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 2024.09.28 22:53:40 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 0.215 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 36 1.10 35 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- 52 1.10 53 1.10 13 1.86 12 1.88 5 0.548 0.581 0.488- 55 1.09 56 1.10 57 1.11 12 1.86 6 0.595 0.776 0.486- 58 1.10 60 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 0.475 0.361- 45 1.49 44 1.50 27 1.72 25 1.74 11 0.375 0.422 0.485- 47 1.49 46 1.49 26 1.72 25 1.76 12 0.605 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 0.636 0.422 0.434- 64 1.49 63 1.49 22 1.65 28 1.73 15 0.571 0.321 0.364- 66 1.49 65 1.49 30 1.72 28 1.76 16 0.565 0.367 0.559- 67 1.49 68 1.49 29 1.73 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 0.272- 41 0.97 8 1.67 21 0.603 0.583 0.328- 54 0.98 12 1.66 22 0.625 0.500 0.462- 14 1.65 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 0.402- 10 1.74 9 1.75 11 1.76 26 0.346 0.460 0.571- 49 1.02 48 1.02 11 1.72 27 0.471 0.554 0.367- 51 1.02 50 1.02 10 1.72 28 0.590 0.370 0.453- 14 1.73 16 1.76 15 1.76 29 0.601 0.386 0.646- 70 1.02 69 1.02 16 1.73 30 0.606 0.258 0.327- 71 1.02 72 1.02 15 1.72 31 0.204 0.498 0.385- 1 1.10 32 0.223 0.578 0.351- 1 1.10 33 0.256 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 0.314 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 0.477 0.577 0.427- 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 0.548 0.571 0.559- 5 1.09 56 0.527 0.544 0.456- 5 1.10 57 0.534 0.631 0.476- 5 1.11 58 0.594 0.827 0.457- 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 0.502- 24 0.97 63 0.647 0.417 0.338- 14 1.49 64 0.675 0.402 0.489- 14 1.49 65 0.529 0.289 0.397- 15 1.49 66 0.563 0.364 0.285- 15 1.49 67 0.528 0.416 0.565- 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 0.283- 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) 0.215425280 0.526804240 0.326590850 0.267396090 0.396641790 0.277733800 0.137191720 0.455592730 0.227839430 0.644773600 0.638986630 0.486075110 0.548491090 0.581248450 0.487793590 0.594826460 0.776112210 0.485952790 0.269372880 0.489830970 0.284761090 0.168726790 0.535308410 0.245604630 0.360837210 0.539003770 0.360832770 0.449825200 0.474579280 0.361385860 0.375145960 0.421968840 0.485324030 0.605311250 0.575187260 0.438355510 0.642419270 0.725656470 0.441256630 0.635552770 0.422485930 0.434485510 0.570746520 0.321006580 0.364106940 0.565451730 0.367032230 0.558775890 0.281982450 0.523019530 0.186988890 0.309325730 0.510115180 0.355740780 0.193230600 0.561133230 0.151320710 0.133377140 0.596456240 0.272473350 0.602962310 0.583426910 0.328491250 0.624958820 0.500472010 0.462466820 0.638091880 0.714891090 0.330771270 0.690016140 0.766996590 0.456922600 0.395603780 0.476107380 0.402428710 0.346070630 0.459724090 0.570639940 0.471494720 0.554139170 0.367240550 0.590282390 0.370434540 0.452921230 0.600873750 0.385843180 0.646213120 0.605706540 0.258493910 0.326903960 0.203816540 0.498204040 0.385083460 0.223252480 0.577632810 0.350784200 0.256420930 0.543030050 0.156254080 0.262243140 0.373691840 0.343608700 0.299123660 0.377648160 0.250947580 0.240623590 0.379537990 0.233033200 0.110676070 0.461761010 0.177792250 0.121663870 0.437830150 0.290019360 0.159607490 0.415791640 0.204217230 0.174751700 0.584222300 0.108092670 0.105007970 0.584106160 0.298564080 0.377209130 0.558999670 0.270906480 0.359685660 0.597881140 0.421883600 0.474034940 0.422186980 0.414222630 0.452126160 0.457233440 0.264822800 0.343695620 0.372744260 0.444982430 0.414651770 0.387672270 0.524548000 0.314445930 0.476208150 0.559715280 0.362073950 0.490104950 0.614656550 0.494844160 0.569257590 0.321745110 0.477477350 0.576505070 0.427242440 0.640624860 0.640547180 0.559183030 0.678827600 0.620205380 0.473652400 0.615314320 0.625836200 0.306711300 0.548408060 0.571401600 0.559433710 0.526603180 0.544328740 0.455882680 0.533782320 0.631329730 0.476424660 0.594073010 0.826531760 0.456584570 0.596885160 0.781622580 0.558899540 0.562755360 0.751935490 0.470762160 0.646131300 0.752294220 0.292827120 0.690372310 0.802052990 0.501532660 0.647133450 0.417495870 0.337832510 0.674770540 0.402177070 0.489369800 0.528925770 0.289143750 0.397062410 0.562532050 0.364026520 0.284588130 0.528423340 0.416443790 0.565439690 0.548382870 0.297653400 0.570933730 0.607369770 0.434423270 0.661122050 0.627820080 0.356688130 0.659258660 0.630353530 0.269517180 0.282659940 0.615286170 0.220699630 0.368127630 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) 0.21542528 0.52680424 0.32659085 0.26739609 0.39664179 0.27773380 0.13719172 0.45559273 0.22783943 0.64477360 0.63898663 0.48607511 0.54849109 0.58124845 0.48779359 0.59482646 0.77611221 0.48595279 0.26937288 0.48983097 0.28476109 0.16872679 0.53530841 0.24560463 0.36083721 0.53900377 0.36083277 0.44982520 0.47457928 0.36138586 0.37514596 0.42196884 0.48532403 0.60531125 0.57518726 0.43835551 0.64241927 0.72565647 0.44125663 0.63555277 0.42248593 0.43448551 0.57074652 0.32100658 0.36410694 0.56545173 0.36703223 0.55877589 0.28198245 0.52301953 0.18698889 0.30932573 0.51011518 0.35574078 0.19323060 0.56113323 0.15132071 0.13337714 0.59645624 0.27247335 0.60296231 0.58342691 0.32849125 0.62495882 0.50047201 0.46246682 0.63809188 0.71489109 0.33077127 0.69001614 0.76699659 0.45692260 0.39560378 0.47610738 0.40242871 0.34607063 0.45972409 0.57063994 0.47149472 0.55413917 0.36724055 0.59028239 0.37043454 0.45292123 0.60087375 0.38584318 0.64621312 0.60570654 0.25849391 