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 23:53:42 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 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 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 0.366 0.566 0.412- 31 1.10 32 1.10 8 1.87 7 1.88 2 0.361 0.454 0.558- 36 1.10 34 1.10 35 1.10 7 1.87 3 0.459 0.496 0.393- 37 1.09 39 1.10 38 1.10 8 1.87 4 0.625 0.627 0.350- 52 1.10 53 1.10 13 1.86 12 1.88 5 0.593 0.532 0.503- 56 1.10 57 1.10 55 1.10 12 1.87 6 0.638 0.732 0.504- 60 1.10 59 1.10 58 1.10 13 1.87 7 0.342 0.539 0.523- 18 1.65 17 1.66 2 1.87 1 1.88 8 0.427 0.576 0.408- 20 1.67 19 1.69 1 1.87 3 1.87 9 0.237 0.542 0.557- 43 1.49 42 1.50 18 1.64 25 1.75 10 0.195 0.456 0.699- 45 1.49 44 1.49 27 1.73 25 1.75 11 0.218 0.396 0.517- 46 1.49 47 1.49 26 1.72 25 1.76 12 0.582 0.564 0.388- 22 1.63 21 1.67 5 1.87 4 1.88 13 0.620 0.715 0.387- 24 1.66 23 1.68 4 1.86 6 1.87 14 0.576 0.439 0.248- 64 1.49 63 1.49 22 1.64 28 1.73 15 0.545 0.305 0.314- 66 1.49 65 1.49 30 1.72 28 1.76 16 0.644 0.336 0.316- 68 1.49 67 1.49 29 1.72 28 1.76 17 0.356 0.596 0.599- 33 0.98 7 1.66 18 0.287 0.537 0.516- 9 1.64 7 1.65 19 0.440 0.612 0.507- 40 0.97 8 1.69 20 0.440 0.628 0.325- 41 0.97 8 1.67 21 0.532 0.600 0.382- 54 0.98 12 1.67 22 0.583 0.500 0.321- 12 1.63 14 1.64 23 0.565 0.730 0.375- 61 0.97 13 1.68 24 0.647 0.765 0.317- 62 0.97 13 1.66 25 0.217 0.464 0.592- 9 1.75 10 1.75 11 1.76 26 0.212 0.417 0.406- 48 1.02 49 1.02 11 1.72 27 0.144 0.495 0.719- 50 1.02 51 1.02 10 1.73 28 0.589 0.361 0.291- 14 1.73 16 1.76 15 1.76 29 0.685 0.382 0.265- 69 1.02 70 1.02 16 1.72 30 0.521 0.262 0.227- 72 1.02 71 1.02 15 1.72 31 0.356 0.530 0.360- 1 1.10 32 0.350 0.614 0.395- 1 1.10 33 0.385 0.614 0.590- 17 0.98 34 0.353 0.415 0.509- 2 1.10 35 0.346 0.440 0.622- 2 1.10 36 0.398 0.453 0.568- 2 1.10 37 0.494 0.506 0.390- 3 1.09 38 0.449 0.472 0.330- 3 1.10 39 0.452 0.461 0.448- 3 1.10 40 0.471 0.626 0.513- 19 0.97 41 0.472 0.631 0.314- 20 0.97 42 0.235 0.586 0.638- 9 1.50 43 0.208 0.570 0.486- 9 1.49 44 0.188 0.382 0.713- 10 1.49 45 0.226 0.485 0.765- 10 1.49 46 0.261 0.360 0.522- 11 1.49 47 0.180 0.351 0.543- 11 1.49 48 0.239 0.432 0.370- 26 1.02 49 0.184 0.441 0.384- 26 1.02 50 0.144 0.544 0.734- 27 1.02 51 0.116 0.481 0.686- 27 1.02 52 0.659 0.609 0.369- 4 1.10 53 0.624 0.628 0.277- 4 1.10 54 0.534 0.649 0.378- 21 0.98 55 0.625 0.506 0.505- 5 1.10 56 0.567 0.497 0.523- 5 1.10 57 0.594 0.573 0.552- 5 1.10 58 0.632 0.785 0.522- 6 1.10 59 0.673 0.721 0.514- 6 1.10 60 0.619 0.702 0.552- 6 1.10 61 0.554 0.776 0.373- 23 0.97 62 0.665 0.800 0.342- 24 0.97 63 0.529 0.438 0.219- 14 1.49 64 0.606 0.456 0.170- 14 1.49 65 0.565 0.254 0.376- 15 1.49 66 0.509 0.343 0.358- 15 1.49 67 0.653 0.342 0.414- 16 1.49 68 0.647 0.265 0.288- 16 1.49 69 0.698 0.423 0.295- 29 1.02 70 0.688 0.385 0.198- 29 1.02 71 0.499 0.285 0.187- 30 1.02 72 0.539 0.227 0.194- 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) 0.365663480 0.565836730 0.412473290 0.361321000 0.453950040 0.557877520 0.458522760 0.496146660 0.393425400 0.625156940 0.626863780 0.350494860 0.593101890 0.532402320 0.502799780 0.637662400 0.732390680 0.504199870 0.342358950 0.539171480 0.523185660 0.427445730 0.576471650 0.408042410 0.236960890 0.541836430 0.557459480 0.194823030 0.455550010 0.698983730 0.217851430 0.396157410 0.516553460 0.582269570 0.564292200 0.387941280 0.619540600 0.715352850 0.387011540 0.576400370 0.439478820 0.247833680 0.545330530 0.305142190 0.314497370 0.643518220 0.336036170 0.316145210 0.355528540 0.595911090 0.599187940 0.287394080 0.537334660 0.516210100 0.440210830 0.611724220 0.507020090 0.440228670 0.628228500 0.324870750 0.532058000 0.600487150 0.382495480 0.582842230 0.499897030 0.320826160 0.564639460 0.730155950 0.375459750 0.647347710 0.764640660 0.317189970 0.217290960 0.463807610 0.591620700 0.211785190 0.417495230 0.406217520 0.144398670 0.494557510 0.719172150 0.588909670 0.361366570 0.290869240 0.684576570 0.382171920 0.265035380 0.521320650 0.261905070 0.227445350 0.355654120 0.530070500 0.360179590 0.350031900 0.614160320 0.395477760 0.385387640 0.614331020 0.589556640 0.352593750 0.415376530 0.508531170 0.345597930 0.440156840 0.621579810 0.397649910 0.452743310 0.567832980 0.494365160 0.505916050 0.390264380 0.448919310 0.472086710 0.330392920 0.452353530 0.460779150 0.447924790 0.470982510 0.626125550 0.513157840 0.472167440 0.630515620 0.313533100 0.235251940 0.586124500 0.637708480 0.208115770 0.570060560 0.485797360 0.188119960 0.382441270 0.713339960 0.226369600 0.484720910 0.765097380 0.261150440 0.359607370 0.522372270 0.180270180 0.351429750 0.543141840 0.238777300 0.431972250 0.370057850 0.183753900 0.440701720 0.383922420 0.143625430 0.544149040 0.734222350 0.116363520 0.480824580 0.685651360 0.658556190 0.608525160 0.369290580 0.624418750 0.627654470 0.276853500 0.534264140 0.649267680 0.377664830 0.625230320 0.505836780 0.505482410 0.567017600 0.496852240 0.523138310 0.594036010 0.572910260 0.552420250 0.632404890 0.785174130 0.522391340 0.673256180 0.721003040 0.513591200 0.618687020 0.701847140 0.551979930 0.554225840 0.776042890 0.372601670 0.665194440 0.800410880 0.342276030 