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 01:10:21 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 0.216 0.527 0.327- 31 1.10 32 1.10 8 1.86 7 1.89 2 0.267 0.397 0.278- 34 1.10 35 1.10 36 1.10 7 1.87 3 0.137 0.456 0.228- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.645 0.639 0.486- 53 1.10 52 1.10 13 1.86 12 1.88 5 0.549 0.582 0.489- 56 1.10 55 1.10 57 1.10 12 1.86 6 0.595 0.776 0.486- 60 1.10 58 1.10 59 1.10 13 1.87 7 0.269 0.490 0.285- 17 1.65 18 1.65 2 1.87 1 1.89 8 0.169 0.535 0.246- 20 1.67 19 1.68 1 1.86 3 1.87 9 0.361 0.539 0.361- 42 1.49 43 1.49 18 1.65 25 1.75 10 0.450 0.474 0.361- 45 1.49 44 1.50 27 1.73 25 1.74 11 0.375 0.422 0.486- 47 1.49 46 1.49 26 1.72 25 1.76 12 0.606 0.575 0.438- 22 1.65 21 1.66 5 1.86 4 1.88 13 0.642 0.726 0.441- 24 1.67 23 1.68 4 1.86 6 1.87 14 0.635 0.423 0.434- 64 1.49 63 1.50 22 1.64 28 1.73 15 0.571 0.321 0.364- 65 1.49 66 1.49 30 1.73 28 1.76 16 0.565 0.367 0.559- 67 1.49 68 1.49 29 1.72 28 1.76 17 0.282 0.523 0.187- 33 0.98 7 1.65 18 0.309 0.510 0.356- 9 1.65 7 1.65 19 0.193 0.561 0.151- 40 0.97 8 1.68 20 0.133 0.596 0.273- 41 0.97 8 1.67 21 0.603 0.584 0.329- 54 0.98 12 1.66 22 0.625 0.500 0.462- 14 1.64 12 1.65 23 0.638 0.715 0.331- 61 0.97 13 1.68 24 0.690 0.767 0.457- 62 0.97 13 1.67 25 0.396 0.476 0.403- 10 1.74 9 1.75 11 1.76 26 0.346 0.460 0.571- 48 1.02 49 1.02 11 1.72 27 0.470 0.554 0.365- 51 1.02 50 1.02 10 1.73 28 0.590 0.370 0.453- 14 1.73 15 1.76 16 1.76 29 0.601 0.386 0.646- 69 1.02 70 1.02 16 1.72 30 0.606 0.258 0.327- 71 1.02 72 1.02 15 1.73 31 0.204 0.498 0.385- 1 1.10 32 0.223 0.578 0.351- 1 1.10 33 0.257 0.543 0.156- 17 0.98 34 0.262 0.374 0.344- 2 1.10 35 0.299 0.378 0.251- 2 1.10 36 0.241 0.380 0.233- 2 1.10 37 0.111 0.462 0.178- 3 1.10 38 0.122 0.438 0.290- 3 1.10 39 0.160 0.416 0.204- 3 1.10 40 0.175 0.584 0.108- 19 0.97 41 0.105 0.584 0.299- 20 0.97 42 0.377 0.559 0.271- 9 1.49 43 0.360 0.598 0.422- 9 1.49 44 0.474 0.422 0.414- 10 1.50 45 0.452 0.457 0.265- 10 1.49 46 0.344 0.373 0.445- 11 1.49 47 0.415 0.388 0.525- 11 1.49 48 0.315 0.476 0.560- 26 1.02 49 0.362 0.490 0.615- 26 1.02 50 0.495 0.569 0.322- 27 1.02 51 0.476 0.577 0.425- 27 1.02 52 0.641 0.641 0.559- 4 1.10 53 0.679 0.620 0.474- 4 1.10 54 0.615 0.626 0.307- 21 0.98 55 0.549 0.572 0.561- 5 1.10 56 0.528 0.544 0.457- 5 1.10 57 0.534 0.631 0.477- 5 1.10 58 0.594 0.827 0.456- 6 1.10 59 0.597 0.782 0.559- 6 1.10 60 0.563 0.752 0.471- 6 1.10 61 0.646 0.752 0.293- 23 0.97 62 0.690 0.802 0.501- 24 0.97 63 0.647 0.418 0.338- 14 1.50 64 0.675 0.402 0.489- 14 1.49 65 0.529 0.289 0.397- 15 1.49 66 0.562 0.364 0.285- 15 1.49 67 0.528 0.417 0.566- 16 1.49 68 0.548 0.298 0.571- 16 1.49 69 0.607 0.434 0.661- 29 1.02 70 0.628 0.357 0.659- 29 1.02 71 0.630 0.270 0.282- 30 1.02 72 0.615 0.221 0.368- 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) 0.215505070 0.526801820 0.326691170 0.267487630 0.396640840 0.277884410 0.137263860 0.455562000 0.227961290 0.644798210 0.639070240 0.485919320 0.549190130 0.581794780 0.488842950 0.594748440 0.776130350 0.485818490 0.269447770 0.489826510 0.284922900 0.168811720 0.535259590 0.245696900 0.360925920 0.539027220 0.360962420 0.449520290 0.474128360 0.360940940 0.375217990 0.421948790 0.485563680 0.605571150 0.575314890 0.438388160 0.642338400 0.725650780 0.441088410 0.635490340 0.422528030 0.434440740 0.570696780 0.321034850 0.364058840 0.565378410 0.367079660 0.558799880 0.282033330 0.522898100 0.187091950 0.309437490 0.510153610 0.355819130 0.193327650 0.561174310 0.151480050 0.133467620 0.596351390 0.272659970 0.602726920 0.583509940 0.328561750 0.624939890 0.500440440 0.462309190 0.638077510 0.714865530 0.330592950 0.689903220 0.767041290 0.456799540 0.395532530 0.476056000 0.402696260 0.346118540 0.459701830 0.570831050 0.470416660 0.554490430 0.365460000 0.590200570 0.370382660 0.452640030 0.600740990 0.385818310 0.645797110 0.605631480 0.258423510 0.326668360 0.203902490 0.498190080 0.385174930 0.223354800 0.577627640 0.350876960 0.256510370 0.543024420 0.156343290 0.262326420 0.373649640 0.343715450 0.299201760 0.377598440 0.251122430 0.240707510 0.379534190 0.233199930 0.110749310 0.461769980 0.177910060 0.121736980 0.437829440 0.290163730 0.159681460 0.415769880 0.204354350 0.174819680 0.584216060 0.108240720 0.105078830 0.584054340 0.298734960 0.377277400 0.558995030 0.271121710 0.359777720 0.597841130 0.422003010 0.474103530 0.422452220 0.414168930 0.452209160 0.456991360 0.264675270 0.343800950 0.372764000 0.445122080 0.414735500 0.387665560 0.524624830 0.314524720 0.476195160 0.559835510 0.362129950 0.490098070 0.614767460 0.494649750 0.569050580 0.322022200 0.476247670 0.576560440 0.425413660 0.640548690 0.640549470 0.558975540 0.678816770 0.620299400 0.473513920 0.615202820 0.625790740 0.306619350 0.548615490 0.571592980 0.560608040 0.528122830 0.543916620 0.457148710 0.533979940 0.631074500 0.476614410 0.593981460 0.826562210 0.456428200 0.596798070 0.781647920 0.558771520 0.562671190 0.751985830 0.470644780 0.646054660 0.752305360 0.292666810 0.690288370 0.802084650 0.501398630 0.647043630 0.417534180 0.337673510 0.674692500 0.402243760 0.489248670 0.528872670 0.289205170 0.396942410 0.562456310 0.364034230 0.284546350 0.528302350 0.416502280 0.565511740 0.548297690 0.297605950 0.570860940 0.607279660 0.434423610 0.661028000 0.627764120 0.356707050 0.659191120 0.630246830 0.269551430 0.282495920 0.615169290 0.220701910 0.367940230 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) 0.21550507 0.52680182 0.32669117 0.26748763 0.39664084 0.27788441 0.13726386 0.45556200 0.22796129 0.64479821 0.63907024 0.48591932 0.54919013 0.58179478 0.48884295 0.59474844 0.77613035 0.48581849 0.26944777 0.48982651 0.28492290 0.16881172 0.53525959 0.24569690 0.36092592 0.53902722 0.36096242 0.44952029 0.47412836 0.36094094 0.37521799 0.42194879 0.48556368 0.60557115 0.57531489 0.43838816 0.64233840 