0.32690396 0.20381654 0.49820404 0.38508346 0.22325248 0.57763281 0.35078420 0.25642093 0.54303005 0.15625408 0.26224314 0.37369184 0.34360870 0.29912366 0.37764816 0.25094758 0.24062359 0.37953799 0.23303320 0.11067607 0.46176101 0.17779225 0.12166387 0.43783015 0.29001936 0.15960749 0.41579164 0.20421723 0.17475170 0.58422230 0.10809267 0.10500797 0.58410616 0.29856408 0.37720913 0.55899967 0.27090648 0.35968566 0.59788114 0.42188360 0.47403494 0.42218698 0.41422263 0.45212616 0.45723344 0.26482280 0.34369562 0.37274426 0.44498243 0.41465177 0.38767227 0.52454800 0.31444593 0.47620815 0.55971528 0.36207395 0.49010495 0.61465655 0.49484416 0.56925759 0.32174511 0.47747735 0.57650507 0.42724244 0.64062486 0.64054718 0.55918303 0.67882760 0.62020538 0.47365240 0.61531432 0.62583620 0.30671130 0.54840806 0.57140160 0.55943371 0.52660318 0.54432874 0.45588268 0.53378232 0.63132973 0.47642466 0.59407301 0.82653176 0.45658457 0.59688516 0.78162258 0.55889954 0.56275536 0.75193549 0.47076216 0.64613130 0.75229422 0.29282712 0.69037231 0.80205299 0.50153266 0.64713345 0.41749587 0.33783251 0.67477054 0.40217707 0.48936980 0.52892577 0.28914375 0.39706241 0.56253205 0.36402652 0.28458813 0.52842334 0.41644379 0.56543969 0.54838287 0.29765340 0.57093373 0.60736977 0.43442327 0.66112205 0.62782008 0.35668813 0.65925866 0.63035353 0.26951718 0.28265994 0.61528617 0.22069963 0.36812763 position of ions in cartesian coordinates (Angst): 6.46275840 10.53608480 4.89886275 8.02188270 7.93283580 4.16600700 4.11575160 9.11185460 3.41759145 19.34320800 12.77973260 7.29112665 16.45473270 11.62496900 7.31690385 17.84479380 15.52224420 7.28929185 8.08118640 9.79661940 4.27141635 5.06180370 10.70616820 3.68406945 10.82511630 10.78007540 5.41249155 13.49475600 9.49158560 5.42078790 11.25437880 8.43937680 7.27986045 18.15933750 11.50374520 6.57533265 19.27257810 14.51312940 6.61884945 19.06658310 8.44971860 6.51728265 17.12239560 6.42013160 5.46160410 16.96355190 7.34064460 8.38163835 8.45947350 10.46039060 2.80483335 9.27977190 10.20230360 5.33611170 5.79691800 11.22266460 2.26981065 4.00131420 11.92912480 4.08710025 18.08886930 11.66853820 4.92736875 18.74876460 10.00944020 6.93700230 19.14275640 14.29782180 4.96156905 20.70048420 15.33993180 6.85383900 11.86811340 9.52214760 6.03643065 10.38211890 9.19448180 8.55959910 14.14484160 11.08278340 5.50860825 17.70847170 7.40869080 6.79381845 18.02621250 7.71686360 9.69319680 18.17119620 5.16987820 4.90355940 6.11449620 9.96408080 5.77625190 6.69757440 11.55265620 5.26176300 7.69262790 10.86060100 2.34381120 7.86729420 7.47383680 5.15413050 8.97370980 7.55296320 3.76421370 7.21870770 7.59075980 3.49549800 3.32028210 9.23522020 2.66688375 3.64991610 8.75660300 4.35029040 4.78822470 8.31583280 3.06325845 5.24255100 11.68444600 1.62139005 3.15023910 11.68212320 4.47846120 11.31627390 11.17999340 4.06359720 10.79056980 11.95762280 6.32825400 14.22104820 8.44373960 6.21333945 13.56378480 9.14466880 3.97234200 10.31086860 7.45488520 6.67473645 12.43955310 7.75344540 7.86822000 9.43337790 9.52416300 8.39572920 10.86221850 9.80209900 9.21984825 14.84532480 11.38515180 4.82617665 14.32432050 11.53010140 6.40863660 19.21874580 12.81094360 8.38774545 20.36482800 12.40410760 7.10478600 18.45942960 12.51672400 4.60066950 16.45224180 11.42803200 8.39150565 15.79809540 10.88657480 6.83824020 16.01346960 12.62659460 7.14636990 17.82219030 16.53063520 6.84876855 17.90655480 15.63245160 8.38349310 16.88266080 15.03870980 7.06143240 19.38393900 15.04588440 4.39240680 20.71116930 16.04105980 7.52298990 19.41400350 8.34991740 5.06748765 20.24311620 8.04354140 7.34054700 15.86777310 5.78287500 5.95593615 16.87596150 7.28053040 4.26882195 15.85270020 8.32887580 8.48159535 16.45148610 5.95306800 8.56400595 18.22109310 8.68846540 9.91683075 18.83460240 7.13376260 9.88887990 18.91060590 5.39034360 4.23989910 18.45858510 4.41399260 5.52191445 -------------------------------------------------------------------------------------------------------- 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 563015. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7983. 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 2389 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) : 0.1450908E+04 (-0.4422074E+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 = 14855.48436170 -Hartree energ DENC = -20372.19291193 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.25142905 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.00800333 eigenvalues EBANDS = -1102.47706739 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1450.90776028 eV energy without entropy = 1450.91576360 energy(sigma->0) = 1450.91042805 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 426 total energy-change (2. order) :-0.1223034E+04 (-0.1147111E+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 = 14855.48436170 -Hartree energ DENC = -20372.19291193 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.25142905 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.05518426 eigenvalues EBANDS = -2325.57422993 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 227.87378533 eV energy without entropy = 227.81860107 energy(sigma->0) = 227.85539057 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.5929896E+03 (-0.5896973E+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 = 14855.48436170 -Hartree energ DENC = -20372.19291193 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.25142905 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03189755 