0.528792290 0.437564440 0.219170960 0.605649260 0.455544970 0.170403410 0.565274990 0.254378280 0.375574240 0.508558220 0.343072590 0.357642130 0.652772160 0.342111780 0.413646760 0.647265750 0.264621070 0.288063480 0.697767610 0.423038350 0.295327560 0.687528610 0.385207700 0.197658660 0.499229620 0.285288120 0.186506870 0.538832160 0.226528110 0.193580070 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) 0.36566348 0.56583673 0.41247329 0.36132100 0.45395004 0.55787752 0.45852276 0.49614666 0.39342540 0.62515694 0.62686378 0.35049486 0.59310189 0.53240232 0.50279978 0.63766240 0.73239068 0.50419987 0.34235895 0.53917148 0.52318566 0.42744573 0.57647165 0.40804241 0.23696089 0.54183643 0.55745948 0.19482303 0.45555001 0.69898373 0.21785143 0.39615741 0.51655346 0.58226957 0.56429220 0.38794128 0.61954060 0.71535285 0.38701154 0.57640037 0.43947882 0.24783368 0.54533053 0.30514219 0.31449737 0.64351822 0.33603617 0.31614521 0.35552854 0.59591109 0.59918794 0.28739408 0.53733466 0.51621010 0.44021083 0.61172422 0.50702009 0.44022867 0.62822850 0.32487075 0.53205800 0.60048715 0.38249548 0.58284223 0.49989703 0.32082616 0.56463946 0.73015595 0.37545975 0.64734771 0.76464066 0.31718997 0.21729096 0.46380761 0.59162070 0.21178519 0.41749523 0.40621752 0.14439867 0.49455751 0.71917215 0.58890967 0.36136657 0.29086924 0.68457657 0.38217192 0.26503538 0.52132065 0.26190507 0.22744535 0.35565412 0.53007050 0.36017959 0.35003190 0.61416032 0.39547776 0.38538764 0.61433102 0.58955664 0.35259375 0.41537653 0.50853117 0.34559793 0.44015684 0.62157981 0.39764991 0.45274331 0.56783298 0.49436516 0.50591605 0.39026438 0.44891931 0.47208671 0.33039292 0.45235353 0.46077915 0.44792479 0.47098251 0.62612555 0.51315784 0.47216744 0.63051562 0.31353310 0.23525194 0.58612450 0.63770848 0.20811577 0.57006056 0.48579736 0.18811996 0.38244127 0.71333996 0.22636960 0.48472091 0.76509738 0.26115044 0.35960737 0.52237227 0.18027018 0.35142975 0.54314184 0.23877730 0.43197225 0.37005785 0.18375390 0.44070172 0.38392242 0.14362543 0.54414904 0.73422235 0.11636352 0.48082458 0.68565136 0.65855619 0.60852516 0.36929058 0.62441875 0.62765447 0.27685350 0.53426414 0.64926768 0.37766483 0.62523032 0.50583678 0.50548241 0.56701760 0.49685224 0.52313831 0.59403601 0.57291026 0.55242025 0.63240489 0.78517413 0.52239134 0.67325618 0.72100304 0.51359120 0.61868702 0.70184714 0.55197993 0.55422584 0.77604289 0.37260167 0.66519444 0.80041088 0.34227603 0.52879229 0.43756444 0.21917096 0.60564926 0.45554497 0.17040341 0.56527499 0.25437828 0.37557424 0.50855822 0.34307259 0.35764213 0.65277216 0.34211178 0.41364676 0.64726575 0.26462107 0.28806348 0.69776761 0.42303835 0.29532756 0.68752861 0.38520770 0.19765866 0.49922962 0.28528812 0.18650687 0.53883216 0.22652811 0.19358007 position of ions in cartesian coordinates (Angst): 10.96990440 11.31673460 6.18709935 10.83963000 9.07900080 8.36816280 13.75568280 9.92293320 5.90138100 18.75470820 12.53727560 5.25742290 17.79305670 10.64804640 7.54199670 19.12987200 14.64781360 7.56299805 10.27076850 10.78342960 7.84778490 12.82337190 11.52943300 6.12063615 7.10882670 10.83672860 8.36189220 5.84469090 9.11100020 10.48475595 6.53554290 7.92314820 7.74830190 17.46808710 11.28584400 5.81911920 18.58621800 14.30705700 5.80517310 17.29201110 8.78957640 3.71750520 16.35991590 6.10284380 4.71746055 19.30554660 6.72072340 4.74217815 10.66585620 11.91822180 8.98781910 8.62182240 10.74669320 7.74315150 13.20632490 12.23448440 7.60530135 13.20686010 12.56457000 4.87306125 15.96174000 12.00974300 5.73743220 17.48526690 9.99794060 4.81239240 16.93918380 14.60311900 5.63189625 19.42043130 15.29281320 4.75784955 6.51872880 9.27615220 8.87431050 6.35355570 8.34990460 6.09326280 4.33196010 9.89115020 10.78758225 17.66729010 7.22733140 4.36303860 20.53729710 7.64343840 3.97553070 15.63961950 5.23810140 3.41168025 10.66962360 10.60141000 5.40269385 10.50095700 12.28320640 5.93216640 11.56162920 12.28662040 8.84334960 10.57781250 8.30753060 7.62796755 10.36793790 8.80313680 9.32369715 11.92949730 9.05486620 8.51749470 14.83095480 10.11832100 5.85396570 13.46757930 9.44173420 4.95589380 13.57060590 9.21558300 6.71887185 14.12947530 12.52251100 7.69736760 14.16502320 12.61031240 4.70299650 7.05755820 11.72249000 9.56562720 6.24347310 11.40121120 7.28696040 5.64359880 7.64882540 10.70009940 6.79108800 9.69441820 11.47646070 7.83451320 7.19214740 7.83558405 5.40810540 7.02859500 8.14712760 7.16331900 8.63944500 5.55086775 5.51261700 8.81403440 5.75883630 4.30876290 10.88298080 11.01333525 3.49090560 9.61649160 10.28477040 19.75668570 12.17050320 5.53935870 18.73256250 12.55308940 4.15280250 16.02792420 12.98535360 5.66497245 18.75690960 10.11673560 7.58223615 17.01052800 9.93704480 7.84707465 17.82108030 11.45820520 8.28630375 18.97214670 15.70348260 7.83587010 20.19768540 14.42006080 7.70386800 18.56061060 14.03694280 8.27969895 16.62677520 15.52085780 5.58902505 19.95583320 16.00821760 5.13414045 15.86376870 8.75128880 3.28756440 18.16947780 9.11089940 2.55605115 16.95824970 5.08756560 5.63361360 15.25674660 6.86145180 5.36463195 19.58316480 6.84223560 6.20470140 19.41797250 5.29242140 4.32095220 20.93302830 8.46076700 4.42991340 20.62585830 7.70415400 2.96487990 14.97688860 5.70576240 2.79760305 16.16496480 4.53056220 2.90370105 -------------------------------------------------------------------------------------------------------- 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 1508461. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7983. kBytes fftplans : 324100. kBytes grid : 807441. kBytes one-center: 221. kBytes wavefun : 338716. 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 2388 Maximum index for augmentation-charges 4246 (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 : 322 total energy-change (2. order) : 0.1512340E+04 (-0.4353824E+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 = 16147.51848449 -Hartree energ DENC = -21664.27860653 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.13923411 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03883080 eigenvalues EBANDS = -1040.92825374 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1512.33964132 eV energy without entropy = 1512.30081052 energy(sigma->0) = 1512.32669772 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 428 total energy-change (2. order) :-0.1259480E+04 (-0.1181950E+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 = 16147.51848449 -Hartree energ DENC = -21664.27860653 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.13923411 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03574429 eigenvalues EBANDS = -2300.40554151 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 252.85926704 eV energy without entropy = 252.82352275 energy(sigma->0) = 252.84735228 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 348 total energy-change (2. order) :-0.6076914E+03 (-0.6038768E+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 = 16147.51848449 -Hartree energ DENC = -21664.27860653 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.13923411 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02615180 eigenvalues EBANDS = -2908.08732146 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -354.83210540 eV energy without entropy = -354.85825720 energy(sigma->0) = -354.84082267 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.7819187E+02 (-0.7786122E+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 = 16147.51848449 -Hartree energ DENC = -21664.27860653 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.13923411 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03341139 eigenvalues EBANDS = -2986.28645154 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.02397588 eV energy without entropy = -433.05738728 energy(sigma->0) = -433.03511301 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) :-0.1858817E+01 (-0.1855327E+01) number of electron 183.9999981 magnetization augmentation part 8.2866664 magnetization Broyden mixing: rms(total) = 0.42587E+01 rms(broyden)= 0.42562E+01 rms(prec ) = 0.44182E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16147.51848449 -Hartree energ DENC = -21664.27860653 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.13923411 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03375097 eigenvalues EBANDS = -2988.14560794 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.88279271 eV energy without entropy = -434.91654368 energy(sigma->0) = -434.89404303 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) : 0.4581660E+02 (-0.1484319E+02) number of electron 183.9999979 magnetization augmentation part 6.4080953 magnetization Broyden mixing: rms(total) = 0.20793E+01 rms(broyden)= 0.20786E+01 rms(prec ) = 0.21171E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1536 1.1536 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16147.51848449 -Hartree energ DENC = -22089.15325836 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.39159893 PAW double counting = 10124.98922664 -9979.49011059 entropy T*S EENTRO = 0.04249012 eigenvalues EBANDS = -2537.60633264 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.06619584 eV energy without entropy = -389.10868595 energy(sigma->0) = -389.08035921 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) : 0.3474607E+01 (-0.1252240E+01) number of electron 183.9999978 magnetization augmentation part 6.1100602 magnetization Broyden mixing: rms(total) = 0.10356E+01 rms(broyden)= 0.10354E+01 rms(prec ) = 0.10603E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2918 1.2918 1.2918 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16147.51848449 -Hartree energ DENC = -22229.75840795 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.61107183 PAW double counting = 15046.99480383 -14902.23641043 entropy T*S EENTRO = 0.04549016 eigenvalues EBANDS = -2401.00832596 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.59158843 eV energy without entropy = -385.63707860 energy(sigma->0) = -385.60675182 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.1425447E+01 (-0.1867446E+00) number of electron 183.9999979 magnetization augmentation part 6.2081066 magnetization Broyden mixing: rms(total) = 0.42188E+00 rms(broyden)= 0.42182E+00 rms(prec ) = 0.44083E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4864 2.2976 