -0.00000 100 -0.0152 -0.00000 101 0.1502 0.00000 102 0.2519 0.00000 103 0.2863 0.00000 104 0.3417 0.00000 105 0.3856 0.00000 106 0.4078 0.00000 107 0.5234 0.00000 108 0.5353 0.00000 109 0.5600 0.00000 110 0.6136 0.00000 111 0.6509 0.00000 112 0.6693 0.00000 113 0.6783 0.00000 114 0.7046 0.00000 115 0.7525 0.00000 116 0.7801 0.00000 117 0.8065 0.00000 118 0.8210 0.00000 119 0.8395 0.00000 120 0.8567 0.00000 121 0.9113 0.00000 122 0.9226 0.00000 123 0.9365 0.00000 124 1.0520 0.00000 125 1.0658 0.00000 126 1.0840 0.00000 127 1.0961 0.00000 128 1.1182 0.00000 129 1.1621 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 10.180 13.536 0.001 0.003 -0.001 -0.004 -0.010 0.004 13.536 17.999 0.002 0.004 -0.001 -0.006 -0.014 0.005 0.001 0.002 -4.316 0.001 -0.003 8.446 -0.003 0.005 0.003 0.004 0.001 -4.314 0.001 -0.003 8.441 -0.002 -0.001 -0.001 -0.003 0.001 -4.310 0.005 -0.002 8.434 -0.004 -0.006 8.446 -0.003 0.005 -18.662 0.005 -0.009 -0.010 -0.014 -0.003 8.441 -0.002 0.005 -18.653 0.003 0.004 0.005 0.005 -0.002 8.434 -0.009 0.003 -18.640 total augmentation occupancy for first ion, spin component: 1 7.250 -3.072 0.102 0.203 -0.037 0.015 0.031 -0.006 -3.072 1.329 -0.077 -0.160 0.036 -0.008 -0.018 0.004 0.102 -0.077 1.590 -0.000 -0.004 0.137 -0.003 0.005 0.203 -0.160 -0.000 1.586 0.001 -0.003 0.131 -0.002 -0.037 0.036 -0.004 0.001 1.599 0.005 -0.002 0.124 0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001 0.031 -0.018 -0.003 0.131 -0.002 -0.000 0.011 -0.000 -0.006 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 4993.94785 3985.34158 5424.47248 644.78697 -456.10294 1348.86369 Hartree 6971.34782 6118.90319 7670.75533 545.77305 -384.24421 1299.50861 E(xc) -723.85742 -724.15635 -723.95098 0.27043 -0.29937 -0.06694 Local -13956.62354-12093.33555-15062.78707 -1182.90438 818.72641 -2650.35556 n-local -65.30487 -62.89214 -64.65527 -0.05971 -0.22091 -1.30572 augment 10.94477 10.19815 10.07564 -0.35586 1.45993 -0.05228 Kinetic 2746.31633 2742.21681 2722.25227 -7.13559 20.72098 3.81834 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -10.4663163 -10.9615690 -11.0748456 0.3748956 0.0399023 0.4101420 in kB -1.8632105 -1.9513753 -1.9715407 0.0667388 0.0071034 0.0730134 external PRESSURE = -1.9287088 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 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 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.978E+02 -.311E+02 -.107E+03 -.966E+02 0.297E+02 0.103E+03 -.116E+01 0.136E+01 0.328E+01 -.439E-04 -.845E-05 -.102E-04 0.567E+02 0.183E+03 0.277E+02 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0.446E-04 -.287E+02 -.578E+02 -.553E+02 0.301E+02 0.647E+02 0.569E+02 -.133E+01 -.686E+01 -.166E+01 -.876E-04 -.364E-03 -.930E-04 -.761E+02 0.573E+02 -.449E+02 0.818E+02 -.614E+02 0.464E+02 -.567E+01 0.413E+01 -.148E+01 -.319E-03 0.231E-03 -.929E-04 -.705E+02 0.118E+02 0.649E+02 0.756E+02 -.102E+02 -.697E+02 -.515E+01 -.153E+01 0.478E+01 0.240E-03 0.102E-03 -.155E-03 -.352E+02 0.834E+02 -.330E+02 0.371E+02 -.888E+02 