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 11:37:03 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 0.222 0.526 0.337- 31 1.10 32 1.10 8 1.84 7 1.86 2 0.275 0.395 0.291- 34 1.10 35 1.10 36 1.10 7 1.86 3 0.145 0.454 0.240- 37 1.10 39 1.10 38 1.10 8 1.87 4 0.655 0.645 0.475- 53 1.10 52 1.11 13 1.89 12 1.90 5 0.566 0.582 0.526- 55 1.08 57 1.09 56 1.14 12 1.88 6 0.589 0.775 0.473- 59 1.10 60 1.10 58 1.11 13 1.90 7 0.275 0.488 0.295- 18 1.65 17 1.65 2 1.86 1 1.86 8 0.176 0.535 0.257- 20 1.67 19 1.68 1 1.84 3 1.87 9 0.362 0.535 0.371- 42 1.48 43 1.50 18 1.63 25 1.74 10 0.443 0.468 0.340- 44 1.49 45 1.53 25 1.75 27 1.76 11 0.380 0.417 0.495- 46 1.47 47 1.49 26 1.73 25 1.75 12 0.613 0.578 0.443- 22 1.64 21 1.68 5 1.88 4 1.90 13 0.640 0.730 0.428- 24 1.66 23 1.67 4 1.89 6 1.90 14 0.631 0.422 0.424- 64 1.48 63 1.50 22 1.63 28 1.76 15 0.564 0.323 0.353- 66 1.50 65 1.50 30 1.73 28 1.76 16 0.559 0.368 0.548- 67 1.49 68 1.50 29 1.73 28 1.78 17 0.288 0.518 0.196- 33 0.98 7 1.65 18 0.310 0.514 0.372- 9 1.63 7 1.65 19 0.200 0.562 0.164- 40 0.97 8 1.68 20 0.140 0.594 0.287- 41 0.97 8 1.67 21 0.588 0.590 0.343- 54 0.98 12 1.68 22 0.631 0.501 0.451- 14 1.63 12 1.64 23 0.633 0.718 0.319- 61 0.97 13 1.67 24 0.684 0.781 0.438- 62 0.97 13 1.66 25 0.394 0.466 0.403- 9 1.74 11 1.75 10 1.75 26 0.353 0.458 0.582- 49 1.02 48 1.02 11 1.73 27 0.443 0.553 0.312- 51 1.01 50 1.07 10 1.76 28 0.584 0.374 0.440- 15 1.76 14 1.76 16 1.78 29 0.596 0.386 0.635- 70 1.00 69 1.00 16 1.73 30 0.597 0.260 0.313- 72 1.02 71 1.02 15 1.73 31 0.211 0.497 0.397- 1 1.10 32 0.231 0.576 0.361- 1 1.10 33 0.264 0.541 0.166- 17 0.98 34 0.269 0.372 0.356- 2 1.10 35 0.307 0.376 0.264- 2 1.10 36 0.248 0.378 0.246- 2 1.10 37 0.118 0.461 0.190- 3 1.10 38 0.129 0.438 0.302- 3 1.10 39 0.167 0.414 0.217- 3 1.10 40 0.181 0.584 0.120- 19 0.97 41 0.112 0.580 0.313- 20 0.97 42 0.376 0.556 0.279- 9 1.48 43 0.369 0.593 0.433- 9 1.50 44 0.481 0.450 0.399- 10 1.49 45 0.446 0.422 0.259- 10 1.53 46 0.349 0.365 0.466- 11 1.47 47 0.421 0.387 0.535- 11 1.49 48 0.321 0.475 0.573- 26 1.02 49 0.369 0.488 0.626- 26 1.02 50 0.477 0.572 0.316- 27 1.07 51 0.423 0.588 0.336- 27 1.01 52 0.648 0.647 0.547- 4 1.11 53 0.691 0.639 0.471- 4 1.10 54 0.601 0.624 0.304- 21 0.98 55 0.575 0.599 0.593- 5 1.08 56 0.555 0.527 0.532- 5 1.14 57 0.538 0.609 0.498- 5 1.09 58 0.588 0.826 0.444- 6 1.11 59 0.590 0.783 0.546- 6 1.10 60 0.557 0.752 0.458- 6 1.10 61 0.638 0.754 0.277- 23 0.97 62 0.684 0.809 0.490- 24 0.97 63 0.640 0.417 0.326- 14 1.50 64 0.669 0.398 0.477- 14 1.48 65 0.522 0.290 0.385- 15 1.50 66 0.555 0.366 0.273- 15 1.50 67 0.522 0.417 0.560- 16 1.49 68 0.542 0.298 0.559- 16 1.50 69 0.600 0.434 0.651- 29 1.00 70 0.622 0.358 0.649- 29 1.00 71 0.622 0.271 0.269- 30 1.02 72 0.606 0.220 0.353- 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) 0.221810460 0.525738840 0.337380250 0.274776910 0.394841960 0.290841210 0.144677580 0.454465750 0.239509900 0.654519800 0.645277300 0.474969270 0.566033160 0.581818900 0.526380080 0.589287780 0.775335310 0.473398970 0.274521970 0.487914700 0.295327880 0.175526160 0.534592220 0.257490920 0.362076020 0.535300260 0.370642190 0.442878800 0.467944220 0.340480310 0.380004330 0.417280220 0.495396200 0.612541380 0.578486000 0.442876910 0.640196880 0.730088530 0.427864450 0.631458310 0.422499830 0.423790060 0.563508350 0.323420650 0.353157540 0.559397110 0.367691370 0.548372500 0.288276920 0.517745740 0.196366180 0.309758940 0.513886520 0.372042880 0.200191520 0.562172770 0.164157080 0.139890750 0.594466800 0.286974720 0.588226430 0.589877240 0.343065520 0.631161620 0.501403480 0.451119110 0.632687350 0.717650080 0.318680620 0.683864640 0.780730050 0.438432890 0.393648840 0.466081760 0.402708240 0.353091850 0.457767910 0.581656170 0.443489170 0.553128700 0.312152910 0.583500310 0.373748790 0.440282100 0.595546060 0.386136970 0.634597370 0.597367010 0.259802630 0.313467440 0.211187950 0.497266500 0.396550430 0.231303170 0.575992680 0.361273780 0.264037270 0.541486640 0.166464400 0.269465240 0.371663100 0.356410650 0.306530550 0.375879550 0.264185980 0.248210660 0.377606500 0.245687250 0.118152980 0.460662450 0.189525510 0.129149230 0.437516170 0.302164380 0.166906340 0.414192950 0.216567630 0.181304320 0.583830400 0.120293190 0.111859500 0.580334130 0.312829260 0.375599650 0.555926450 0.279484430 0.368575360 0.593252600 0.432572270 0.480974720 0.449723510 0.399169190 0.446488920 0.421624340 0.259394320 0.348730650 0.364920600 0.465705500 0.420842390 0.387320220 0.534641290 0.321370450 0.474615160 0.572881930 0.368932910 0.487990660 0.626133520 0.476662870 0.572283340 0.316484740 0.422598660 0.588292180 0.335995240 0.647561100 0.647377270 0.547297180 0.690804460 0.639088860 0.471369140 0.601129840 0.623682980 0.303567470 0.574895560 0.598567130 0.592790400 0.554806640 0.527383130 0.531900340 0.537703610 0.608691310 0.497846010 0.587610640 0.825880690 0.443840090 0.590106180 0.782694600 0.546083550 0.556917930 0.752064510 0.457986440 0.638032970 0.753946470 0.277153860 0.684204300 0.809481430 0.490281650 0.639944940 0.416502610 0.325599660 0.669342860 0.397625530 0.477273350 0.521759300 0.290418690 0.385433230 0.554978330 0.365748890 0.272730040 0.522473400 0.416659700 0.560115820 0.541661970 0.297945170 0.558849530 0.599953530 0.434341550 0.651102450 0.622445730 0.358464500 0.648915640 0.622072000 0.270639670 0.268710720 0.606472370 0.220422530 0.352964550 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) 0.22181046 0.52573884 0.33738025 