1.0808 1.0808 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16147.51848449 -Hartree energ DENC = -22301.22682810 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.55117960 PAW double counting = 17252.98566385 -17108.44386914 entropy T*S EENTRO = 0.04786124 eigenvalues EBANDS = -2331.84033941 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.16614188 eV energy without entropy = -384.21400312 energy(sigma->0) = -384.18209563 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.5156953E+00 (-0.1374360E+00) number of electron 183.9999978 magnetization augmentation part 6.1768067 magnetization Broyden mixing: rms(total) = 0.12999E+00 rms(broyden)= 0.12975E+00 rms(prec ) = 0.15033E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3012 2.3224 1.0626 1.0626 0.7572 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16147.51848449 -Hartree energ DENC = -22385.67781556 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.81914817 PAW double counting = 18941.77554523 -18797.54719995 entropy T*S EENTRO = 0.03256196 eigenvalues EBANDS = -2250.81287647 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.65044654 eV energy without entropy = -383.68300850 energy(sigma->0) = -383.66130052 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) : 0.6081750E-01 (-0.3608937E-01) number of electron 183.9999978 magnetization augmentation part 6.1709188 magnetization Broyden mixing: rms(total) = 0.12774E+00 rms(broyden)= 0.12746E+00 rms(prec ) = 0.14488E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1145 2.3154 1.0560 1.0560 0.5987 0.5467 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16147.51848449 -Hartree energ DENC = -22399.55352445 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.19207926 PAW double counting = 19000.50589087 -18856.25062248 entropy T*S EENTRO = 0.04199473 eigenvalues EBANDS = -2237.28563705 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.58962903 eV energy without entropy = -383.63162376 energy(sigma->0) = -383.60362728 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 348 total energy-change (2. order) : 0.3411916E-01 (-0.1821872E-01) number of electron 183.9999978 magnetization augmentation part 6.1666732 magnetization Broyden mixing: rms(total) = 0.71055E-01 rms(broyden)= 0.70660E-01 rms(prec ) = 0.87109E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1361 2.2274 1.5377 1.0494 1.0494 0.4762 0.4762 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16147.51848449 -Hartree energ DENC = -22404.88516759 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.29068345 PAW double counting = 19000.76002291 -18856.48525730 entropy T*S EENTRO = 0.04623917 eigenvalues EBANDS = -2232.04222059 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.55550987 eV energy without entropy = -383.60174903 energy(sigma->0) = -383.57092292 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) : 0.2444185E-01 (-0.2296274E-02) number of electron 183.9999978 magnetization augmentation part 6.1668410 magnetization Broyden mixing: rms(total) = 0.41341E-01 rms(broyden)= 0.41327E-01 rms(prec ) = 0.57787E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2188 2.2332 2.2332 1.1068 1.1068 0.8900 0.4809 0.4809 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16147.51848449 -Hartree energ DENC = -22420.99138304 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.56124049 PAW double counting = 18985.91797678 -18841.57742284 entropy T*S EENTRO = 0.04415557 eigenvalues EBANDS = -2216.24582505 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.53106801 eV energy without entropy = -383.57522358 energy(sigma->0) = -383.54578654 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) : 0.2075743E-01 (-0.1542779E-02) number of electron 183.9999978 magnetization augmentation part 6.1648823 magnetization Broyden mixing: rms(total) = 0.28047E-01 rms(broyden)= 0.28024E-01 rms(prec ) = 0.40630E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3049 2.6042 2.6042 1.0924 1.0924 1.0552 1.0552 0.4680 0.4680 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16147.51848449 -Hartree energ DENC = -22442.04411534 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.93104265 PAW double counting = 18980.23335208 -18835.84046796 entropy T*S EENTRO = 0.04616791 eigenvalues EBANDS = -2195.59648001 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51031058 eV energy without entropy = -383.55647849 energy(sigma->0) = -383.52569989 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.9593705E-03 (-0.4340061E-02) number of electron 183.9999978 magnetization augmentation part 6.1603016 magnetization Broyden mixing: rms(total) = 0.40325E-01 rms(broyden)= 0.40156E-01 rms(prec ) = 0.47582E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2700 3.1511 2.4988 1.1357 1.1181 1.1181 0.7451 0.7451 0.4592 0.4592 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16147.51848449 -Hartree energ DENC = -22460.65150655 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.21740199 PAW double counting = 18962.82415433 -18818.40628528 entropy T*S EENTRO = 0.04637012 eigenvalues EBANDS = -2177.29967592 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50935121 eV energy