eigenvalues EBANDS = -2918.54053803 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -365.11580948 eV energy without entropy = -365.14770703 energy(sigma->0) = -365.12644200 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.6791852E+02 (-0.6766150E+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 = 14855.48436170 -Hartree energ DENC = -20372.19291193 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.25142905 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03966317 eigenvalues EBANDS = -2986.46682421 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.03433004 eV energy without entropy = -433.07399321 energy(sigma->0) = -433.04755110 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1484457E+01 (-0.1482056E+01) number of electron 184.0000043 magnetization augmentation part 8.2859682 magnetization Broyden mixing: rms(total) = 0.42610E+01 rms(broyden)= 0.42585E+01 rms(prec ) = 0.44206E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14855.48436170 -Hartree energ DENC = -20372.19291193 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.25142905 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03997596 eigenvalues EBANDS = -2987.95159406 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.51878710 eV energy without entropy = -434.55876307 energy(sigma->0) = -434.53211242 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4575504E+02 (-0.1480960E+02) number of electron 184.0000029 magnetization augmentation part 6.3903729 magnetization Broyden mixing: rms(total) = 0.20801E+01 rms(broyden)= 0.20793E+01 rms(prec ) = 0.21184E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1505 1.1505 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14855.48436170 -Hartree energ DENC = -20800.07764668 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.47580238 PAW double counting = 10123.71201200 -9978.21950414 entropy T*S EENTRO = 0.05272623 eigenvalues EBANDS = -2534.43320058 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.76374350 eV energy without entropy = -388.81646974 energy(sigma->0) = -388.78131891 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3430789E+01 (-0.1336218E+01) number of electron 184.0000030 magnetization augmentation part 6.0999989 magnetization Broyden mixing: rms(total) = 0.10414E+01 rms(broyden)= 0.10411E+01 rms(prec ) = 0.10667E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2854 1.2854 1.2854 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14855.48436170 -Hartree energ DENC = -20942.81529422 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.62164225 PAW double counting = 15018.69524001 -14873.92210692 entropy T*S EENTRO = 0.03790335 eigenvalues EBANDS = -2395.67640610 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.33295434 eV energy without entropy = -385.37085769 energy(sigma->0) = -385.34558879 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1442810E+01 (-0.2539023E+00) number of electron 184.0000031 magnetization augmentation part 6.1957009 magnetization Broyden mixing: rms(total) = 0.43739E+00 rms(broyden)= 0.43731E+00 rms(prec ) = 0.45654E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4619 2.2469 1.0694 1.0694 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14855.48436170 -Hartree energ DENC = -21016.55629672 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.58621307 PAW double counting = 17239.79152385 -17095.23184898 entropy T*S EENTRO = 0.04084591 eigenvalues EBANDS = -2324.24664918 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.89014476 eV energy without entropy = -383.93099067 energy(sigma->0) = -383.90376006 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5382428E+00 (-0.1248383E+00) number of electron 184.0000030 magnetization augmentation part 6.1683528 magnetization Broyden mixing: rms(total) = 0.13387E+00 rms(broyden)= 0.13372E+00 rms(prec ) = 0.15271E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3232 2.2762 1.1372 0.9398 0.9398 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14855.48436170 -Hartree energ DENC = -21098.03768774 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.67722414 PAW double counting = 18907.26068055 -18763.00587866 entropy T*S EENTRO = 0.02850951 eigenvalues EBANDS = -2246.00081710 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.35190199 eV energy without entropy = -383.38041151 energy(sigma->0) = -383.36140516 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.9502256E-01 (-0.1733524E-01) number of electron 184.0000030 magnetization augmentation part 6.1606360 magnetization Broyden mixing: rms(total) = 0.89417E-01 rms(broyden)= 0.89333E-01 rms(prec ) = 0.10616E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2602 2.2975 1.1689 0.9772 0.9287 0.9287 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14855.48436170 -Hartree energ DENC = -21116.84661190 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.17622150 PAW double counting = 18988.58950607 -18844.30701864 entropy T*S EENTRO = 0.05024014 eigenvalues EBANDS = -2227.64528389 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.25687943 eV energy without entropy = -383.30711958 energy(sigma->0) = -383.27362615 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.2039743E-01 (-0.1082919E-01) number of electron 184.0000031 magnetization augmentation part 6.1560472 magnetization Broyden mixing: rms(total) = 0.80909E-01 rms(broyden)= 0.80704E-01 rms(prec ) = 0.95961E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1997 2.2114 1.5385 