0.27477691 0.39484196 0.29084121 0.14467758 0.45446575 0.23950990 0.65451980 0.64527730 0.47496927 0.56603316 0.58181890 0.52638008 0.58928778 0.77533531 0.47339897 0.27452197 0.48791470 0.29532788 0.17552616 0.53459222 0.25749092 0.36207602 0.53530026 0.37064219 0.44287880 0.46794422 0.34048031 0.38000433 0.41728022 0.49539620 0.61254138 0.57848600 0.44287691 0.64019688 0.73008853 0.42786445 0.63145831 0.42249983 0.42379006 0.56350835 0.32342065 0.35315754 0.55939711 0.36769137 0.54837250 0.28827692 0.51774574 0.19636618 0.30975894 0.51388652 0.37204288 0.20019152 0.56217277 0.16415708 0.13989075 0.59446680 0.28697472 0.58822643 0.58987724 0.34306552 0.63116162 0.50140348 0.45111911 0.63268735 0.71765008 0.31868062 0.68386464 0.78073005 0.43843289 0.39364884 0.46608176 0.40270824 0.35309185 0.45776791 0.58165617 0.44348917 0.55312870 0.31215291 0.58350031 0.37374879 0.44028210 0.59554606 0.38613697 0.63459737 0.59736701 0.25980263 0.31346744 0.21118795 0.49726650 0.39655043 0.23130317 0.57599268 0.36127378 0.26403727 0.54148664 0.16646440 0.26946524 0.37166310 0.35641065 0.30653055 0.37587955 0.26418598 0.24821066 0.37760650 0.24568725 0.11815298 0.46066245 0.18952551 0.12914923 0.43751617 0.30216438 0.16690634 0.41419295 0.21656763 0.18130432 0.58383040 0.12029319 0.11185950 0.58033413 0.31282926 0.37559965 0.55592645 0.27948443 0.36857536 0.59325260 0.43257227 0.48097472 0.44972351 0.39916919 0.44648892 0.42162434 0.25939432 0.34873065 0.36492060 0.46570550 0.42084239 0.38732022 0.53464129 0.32137045 0.47461516 0.57288193 0.36893291 0.48799066 0.62613352 0.47666287 0.57228334 0.31648474 0.42259866 0.58829218 0.33599524 0.64756110 0.64737727 0.54729718 0.69080446 0.63908886 0.47136914 0.60112984 0.62368298 0.30356747 0.57489556 0.59856713 0.59279040 0.55480664 0.52738313 0.53190034 0.53770361 0.60869131 0.49784601 0.58761064 0.82588069 0.44384009 0.59010618 0.78269460 0.54608355 0.55691793 0.75206451 0.45798644 0.63803297 0.75394647 0.27715386 0.68420430 0.80948143 0.49028165 0.63994494 0.41650261 0.32559966 0.66934286 0.39762553 0.47727335 0.52175930 0.29041869 0.38543323 0.55497833 0.36574889 0.27273004 0.52247340 0.41665970 0.56011582 0.54166197 0.29794517 0.55884953 0.59995353 0.43434155 0.65110245 0.62244573 0.35846450 0.64891564 0.62207200 0.27063967 0.26871072 0.60647237 0.22042253 0.35296455 position of ions in cartesian coordinates (Angst): 6.65431380 10.51477680 5.06070375 8.24330730 7.89683920 4.36261815 4.34032740 9.08931500 3.59264850 19.63559400 12.90554600 7.12453905 16.98099480 11.63637800 7.89570120 17.67863340 15.50670620 7.10098455 8.23565910 9.75829400 4.42991820 5.26578480 10.69184440 3.86236380 10.86228060 10.70600520 5.55963285 13.28636400 9.35888440 5.10720465 11.40012990 8.34560440 7.43094300 18.37624140 11.56972000 6.64315365 19.20590640 14.60177060 6.41796675 18.94374930 8.44999660 6.35685090 16.90525050 6.46841300 5.29736310 16.78191330 7.35382740 8.22558750 8.64830760 10.35491480 2.94549270 9.29276820 10.27773040 5.58064320 6.00574560 11.24345540 2.46235620 4.19672250 11.88933600 4.30462080 17.64679290 11.79754480 5.14598280 18.93484860 10.02806960 6.76678665 18.98062050 14.35300160 4.78020930 20.51593920 15.61460100 6.57649335 11.80946520 9.32163520 6.04062360 10.59275550 9.15535820 8.72484255 13.30467510 11.06257400 4.68229365 17.50500930 7.47497580 6.60423150 17.86638180 7.72273940 9.51896055 17.92101030 5.19605260 4.70201160 6.33563850 9.94533000 5.94825645 6.93909510 11.51985360 5.41910670 7.92111810 10.82973280 2.49696600 8.08395720 7.43326200 5.34615975 9.19591650 7.51759100 3.96278970 7.44631980 7.55213000 3.68530875 3.54458940 9.21324900 2.84288265 3.87447690 8.75032340 4.53246570 5.00719020 8.28385900 3.24851445 5.43912960 11.67660800 1.80439785 3.35578500 11.60668260 4.69243890 11.26798950 11.11852900 4.19226645 11.05726080 11.86505200 6.48858405 14.42924160 8.99447020 5.98753785 13.39466760 8.43248680 3.89091480 10.46191950 7.29841200 6.98558250 12.62527170 7.74640440 8.01961935 9.64111350 9.49230320 8.59322895 11.06798730 9.75981320 9.39200280 14.29988610 11.44566680 4.74727110 12.67795980 11.76584360 5.03992860 19.42683300 12.94754540 8.20945770 20.72413380 12.78177720 7.07053710 18.03389520 12.47365960 4.55351205 17.24686680 11.97134260 8.89185600 16.64419920 10.54766260 7.97850510 16.13110830 12.17382620 7.46769015 17.62831920 16.51761380 6.65760135 17.70318540 15.65389200 8.19125325 16.70753790 15.04129020 6.86979660 19.14098910 15.07892940 4.15730790 20.52612900 16.18962860 7.35422475 19.19834820 8.33005220 4.88399490 20.08028580 7.95251060 7.15910025 15.65277900 5.80837380 5.78149845 16.64934990 7.31497780 4.09095060 15.67420200 8.33319400 8.40173730 16.24985910 5.95890340 8.38274295 17.99860590 8.68683100 9.76653675 18.67337190 7.16929000 9.73373460 18.66216000 5.41279340 4.03066080 18.19417110 4.40845060 5.29446825 -------------------------------------------------------------------------------------------------------- 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 563033. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 8001. 