without entropy = -383.55572134 energy(sigma->0) = -383.52480792 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.7733211E-03 (-0.2976017E-02) number of electron 183.9999978 magnetization augmentation part 6.1599815 magnetization Broyden mixing: rms(total) = 0.24410E-01 rms(broyden)= 0.24155E-01 rms(prec ) = 0.29754E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2448 3.3373 2.4872 1.1597 1.1597 1.1272 0.8743 0.8743 0.4727 0.4727 0.4826 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16147.51848449 -Hartree energ DENC = -22468.11589097 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.30097054 PAW double counting = 18949.31975219 -18804.88586148 entropy T*S EENTRO = 0.04891173 eigenvalues EBANDS = -2169.93819662 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51012453 eV energy without entropy = -383.55903626 energy(sigma->0) = -383.52642844 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 276 total energy-change (2. order) :-0.7836249E-02 (-0.4375080E-03) number of electron 183.9999978 magnetization augmentation part 6.1604836 magnetization Broyden mixing: rms(total) = 0.10703E-01 rms(broyden)= 0.10691E-01 rms(prec ) = 0.15882E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3787 4.1251 2.4981 1.9450 1.1674 1.1674 0.9448 0.9448 0.9044 0.4690 0.4690 0.5314 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16147.51848449 -Hartree energ DENC = -22474.10780296 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.33831568 PAW double counting = 18936.82407821 -18792.38415756 entropy T*S EENTRO = 0.04856762 eigenvalues EBANDS = -2163.99715185 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51796078 eV energy without entropy = -383.56652840 energy(sigma->0) = -383.53414999 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1439041E-01 (-0.5093316E-03) number of electron 183.9999978 magnetization augmentation part 6.1601792 magnetization Broyden mixing: rms(total) = 0.10322E-01 rms(broyden)= 0.10284E-01 rms(prec ) = 0.12671E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4116 4.8320 2.5487 2.3308 1.0979 1.0979 1.0522 0.8766 0.8766 0.7320 0.4673 0.4673 0.5596 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16147.51848449 -Hartree energ DENC = -22484.80674990 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.40634459 PAW double counting = 18919.53486968 -18775.08988751 entropy T*S EENTRO = 0.05050797 eigenvalues EBANDS = -2153.38762610 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.53235119 eV energy without entropy = -383.58285916 energy(sigma->0) = -383.54918718 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) :-0.5896688E-02 (-0.3190296E-03) number of electron 183.9999978 magnetization augmentation part 6.1599931 magnetization Broyden mixing: rms(total) = 0.76786E-02 rms(broyden)= 0.76446E-02 rms(prec ) = 0.94743E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3439 4.9615 2.5439 2.3453 1.1168 1.0911 1.0911 0.8398 0.8398 0.4668 0.4668 0.5936 0.5572 0.5572 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16147.51848449 -Hartree energ DENC = -22487.97700591 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.41926400 PAW double counting = 18917.46258120 -18773.01841931 entropy T*S EENTRO = 0.05323086 eigenvalues EBANDS = -2150.23808880 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.53824788 eV energy without entropy = -383.59147873 energy(sigma->0) = -383.55599149 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 356 total energy-change (2. order) :-0.3071015E-02 (-0.8951908E-04) number of electron 183.9999978 magnetization augmentation part 6.1599117 magnetization Broyden mixing: rms(total) = 0.69371E-02 rms(broyden)= 0.69268E-02 rms(prec ) = 0.87815E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2989 4.9219 2.5281 2.3748 1.1023 1.1023 1.0857 0.9030 0.9030 0.5977 0.5977 0.4667 0.4667 0.5673 0.5673 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16147.51848449 -Hartree energ DENC = -22488.84364663 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.41812150 PAW double counting = 18919.27571342 -18774.83139846 entropy T*S EENTRO = 0.05466208 eigenvalues EBANDS = -2149.37496089 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.54131889 eV energy without entropy = -383.59598097 energy(sigma->0) = -383.55953958 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.1375290E-02 (-0.2033810E-04) number of electron 183.9999978 magnetization augmentation part 6.1597173 magnetization Broyden mixing: rms(total) = 0.73006E-02 rms(broyden)= 0.72979E-02 rms(prec ) = 0.91742E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2841 4.9399 2.4633 2.4633 0.7381 1.0925 1.0925 1.0979 0.9073 0.9073 0.6993 0.6993 0.4666 0.4666 0.6141 0.6141 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16147.51848449 -Hartree energ DENC = -22489.14395616 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.41812624 PAW double counting = 18921.52895482 -18777.08501710 entropy T*S EENTRO = 0.05567600 eigenvalues EBANDS = -2149.07666806 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.54269418 eV energy without entropy = -383.59837018 energy(sigma->0) = -383.56125285 