0.72565078 0.44108841 0.63549034 0.42252803 0.43444074 0.57069678 0.32103485 0.36405884 0.56537841 0.36707966 0.55879988 0.28203333 0.52289810 0.18709195 0.30943749 0.51015361 0.35581913 0.19332765 0.56117431 0.15148005 0.13346762 0.59635139 0.27265997 0.60272692 0.58350994 0.32856175 0.62493989 0.50044044 0.46230919 0.63807751 0.71486553 0.33059295 0.68990322 0.76704129 0.45679954 0.39553253 0.47605600 0.40269626 0.34611854 0.45970183 0.57083105 0.47041666 0.55449043 0.36546000 0.59020057 0.37038266 0.45264003 0.60074099 0.38581831 0.64579711 0.60563148 0.25842351 0.32666836 0.20390249 0.49819008 0.38517493 0.22335480 0.57762764 0.35087696 0.25651037 0.54302442 0.15634329 0.26232642 0.37364964 0.34371545 0.29920176 0.37759844 0.25112243 0.24070751 0.37953419 0.23319993 0.11074931 0.46176998 0.17791006 0.12173698 0.43782944 0.29016373 0.15968146 0.41576988 0.20435435 0.17481968 0.58421606 0.10824072 0.10507883 0.58405434 0.29873496 0.37727740 0.55899503 0.27112171 0.35977772 0.59784113 0.42200301 0.47410353 0.42245222 0.41416893 0.45220916 0.45699136 0.26467527 0.34380095 0.37276400 0.44512208 0.41473550 0.38766556 0.52462483 0.31452472 0.47619516 0.55983551 0.36212995 0.49009807 0.61476746 0.49464975 0.56905058 0.32202220 0.47624767 0.57656044 0.42541366 0.64054869 0.64054947 0.55897554 0.67881677 0.62029940 0.47351392 0.61520282 0.62579074 0.30661935 0.54861549 0.57159298 0.56060804 0.52812283 0.54391662 0.45714871 0.53397994 0.63107450 0.47661441 0.59398146 0.82656221 0.45642820 0.59679807 0.78164792 0.55877152 0.56267119 0.75198583 0.47064478 0.64605466 0.75230536 0.29266681 0.69028837 0.80208465 0.50139863 0.64704363 0.41753418 0.33767351 0.67469250 0.40224376 0.48924867 0.52887267 0.28920517 0.39694241 0.56245631 0.36403423 0.28454635 0.52830235 0.41650228 0.56551174 0.54829769 0.29760595 0.57086094 0.60727966 0.43442361 0.66102800 0.62776412 0.35670705 0.65919112 0.63024683 0.26955143 0.28249592 0.61516929 0.22070191 0.36794023 position of ions in cartesian coordinates (Angst): 6.46515210 10.53603640 4.90036755 8.02462890 7.93281680 4.16826615 4.11791580 9.11124000 3.41941935 19.34394630 12.78140480 7.28878980 16.47570390 11.63589560 7.33264425 17.84245320 15.52260700 7.28727735 8.08343310 9.79653020 4.27384350 5.06435160 10.70519180 3.68545350 10.82777760 10.78054440 5.41443630 13.48560870 9.48256720 5.41411410 11.25653970 8.43897580 7.28345520 18.16713450 11.50629780 6.57582240 19.27015200 14.51301560 6.61632615 19.06471020 8.45056060 6.51661110 17.12090340 6.42069700 5.46088260 16.96135230 7.34159320 8.38199820 8.46099990 10.45796200 2.80637925 9.28312470 10.20307220 5.33728695 5.79982950 11.22348620 2.27220075 4.00402860 11.92702780 4.08989955 18.08180760 11.67019880 4.92842625 18.74819670 10.00880880 6.93463785 19.14232530 14.29731060 4.95889425 20.69709660 15.34082580 6.85199310 11.86597590 9.52112000 6.04044390 10.38355620 9.19403660 8.56246575 14.11249980 11.08980860 5.48190000 17.70601710 7.40765320 6.78960045 18.02222970 7.71636620 9.68695665 18.16894440 5.16847020 4.90002540 6.11707470 9.96380160 5.77762395 6.70064400 11.55255280 5.26315440 7.69531110 10.86048840 2.34514935 7.86979260 7.47299280 5.15573175 8.97605280 7.55196880 3.76683645 7.22122530 7.59068380 3.49799895 3.32247930 9.23539960 2.66865090 3.65210940 8.75658880 4.35245595 4.79044380 8.31539760 3.06531525 5.24459040 11.68432120 1.62361080 3.15236490 11.68108680 4.48102440 11.31832200 11.17990060 4.06682565 10.79333160 11.95682260 6.33004515 14.22310590 8.44904440 6.21253395 13.56627480 9.13982720 3.97012905 10.31402850 7.45528000 6.67683120 12.44206500 7.75331120 7.86937245 9.43574160 9.52390320 8.39753265 10.86389850 9.80196140 9.22151190 14.83949250 11.38101160 4.83033300 14.28743010 11.53120880 6.38120490 19.21646070 12.81098940 8.38463310 20.36450310 12.40598800 7.10270880 18.45608460 12.51581480 4.59929025 16.45846470 11.43185960 8.40912060 15.84368490 10.87833240 6.85723065 16.01939820 12.62149000 7.14921615 17.81944380 16.53124420 6.84642300 17.90394210 15.63295840 8.38157280 16.88013570 15.03971660 7.05967170 19.38163980 15.04610720 4.39000215 20.70865110 16.04169300 7.52097945 19.41130890 8.35068360 5.06510265 20.24077500 8.04487520 7.33873005 15.86618010 5.78410340 5.95413615 16.87368930 7.28068460 4.26819525 15.84907050 8.33004560 8.48267610 16.44893070 5.95211900 8.56291410 18.21838980 8.68847220 9.91542000 18.83292360 7.13414100 9.88786680 18.90740490 5.39102860 4.23743880 18.45507870 4.41403820 5.51910345 -------------------------------------------------------------------------------------------------------- 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 563019. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7987. 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 2391 Maximum index for augmentation-charges 1423 (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) : 0.1451377E+04 (-0.4422595E+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 = 14858.18886763 -Hartree energ DENC = -20373.86298371 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.27893860 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.00530819 eigenvalues EBANDS = -1103.07270147 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1451.37676503 eV energy without entropy = 1451.38207322 energy(sigma->0) = 1451.37853443 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 426 total energy-change (2. order) :-0.1223560E+04 (-0.1147494E+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 = 14858.18886763 -Hartree energ DENC = -20373.86298371 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.27893860 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.05458187 eigenvalues EBANDS = -2326.69253588 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 227.81682069 eV energy without entropy = 227.76223881 energy(sigma->0) = 227.79862673 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.5931728E+03 (-0.5898628E+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 = 14858.18886763 -Hartree energ DENC = -20373.86298371 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.27893860 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03250838 eigenvalues EBANDS = -2919.84326112 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -365.35597803 eV energy without entropy = -365.38848642 energy(sigma->0) = -365.36681416 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.6783382E+02 (-0.6757941E+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 = 14858.18886763 -Hartree energ DENC = -20373.86298371 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.27893860 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03928809 eigenvalues EBANDS = -2987.68385637 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.18979358 eV energy without entropy = -433.22908167 energy(sigma->0) = -433.20288961 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1482928E+01 (-0.1480515E+01) number of electron 184.0000048 magnetization augmentation part 8.2884017 magnetization Broyden mixing: rms(total) = 0.42659E+01 rms(broyden)= 0.42634E+01 rms(prec ) = 0.44256E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14858.18886763 -Hartree energ DENC = -20373.86298371 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.27893860 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03967799 eigenvalues EBANDS = -2989.16717398 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.67272130 eV energy without entropy = -434.71239929 energy(sigma->0) = -434.68594729 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4583966E+02 (-0.1483719E+02) number of electron 184.0000032 magnetization augmentation part 6.3915612 magnetization Broyden mixing: rms(total) = 0.20824E+01 rms(broyden)= 0.20816E+01 rms(prec ) = 0.21207E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1510 1.1510 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14858.18886763 -Hartree energ DENC = -20802.21721429 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.52935504 PAW double counting = 10133.65502362 -9988.16991310 entropy T*S EENTRO = 0.05081402 eigenvalues EBANDS = -2535.11169754 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.83305902 eV energy without entropy = -388.88387304 energy(sigma->0) = -388.84999702 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3439455E+01 (-0.1334693E+01) number of electron 184.0000032 magnetization augmentation part 6.1012404 magnetization Broyden mixing: rms(total) = 0.10423E+01 rms(broyden)= 0.10420E+01 rms(prec ) = 0.10676E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2868 1.2868 1.2868 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14858.18886763 -Hartree energ DENC = -20945.14212828 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.69215752 PAW double counting = 15042.35478069 -14897.59250852 entropy T*S EENTRO = 0.03668282 eigenvalues EBANDS = -2396.17316179 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.39360434 eV energy without entropy = -385.43028716 energy(sigma->0) = -385.40583195 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1443142E+01 (-0.2567602E+00) number of electron 184.0000032 magnetization augmentation part 6.1975525 magnetization Broyden mixing: rms(total) = 0.43835E+00 rms(broyden)= 0.43827E+00 rms(prec ) = 0.45770E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4611 2.2437 1.0698 1.0698 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14858.18886763 -Hartree energ DENC = -21019.02068334 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.66350058 PAW double counting = 17274.65989705 -17130.11222047 entropy T*S EENTRO = 0.04036512 eigenvalues EBANDS = -2324.61189487 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.95046270 eV energy without entropy = -383.99082783 energy(sigma->0) = -383.96391774 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5304429E+00 (-0.1689513E+00) number of electron 184.0000033 magnetization augmentation part 6.1704481 magnetization Broyden mixing: rms(total) = 0.13449E+00 rms(broyden)= 0.13434E+00 rms(prec ) = 0.15294E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3137 2.2862 1.1061 0.9313 0.9313 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14858.18886763 -Hartree energ DENC = -21100.04742918 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.74146963 PAW double counting = 18938.00268413 -18793.75903189 entropy T*S EENTRO = 0.02052302 eigenvalues EBANDS = -2246.80880873 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42001979 eV energy without entropy = -383.44054281 energy(sigma->0) = -383.42686080 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.9384735E-01 (-0.1721878E-01) number of electron 184.0000032 magnetization augmentation part 6.1605675 magnetization Broyden mixing: rms(total) = 0.11720E+00 rms(broyden)= 0.11711E+00 rms(prec ) = 0.13547E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2356 2.2581 1.1916 0.9056 0.9113 0.9113 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14858.18886763 -Hartree energ DENC = -21118.81327648 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.26006613 PAW double counting = 19033.42919840 -18889.16274488 entropy T*S EENTRO = 0.05247452 eigenvalues EBANDS = -2228.52246335 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.32617244 eV energy without entropy = -383.37864696 energy(sigma->0) = -383.34366395 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.1388447E-01 (-0.5240203E-01) number of electron 184.0000033 magnetization augmentation part 6.1620041 magnetization Broyden mixing: rms(total) = 0.87554E-01 rms(broyden)= 0.87296E-01 rms(prec ) = 0.10262E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1392 2.2877 1.2867 0.9158 0.9158 0.7148 0.7148 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14858.18886763 -Hartree energ DENC = -21129.21646112 