1.0388 1.0388 0.6854 0.6854 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14855.48436170 -Hartree energ DENC = -21130.11390191 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.45928081 PAW double counting = 19019.11298639 -18874.79584812 entropy T*S EENTRO = 0.05162233 eigenvalues EBANDS = -2214.67668878 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.23648200 eV energy without entropy = -383.28810433 energy(sigma->0) = -383.25368944 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.2251771E-01 (-0.6299441E-02) number of electron 184.0000030 magnetization augmentation part 6.1542926 magnetization Broyden mixing: rms(total) = 0.52591E-01 rms(broyden)= 0.52389E-01 rms(prec ) = 0.67557E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2050 2.1010 2.1010 1.0829 1.0829 0.7493 0.7493 0.5689 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14855.48436170 -Hartree energ DENC = -21141.78155539 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.64835519 PAW double counting = 19001.38698961 -18857.02949967 entropy T*S EENTRO = 0.04889284 eigenvalues EBANDS = -2203.21321416 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.21396429 eV energy without entropy = -383.26285713 energy(sigma->0) = -383.23026190 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.1409299E-01 (-0.3951681E-02) number of electron 184.0000031 magnetization augmentation part 6.1537775 magnetization Broyden mixing: rms(total) = 0.38565E-01 rms(broyden)= 0.38490E-01 rms(prec ) = 0.50525E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2327 2.4581 2.4581 1.1080 1.1080 0.9748 0.6440 0.5553 0.5553 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14855.48436170 -Hartree energ DENC = -21157.70844131 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.90692775 PAW double counting = 18993.82663675 -18849.42801699 entropy T*S EENTRO = 0.05145040 eigenvalues EBANDS = -2187.57449519 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.19987129 eV energy without entropy = -383.25132170 energy(sigma->0) = -383.21702143 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.7088789E-02 (-0.2728883E-02) number of electron 184.0000030 magnetization augmentation part 6.1508861 magnetization Broyden mixing: rms(total) = 0.36164E-01 rms(broyden)= 0.36079E-01 rms(prec ) = 0.44605E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1976 2.6423 2.6423 1.1079 1.1079 1.0055 0.7018 0.7018 0.4347 0.4347 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14855.48436170 -Hartree energ DENC = -21174.28894808 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17096903 PAW double counting = 18982.84521113 -18838.41463765 entropy T*S EENTRO = 0.05087008 eigenvalues EBANDS = -2171.28231430 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.19278251 eV energy without entropy = -383.24365259 energy(sigma->0) = -383.20973920 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.2737853E-02 (-0.3288821E-02) number of electron 184.0000031 magnetization augmentation part 6.1517434 magnetization Broyden mixing: rms(total) = 0.51208E-01 rms(broyden)= 0.51039E-01 rms(prec ) = 0.58497E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1884 3.1788 2.5139 1.0624 1.0621 1.0621 0.8576 0.8576 0.5029 0.5029 0.2837 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14855.48436170 -Hartree energ DENC = -21181.07459902 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.24919275 PAW double counting = 18968.59865936 -18824.15436714 entropy T*S EENTRO = 0.05398882 eigenvalues EBANDS = -2164.59446242 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.19552036 eV energy without entropy = -383.24950918 energy(sigma->0) = -383.21351663 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1223904E-02 (-0.1282374E-02) number of electron 184.0000031 magnetization augmentation part 6.1495477 magnetization Broyden mixing: rms(total) = 0.28334E-01 rms(broyden)= 0.28245E-01 rms(prec ) = 0.33782E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2139 3.4193 2.5215 1.2764 1.2764 0.9632 0.9632 0.8273 0.8273 0.4606 0.4606 0.3572 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14855.48436170 -Hartree energ DENC = -21189.47186868 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.34857873 PAW double counting = 18953.65488593 -18809.20173176 entropy T*S EENTRO = 0.05106966 eigenvalues EBANDS = -2156.30374543 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.19674426 eV energy without entropy = -383.24781393 energy(sigma->0) = -383.21376748 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1236930E-01 (-0.1709076E-02) number of electron 184.0000031 magnetization augmentation part 6.1482271 magnetization Broyden mixing: rms(total) = 0.28301E-01 rms(broyden)= 0.28210E-01 rms(prec ) = 0.31843E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2468 3.8795 2.5009 1.7938 1.2654 1.0157 1.0157 0.8270 0.8270 0.4696 0.4696 0.4842 0.4136 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14855.48436170 -Hartree energ DENC = -21198.05254672 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.40567182 PAW double counting = 18937.40037709 -18792.94568314 entropy T*S EENTRO = 0.05016445 eigenvalues EBANDS = -2147.79316435 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.20911356 eV energy without entropy = -383.25927801 energy(sigma->0) = -383.22583505 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.7187311E-02 (-0.3966864E-03) number of electron 184.0000031 magnetization augmentation part 6.1479723 magnetization Broyden mixing: rms(total) = 0.22227E-01 rms(broyden)= 0.22166E-01 rms(prec ) = 0.24763E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2672 4.4575 2.4842 2.1639 1.2146 1.0201 1.0201 0.7889 0.7051 0.7051 0.6188 0.4624 0.4624 0.3707 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14855.48436170 -Hartree energ DENC = -21203.94552618 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.44207763 PAW double counting = 18929.17763355 -18784.72093958 entropy T*S EENTRO = 0.05092272 eigenvalues EBANDS = -2141.94653631 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.21630088 eV energy without entropy = -383.26722360 energy(sigma->0) = -383.23327512 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.4426514E-02 (-0.1776130E-03) number of electron 184.0000031 magnetization augmentation part 6.1481412 magnetization Broyden mixing: rms(total) = 0.97174E-02 rms(broyden)= 0.96877E-02 rms(prec ) = 0.11320E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3200 4.9582 2.4890 2.4890 1.0719 1.0719 1.1074 0.9744 0.9744 0.7722 0.7722 0.4793 0.4793 0.4469 0.3934 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14855.48436170 -Hartree energ DENC = -21207.04056704 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.45520629 PAW double counting = 18927.10882449 -18782.65035836 entropy T*S EENTRO = 0.05022119 eigenvalues EBANDS = -2138.87012124 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.22072739 eV energy without entropy = -383.27094857 energy(sigma->0) = -383.23746778 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.6711018E-02 (-0.5351074E-04) number of electron 184.0000031 magnetization augmentation part 6.1483237 magnetization Broyden mixing: rms(total) = 0.10745E-01 rms(broyden)= 0.10743E-01 rms(prec ) = 0.12263E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3538 5.4812 2.5773 2.4989 1.2714 1.2170 1.2170 0.9696 0.9696 0.7488 0.7488 0.7584 0.4753 0.4753 0.5178 0.3806 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14855.48436170 -Hartree energ DENC = -21209.13807286 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.45719649 PAW double counting = 18931.80598764 -18787.34724113 entropy T*S EENTRO = 0.05008613 eigenvalues EBANDS = -2136.78146198 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.22743841 eV energy without entropy = -383.27752454 energy(sigma->0) = -383.24413378 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.6440471E-02 (-0.1133520E-03) number of electron 184.0000031 magnetization augmentation part 6.1482271 magnetization Broyden mixing: rms(total) = 0.88594E-02 rms(broyden)= 0.88099E-02 rms(prec ) = 0.97624E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4315 6.3081 2.9489 2.3729 1.3876 1.3876 1.3547 1.0385 1.0385 0.7668 0.7668 0.8506 0.8506 0.4733 0.4733 0.5050 0.3807 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14855.48436170 -Hartree energ DENC = -21210.62453931 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.45408252 PAW double counting = 18936.83000439 -18792.37031045 entropy T*S EENTRO = 0.05025992 eigenvalues EBANDS = -2135.29944324 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.23387888 eV energy without entropy = -383.28413880 energy(sigma->0) = -383.25063218 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.4783716E-02 (-0.4858530E-04) number of electron 184.0000031 magnetization augmentation part 6.1483363 magnetization Broyden mixing: rms(total) = 0.29666E-02 rms(broyden)= 0.29480E-02 rms(prec ) = 0.35198E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4570 6.8512 3.1633 2.1600 2.1600 1.2801 1.2801 1.0645 1.0645 0.7784 0.7784 0.8676 0.8676 0.4736 0.4736 0.5852 0.5411 0.3802 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14855.48436170 -Hartree energ DENC = -21211.59954183 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.44647106 PAW double counting = 18937.52402529 -18793.06356736 entropy T*S EENTRO = 0.05028724 eigenvalues EBANDS = -2134.32240428 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.23866259 eV energy without entropy = -383.28894983 energy(sigma->0) = -383.25542501 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.3192562E-02 (-0.2125623E-04) number of electron 184.0000031 magnetization augmentation part 6.1481097 magnetization Broyden mixing: rms(total) = 0.19371E-02 rms(broyden)= 0.19344E-02 rms(prec ) = 0.22983E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5108 7.1992 3.7578 2.3678 2.3678 1.1176 1.1176 1.1669 1.1669 0.9765 0.9765 0.7749 0.7749 0.7913 0.7913 0.4735 0.4735 0.5193 0.3803 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14855.48436170 -Hartree energ DENC = -21212.07004994 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.44363983 PAW double counting = 18939.99526837 -18795.53480289 entropy T*S EENTRO = 0.05029676 eigenvalues EBANDS = -2133.85227457 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.24185516 eV energy without entropy = -383.29215191 energy(sigma->0) = -383.25862074 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.2256177E-02 (-0.1468897E-04) number of electron 184.0000031 magnetization augmentation part 6.1480922 magnetization Broyden mixing: rms(total) = 0.19507E-02 rms(broyden)= 0.19422E-02 rms(prec ) = 0.21774E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5139 7.5251 3.8552 2.3932 2.3932 1.3266 1.3266 1.0904 1.0904 1.0565 0.9802 0.9802 0.7789 0.7789 0.6742 0.6742 0.4735 0.4735 0.5124 0.3804 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14855.48436170 -Hartree energ DENC = -21212.30524379 