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) : 0.3588940E-03 (-0.4486916E-05) number of electron 183.9999978 magnetization augmentation part 6.1596037 magnetization Broyden mixing: rms(total) = 0.71507E-02 rms(broyden)= 0.71502E-02 rms(prec ) = 0.89518E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3670 5.0640 2.0112 2.5162 2.5162 1.1852 1.1852 1.1684 0.8416 0.8416 0.9387 0.9387 0.7082 0.4669 0.4669 0.5767 0.4467 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16147.51848449 -Hartree energ DENC = -22489.04744432 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.41931792 PAW double counting = 18921.88182557 -18777.43838785 entropy T*S EENTRO = 0.05495180 eigenvalues EBANDS = -2149.17278848 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.54233529 eV energy without entropy = -383.59728708 energy(sigma->0) = -383.56065255 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 356 total energy-change (2. order) :-0.1370461E-02 (-0.5158916E-04) number of electron 183.9999978 magnetization augmentation part 6.1595621 magnetization Broyden mixing: rms(total) = 0.60411E-02 rms(broyden)= 0.60237E-02 rms(prec ) = 0.75522E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4508 5.5902 2.7914 2.7782 2.4657 1.6200 1.1666 1.1666 0.9112 0.9112 0.8851 0.8851 0.8311 0.4663 0.4663 0.5854 0.5854 0.5582 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16147.51848449 -Hartree energ DENC = -22489.31273560 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.42024410 PAW double counting = 18924.30188914 -18779.85880153 entropy T*S EENTRO = 0.05208144 eigenvalues EBANDS = -2148.90657339 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.54370575 eV energy without entropy = -383.59578719 energy(sigma->0) = -383.56106623 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 372 total energy-change (2. order) :-0.5684306E-02 (-0.1418494E-03) number of electron 183.9999978 magnetization augmentation part 6.1593294 magnetization Broyden mixing: rms(total) = 0.58434E-02 rms(broyden)= 0.58193E-02 rms(prec ) = 0.68537E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4723 5.8042 3.1815 2.9799 2.4095 1.8536 1.2273 0.9172 0.9172 1.0401 1.0401 1.0169 0.7502 0.7502 0.4664 0.4664 0.5904 0.5904 0.4996 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16147.51848449 -Hartree energ DENC = -22490.24662533 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.41413858 PAW double counting = 18929.32704463 -18784.88290201 entropy T*S EENTRO = 0.04794110 eigenvalues EBANDS = -2147.96917711 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.54939005 eV energy without entropy = -383.59733116 energy(sigma->0) = -383.56537042 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 372 total energy-change (2. order) :-0.3751701E-02 (-0.8536172E-04) number of electron 183.9999978 magnetization augmentation part 6.1591179 magnetization Broyden mixing: rms(total) = 0.70020E-02 rms(broyden)= 0.69936E-02 rms(prec ) = 0.77736E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4888 5.7952 3.5771 3.1647 2.4173 2.1412 1.0023 1.0023 0.8534 0.8534 1.0791 1.0791 1.0066 1.0066 0.4664 0.4664 0.6043 0.6043 0.6148 0.5527 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16147.51848449 -Hartree energ DENC = -22490.38943376 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.40500891 PAW double counting = 18930.68985038 -18786.24498001 entropy T*S EENTRO = 0.04542287 eigenvalues EBANDS = -2147.81920023 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.55314175 eV energy without entropy = -383.59856463 energy(sigma->0) = -383.56828271 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 412 total energy-change (2. order) :-0.2079716E-02 (-0.5142509E-04) number of electron 183.9999978 magnetization augmentation part 6.1591031 magnetization Broyden mixing: rms(total) = 0.70136E-02 rms(broyden)= 0.70096E-02 rms(prec ) = 0.76528E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4790 5.8091 3.9249 3.1792 2.4308 2.0323 1.1223 1.1223 0.9387 0.9387 1.1003 1.1003 1.0077 1.0077 0.6372 0.6372 0.4664 0.4664 0.5773 0.5773 0.5044 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16147.51848449 -Hartree energ DENC = -22490.24536316 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.40035934 PAW double counting = 18932.41644964 -18787.97103965 entropy T*S EENTRO = 0.04323585 eigenvalues EBANDS = -2147.95905356 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.55522147 eV energy without entropy = -383.59845731 energy(sigma->0) = -383.56963342 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 388 total energy-change (2. order) :-0.7469704E-03 (-0.4589792E-04) number of electron 183.9999978 magnetization augmentation part 6.1591196 magnetization Broyden mixing: rms(total) = 0.81555E-02 rms(broyden)= 0.81532E-02 rms(prec ) = 0.88406E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4471 5.9676 3.1846 3.2468 2.4237 1.2148 2.0645 1.1488 1.1488 0.8920 0.8920 1.1172 1.1172 0.9743 0.9743 0.6887 0.6887 0.4664 0.4664 0.5966 0.5966 0.5202 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16147.51848449 -Hartree energ DENC = -22489.86731132 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.39651705 PAW double