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.41936650 PAW double counting = 19028.94464916 -18884.63849204 entropy T*S EENTRO = 0.04809968 eigenvalues EBANDS = -2218.30002337 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.31228797 eV energy without entropy = -383.36038765 energy(sigma->0) = -383.32832120 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.3093122E-01 (-0.3926551E-02) number of electron 184.0000033 magnetization augmentation part 6.1577557 magnetization Broyden mixing: rms(total) = 0.73206E-01 rms(broyden)= 0.73143E-01 rms(prec ) = 0.87279E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1259 2.2165 1.4640 1.1129 1.1129 0.9013 0.5370 0.5370 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14858.18886763 -Hartree energ DENC = -21139.86256656 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.66542749 PAW double counting = 19059.48134997 -18915.15531029 entropy T*S EENTRO = 0.05046663 eigenvalues EBANDS = -2207.89129722 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.28135675 eV energy without entropy = -383.33182339 energy(sigma->0) = -383.29817897 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.4316071E-02 (-0.2404552E-02) number of electron 184.0000032 magnetization augmentation part 6.1577488 magnetization Broyden mixing: rms(total) = 0.90328E-01 rms(broyden)= 0.90202E-01 rms(prec ) = 0.10305E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1262 2.1637 2.1637 1.0837 1.0837 0.6951 0.6951 0.6604 0.4639 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14858.18886763 -Hartree energ DENC = -21150.60519878 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.82024701 PAW double counting = 19039.85856497 -18895.49828744 entropy T*S EENTRO = 0.05419687 eigenvalues EBANDS = -2197.33713654 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.27704068 eV energy without entropy = -383.33123756 energy(sigma->0) = -383.29510631 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 372 total energy-change (2. order) : 0.1518443E-01 (-0.1614227E-01) number of electron 184.0000033 magnetization augmentation part 6.1532216 magnetization Broyden mixing: rms(total) = 0.67932E-01 rms(broyden)= 0.67597E-01 rms(prec ) = 0.78859E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0986 2.3006 2.3006 1.1125 1.1125 0.8937 0.7003 0.7003 0.3834 0.3834 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14858.18886763 -Hartree energ DENC = -21163.35654688 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.02065691 PAW double counting = 19015.86212530 -18871.46848269 entropy T*S EENTRO = 0.05102672 eigenvalues EBANDS = -2184.80120884 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.26185625 eV energy without entropy = -383.31288297 energy(sigma->0) = -383.27886516 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) : 0.3413674E-02 (-0.1100881E-01) number of electron 184.0000032 magnetization augmentation part 6.1513531 magnetization Broyden mixing: rms(total) = 0.59283E-01 rms(broyden)= 0.59024E-01 rms(prec ) = 0.68430E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1184 2.5464 2.5464 1.1101 1.1101 0.9441 0.9441 0.6441 0.6441 0.3475 0.3475 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14858.18886763 -Hartree energ DENC = -21172.59069241 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16425361 PAW double counting = 19009.08411800 -18864.67333179 entropy T*S EENTRO = 0.05038250 eigenvalues EBANDS = -2175.72374571 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.25844258 eV energy without entropy = -383.30882508 energy(sigma->0) = -383.27523675 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.4060169E-02 (-0.2330330E-02) number of electron 184.0000032 magnetization augmentation part 6.1516798 magnetization Broyden mixing: rms(total) = 0.28786E-01 rms(broyden)= 0.28738E-01 rms(prec ) = 0.35241E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1307 2.7292 2.7292 1.0811 1.0811 0.9566 0.9248 0.9248 0.6739 0.6739 0.3314 0.3314 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14858.18886763 -Hartree energ DENC = -21182.67672436 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.30967497 PAW double counting = 19005.45340967 -18861.02723099 entropy T*S EENTRO = 0.05059719 eigenvalues EBANDS = -2165.79468211 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.25438241 eV energy without entropy = -383.30497960 energy(sigma->0) = -383.27124814 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.3965025E-02 (-0.5588272E-03) number of electron 184.0000032 magnetization augmentation part 6.1514189 magnetization Broyden mixing: rms(total) = 0.26643E-01 rms(broyden)= 0.26613E-01 rms(prec ) = 0.31654E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1504 3.0738 2.6088 1.0173 1.0173 1.1035 1.1035 0.9233 0.9233 0.6769 0.6769 0.3402 0.3402 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14858.18886763 -Hartree energ DENC = -21190.81015789 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.39634394 PAW double counting = 18992.50416927 -18848.06633048 entropy T*S EENTRO = 0.05137516 eigenvalues EBANDS = -2157.76432066 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.25834743 eV energy without entropy = -383.30972260 energy(sigma->0) = -383.27547249 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.7085948E-02 (-0.5095319E-03) number of electron 184.0000032 magnetization augmentation part 6.1500522 magnetization Broyden mixing: rms(total) = 0.15291E-01 rms(broyden)= 0.15253E-01 rms(prec ) = 0.19385E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2334 3.6827 2.5106 1.4234 1.4234 1.1218 1.1218 0.9736 0.8781 0.8781 0.6708 0.6708 0.3397 0.3397 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14858.18886763 -Hartree energ DENC = -21197.43526608 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.44868868 PAW double counting = 18981.15792015 -18836.71587461 entropy T*S EENTRO = 0.05001253 eigenvalues