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 2404 Maximum index for augmentation-charges 1424 (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) : 0.1447665E+04 (-0.4422254E+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 = 14974.86678996 -Hartree energ DENC = -20492.09612891 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.20674928 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.00283719 eigenvalues EBANDS = -1105.16530711 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1447.66489259 eV energy without entropy = 1447.66205540 energy(sigma->0) = 1447.66394686 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 417 total energy-change (2. order) :-0.1217414E+04 (-0.1141185E+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 = 14974.86678996 -Hartree energ DENC = -20492.09612891 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.20674928 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02713742 eigenvalues EBANDS = -2322.60323776 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 230.25126217 eV energy without entropy = 230.22412475 energy(sigma->0) = 230.24221636 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.5930730E+03 (-0.5897026E+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 = 14974.86678996 -Hartree energ DENC = -20492.09612891 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.20674928 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01626232 eigenvalues EBANDS = -2915.66535386 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -362.82172902 eV energy without entropy = -362.83799134 energy(sigma->0) = -362.82714979 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.6879401E+02 (-0.6851855E+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 = 14974.86678996 -Hartree energ DENC = -20492.09612891 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.20674928 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01187330 eigenvalues EBANDS = -2984.45497100 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -431.61573518 eV energy without entropy = -431.62760849 energy(sigma->0) = -431.61969295 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.1543558E+01 (-0.1541069E+01) number of electron 183.9999984 magnetization augmentation part 8.2840462 magnetization Broyden mixing: rms(total) = 0.42602E+01 rms(broyden)= 0.42577E+01 rms(prec ) = 0.44202E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14974.86678996 -Hartree energ DENC = -20492.09612891 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.20674928 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01187697 eigenvalues EBANDS = -2985.99853291 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.15929343 eV energy without entropy = -433.17117040 energy(sigma->0) = -433.16325242 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4583644E+02 (-0.1493832E+02) number of electron 183.9999982 magnetization augmentation part 6.3783842 magnetization Broyden mixing: rms(total) = 0.20804E+01 rms(broyden)= 0.20796E+01 rms(prec ) = 0.21182E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1478 1.1478 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14974.86678996 -Hartree energ DENC = -20920.33143441 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.43909984 PAW double counting = 10111.22216298 -9965.70872206 entropy T*S EENTRO = 0.04002427 eigenvalues EBANDS = -2532.09247777 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.32285158 eV energy without entropy = -387.36287585 energy(sigma->0) = -387.33619300 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.3428165E+01 (-0.1266090E+01) number of electron 183.9999981 magnetization augmentation part 6.0921389 magnetization Broyden mixing: rms(total) = 0.10395E+01 rms(broyden)= 0.10393E+01 rms(prec ) = 0.10650E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2860 1.2860 1.2860 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14974.86678996 -Hartree energ DENC = -21060.80402240 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.51525278 PAW double counting = 14984.77369733 -14839.96128293 entropy T*S EENTRO = 0.03619526 eigenvalues EBANDS = -2395.56302180 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.89468620 eV energy without entropy = -383.93088145 energy(sigma->0) = -383.90675128 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1428093E+01 (-0.2485260E+00) number of electron 183.9999981 magnetization augmentation part 6.1839533 magnetization Broyden mixing: rms(total) = 0.42907E+00 rms(broyden)= 0.42901E+00 rms(prec ) = 0.44769E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4670 2.2621 1.0695 1.0695 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14974.86678996 -Hartree energ DENC = -21135.63320539 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.47710011 PAW double counting = 17189.62262142 -17045.02205455 entropy T*S EENTRO = 0.02175166 eigenvalues EBANDS = -2323.04130219 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.46659337 eV energy without entropy = -382.48834503 energy(sigma->0) = -382.47384393 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.5674196E+00 (-0.6310370E-01) number of electron 183.9999982 magnetization augmentation part 6.1569310 magnetization Broyden mixing: rms(total) = 0.93774E-01 rms(broyden)= 0.93719E-01 rms(prec ) = 0.11426E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3827 2.2906 1.0188 1.0188 1.2028 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14974.86678996 -Hartree energ DENC = -21218.72591756 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.58973778 PAW double counting = 18856.32073345 -18712.02016212 entropy T*S EENTRO = 0.02443339 eigenvalues EBANDS = -2243.19649432 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.89917382 eV energy without entropy = -381.92360721 energy(sigma->0) = -381.90731828 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.6113779E-01 (-0.1284406E-01) number of electron 