counting = 18931.42846024 -18786.98279866 entropy T*S EENTRO = 0.04142048 eigenvalues EBANDS = -2148.33244632 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.55596844 eV energy without entropy = -383.59738892 energy(sigma->0) = -383.56977527 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) : 0.1413907E-03 (-0.4883494E-04) number of electron 183.9999978 magnetization augmentation part 6.1593435 magnetization Broyden mixing: rms(total) = 0.81612E-02 rms(broyden)= 0.81594E-02 rms(prec ) = 0.88148E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3808 5.9646 3.2471 3.2445 2.4243 2.0597 1.1063 1.1502 1.1502 0.8911 0.8911 1.1191 1.1191 0.9709 0.9709 0.6900 0.6900 0.4664 0.4664 0.5973 0.5973 0.5199 0.0416 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16147.51848449 -Hartree energ DENC = -22490.33508415 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.39797711 PAW double counting = 18931.95554087 -18787.50979899 entropy T*S EENTRO = 0.04345239 eigenvalues EBANDS = -2147.86810437 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.55582705 eV energy without entropy = -383.59927944 energy(sigma->0) = -383.57031118 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.9181380E-05 (-0.8093154E-05) number of electron 183.9999978 magnetization augmentation part 6.1593435 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16147.51848449 -Hartree energ DENC = -22490.25959795 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.39764586 PAW double counting = 18931.78475768 -18787.33895017 entropy T*S EENTRO = 0.04307252 eigenvalues EBANDS = -2147.94295425 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.55583623 eV energy without entropy = -383.59890875 energy(sigma->0) = -383.57019374 -------------------------------------------------------------------------------------------------------- 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 -57.2133 2 -57.2491 3 -57.2054 4 -58.0164 5 -57.9148 6 -58.3296 7 -92.8872 8 -92.9106 9 -93.1368 10 -92.9467 11 -92.9208 12 -93.6569 13 -93.9122 14 -93.4143 15 -93.0141 16 -93.1508 17 -79.2055 18 -79.6935 19 -79.8703 20 -79.4850 21 -80.1909 22 -80.1740 23 -80.8738 24 -80.5863 25 -72.1019 26 -72.3017 27 -72.4727 28 -72.1723 29 -72.6777 30 -72.3303 31 -41.3088 32 -41.2293 33 -43.2900 34 -41.0642 35 -41.0299 36 -41.0846 37 -41.0699 38 -41.0751 39 -41.0907 40 -44.2097 41 -43.7846 42 -39.9040 43 -39.8188 44 -39.9655 45 -39.9548 46 -39.8795 47 -39.9360 48 -43.0152 49 -43.0370 50 -43.1463 51 -43.1652 52 -42.1136 53 -42.0426 54 -44.1909 55 -41.7067 56 -41.6554 57 -41.7535 58 -42.1406 59 -42.1134 60 -42.0941 61 -45.1659 62 -45.0006 63 -40.1622 64 -40.1378 65 -40.0971 66 -40.0678 67 -40.0860 68 -40.0874 69 -43.4071 70 -43.3671 71 -43.0737 72 -43.0924 E-fermi : -5.3178 XC(G=0): -1.1137 alpha+bet : -0.5867 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.3939 2.00000 2 -24.8796 2.00000 3 -24.7033 2.00000 4 -24.3664 2.00000 5 -24.1172 2.00000 6 -23.9659 2.00000 7 -23.7628 2.00000 8 -23.4316 2.00000 9 -20.8345 2.00000 10 -20.6371 2.00000 11 -20.5059 2.00000 12 -20.4546 2.00000 13 -19.8103 2.00000 14 -19.6668 2.00000 15 -17.6271 2.00000 16 -17.1523 2.00000 17 -16.7615 2.00000 18 -16.7410 2.00000 19 -16.2677 2.00000 20 -15.9568 2.00000 21 -14.1897 2.00000 22 -13.7789 2.00000 23 -13.5041 2.00000 24 -13.0288 2.00000 25 -12.9467 2.00000 26 -12.8860 2.00000 27 -12.7425 2.00000 28 -12.6366 2.00000 29 -12.2196 2.00000 30 -12.1434 2.00000 31 -11.8071 2.00000 32 -11.7167 2.00000 33 -11.5852 2.00000 34 -11.5020 2.00000 35 -11.4714 2.00000 36 -11.4337 2.00000 37 -10.9406 2.00000 38 -10.5842 2.00000 39 -10.4750 2.00000 40 -10.4205 2.00000 41 -10.2151 2.00000 42 -10.0950 2.00000 43 -9.8707 2.00000 44 -9.7935 2.00000 45 -9.7489 2.00000 46 -9.7299 2.00000 47 -9.6618 2.00000 48 -9.5759 2.00000 49 -9.5070 2.00000 50 -9.4961 2.00000 51 -9.3250 2.00000 52 -9.2192 2.00000 53 -9.1739 2.00000 54 -9.1101 2.00000 55 -8.9851 2.00000 56 -8.9237 2.00000 57 -8.8472 2.00000 58 -8.7833 2.00000 59 -8.6922 2.00000 60 -8.5440 2.00000 61 -8.5395 2.00000 62 -8.5156 2.00000 63 -8.4130 2.00000 64 -8.2995 2.00000 65 -8.2458 2.00000 66 -8.1979 2.00000 67 -8.0454 2.00000 68 -7.8599 2.00000 69 -7.8339 2.00000 70 -7.7229 2.00000 71 -7.5980 2.00000 72 -7.5149 2.00000 73 -7.4609 2.00000 74 -7.4205 2.00000 75 -7.3254 2.00000 76 -7.2517 2.00000 77 -7.2374 2.00000 78 -7.2032 2.00000 79 -7.0504 2.00000 80 -6.9390 2.00000 81 -6.7675 2.00000 82 -6.5883 2.00000 83 -6.4818 2.00000 84 -6.4520 2.00000 85 -6.2656 2.00000 86 -6.2229 2.00000 87 -6.1735 2.00000 88 -5.7932 2.00394 89 -5.7259 2.01400 90 -5.5189 2.05136 91 -5.5029 2.03106 92 -5.4523 1.89963 93 -1.0818 -0.00000 94 -0.5968 -0.00000 95 -0.4322 -0.00000 96 -0.3474 -0.00000 97 -0.3002 -0.00000 98 -0.1988 -0.00000 99 -0.1094 -0.00000 100 0.1070 0.00000 101 0.1173 0.00000 102 0.1544 0.00000 103 0.2025 0.00000 104 0.2412 0.00000 105 0.3088 0.00000 106 0.3298 0.00000 107 0.4053 0.00000 108 0.4295 0.00000 109 0.4851 0.00000 110 0.5208 0.00000 111 0.5365 0.00000 112 0.5611 0.00000 113 0.5718 0.00000 114 0.6073 0.00000 115 0.6539 0.00000 116 0.6783 0.00000 117 0.6971 0.00000 118 0.7362 0.00000 119 0.7893 0.00000 120 0.8141 