EBANDS = -2151.20148727 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.26543338 eV energy without entropy = -383.31544591 energy(sigma->0) = -383.28210423 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1235854E-01 (-0.5577829E-03) number of electron 184.0000032 magnetization augmentation part 6.1496527 magnetization Broyden mixing: rms(total) = 0.15681E-01 rms(broyden)= 0.15623E-01 rms(prec ) = 0.17722E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2418 4.2380 2.4790 1.4868 1.4868 0.6703 0.6703 1.0647 1.0647 1.0026 0.8845 0.8291 0.8291 0.3394 0.3394 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14858.18886763 -Hartree energ DENC = -21206.09345181 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.50585196 PAW double counting = 18972.40684186 -18827.96053216 entropy T*S EENTRO = 0.05001337 eigenvalues EBANDS = -2142.61708837 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.27779192 eV energy without entropy = -383.32780530 energy(sigma->0) = -383.29446305 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.3289662E-02 (-0.1467455E-03) number of electron 184.0000032 magnetization augmentation part 6.1499102 magnetization Broyden mixing: rms(total) = 0.11269E-01 rms(broyden)= 0.11266E-01 rms(prec ) = 0.12664E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1909 4.3224 2.4473 1.5565 1.3294 1.0334 1.0334 0.6693 0.6693 0.9920 0.9920 0.7369 0.7011 0.7011 0.3396 0.3396 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14858.18886763 -Hartree energ DENC = -21208.74834044 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.52191048 PAW double counting = 18968.25325142 -18823.80528111 entropy T*S EENTRO = 0.05010708 eigenvalues EBANDS = -2139.98330225 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.28108159 eV energy without entropy = -383.33118867 energy(sigma->0) = -383.29778395 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.2140318E-02 (-0.2891738E-04) number of electron 184.0000032 magnetization augmentation part 6.1496807 magnetization Broyden mixing: rms(total) = 0.94399E-02 rms(broyden)= 0.94378E-02 rms(prec ) = 0.10812E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2574 4.4865 2.3438 2.0220 1.3334 1.3334 1.2632 0.9890 0.9890 0.8971 0.8971 0.6695 0.6695 0.7732 0.7732 0.3395 0.3395 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14858.18886763 -Hartree energ DENC = -21209.45491111 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.52599956 PAW double counting = 18970.96407832 -18826.51682138 entropy T*S EENTRO = 0.04990286 eigenvalues EBANDS = -2139.28204338 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.28322191 eV energy without entropy = -383.33312477 energy(sigma->0) = -383.29985619 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.7710463E-02 (-0.6909257E-04) number of electron 184.0000032 magnetization augmentation part 6.1498465 magnetization Broyden mixing: rms(total) = 0.73220E-02 rms(broyden)= 0.73082E-02 rms(prec ) = 0.84970E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3726 5.8416 2.6983 2.2102 1.8170 1.2418 1.2418 1.1200 1.1200 0.6703 0.6703 0.8570 0.8701 0.8701 0.7131 0.7131 0.3395 0.3395 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14858.18886763 -Hartree energ DENC = -21211.65451417 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.52588481 PAW double counting = 18979.19622747 -18834.74975935 entropy T*S EENTRO = 0.05034975 eigenvalues EBANDS = -2137.08969411 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.29093237 eV energy without entropy = -383.34128211 energy(sigma->0) = -383.30771562 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.6236796E-02 (-0.4941578E-04) number of electron 184.0000032 magnetization augmentation part 6.1497789 magnetization Broyden mixing: rms(total) = 0.61461E-02 rms(broyden)= 0.61394E-02 rms(prec ) = 0.68516E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3966 6.5451 2.8345 2.3722 1.3161 1.3161 1.3125 1.1932 1.1932 0.9402 0.9402 0.6703 0.6703 0.9315 0.7663 0.7287 0.7287 0.3395 0.3395 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14858.18886763 -Hartree energ DENC = -21213.96645474 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.52526853 PAW double counting = 18979.75533020 -18835.30801521 entropy T*S EENTRO = 0.05044792 eigenvalues EBANDS = -2134.78431909 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.29716916 eV energy without entropy = -383.34761709 energy(sigma->0) = -383.31398514 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1264857E-02 (-0.2277124E-04) number of electron 184.0000032 magnetization augmentation part 6.1495556 magnetization Broyden mixing: rms(total) = 0.26677E-02 rms(broyden)= 0.26588E-02 rms(prec ) = 0.30873E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3847 6.7561 2.9592 2.3681 1.3415 1.3415 1.0564 1.0564 1.1950 1.0895 1.0895 0.8685 0.8729 0.8729 0.6701 0.6701 0.7114 0.7114 0.3395 0.3395 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14858.18886763 -Hartree energ DENC = -21214.40151682 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.52623617 PAW double counting = 18977.28301602 -18832.83545732 entropy T*S EENTRO = 0.05027615 eigenvalues EBANDS = -2134.35156146 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.29843402 eV energy without entropy = -383.34871017 energy(sigma->0) = -383.31519274 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1458822E-02 (-0.7236204E-05) number of electron 184.0000032 magnetization augmentation part 6.1494942 magnetization Broyden mixing: rms(total) = 0.16599E-02 rms(broyden)= 0.16497E-02 rms(prec ) = 0.20684E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4672 7.2406 3.4811 2.3623 1.7642 1.3795 1.3795 1.2085 1.2085 1.0592 1.0592 0.6702 0.6702 1.1129 0.8663 0.8663 0.8932 0.7217 0.7217 0.3395 0.3395 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14858.18886763 -Hartree energ DENC = -21214.52835751 