183.9999982 magnetization augmentation part 6.1438536 magnetization Broyden mixing: rms(total) = 0.69754E-01 rms(broyden)= 0.69731E-01 rms(prec ) = 0.86200E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3536 2.1697 1.5726 1.0858 1.0858 0.8542 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14974.86678996 -Hartree energ DENC = -21242.07692977 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.20544344 PAW double counting = 18938.31764346 -18793.97876954 entropy T*S EENTRO = 0.03468422 eigenvalues EBANDS = -2220.44860341 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.83803603 eV energy without entropy = -381.87272025 energy(sigma->0) = -381.84959744 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.3067314E-01 (-0.1685040E-02) number of electron 183.9999982 magnetization augmentation part 6.1450994 magnetization Broyden mixing: rms(total) = 0.43262E-01 rms(broyden)= 0.43246E-01 rms(prec ) = 0.59621E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4571 2.3183 2.3183 1.0066 1.0066 1.0465 1.0465 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14974.86678996 -Hartree energ DENC = -21259.07579260 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.44973078 PAW double counting = 18903.58261245 -18759.16899534 entropy T*S EENTRO = 0.04016714 eigenvalues EBANDS = -2203.74358088 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.80736289 eV energy without entropy = -381.84753002 energy(sigma->0) = -381.82075193 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.2704926E-01 (-0.2521493E-02) number of electron 183.9999982 magnetization augmentation part 6.1398350 magnetization Broyden mixing: rms(total) = 0.44664E-01 rms(broyden)= 0.44575E-01 rms(prec ) = 0.54776E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3504 2.3426 2.3426 1.1506 1.1506 1.1045 0.8394 0.5228 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14974.86678996 -Hartree energ DENC = -21283.21565597 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.89676496 PAW double counting = 18900.78345610 -18756.32181590 entropy T*S EENTRO = 0.03949660 eigenvalues EBANDS = -2180.07105499 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.78031363 eV energy without entropy = -381.81981023 energy(sigma->0) = -381.79347916 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.7866126E-03 (-0.2300353E-02) number of electron 183.9999982 magnetization augmentation part 6.1402868 magnetization Broyden mixing: rms(total) = 0.33299E-01 rms(broyden)= 0.33057E-01 rms(prec ) = 0.42552E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3189 2.6159 2.6159 1.1444 1.1444 0.9019 0.8883 0.8883 0.3520 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14974.86678996 -Hartree energ DENC = -21290.75652415 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.00968867 PAW double counting = 18902.27014049 -18757.79963188 entropy T*S EENTRO = 0.04292030 eigenvalues EBANDS = -2172.65461601 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.77952702 eV energy without entropy = -381.82244731 energy(sigma->0) = -381.79383378 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) : 0.8418354E-03 (-0.1554948E-02) number of electron 183.9999982 magnetization augmentation part 6.1396105 magnetization Broyden mixing: rms(total) = 0.19558E-01 rms(broyden)= 0.19406E-01 rms(prec ) = 0.27394E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3155 3.0870 2.5192 1.2021 1.2021 1.0296 1.0296 0.7699 0.6983 0.3021 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14974.86678996 -Hartree energ DENC = -21300.13794716 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.11749765 PAW double counting = 18882.51679684 -18738.02658023 entropy T*S EENTRO = 0.04078375 eigenvalues EBANDS = -2163.39773159 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.77868518 eV energy without entropy = -381.81946893 energy(sigma->0) = -381.79227976 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.5553984E-02 (-0.3803410E-03) number of electron 183.9999982 magnetization augmentation part 6.1388743 magnetization Broyden mixing: rms(total) = 0.15340E-01 rms(broyden)= 0.15329E-01 rms(prec ) = 0.21202E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4085 3.6194 2.5239 1.6715 1.4471 1.0437 1.0437 0.9486 0.9486 0.5157 0.3228 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14974.86678996 -Hartree energ DENC = -21308.94370079 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.20062763 PAW double counting = 18868.80971937 -18724.30966655 entropy T*S EENTRO = 0.04028489 eigenvalues EBANDS = -2154.68999929 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.78423917 eV energy without entropy = -381.82452406 energy(sigma->0) = -381.79766746 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.1408368E-01 (-0.5371760E-03) number of electron 183.9999982 magnetization augmentation part 6.1382481 magnetization Broyden mixing: rms(total) = 0.10744E-01 rms(broyden)= 0.10678E-01 rms(prec ) = 0.13592E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4623 4.3291 2.5328 2.0609 1.4634 1.0675 1.0675 0.9445 0.9018 0.9018 0.4897 0.3258 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14974.86678996 -Hartree energ DENC = -21321.07462858 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.28997137 PAW double counting = 18860.97335703 -18716.46805867 entropy T*S EENTRO = 0.04135052 eigenvalues EBANDS = -2142.66881007 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.79832285 eV energy without entropy = -381.83967337 energy(sigma->0) = -381.81210636 