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.43999118 PAW double counting = 18942.69247264 -18798.23251197 entropy T*S EENTRO = 0.05044217 eigenvalues EBANDS = -2133.61532885 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.24411133 eV energy without entropy = -383.29455351 energy(sigma->0) = -383.26092539 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7334966E-03 (-0.3613855E-05) number of electron 184.0000031 magnetization augmentation part 6.1480918 magnetization Broyden mixing: rms(total) = 0.23584E-02 rms(broyden)= 0.23569E-02 rms(prec ) = 0.26084E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4845 7.5572 3.8956 2.3564 2.3564 1.3222 1.3222 1.1741 1.1741 0.9814 0.9814 0.9601 0.8051 0.8051 0.7455 0.7455 0.6596 0.4735 0.4735 0.5203 0.3803 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14855.48436170 -Hartree energ DENC = -21212.40309275 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.43966972 PAW double counting = 18942.17255478 -18797.71256113 entropy T*S EENTRO = 0.05043504 eigenvalues EBANDS = -2133.51791779 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.24484483 eV energy without entropy = -383.29527987 energy(sigma->0) = -383.26165651 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.4658511E-03 (-0.1382863E-05) number of electron 184.0000031 magnetization augmentation part 6.1480906 magnetization Broyden mixing: rms(total) = 0.16450E-02 rms(broyden)= 0.16431E-02 rms(prec ) = 0.18469E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6151 8.2151 4.8437 2.6610 2.6610 2.1497 1.1165 1.1165 1.1357 1.1357 1.1315 0.9370 0.9370 0.7716 0.7716 0.8899 0.8899 0.7088 0.4735 0.4735 0.5177 0.3804 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14855.48436170 -Hartree energ DENC = -21212.43839870 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.43901304 PAW double counting = 18941.02948630 -18796.56951843 entropy T*S EENTRO = 0.05042824 eigenvalues EBANDS = -2133.48238841 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.24531068 eV energy without entropy = -383.29573892 energy(sigma->0) = -383.26212009 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.6721048E-03 (-0.6777648E-05) number of electron 184.0000031 magnetization augmentation part 6.1480055 magnetization Broyden mixing: rms(total) = 0.10789E-02 rms(broyden)= 0.10728E-02 rms(prec ) = 0.11490E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5649 8.2244 4.9394 2.6619 2.6619 2.0362 1.0524 1.0524 1.2478 1.2478 1.0353 1.0353 1.0061 0.7690 0.7690 0.8082 0.8082 0.4735 0.4735 0.6737 0.3804 0.5159 0.5558 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14855.48436170 -Hartree energ DENC = -21212.50414428 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.43802032 PAW double counting = 18940.30859372 -18795.84855843 entropy T*S EENTRO = 0.05032702 eigenvalues EBANDS = -2133.41628842 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.24598279 eV energy without entropy = -383.29630980 energy(sigma->0) = -383.26275846 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 246 total energy-change (2. order) :-0.4126185E-04 (-0.3607863E-06) number of electron 184.0000031 magnetization augmentation part 6.1480052 magnetization Broyden mixing: rms(total) = 0.75738E-03 rms(broyden)= 0.75703E-03 rms(prec ) = 0.80625E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5435 8.3008 4.9994 2.6841 2.6841 2.0078 1.0820 1.0820 0.7766 0.7766 1.1944 1.1146 1.1146 0.9860 0.9860 0.7733 0.7733 0.8093 0.8093 0.7009 0.4735 0.4735 0.5177 0.3804 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14855.48436170 -Hartree energ DENC = -21212.50321883 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.43779118 PAW double counting = 18940.33745690 -18795.87741536 entropy T*S EENTRO = 0.05033488 eigenvalues EBANDS = -2133.41704010 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.24602405 eV energy without entropy = -383.29635893 energy(sigma->0) = -383.26280234 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.2787352E-04 (-0.1806924E-06) number of electron 184.0000031 magnetization augmentation part 6.1480368 magnetization Broyden mixing: rms(total) = 0.64518E-03 rms(broyden)= 0.64507E-03 rms(prec ) = 0.69987E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5489 8.2857 5.0074 2.6816 2.6816 2.0085 1.1830 1.1830 1.1875 1.1875 1.1821 1.1821 1.0023 1.0023 0.7721 0.7721 0.8598 0.8598 0.9084 0.4735 0.4735 0.3804 0.5175 0.6915 0.6915 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14855.48436170 -Hartree energ DENC = -21212.50374240 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.43763106 PAW double counting = 18940.32781607 -18795.86774248 entropy T*S EENTRO = 0.05033810 eigenvalues EBANDS = -2133.41641956 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.24605192 eV energy without entropy = -383.29639002 energy(sigma->0) = -383.26283129 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.8119631E-04 (-0.2569228E-06) number of electron 184.0000031 magnetization augmentation part 6.1480344 magnetization Broyden mixing: rms(total) = 0.47946E-03 rms(broyden)= 0.47933E-03 rms(prec ) = 0.53270E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6054 8.4794 5.6161 3.0866 2.4968 1.9803 1.9803 1.7738 1.0354 1.0354 0.9484 0.9484 1.0266 1.0266 1.0692 1.0692 0.7715 0.7715 0.4735 0.4735 0.3804 0.5175 0.8178 0.8178 0.8350 0.7034 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14855.48436170 -Hartree energ DENC = -21212.51066239 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.43769607 PAW double counting = 