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.52260083 PAW double counting = 18977.47637146 -18833.02895718 entropy T*S EENTRO = 0.05017799 eigenvalues EBANDS = -2134.22230166 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.29989284 eV energy without entropy = -383.35007083 energy(sigma->0) = -383.31661884 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 273 total energy-change (2. order) :-0.3114036E-02 (-0.2012783E-04) number of electron 184.0000032 magnetization augmentation part 6.1494954 magnetization Broyden mixing: rms(total) = 0.12676E-02 rms(broyden)= 0.12660E-02 rms(prec ) = 0.14458E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5047 7.6410 3.9843 2.4066 2.4066 1.3856 1.3856 1.0755 1.0755 1.1667 1.1667 0.6702 0.6702 0.9185 0.9185 0.9192 0.9192 0.7244 0.7244 0.7608 0.3395 0.3395 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14858.18886763 -Hartree energ DENC = -21214.81482749 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.51636358 PAW double counting = 18978.64816821 -18834.20054324 entropy T*S EENTRO = 0.05031038 eigenvalues EBANDS = -2133.93305155 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.30300688 eV energy without entropy = -383.35331726 energy(sigma->0) = -383.31977701 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.7783688E-03 (-0.4199739E-05) number of electron 184.0000032 magnetization augmentation part 6.1494511 magnetization Broyden mixing: rms(total) = 0.13368E-02 rms(broyden)= 0.13354E-02 rms(prec ) = 0.14780E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4857 7.7239 4.0275 2.3618 2.3618 1.4034 1.4034 1.0747 1.0747 1.2130 1.2130 0.6702 0.6702 0.9668 0.9668 0.7260 0.7260 0.3395 0.3395 0.8980 0.8980 0.9219 0.7064 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14858.18886763 -Hartree energ DENC = -21214.89892930 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.51484544 PAW double counting = 18978.15096479 -18833.70306437 entropy T*S EENTRO = 0.05023511 eigenvalues EBANDS = -2133.84841014 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.30378525 eV energy without entropy = -383.35402036 energy(sigma->0) = -383.32053028 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 246 total energy-change (2. order) :-0.2130099E-03 (-0.6707345E-06) number of electron 184.0000032 magnetization augmentation part 6.1494249 magnetization Broyden mixing: rms(total) = 0.93321E-03 rms(broyden)= 0.93300E-03 rms(prec ) = 0.10483E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5212 7.9042 4.2291 2.4122 2.4122 1.6323 1.6323 1.3116 1.3116 1.1168 1.1168 0.6702 0.6702 0.9938 0.9938 1.0120 1.0120 0.7265 0.7265 0.8265 0.8265 0.7717 0.3395 0.3395 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14858.18886763 -Hartree energ DENC = -21214.91213663 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.51458429 PAW double counting = 18978.28154685 -18833.83375020 entropy T*S EENTRO = 0.05022455 eigenvalues EBANDS = -2133.83504034 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.30399826 eV energy without entropy = -383.35422281 energy(sigma->0) = -383.32073977 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.4021296E-03 (-0.1323467E-05) number of electron 184.0000032 magnetization augmentation part 6.1494143 magnetization Broyden mixing: rms(total) = 0.10231E-02 rms(broyden)= 0.10228E-02 rms(prec ) = 0.11403E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5758 8.3116 5.1449 2.6159 2.6159 1.4559 1.4559 1.4365 1.4365 1.2661 1.0451 1.0451 1.0712 1.0712 0.6702 0.6702 0.9543 0.9543 0.7247 0.7247 0.8594 0.8594 0.7512 0.3395 0.3395 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14858.18886763 -Hartree energ DENC = -21214.95577195 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.51429817 PAW double counting = 18978.39208052 -18833.94433799 entropy T*S EENTRO = 0.05020761 eigenvalues EBANDS = -2133.79144996 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.30440039 eV energy without entropy = -383.35460799 energy(sigma->0) = -383.32113626 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1981660E-03 (-0.1460166E-05) number of electron 184.0000032 magnetization augmentation part 6.1494409 magnetization Broyden mixing: rms(total) = 0.49292E-03 rms(broyden)= 0.48608E-03 rms(prec ) = 0.55269E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5620 8.3933 5.2902 2.8078 2.4341 1.5302 1.5302 1.5974 1.5974 1.0911 1.0911 0.6702 0.6702 1.0431 1.0431 1.1310 0.7254 0.7254 0.9799 0.8885 0.8885 0.8250 0.8250 0.3395 0.3395 0.5937 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14858.18886763 -Hartree energ DENC = -21214.98052191 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.51417208 PAW double counting = 18978.33251655 -18833.88474166 entropy T*S EENTRO = 0.05023987 eigenvalues EBANDS = -2133.76683670 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.30459855 eV energy without entropy = -383.35483842 energy(sigma->0) = -383.32134517 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.5848282E-04 (-0.3356754E-06) number of electron 184.0000032 magnetization augmentation part 6.1494343 magnetization Broyden mixing: rms(total) = 0.36019E-03 rms(broyden)= 0.36002E-03 rms(prec ) = 0.40795E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5696 8.4487 5.5049 2.8779 2.4478 1.9146 1.6261 1.6261 1.1443 1.1443 1.1627 1.1627 1.1920 0.6702 0.6702 1.0164 1.0164 0.9000 0.9000 0.7251 0.7251 0.3395 0.3395 0.9697 0.8578 0.7138 0.7138 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14858.18886763 -Hartree energ DENC = -21214.99152278 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.51431937 PAW double counting = 18978.32281123 -18833.87505176 entropy T*S EENTRO = 0.05024118 eigenvalues EBANDS = -2133.75602750 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.30465704 eV energy without entropy = -383.35489821 energy(sigma->0) = -383.32140410 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.6607264E-04 (-0.2268981E-06) number of electron 184.0000032 magnetization augmentation part 6.1494364 magnetization Broyden mixing: rms(total) = 0.21972E-03 rms(broyden)= 0.21941E-03 rms(prec ) = 0.24366E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5878 8.5372 5.6682 2.9557 2.5503 2.1694 1.6930 1.6930 1.3972 1.3972 1.0865 1.0865 0.6702 0.6702 0.3395 0.3395 0.7253 0.7253 1.0006 1.0006 1.0745 1.0745 1.0131 0.8971 0.8971 0.7528 0.7279 0.7279 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14858.18886763 -Hartree energ DENC = -21214.99658286 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.51420182 PAW double counting = 18978.21505962 -18833.76734345 entropy T*S EENTRO = 0.05023272 eigenvalues EBANDS = -2133.75086418 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.30472311 eV energy without entropy = -383.35495583 energy(sigma->0) = -383.32146735 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.2987948E-04 (-0.1414074E-06) number of electron 184.0000032 magnetization augmentation part 6.1494370 magnetization Broyden mixing: rms(total) = 0.16771E-03 rms(broyden)= 0.16666E-03 rms(prec ) = 0.18610E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6301 8.5842 6.0813 3.2718 2.6905 1.9878 1.9878 1.5503 1.5503 1.5760 1.3150 1.3150 1.0786 1.0786 0.6702 0.6702 0.3395 0.3395 0.7251 0.7251 0.9954 0.9954 0.9524 0.9524 1.0351 0.8791 0.8791 0.7326 0.6841 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14858.18886763 -Hartree energ DENC = -21215.00249459 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.51417431 PAW double counting = 18978.19845743 -18833.75075748 entropy T*S EENTRO = 0.05023314 eigenvalues EBANDS = -2133.74493902 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.30475299 eV energy without entropy = -383.35498613 energy(sigma->0) = -383.32149737 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.2760337E-04 (-0.1177947E-06) number of electron 184.0000032 magnetization augmentation part 6.1494277 magnetization Broyden mixing: rms(total) = 0.18153E-03 rms(broyden)= 0.18136E-03 rms(prec ) = 0.20161E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6399 8.7023 6.4143 3.8511 2.7169 2.1135 2.1135 1.5869 1.5869 1.3358 1.3358 1.0754 1.0754 1.2082 1.2082 0.6702 0.6702 1.0037 1.0037 0.3395 0.3395 0.7251 0.7251 0.9165 0.9165 0.9437 0.8275 0.7214 0.7150 0.7150 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14858.18886763 -Hartree energ DENC = -21215.00999842 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.51425128 PAW double counting = 18978.07080665 -18833.62309982 entropy T*S EENTRO = 0.05023487 eigenvalues EBANDS = -2133.73754838 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.30478059 eV energy without entropy = -383.35501546 energy(sigma->0) = -383.32152555 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 35) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.4956315E-05 (-0.4049113E-07) number of electron 184.0000032 magnetization augmentation part 6.1494277 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14858.18886763 -Hartree energ DENC = -21215.01229947 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.51422971 PAW double counting = 18978.05869005 -18833.61096906 entropy T*S EENTRO = 0.05023739 eigenvalues EBANDS = -2133.73524740 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.30478555 eV energy without entropy = -383.35502294 energy(sigma->0) = -383.32153134 -------------------------------------------------------------------------------------------------------- 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 -57.5735 2 -57.4113 3 -57.9599 4 -57.6514 5 -57.5427 6 -58.0331 7 -93.0539 8 -93.5123 9 -93.0338 10 -92.7741 11 -92.7489 12 -93.1902 13 -93.5892 14 -93.1322 15 -92.8042 16 -92.7770 17 -79.3542 18 -79.6935 19 -80.4228 20 -80.2373 21 -79.5678 22 -79.8306 23 -80.5163 24 -80.3056 25 -71.9678 26 -72.1878 27 -72.2446 28 -71.9223 29 -72.1427 30 -72.3002 31 -41.6895 32 -41.5964 33 -43.3989 34 -41.2073 35 -41.1638 36 -41.2678 37 -41.7578 38 -41.7924 39 -41.7273 40 -44.7456 41 -44.6825 42 -39.7355 43 -39.7220 44 -39.7349 45 -39.7737 46 -39.6945 47 -39.7814 48 -42.8960 49 -42.9141 50 -42.9091 51 -43.0123 52 -41.7857 53 -41.7025 54 -43.5790 55 -41.4541 56 -41.4611 57 -41.5651 58 -41.8259 59 -41.8554 60 -41.8044 61 -44.8354 62 -44.7489 63 -39.9151 64 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on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 12.76275 12.76275 12.76275 Ewald 4938.29007 4297.18852 5622.69746 686.65495 -460.88409 1306.47574 Hartree 6897.50833 6434.31132 7883.20067 586.81344 -389.78192 1254.89910 E(xc) -724.01831 -724.41604 -724.19015 0.27529 -0.30080 0.00861 Local -13826.25859-12720.79051-15474.37809 -1266.14777 828.95772 -2563.40184 n-local -65.26186 -62.80274 -64.62624 -0.36387 -0.21465 -1.78727 augment 10.90901 10.18597 10.07651 -0.33952 1.45043 -0.02499 Kinetic 2747.32971 2742.99074 2724.25506 -6.33268 21.08125 4.76517 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -8.7388946 -10.5700007 -10.2020376 0.5598347 0.3079386 0.9345182 in kB -1.5556954 -1.8816684 -1.8161637 0.0996616 0.0548191 0.1663626 external PRESSURE = -1.7511758 kB Pullay stress 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-.395E-04 -.768E+02 0.576E+02 -.455E+02 0.824E+02 -.617E+02 0.469E+02 -.565E+01 0.413E+01 -.150E+01 0.145E-03 -.106E-03 -.769E-04 -.712E+02 0.121E+02 0.651E+02 0.764E+02 -.105E+02 -.699E+02 -.516E+01 -.155E+01 0.478E+01 -.363E-03 -.509E-04 0.357E-03 -.359E+02 0.838E+02 -.329E+02 0.378E+02 -.892E+02 0.372E+02 -.195E+01 0.539E+01 -.433E+01 -.151E-03 0.428E-03 -.269E-03 ----------------------------------------------------------------------------------------------- 0.385E+02 -.584E+02 -.317E+02 -.149E-12 0.512E-12 0.803E-12 -.384E+02 0.583E+02 0.317E+02 0.268E-02 -.454E-02 -.454E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.46515 10.53604 4.90037 