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.7475903E-02 (-0.2969525E-03) number of electron 183.9999982 magnetization augmentation part 6.1379834 magnetization Broyden mixing: rms(total) = 0.57972E-02 rms(broyden)= 0.57906E-02 rms(prec ) = 0.76487E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4864 5.0301 2.4658 2.4658 1.2492 1.1438 1.1438 0.9736 0.9131 0.9131 0.7175 0.4952 0.3255 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14974.86678996 -Hartree energ DENC = -21326.38669552 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.32241473 PAW double counting = 18856.58872849 -18712.08194683 entropy T*S EENTRO = 0.04087636 eigenvalues EBANDS = -2137.39767155 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.80579875 eV energy without entropy = -381.84667511 energy(sigma->0) = -381.81942421 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.6408618E-02 (-0.5377854E-04) number of electron 183.9999982 magnetization augmentation part 6.1378905 magnetization Broyden mixing: rms(total) = 0.49482E-02 rms(broyden)= 0.49465E-02 rms(prec ) = 0.61791E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5518 5.7939 2.6826 2.5216 1.3259 1.3259 1.0228 1.0228 0.9467 0.9467 0.8831 0.8831 0.4923 0.3257 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14974.86678996 -Hartree energ DENC = -21328.89744891 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.33015199 PAW double counting = 18859.24205034 -18714.73541916 entropy T*S EENTRO = 0.04096269 eigenvalues EBANDS = -2134.90099988 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.81220737 eV energy without entropy = -381.85317006 energy(sigma->0) = -381.82586160 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.6327569E-02 (-0.2914076E-04) number of electron 183.9999982 magnetization augmentation part 6.1377364 magnetization Broyden mixing: rms(total) = 0.26442E-02 rms(broyden)= 0.26401E-02 rms(prec ) = 0.35910E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6313 6.6229 2.9455 2.1578 2.1578 1.2747 1.2134 1.0471 1.0471 0.9245 0.9245 0.8526 0.8526 0.4915 0.3257 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14974.86678996 -Hartree energ DENC = -21330.75436052 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.33203433 PAW double counting = 18863.61108753 -18719.10410783 entropy T*S EENTRO = 0.04083989 eigenvalues EBANDS = -2133.05252390 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.81853494 eV energy without entropy = -381.85937483 energy(sigma->0) = -381.83214824 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.6763710E-02 (-0.4157687E-04) number of electron 183.9999982 magnetization augmentation part 6.1378770 magnetization Broyden mixing: rms(total) = 0.16405E-02 rms(broyden)= 0.16385E-02 rms(prec ) = 0.21848E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6888 7.0856 3.4468 2.2867 2.2867 1.2894 1.2894 1.1560 1.1560 0.9267 0.9267 0.9209 0.9209 0.8230 0.4915 0.3257 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14974.86678996 -Hartree energ DENC = -21331.66473644 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.31875431 PAW double counting = 18865.63709183 -18721.12826801 entropy T*S EENTRO = 0.04084341 eigenvalues EBANDS = -2132.13747930 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.82529865 eV energy without entropy = -381.86614206 energy(sigma->0) = -381.83891312 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.3421330E-02 (-0.1887309E-04) number of electron 183.9999982 magnetization augmentation part 6.1376899 magnetization Broyden mixing: rms(total) = 0.10179E-02 rms(broyden)= 0.10177E-02 rms(prec ) = 0.13321E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7398 7.4856 3.9101 2.4215 2.4215 1.4978 1.4978 1.1391 1.1391 1.0094 1.0094 0.8708 0.8708 0.8730 0.8730 0.4915 0.3257 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14974.86678996 -Hartree energ DENC = -21332.04886499 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.31426158 PAW double counting = 18868.64591459 -18724.13764894 entropy T*S EENTRO = 0.04088097 eigenvalues EBANDS = -2131.75175874 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.82871998 eV energy without entropy = -381.86960095 energy(sigma->0) = -381.84234697 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.1552541E-02 (-0.7197754E-05) number of electron 183.9999982 magnetization augmentation part 6.1376175 magnetization Broyden mixing: rms(total) = 0.85762E-03 rms(broyden)= 0.85716E-03 rms(prec ) = 0.10290E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7648 7.6325 4.3853 2.4755 2.4755 1.5874 1.5874 1.1953 1.1263 1.1263 1.0397 1.0397 0.8733 0.8733 0.8834 0.8834 0.4916 0.3257 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14974.86678996 -Hartree energ DENC = -21332.17332872 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.31028559 PAW double counting = 18867.93973086 -18723.43148649 entropy T*S EENTRO = 0.04085326 eigenvalues EBANDS = -2131.62482258 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.83027252 eV energy without entropy = -381.87112578 energy(sigma->0) = -381.84389027 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 255 total energy-change (2. order) :-0.7014341E-03 (-0.2208304E-05) number of electron 183.9999982 magnetization augmentation part 6.1376240 magnetization Broyden mixing: rms(total) = 0.40731E-03 rms(broyden)= 0.40660E-03 rms(prec ) = 0.55550E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8021 8.1034 4.6437 2.6322 2.6322 1.6881 1.6881 1.2369 1.2369 1.0160 1.0160 0.8825 