18940.34087311 -18795.88086602 entropy T*S EENTRO = 0.05034071 eigenvalues EBANDS = -2133.40958188 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.24613312 eV energy without entropy = -383.29647383 energy(sigma->0) = -383.26291335 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.1321996E-03 (-0.7221339E-06) number of electron 184.0000031 magnetization augmentation part 6.1480637 magnetization Broyden mixing: rms(total) = 0.48065E-03 rms(broyden)= 0.48005E-03 rms(prec ) = 0.49842E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5742 8.4891 5.7173 3.0901 2.4858 1.9882 1.9882 1.7140 1.0365 1.0365 1.0214 1.0214 1.1534 0.7715 0.7715 0.9537 0.9537 0.9673 0.9673 0.4735 0.4735 0.3804 0.7989 0.7989 0.5175 0.6796 0.6796 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14855.48436170 -Hartree energ DENC = -21212.51914592 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.43737473 PAW double counting = 18940.28409442 -18795.82406627 entropy T*S EENTRO = 0.05034435 eigenvalues EBANDS = -2133.40093392 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.24626532 eV energy without entropy = -383.29660967 energy(sigma->0) = -383.26304677 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.9660724E-05 (-0.1601679E-06) number of electron 184.0000031 magnetization augmentation part 6.1480637 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14855.48436170 -Hartree energ DENC = -21212.52373110 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.43742322 PAW double counting = 18940.30977578 -18795.84973725 entropy T*S EENTRO = 0.05034595 eigenvalues EBANDS = -2133.39641887 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.24627498 eV energy without entropy = -383.29662093 energy(sigma->0) = -383.26305696 -------------------------------------------------------------------------------------------------------- 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 -57.5794 2 -57.4188 3 -57.9611 4 -57.6562 5 -57.5452 6 -58.0315 7 -93.0628 8 -93.5173 9 -93.0507 10 -92.7881 11 -92.7519 12 -93.1973 13 -93.5860 14 -93.1242 15 -92.8077 16 -92.7677 17 -79.3630 18 -79.7078 19 -80.4251 20 -80.2400 21 -79.5505 22 -79.8097 23 -80.5125 24 -80.3072 25 -71.9694 26 -72.1801 27 -72.2884 28 -71.9141 29 -72.1284 30 -72.2920 31 -41.6940 32 -41.6014 33 -43.4077 34 -41.2131 35 -41.1693 36 -41.2746 37 -41.7594 38 -41.7938 39 -41.7280 40 -44.7501 41 -44.6866 42 -39.7486 43 -39.7283 44 -39.7203 45 -39.7651 46 -39.7008 47 -39.7724 48 -42.8837 49 -42.9039 50 -42.9130 51 -43.0506 52 -41.7722 53 -41.6876 54 -43.5646 55 -41.4751 56 -41.4683 57 -41.5255 58 -41.8280 59 -41.8552 60 -41.8050 61 -44.8316 62 -44.7468 63 -39.9217 64 -39.8171 65 -39.8247 66 -39.8126 67 -39.7233 68 -39.7868 69 -42.8899 70 -42.8966 71 -43.0054 72 -43.0213 E-fermi : -5.1551 XC(G=0): -1.0314 alpha+bet : -0.5867 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.0741 2.00000 2 -25.0019 2.00000 3 -24.5262 2.00000 4 -24.4458 2.00000 5 -24.1730 2.00000 6 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-0.003 8.441 -0.002 0.005 -18.653 0.003 0.004 0.005 0.005 -0.002 8.434 -0.009 0.003 -18.640 total augmentation occupancy for first ion, spin component: 1 7.239 -3.065 0.102 0.204 -0.040 0.015 0.032 -0.006 -3.065 1.326 -0.077 -0.160 0.038 -0.008 -0.018 0.004 0.102 -0.077 1.590 -0.000 -0.004 0.137 -0.003 0.005 0.204 -0.160 -0.000 1.586 0.001 -0.003 0.131 -0.002 -0.040 0.038 -0.004 0.001 1.598 0.005 -0.002 0.124 0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001 0.032 -0.018 -0.003 0.131 -0.002 -0.000 0.011 -0.000 -0.006 0.004 0.005 -0.002 0.124 0.001 -0.000 0.010 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 12.76275 12.76275 12.76275 Ewald 4950.00353 4288.97869 5616.48941 689.58777 -458.87414 1314.78535 Hartree 6906.74657 6428.82801 7876.98894 587.78478 -387.76186 1259.99858 E(xc) -723.90611 -724.32857 -724.07111 0.27836 -0.29472 0.03352 Local -13847.57991-12707.17709-15461.50822 -1269.90112 824.72693 -2576.59075 n-local -65.17035 -62.79407 -64.81614 -0.23290 -0.31435 -1.80604 augment 10.92703 10.19079 10.08628 -0.34002 1.46273 -0.02313 Kinetic 2746.90153 2742.66014 2723.46791 -6.79035 21.18762 4.57251 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -9.3149668 -10.8793550 -10.6001749 0.3865101 0.1322201 0.9700381 in kB -1.6582476 -1.9367395 -1.8870400 0.0688064 0.0235378 0.1726859 external PRESSURE = -1.8273424 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 9000.00 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 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-.195E+01 0.538E+01 -.430E+01 -.322E-03 0.851E-03 -.623E-03 ----------------------------------------------------------------------------------------------- 0.397E+02 -.598E+02 -.315E+02 -.327E-12 -.142E-13 -.568E-13 -.397E+02 0.597E+02 0.315E+02 0.593E-02 -.555E-02 -.176E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.46276 10.53608 4.89886 0.003391 0.000652 -0.006539 8.02188 7.93284 4.16601 0.006852 0.002151 0.002852 4.11575 9.11185 3.41759 0.001631 -0.005066 -0.000702 19.34321 12.77973 7.29113 0.018892 0.026602 0.007930 16.45473 11.62497 7.31690 0.131640 0.233524 0.028027 17.84479 15.52224 7.28929 -0.000958 -0.006379 0.004178 8.08119 9.79662 4.27142 -0.011836 0.001109 -0.003888 5.06180 10.70617 3.68407 -0.003859 -0.002935 -0.007349 10.82512 10.78008 5.41249 -0.011228 0.010079 -0.005279 13.49476 9.49159 5.42079 -0.081525 -0.186345 -0.064366 11.25438 8.43938 7.27986 0.026208 -0.024197 0.001082 18.15934 11.50375 6.57533 0.116426 0.010146 -0.016010 19.27258 