0.006271 -0.002574 -0.002581 8.02463 7.93282 4.16827 0.001303 -0.004574 0.004603 4.11792 9.11124 3.41942 -0.001016 -0.001892 -0.002960 19.34395 12.78140 7.28879 0.082512 0.036791 0.003291 16.47570 11.63590 7.33264 0.059529 0.002271 0.100985 17.84245 15.52261 7.28728 -0.001103 -0.003385 -0.003731 8.08343 9.79653 4.27384 0.001027 -0.001599 -0.005842 5.06435 10.70519 3.68545 0.004630 0.000353 0.004722 10.82778 10.78054 5.41444 -0.027696 0.019896 -0.012602 13.48561 9.48257 5.41411 0.025631 0.010096 -0.024039 11.25654 8.43898 7.28346 -0.005010 -0.040751 -0.003394 18.16713 11.50630 6.57582 0.105271 0.026159 0.008637 19.27015 14.51302 6.61633 -0.002429 0.012972 -0.009022 19.06471 8.45056 6.51661 0.027982 -0.010468 0.008313 17.12090 6.42070 5.46088 -0.039055 0.057906 0.000329 16.96135 7.34159 8.38200 0.081767 -0.004406 0.121002 8.46100 10.45796 2.80638 -0.002213 -0.013223 -0.009199 9.28312 10.20307 5.33729 -0.020157 0.003385 -0.004834 5.79983 11.22349 2.27220 0.000372 0.006386 0.000920 4.00403 11.92703 4.08990 -0.003211 -0.001856 0.004763 18.08181 11.67020 4.92843 -0.031147 0.022190 0.060094 18.74820 10.00881 6.93464 0.027285 -0.008069 -0.006357 19.14233 14.29731 4.95889 0.014900 -0.003864 -0.000748 20.69710 15.34083 6.85199 0.010275 0.010939 -0.002855 11.86598 9.52112 6.04044 -0.070717 -0.026641 0.009160 10.38356 9.19404 8.56247 -0.009338 0.001068 0.014289 14.11250 11.08981 5.48190 -0.161967 0.075936 -0.122138 17.70602 7.40765 6.78960 -0.017492 -0.019875 -0.050729 18.02223 7.71637 9.68696 0.006631 0.005873 -0.007907 18.16894 5.16847 4.90003 -0.003489 -0.011248 -0.007283 6.11707 9.96380 5.77762 -0.001855 0.001000 -0.001323 6.70064 11.55255 5.26315 -0.000078 0.001865 -0.005415 7.69531 10.86049 2.34515 0.000325 -0.000254 -0.002631 7.86979 7.47299 5.15573 -0.001696 -0.005295 0.005019 8.97605 7.55197 3.76684 0.000922 -0.002289 0.001266 7.22123 7.59068 3.49800 -0.000393 0.003632 0.000959 3.32248 9.23540 2.66865 -0.001840 0.001010 -0.001082 3.65211 8.75659 4.35246 -0.001688 0.003326 -0.002380 4.79044 8.31540 3.06532 -0.004444 -0.005213 -0.001607 5.24459 11.68432 1.62361 -0.003872 0.002807 -0.000971 3.15236 11.68109 4.48102 -0.004639 -0.009580 0.004929 11.31832 11.17990 4.06683 0.000330 0.000953 -0.007841 10.79333 11.95682 6.33005 0.004280 0.008454 0.011351 14.22311 8.44904 6.21253 -0.008154 0.042992 -0.031224 13.56627 9.13983 3.97013 -0.035195 -0.104060 -0.113923 10.31403 7.45528 6.67683 -0.001293 -0.001271 0.005554 12.44206 7.75331 7.86937 0.002328 0.002701 -0.000060 9.43574 9.52390 8.39753 -0.018537 0.004008 -0.003249 10.86390 9.80196 9.22151 0.001718 0.013254 0.014838 14.83949 11.38101 4.83033 -0.030486 -0.056449 -0.120336 14.28743 11.53121 6.38120 -0.275687 0.027762 -0.062782 19.21646 12.81099 8.38463 0.005572 -0.003298 -0.006507 20.36450 12.40599 7.10271 0.067627 0.022854 0.003329 18.45608 12.51581 4.59929 -0.020956 -0.022569 0.009904 16.45846 11.43186 8.40912 0.123994 0.069590 0.160501 15.84368 10.87833 6.85723 0.141609 -0.109409 0.068133 16.01940 12.62149 7.14922 0.043046 0.011538 0.046665 17.81944 16.53124 6.84642 0.001653 -0.002203 -0.000314 17.90394 15.63296 8.38157 0.001700 0.001445 -0.004638 16.88014 15.03972 7.05967 -0.001552 0.003704 0.001585 19.38164 15.04611 4.39000 0.000912 -0.003392 -0.001752 20.70865 16.04169 7.52098 -0.002264 0.006925 0.003985 19.41131 8.35068 5.06510 -0.004332 0.001952 0.005719 20.24077 8.04488 7.33873 0.005083 0.000908 0.000029 15.86618 5.78410 5.95414 0.005597 -0.003563 0.000639 16.87369 7.28068 4.26820 0.005223 -0.009503 0.010259 15.84907 8.33005 8.48268 -0.014862 0.006287 0.003548 16.44893 5.95212 8.56291 -0.004547 0.003390 -0.012070 18.21839 8.68847 9.91542 -0.014660 -0.037699 -0.014789 18.83292 7.13414 9.88787 -0.039487 0.021688 -0.015834 18.90740 5.39103 4.23744 0.013894 0.000376 -0.018009 18.45508 4.41404 5.51910 0.007356 -0.026171 0.005637 ----------------------------------------------------------------------------------- total drift: 0.009150 -0.040736 -0.007672 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.3047855475 eV energy without entropy= -383.3550229370 energy(sigma->0) = -383.32153134 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.1 % volume of typ 2: 0.6 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.671 1.491 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 1.496 0.013 2.182 5 0.675 1.516 0.017 2.209 6 0.671 1.504 0.017 2.193 7 0.667 0.959 0.333 1.960 8 0.672 0.958 0.318 1.948 9 0.678 0.962 0.266 1.906 10 0.680 0.989 0.241 1.910 11 0.679 0.982 0.236 1.898 12 0.666 0.965 0.339 1.970 13 0.672 0.959 0.318 1.950 14 0.674 0.966 0.275 1.915 15 0.679 0.981 0.236 1.896 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 4.211 19 1.242 2.953 0.010 4.205 20 1.245 2.944 0.010 4.199 21 1.244 2.947 0.010 4.201 22 1.234 2.978 0.005 4.217 23 1.242 2.953 0.010 4.204 24 1.245 2.944 0.010 4.200 25 0.974 2.198 0.006 3.178 26 0.963 2.236 0.014 3.213 27 0.968 2.235 0.014 3.217 28 0.975 2.196 0.006 3.177 29 0.961 2.239 0.014 3.214 30 0.964 2.234 0.014 3.212 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 0.152 0.001 0.000 0.153 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 0.162 0.004 0.000 0.166 52 0.159 0.002 0.000 0.162 53 0.159 0.002 0.000 0.161 54 0.148 0.006 0.000 0.154 55 0.162 0.002 0.000 0.165 56 0.162 0.002 0.000 0.165 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 0.153 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 0.166 -------------------------------------------------- tot 33.11 55.81 3.04 91.96 total amount of memory used by VASP MPI-rank0 563019. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7987. 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): 742.208 User time (sec): 665.822 System time (sec): 76.386 Elapsed time (sec): 742.969 Maximum memory used (kb): 1302912. Average memory used (kb): N/A Minor page faults: 369724 Major page faults: 0 Voluntary context switches: 13342