0.8825 1.0445 1.0445 1.0028 0.8702 0.4916 0.3257 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14974.86678996 -Hartree energ DENC = -21332.27184075 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.31007819 PAW double counting = 18867.69421395 -18723.18607129 entropy T*S EENTRO = 0.04086456 eigenvalues EBANDS = -2131.52671419 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.83097396 eV energy without entropy = -381.87183852 energy(sigma->0) = -381.84459548 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 246 total energy-change (2. order) :-0.4819493E-03 (-0.1928852E-05) number of electron 183.9999982 magnetization augmentation part 6.1376856 magnetization Broyden mixing: rms(total) = 0.49615E-03 rms(broyden)= 0.49591E-03 rms(prec ) = 0.56117E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7994 8.1224 5.0975 2.6813 2.6813 1.9797 1.2276 1.2276 1.1427 1.1427 1.2820 1.2068 1.0362 1.0362 0.8738 0.8738 0.8795 0.8795 0.4916 0.3257 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14974.86678996 -Hartree energ DENC = -21332.33004669 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.30928824 PAW double counting = 18866.50345179 -18721.99524049 entropy T*S EENTRO = 0.04086363 eigenvalues EBANDS = -2131.46826795 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.83145591 eV energy without entropy = -381.87231954 energy(sigma->0) = -381.84507712 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1276764E-03 (-0.4224708E-06) number of electron 183.9999982 magnetization augmentation part 6.1376665 magnetization Broyden mixing: rms(total) = 0.25008E-03 rms(broyden)= 0.24934E-03 rms(prec ) = 0.30784E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8283 8.4337 5.2642 2.8759 2.6071 1.9857 1.5347 1.5347 1.5618 1.0715 1.0715 1.1326 1.1326 0.8740 0.8740 0.9992 0.9992 0.9068 0.8898 0.4916 0.3257 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14974.86678996 -Hartree energ DENC = -21332.34370641 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.30958047 PAW double counting = 18866.90843657 -18722.40032891 entropy T*S EENTRO = 0.04085295 eigenvalues EBANDS = -2131.45491381 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.83158358 eV energy without entropy = -381.87243653 energy(sigma->0) = -381.84520123 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.1273183E-03 (-0.7482957E-06) number of electron 183.9999982 magnetization augmentation part 6.1376125 magnetization Broyden mixing: rms(total) = 0.32237E-03 rms(broyden)= 0.32218E-03 rms(prec ) = 0.35078E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8201 8.5920 5.6034 3.0823 2.4269 2.0216 2.0216 1.2315 1.2315 1.2570 1.2570 1.1638 1.1638 0.9940 0.9940 0.8732 0.8732 0.9190 0.8490 0.8490 0.4916 0.3257 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14974.86678996 -Hartree energ DENC = -21332.36733433 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.30983552 PAW double counting = 18867.10102964 -18722.59296795 entropy T*S EENTRO = 0.04085757 eigenvalues EBANDS = -2131.43162690 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.83171090 eV energy without entropy = -381.87256847 energy(sigma->0) = -381.84533009 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.3599474E-04 (-0.1790728E-06) number of electron 183.9999982 magnetization augmentation part 6.1376177 magnetization Broyden mixing: rms(total) = 0.18025E-03 rms(broyden)= 0.18022E-03 rms(prec ) = 0.20726E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8426 8.6833 5.7662 3.2830 2.4175 2.4175 1.4445 1.4445 1.7843 1.3909 1.3909 0.3257 1.1566 1.1566 0.4916 1.0363 1.0363 0.8736 0.8736 0.9222 0.9222 0.8596 0.8596 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14974.86678996 -Hartree energ DENC = -21332.37095735 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.30956366 PAW double counting = 18866.89677834 -18722.38865742 entropy T*S EENTRO = 0.04085239 eigenvalues EBANDS = -2131.42782208 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.83174690 eV energy without entropy = -381.87259929 energy(sigma->0) = -381.84536436 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.4789389E-04 (-0.4623232E-06) number of electron 183.9999982 magnetization augmentation part 6.1376929 magnetization Broyden mixing: rms(total) = 0.28326E-03 rms(broyden)= 0.28302E-03 rms(prec ) = 0.29758E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8407 8.6978 6.1330 3.6455 2.6057 2.3371 1.8453 1.8453 1.1943 1.1943 0.3257 1.2664 1.2664 0.4916 1.0895 1.0895 0.9788 0.9788 0.8802 0.8802 0.9984 0.8910 0.8910 0.8115 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14974.86678996 -Hartree energ DENC = -21332.37428432 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.30928872 PAW double counting = 18866.71022997 -18722.20200641 entropy T*S EENTRO = 0.04084890 eigenvalues EBANDS = -2131.42436720 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.83179479 eV energy without entropy = -381.87264369 energy(sigma->0) = -381.84541109 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1820205E-04 (-0.1403454E-06) number of electron 183.9999982 magnetization augmentation part 6.1376623 magnetization Broyden mixing: rms(total) = 0.75986E-04 rms(broyden)= 0.75898E-04 rms(prec ) = 0.87766E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8215 8.7199 6.2245 3.8280 2.5766 2.3617 2.1033 1.1984 1.1984 1.4694 1.4694 0.3257 0.4916 1.0919 1.0919 1.1377 1.1377 1.0370 1.0370 0.8798 0.8798 0.8893 0.8893 0.8384 0.8384 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14974.86678996 -Hartree energ DENC = -21332.38018675 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.30964859 PAW double counting = 18866.96646105 -18722.45835916 entropy T*S EENTRO = 0.04085431 eigenvalues EBANDS = -2131.41872660 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.83181299 eV energy without entropy = -381.87266730 energy(sigma->0) = -381.84543110 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.9320196E-05 (-0.1576338E-06) number of electron 183.9999982 magnetization augmentation part 6.1376623 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14974.86678996 -Hartree energ DENC = -21332.38553897 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.30976518 PAW double counting = 18866.98895567 -18722.48087380 entropy T*S EENTRO = 0.04085555 eigenvalues EBANDS = -2131.41348151 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.83182231 eV energy without entropy = -381.87267786 energy(sigma->0) = -381.84544083 -------------------------------------------------------------------------------------------------------- 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 -57.4350 2 -57.4181 3 -57.9260 4 -57.8440 5 -57.4590 6 -57.9537 7 -92.9820 8 -93.4010 9 -92.9729 10 -93.0482 11 -92.6921 12 -93.3558 13 -93.6621 14 -93.1491 15 -92.7739 16 -92.9367 17 -79.4184 18 -79.6766 19 -80.3913 20 -80.1796 21 -79.6862 22 -79.9319 23 -80.4030 24 -80.2953 25 -71.7618 26 -72.1949 27 -72.3466 28 -71.9848 29 -72.4027 30 -72.1143 31 -41.6594 32 -41.5297 33 -43.4998 34 -41.2077 35 -41.1740 36 -41.2745 37 -41.7314 38 -41.7702 39 -41.7018 40 -44.7144 41 -44.6428 42 -39.8138 43 -39.9362 44 -39.8847 45 -39.7995 46 -39.5959 47 -39.8119 48 -42.8629 49 -42.8864 50 -42.4277 51 -43.4597 52 -41.8845 53 -41.8250 54 -43.7573 55 -41.5223 56 -40.9540 57 -41.3020 58 -41.6867 59 -41.7186 60 -41.6278 61 -44.7612 62 -44.7699 63 -39.8139 64 -39.8387 65 -39.8065 66 -39.6951 67 -39.8448 68 -39.8835 69 -43.2462 70 -43.2714 71 -42.7868 72 -42.8155 E-fermi : -5.0580 XC(G=0): -1.0275 alpha+bet : -0.5867 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.0041 2.00000 2 -24.9590 2.00000 3 -24.5032 2.00000 4 -24.4161 2.00000 5 -24.2489 2.00000 6 -24.1474 2.00000 7 -23.7698 2.00000 8 -23.6284 2.00000 9 -20.7213 2.00000 10 -20.6391 2.00000 11 -20.2929 2.00000 12 -20.2261 2.00000 13 -19.5032 2.00000 14 -19.3459 2.00000 15 -17.2534 2.00000 16 -17.2105 2.00000 17 -16.7693 2.00000 18 -16.6830 2.00000 19 -16.2912 2.00000 20 -16.2724 2.00000 21 -13.7454 2.00000 22 -13.5742 2.00000 23 -13.4828 2.00000 24 -13.2568 2.00000 25 -12.8825 2.00000 26 -12.7728 2.00000 27 -12.5231 2.00000 28 -12.5197 2.00000 29 -12.3593 2.00000 30 -12.3456 2.00000 31 -11.8408 2.00000 32 -11.6483 2.00000 33 -11.6427 2.00000 34 -11.4427 2.00000 35 -11.2189 2.00000 36 -11.2067 2.00000 37 -10.5735 2.00000 38 -10.2923 2.00000 39 -10.2592 2.00000 40 -10.1364 2.00000 41 -10.0109 2.00000 42 -9.9127 2.00000 43 -9.7550 2.00000 44 -9.7243 2.00000 45 -9.6188 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98 -0.1421 -0.00000 99 -0.1085 -0.00000 100 -0.0160 -0.00000 101 0.1188 -0.00000 102 0.1734 -0.00000 103 0.2514 -0.00000 104 0.2707 0.00000 105 0.3537 0.00000 106 0.4059 0.00000 107 0.4628 0.00000 108 0.5112 0.00000 109 0.5434 0.00000 110 0.5575 0.00000 111 0.5740 0.00000 112 0.6811 0.00000 113 0.6935 0.00000 114 0.7110 0.00000 115 0.7451 0.00000 116 0.7905 0.00000 117 0.7957 0.00000 118 0.8305 0.00000 119 0.8351 0.00000 120 0.8565 0.00000 121 0.8905 0.00000 122 0.9043 0.00000 123 0.9624 0.00000 124 0.9944 0.00000 125 1.0161 0.00000 126 1.0736 0.00000 127 1.0840 0.00000 128 1.0957 0.00000 129 1.1364 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 10.172 13.526 0.001 0.003 -0.001 -0.003 -0.010 0.002 13.526 17.985 0.001 0.004 -0.001 -0.005 -0.013 0.003 0.001 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-------------------------------------------------------------------------------------- Alpha Z 12.76275 12.76275 12.76275 Ewald 4586.60117 4489.73988 5898.51328 526.71495 -551.76959 1172.01304 Hartree 6553.36098 6610.65069 8168.37271 493.29848 -463.02494 1127.78497 E(xc) -723.46575 -724.17753 -724.12041 0.10244 -0.38790 -0.14676 Local -13115.61182-13090.97707-16048.34142 -1024.39588 990.30251 -2298.28655 n-local -65.33357 -61.35148 -64.99744 -1.53371 1.11993 0.66461 augment 10.68430 10.47421 9.86367 -0.08438 1.49766 -0.34380 Kinetic 2737.66497 2739.91583 2734.30377 5.86199 22.11209 -2.05516 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -3.3369896 -12.9627229 -13.6431015 -0.0361151 -0.1502403 -0.3696607 in kB -0.5940499 -2.3076201 -2.4287409 -0.0064292 -0.0267457 -0.0658069 external PRESSURE = -1.7768036 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : 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4.42992 -0.120977 -0.060594 0.088217 5.26578 10.69184 3.86236 -0.039704 0.012536 -0.001064 10.86228 10.70601 5.55963 -0.388806 -0.459666 0.289801 13.28636 9.35888 5.10720 -0.429120 0.228701 0.375014 11.40013 8.34560 7.43094 -0.132521 0.131098 0.019623 18.37624 11.56972 6.64315 -0.526495 0.135394 -0.114781 19.20591 14.60177 6.41797 -0.341269 0.097937 -0.002408 18.94375 8.45000 6.35685 -0.080094 -0.614295 -0.437211 16.90525 6.46841 5.29736 0.086577 -0.153743 -0.401542 16.78191 7.35383 8.22559 0.158731 -0.121982 -0.214194 8.64831 10.35491 2.94549 0.055909 -0.021038 0.048740 9.29277 10.27773 5.58064 -0.159752 -0.011997 0.202235 6.00575 11.24346 2.46236 -0.070652 -0.003287 -0.001498 4.19672 11.88934 4.30462 -0.083858 0.047322 -0.060397 