0.373E+02 -.194E+01 0.539E+01 -.431E+01 0.997E-04 -.177E-03 0.222E-03 ----------------------------------------------------------------------------------------------- 0.388E+02 -.584E+02 -.317E+02 -.178E-12 0.114E-12 0.341E-12 -.388E+02 0.584E+02 0.317E+02 0.114E-02 0.744E-03 0.210E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.30964 10.55528 4.77381 -0.000282 -0.000976 -0.005619 7.86790 7.95127 4.04219 0.000225 -0.007195 0.003200 3.96216 9.13072 3.29356 0.001623 0.001317 -0.001343 19.50072 12.76317 7.41550 0.021642 0.006152 0.005335 16.61343 11.61004 7.44816 0.014065 0.012922 0.010638 17.99844 15.50421 7.41330 0.000140 -0.004003 -0.001608 7.92666 9.81471 4.14669 -0.002507 -0.005201 -0.002556 4.90886 10.72465 3.55917 0.002680 0.000634 0.002941 10.66970 10.80029 5.28834 0.001450 0.005224 0.001034 13.33867 9.50663 5.29320 -0.007390 0.008123 -0.032227 11.10116 8.45661 7.15524 -0.001523 -0.002541 0.006378 18.31895 11.48645 6.70100 0.004592 0.011351 0.010801 19.42627 14.49528 6.74232 0.009063 0.001966 -0.006611 19.22221 8.43213 6.64422 0.001241 0.002060 0.000267 17.27479 6.40488 5.58684 -0.004418 0.001811 -0.002754 17.12095 7.32197 8.51298 0.001740 -0.002137 -0.007298 8.30344 10.47373 2.67809 -0.003757 -0.007381 -0.012565 9.12546 10.22173 5.21054 -0.006033 0.004993 0.000243 5.64326 11.24179 2.14478 -0.009624 0.006718 -0.008161 3.84852 11.94628 3.96492 -0.010697 -0.002108 0.007902 18.23683 11.65204 5.05549 -0.015749 0.000352 0.025840 18.90684 9.99061 7.06205 0.020427 -0.005882 0.002542 19.30019 14.27833 5.08528 0.006815 -0.002303 0.002732 20.85386 15.32335 6.97765 0.001239 -0.000679 -0.013147 11.71022 9.54073 5.91346 0.000671 0.000836 -0.012359 10.22700 9.21289 8.43577 0.006092 -0.002084 0.005318 13.98333 11.10747 5.37379 -0.037310 0.003157 -0.027381 17.86111 7.38934 6.91482 -0.001125 0.004893 0.008740 18.17732 7.69721 9.81654 0.011686 0.012860 0.012357 18.32511 5.15049 5.02669 -0.008960 -0.001140 0.009394 5.96095 9.98300 5.65073 0.000200 0.002317 0.000788 6.54523 11.57203 5.13605 0.001077 -0.000938 -0.003121 7.53888 10.87974 2.21785 0.001940 -0.004839 0.000884 7.71298 7.49090 5.02941 -0.003968 -0.003681 0.002988 8.81945 7.57037 3.64082 -0.003045 -0.001834 0.000973 7.06473 7.60996 3.37143 -0.001634 -0.000746 -0.000498 3.16688 9.25514 2.54257 -0.000607 0.001372 0.000044 3.49579 8.77628 4.22629 -0.002095 0.002056 0.001395 4.63383 8.33424 2.93922 -0.002758 -0.003914 0.000165 5.08784 11.70406 1.49703 0.002675 -0.002527 0.006741 2.99646 11.69896 4.35511 0.009180 -0.004546 -0.001917 11.16269 11.19949 3.94075 -0.002681 0.001902 0.000279 10.63693 11.97702 6.20464 -0.002960 -0.001790 0.001136 14.06670 8.46541 6.08629 -0.000826 0.010000 -0.009129 13.40774 9.15724 3.84305 -0.018469 -0.028909 -0.006134 10.15781 7.47395 6.54999 -0.005876 -0.008288 -0.000002 12.28646 7.77196 7.74278 -0.001442 0.000243 -0.000450 9.27880 9.54255 8.27084 -0.009192 -0.000201 -0.002391 10.70713 9.82141 9.09534 -0.006684 -0.001068 -0.002288 14.68901 11.39844 4.69966 -0.005660 -0.015218 -0.022554 14.15497 11.54889 6.27431 -0.060108 0.015084 -0.023973 19.37375 12.79202 8.51147 0.011669 0.003784 -0.003018 20.52230 12.38819 7.22893 0.026963 0.014394 0.002625 18.61143 12.49608 4.72537 -0.006447 -0.001585 0.002208 16.61139 11.41350 8.52962 0.034773 0.018420 0.035943 15.96617 10.86120 6.96963 0.020499 -0.020414 0.034331 16.17178 12.60496 7.27497 0.016835 -0.026827 0.018305 17.97583 16.51260 6.97247 0.000719 0.006213 -0.002355 18.06015 15.61446 8.50753 0.003217 0.002395 -0.003013 17.03610 15.02131 7.18603 -0.001729 0.002068 -0.000888 19.53807 15.02701 4.51591 0.002892 0.002688 -0.005228 20.86495 16.02309 7.64750 0.000328 0.016012 0.013165 19.56765 8.33190 5.19273 0.002681 0.000333 0.002077 20.39783 8.02501 7.46600 0.003746 -0.003380 0.004075 16.02156 5.76480 6.07944 0.001771 0.002836 -0.000175 17.02927 7.26146 4.39304 0.000267 0.004009 -0.002708 16.00446 8.30920 8.60699 0.001342 -0.007891 0.003078 16.60615 5.93265 8.68755 0.003801 -0.002116 -0.000793 18.37486 8.66952 10.04001 -0.004681 -0.009355 -0.004479 18.98853 7.11608 10.01376 -0.002963 0.001122 -0.000559 19.06326 5.37158 4.36276 0.005297 0.000467 -0.009315 18.61061 4.39411 5.64489 -0.004065 0.000615 -0.008247 ----------------------------------------------------------------------------------- total drift: -0.004617 -0.012819 -0.001291 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.4734262001 eV energy without entropy= -383.5236750970 energy(sigma->0) = -383.49017583 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.505 0.017 2.194 3 0.672 1.504 0.017 2.193 4 0.672 1.494 0.013 2.179 5 0.673 1.507 0.017 2.197 6 0.672 1.504 0.017 2.193 7 0.667 0.960 0.333 1.960 8 0.672 0.958 0.318 1.948 9 0.677 0.961 0.266 1.904 10 0.679 0.984 0.238 1.902 11 0.679 0.981 0.235 1.896 12 0.666 0.962 0.336 1.964 13 0.672 0.959 0.318 1.949 14 0.674 0.966 0.275 1.914 15 0.679 0.981 0.236 1.895 16 0.679 0.979 0.236 1.895 17 1.244 2.950 0.010 4.204 18 1.236 2.971 0.005 4.212 19 1.242 2.953 0.010 4.205 20 1.245 2.944 0.010 4.199 21 1.244 2.948 0.010 4.202 22 1.234 2.978 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 2.195 0.006 3.175 26 0.964 2.234 0.014 3.212 27 0.965 2.234 0.014 3.213 28 0.975 2.195 0.006 3.175 29 0.961 2.241 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 0.154 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 0.160 0.004 0.000 0.164 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 0.164 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 0.153 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 0.165 -------------------------------------------------- tot 33.10 55.78 3.03 91.91 total amount of memory used by VASP MPI-rank0 563013. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7981. 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): 706.237 User time (sec): 632.202 System time (sec): 74.035 Elapsed time (sec): 708.805 Maximum memory used (kb): 1305064. Average memory used (kb): N/A Minor page faults: 390661 Major page faults: 0 Voluntary context switches: 12653