14.51313 6.61885 -0.013027 -0.019301 -0.009322 19.06658 8.44972 6.51728 0.030856 0.052277 0.070663 17.12240 6.42013 5.46160 -0.031727 0.098891 0.066516 16.96355 7.34064 8.38164 0.155458 0.052268 0.265451 8.45947 10.46039 2.80483 -0.000249 -0.023170 0.004693 9.27977 10.20230 5.33611 0.026136 0.012429 -0.000137 5.79692 11.22266 2.26981 0.009101 0.004476 0.010742 4.00131 11.92912 4.08710 0.016837 -0.014415 0.000665 18.08887 11.66854 4.92737 -0.038163 0.028280 0.043997 18.74876 10.00944 6.93700 0.023132 -0.044955 -0.019120 19.14276 14.29782 4.96157 0.019597 0.000084 -0.005844 20.70048 15.33993 6.85384 0.002305 0.015814 0.007754 11.86811 9.52215 6.03643 -0.083113 -0.003829 0.031512 10.38212 9.19448 8.55960 -0.029995 0.018149 0.016418 14.14484 11.08278 5.50861 -0.135295 0.239338 -0.239520 17.70847 7.40869 6.79382 -0.027829 -0.075328 -0.169237 18.02621 7.71686 9.69320 -0.196176 -0.057902 -0.164713 18.17120 5.16988 4.90356 0.067222 -0.066995 -0.028531 6.11450 9.96408 5.77625 -0.000378 -0.000510 -0.004207 6.69757 11.55266 5.26176 0.004717 0.003470 -0.004765 7.69263 10.86060 2.34381 -0.005924 0.005610 -0.010320 7.86729 7.47384 5.15413 -0.000362 -0.004581 -0.004062 8.97371 7.55296 3.76421 -0.003354 -0.005347 0.005463 7.21871 7.59076 3.49550 -0.001111 0.001814 0.003011 3.32028 9.23522 2.66688 -0.004100 0.004548 -0.003613 3.64992 8.75660 4.35029 -0.002780 0.002675 0.000993 4.78822 8.31583 3.06326 -0.004096 0.000752 0.000870 5.24255 11.68445 1.62139 -0.009277 0.005946 -0.004567 3.15024 11.68212 4.47846 -0.015041 -0.009339 0.009711 11.31627 11.17999 4.06360 -0.002643 0.001181 0.011221 10.79057 11.95762 6.32825 0.003406 -0.005462 -0.001366 14.22105 8.44374 6.21334 -0.015265 0.066010 -0.037586 13.56378 9.14467 3.97234 -0.003380 -0.035978 -0.040990 10.31087 7.45489 6.67474 0.007391 0.012208 -0.000126 12.43955 7.75345 7.86822 -0.008053 0.006958 -0.010361 9.43338 9.52416 8.39573 0.007121 -0.003914 -0.000294 10.86222 9.80210 9.21985 -0.004976 0.000299 -0.002167 14.84532 11.38515 4.82618 -0.160987 -0.077258 0.093822 14.32432 11.53010 6.40864 -0.352236 -0.033542 -0.315231 19.21875 12.81094 8.38775 0.002843 -0.002899 -0.016363 20.36483 12.40411 7.10479 0.018132 0.008687 -0.002322 18.45943 12.51672 4.60067 -0.014793 -0.027150 0.013704 16.45224 11.42803 8.39151 0.071763 0.003555 0.269456 15.79810 10.88657 6.83824 0.395098 -0.091406 0.172491 16.01347 12.62659 7.14637 0.114986 -0.134889 0.058867 17.82219 16.53064 6.84877 -0.002657 0.008552 -0.005037 17.90655 15.63245 8.38349 -0.001243 0.002035 -0.001135 16.88266 15.03871 7.06143 0.003581 0.007476 0.002449 19.38394 15.04588 4.39241 0.000269 -0.005253 -0.000539 20.71117 16.04106 7.52299 0.000347 -0.001661 -0.004113 19.41400 8.34992 5.06749 -0.004661 0.001106 -0.016646 20.24312 8.04354 7.34055 -0.006557 0.010836 -0.011851 15.86777 5.78288 5.95594 0.012475 0.004951 -0.002708 16.87596 7.28053 4.26882 0.004761 -0.009596 0.016960 15.85270 8.32888 8.48160 -0.032671 0.018203 0.013614 16.45149 5.95307 8.56401 -0.012372 -0.024053 -0.006725 18.22109 8.68847 9.91683 0.016818 0.029464 0.007211 18.83460 7.13376 9.88888 0.050589 -0.018233 0.013540 18.91061 5.39034 4.23990 -0.020890 0.001212 0.004918 18.45859 4.41399 5.52191 -0.015196 0.008070 -0.013133 ----------------------------------------------------------------------------------- total drift: 0.008252 -0.043181 -0.005424 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.2462749783 eV energy without entropy= -383.2966209272 energy(sigma->0) = -383.26305696 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.493 0.013 2.178 5 0.675 1.513 0.017 2.205 6 0.672 1.504 0.017 2.193 7 0.667 0.959 0.333 1.959 8 0.672 0.958 0.317 1.947 9 0.677 0.960 0.266 1.903 10 0.679 0.989 0.241 1.909 11 0.679 0.981 0.235 1.895 12 0.666 0.961 0.336 1.963 13 0.672 0.959 0.318 1.949 14 0.674 0.966 0.274 1.914 15 0.679 0.980 0.236 1.894 16 0.680 0.979 0.236 1.894 17 1.244 2.949 0.010 4.204 18 1.236 2.970 0.005 4.211 19 1.241 2.954 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 2.977 0.005 4.216 23 1.242 2.953 0.010 4.204 24 1.245 2.944 0.010 4.199 25 0.974 2.195 0.006 3.175 26 0.963 2.236 0.014 3.213 27 0.966 2.236 0.014 3.216 28 0.975 2.197 0.006 3.177 29 0.961 2.238 0.014 3.213 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 0.155 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 36 0.162 0.002 0.000 0.164 37 0.161 0.002 0.000 0.164 38 0.161 0.002 0.000 0.164 39 0.161 0.002 0.000 0.163 40 0.154 0.006 0.000 0.160 41 0.155 0.006 0.000 0.161 42 0.151 0.001 0.000 0.152 43 0.152 0.001 0.000 0.153 44 0.151 0.001 0.000 0.151 45 0.152 0.001 0.000 0.152 46 0.152 0.001 0.000 0.152 47 0.151 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 0.159 0.004 0.000 0.163 51 0.160 0.004 0.000 0.165 52 0.159 0.002 0.000 0.161 53 0.158 0.002 0.000 0.161 54 0.148 0.006 0.000 0.154 55 0.163 0.002 0.000 0.165 56 0.161 0.002 0.000 0.164 57 0.161 0.002 0.000 0.163 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 0.166 70 0.162 0.004 0.000 0.166 71 0.161 0.004 0.000 0.165 72 0.161 0.004 0.000 0.165 -------------------------------------------------- tot 33.10 55.79 3.03 91.92 total amount of memory used by VASP MPI-rank0 563015. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7983. 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): 710.977 User time (sec): 643.098 System time (sec): 67.879 Elapsed time (sec): 713.997 Maximum memory used (kb): 1305544. Average memory used (kb): N/A Minor page faults: 372633 Major page faults: 0 Voluntary context switches: 12603