17.64679 11.79754 5.14598 0.467616 -0.012939 0.324311 18.93485 10.02807 6.76679 0.063678 0.421280 -0.042554 18.98062 14.35300 4.78021 0.164672 -0.143846 -0.039894 20.51594 15.61460 6.57649 0.078041 0.021244 -0.100277 11.80947 9.32164 6.04062 0.254891 -0.053108 -0.251154 10.59276 9.15536 8.72484 -0.110472 0.193940 0.007402 13.30468 11.06257 4.68229 3.890468 0.168500 -0.463126 17.50501 7.47498 6.60423 0.035813 0.318979 0.669184 17.86638 7.72274 9.51896 -0.680745 -0.186107 -0.425200 17.92101 5.19605 4.70201 0.158618 0.006727 0.046085 6.33564 9.94533 5.94826 -0.073160 -0.012258 0.019275 6.93910 11.51985 5.41911 -0.031707 -0.022458 -0.034081 7.92112 10.82973 2.49697 -0.082195 0.053207 -0.049662 8.08396 7.43326 5.34616 -0.007928 0.020477 0.038218 9.19592 7.51759 3.96279 0.013707 0.048754 0.003143 7.44632 7.55213 3.68531 0.003381 -0.061185 -0.003871 3.54459 9.21325 2.84288 -0.032138 -0.046366 -0.013919 3.87448 8.75032 4.53247 -0.011172 -0.007766 -0.029902 5.00719 8.28386 3.24851 -0.002112 0.039050 -0.005100 5.43913 11.67661 1.80440 0.006997 0.008496 -0.012993 3.35579 11.60668 4.69244 -0.065684 0.019535 0.017724 11.26799 11.11853 4.19227 -0.772825 -0.103873 -0.104787 11.05726 11.86505 6.48858 -0.063985 -0.007346 0.030215 14.42924 8.99447 5.98754 0.201679 -0.002701 0.000426 13.39467 8.43249 3.89091 -0.243633 0.470073 0.376574 10.46192 7.29841 6.98558 -0.193993 -0.276412 -0.019099 12.62527 7.74640 8.01962 0.180569 0.002406 -0.103474 9.64111 9.49230 8.59323 -0.041727 -0.078246 -0.052291 11.06799 9.75981 9.39200 0.148839 -0.078172 -0.086181 14.29989 11.44567 4.74727 -1.328612 -0.382862 -0.238508 12.67796 11.76584 5.03993 0.158626 0.298067 0.151452 19.42683 12.94755 8.20946 0.064512 0.166229 0.076282 20.72413 12.78178 7.07054 0.016667 -0.294286 -0.451375 18.03390 12.47366 4.55351 0.028802 -0.023568 0.215320 17.24687 11.97134 8.89186 0.004652 0.281604 0.349001 16.64420 10.54766 7.97851 0.165826 1.089007 0.057477 16.13111 12.17383 7.46769 -0.170604 0.298672 0.233290 17.62832 16.51761 6.65760 0.141710 -0.070757 -0.042515 17.70319 15.65389 8.19125 0.090963 -0.069902 0.067362 16.70754 15.04129 6.86980 0.158814 -0.218194 -0.045695 19.14099 15.07893 4.15731 -0.000212 0.048458 0.098613 20.52613 16.18963 7.35422 0.036334 0.123115 0.062073 19.19835 8.33005 4.88399 0.091642 -0.011650 0.066138 20.08029 7.95251 7.15910 0.160697 -0.276925 0.057179 15.65278 5.80837 5.78150 0.067331 0.130102 0.086047 16.64935 7.31498 4.09095 -0.001748 -0.005112 0.106279 15.67420 8.33319 8.40174 -0.033934 0.048771 -0.064148 16.24986 5.95890 8.38274 0.123997 0.132101 -0.026165 17.99861 8.68683 9.76654 0.112428 0.522069 0.221753 18.67337 7.16929 9.73373 0.533687 -0.351289 0.107875 18.66216 5.41279 4.03066 -0.174751 -0.031094 0.183084 18.19417 4.40845 5.29447 -0.070740 0.183020 -0.116017 ----------------------------------------------------------------------------------- total drift: -0.007991 -0.031488 0.030264 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -381.8318223113 eV energy without entropy= -381.8726778579 energy(sigma->0) = -381.84544083 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.673 1.507 0.013 2.193 2 0.672 1.507 0.017 2.196 3 0.672 1.505 0.017 2.193 4 0.671 1.479 0.013 2.164 5 0.672 1.499 0.017 2.188 6 0.671 1.493 0.017 2.181 7 0.672 0.975 0.341 1.988 8 0.674 0.967 0.322 1.964 9 0.684 0.985 0.287 1.956 10 0.679 0.959 0.227 1.866 11 0.678 0.986 0.240 1.904 12 0.663 0.942 0.322 1.928 13 0.670 0.944 0.312 1.926 14 0.673 0.964 0.278 1.915 15 0.677 0.974 0.234 1.885 16 0.679 0.970 0.229 1.877 17 1.244 2.951 0.010 4.205 18 1.241 2.978 0.006 4.225 19 1.242 2.951 0.010 4.203 20 1.245 2.945 0.011 4.201 21 1.244 2.938 0.010 4.192 22 1.235 2.983 0.005 4.223 23 1.240 2.954 0.010 4.204 24 1.245 2.946 0.011 4.202 25 0.970 2.206 0.006 3.182 26 0.963 2.233 0.014 3.210 27 0.974 2.202 0.014 3.190 28 0.974 2.180 0.006 3.159 29 0.962 2.252 0.014 3.228 30 0.963 2.226 0.014 3.203 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 33 0.149 0.006 0.000 0.155 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 36 0.162 0.002 0.000 0.164 37 0.162 0.002 0.000 0.164 38 0.161 0.002 0.000 0.163 39 0.161 0.002 0.000 0.163 40 0.154 0.006 0.000 0.160 41 0.155 0.006 0.000 0.162 42 0.153 0.001 0.000 0.154 43 0.152 0.001 0.000 0.152 44 0.152 0.001 0.000 0.153 45 0.146 0.001 0.000 0.147 46 0.155 0.001 0.000 0.155 47 0.152 0.001 0.000 0.153 48 0.161 0.004 0.000 0.165 49 0.161 0.004 0.000 0.165 50 0.150 0.003 0.000 0.153 51 0.163 0.004 0.000 0.168 52 0.160 0.002 0.000 0.162 53 0.159 0.002 0.000 0.161 54 0.149 0.006 0.000 0.155 55 0.165 0.002 0.000 0.167 56 0.154 0.002 0.000 0.156 57 0.163 0.002 0.000 0.165 58 0.161 0.002 0.000 0.163 59 0.162 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 0.156 0.006 0.000 0.162 63 0.152 0.001 0.000 0.152 64 0.154 0.001 0.000 0.155 65 0.151 0.001 0.000 0.152 66 0.151 0.001 0.000 0.151 67 0.152 0.001 0.000 0.153 68 0.150 0.001 0.000 0.151 69 0.164 0.004 0.000 0.169 70 0.165 0.004 0.000 0.169 71 0.159 0.004 0.000 0.164 72 0.160 0.004 0.000 0.164 -------------------------------------------------- tot 33.11 55.71 3.03 91.86 total amount of memory used by VASP MPI-rank0 563033. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 8001. 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): 674.491 User time (sec): 602.052 System time (sec): 72.439 Elapsed time (sec): 674.621 Maximum memory used (kb): 1294248. Average memory used (kb): N/A Minor page faults: 371433 Major page faults: 0 Voluntary context switches: 12293