0.00000 121 0.8454 0.00000 122 0.8478 0.00000 123 0.9035 0.00000 124 0.9275 0.00000 125 0.9542 0.00000 126 0.9811 0.00000 127 0.9887 0.00000 128 1.0274 0.00000 129 1.0427 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 10.157 13.506 0.001 -0.003 -0.002 -0.002 0.009 0.005 13.506 17.958 0.001 -0.004 -0.002 -0.003 0.012 0.006 0.001 0.001 -4.297 -0.002 0.001 8.409 0.004 -0.002 -0.003 -0.004 -0.002 -4.292 -0.002 0.004 8.400 0.003 -0.002 -0.002 0.001 -0.002 -4.291 -0.002 0.003 8.397 -0.002 -0.003 8.409 0.004 -0.002 -18.589 -0.008 0.004 0.009 0.012 0.004 8.400 0.003 -0.008 -18.572 -0.007 0.005 0.006 -0.002 0.003 8.397 0.004 -0.007 -18.567 total augmentation occupancy for first ion, spin component: 1 7.242 -3.065 0.056 -0.174 -0.113 0.008 -0.027 -0.018 -3.065 1.323 -0.041 0.140 0.085 -0.004 0.015 0.010 0.056 -0.041 1.592 -0.001 0.000 0.139 0.005 -0.003 -0.174 0.140 -0.001 1.596 -0.006 0.005 0.129 0.003 -0.113 0.085 0.000 -0.006 1.595 -0.003 0.003 0.125 0.008 -0.004 0.139 0.005 -0.003 0.012 0.001 -0.000 -0.027 0.015 0.005 0.129 0.003 0.001 0.011 0.001 -0.018 0.010 -0.003 0.003 0.125 -0.000 0.001 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 4719.74658 5577.19867 5850.56085 1738.75949 967.74354 -2188.05317 Hartree 6459.87622 7654.82727 8377.03350 1471.15778 796.30999 -2006.97770 E(xc) -723.11547 -723.93098 -725.14821 0.72713 0.39807 -0.18860 Local -13113.89357-15208.87535-16263.65873 -3183.23611 -1737.04953 4199.94157 n-local -65.52994 -63.01875 -66.68009 0.56541 0.53362 0.53772 augment 8.21534 9.75951 13.54334 -1.42051 -1.08052 -0.17250 Kinetic 2691.49746 2730.66705 2790.05964 -25.57579 -26.73149 -4.94768 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -10.4406281 -10.6098350 -11.5269670 0.9773994 0.1236785 0.1396533 in kB -1.8586375 -1.8887597 -2.0520272 0.1739964 0.0220172 0.0248610 external PRESSURE = -1.9331415 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 9000.00 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.116E+03 -.312E+02 0.113E+03 -.115E+03 0.306E+02 -.110E+03 -.153E+01 0.634E+00 -.300E+01 0.131E-01 -.154E-02 -.375E-01 -.275E+00 0.155E+03 -.757E+02 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0.629E-03 -.753E+02 -.486E+02 -.251E+02 0.782E+02 0.543E+02 0.284E+02 -.289E+01 -.577E+01 -.327E+01 0.142E-02 0.531E-02 0.369E-02 -.474E+02 0.574E+01 0.875E+02 0.481E+02 -.536E+01 -.947E+02 -.688E+00 -.377E+00 0.719E+01 -.118E-02 0.115E-03 -.830E-02 0.593E+02 -.459E+01 0.614E+02 -.641E+02 0.786E+01 -.658E+02 0.477E+01 -.325E+01 0.428E+01 0.240E-01 -.132E-01 0.196E-01 -.314E+02 0.781E+02 0.507E+02 0.351E+02 -.832E+02 -.543E+02 -.365E+01 0.507E+01 0.353E+01 -.142E-01 0.245E-01 0.178E-01 ----------------------------------------------------------------------------------------------- -.103E+03 -.630E+02 0.610E+01 0.227E-12 0.256E-12 0.853E-13 0.103E+03 0.634E+02 -.571E+01 0.279E+00 -.376E+00 -.404E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 10.96990 11.31673 6.18710 0.025201 -0.012546 0.023019 10.83963 9.07900 8.36816 -0.016839 0.006348 0.001154 13.75568 9.92293 5.90138 -0.154255 -0.084525 0.001631 18.75471 12.53728 5.25742 0.036634 0.017189 0.001624 17.79306 10.64805 7.54200 0.005992 0.001362 0.019525 19.12987 14.64781 7.56300 0.001335 0.001329 0.005970 10.27077 10.78343 7.84778 0.059838 0.007344 -0.028591 12.82337 11.52943 6.12064 0.030722 -0.013854 -0.023403 7.10883 10.83673 8.36189 0.046903 0.053161 -0.025930 5.84469 9.11100 10.48476 0.007130 -0.014563 0.033729 6.53554 7.92315 7.74830 0.016675 -0.039071 0.015401 17.46809 11.28584 5.81912 0.071317 0.011058 -0.012334 18.58622 14.30706 5.80517 -0.016903 -0.012218 0.001160 17.29201 8.78958 3.71751 0.000571 -0.055096 0.002513 16.35992 6.10284 4.71746 -0.060356 -0.078186 -0.115056 19.30555 6.72072 4.74218 -0.062204 0.005807 0.010659 10.66586 11.91822 8.98782 -0.002957 -0.005188 0.003726 8.62182 10.74669 7.74315 -0.060787 0.018563 0.008168 13.20632 12.23448 7.60530 -0.053866 0.009614 -0.006732 13.20686 12.56457 4.87306 -0.145364 0.053108 0.040780 15.96174 12.00974 5.73743 0.204894 0.060362 0.019267 17.48527 9.99794 4.81239 -0.002100 0.023924 -0.003484 16.93918 14.60312 5.63190 0.003642 0.010788 0.007495 19.42043 15.29281 4.75785 -0.007007 0.011715 -0.000666 6.51873 9.27615 8.87431 -0.000308 -0.011498 -0.009498 6.35356 8.34990 6.09326 -0.004743 -0.000783 -0.010653 4.33196 9.89115 10.78758 -0.003434 0.004876 -0.002104 17.66729 7.22733 4.36304 0.063111 0.059843 0.002444 20.53730 7.64344 3.97553 0.017371 0.021647 -0.023517 15.63962 5.23810 3.41168 0.026942 0.046312 0.099092 10.66962 10.60141 5.40269 0.008573 0.002535 0.004717 10.50096 12.28321 5.93217 0.009175 0.000765 -0.003117 11.56163 12.28662 8.84335 0.003061 -0.006791 -0.006813 10.57781 8.30753 7.62797 0.004608 0.003813 0.005674 10.36794 8.80314 9.32370 -0.001007 -0.006149 -0.001274 11.92950 9.05487 8.51749 -0.003617 -0.003412 -0.001665 14.83095 10.11832 5.85397 -0.066818 -0.055456 0.007293 13.46758 9.44173 4.95589 -0.049018 -0.065592 -0.022431 13.57061 9.21558 6.71887 -0.074891 -0.088222 0.049169 14.12948 12.52251 7.69737 0.014744 -0.059069 0.008714 14.16502 12.61031 4.70300 -0.055005 -0.168125 -0.058296 7.05756 11.72249 9.56563 0.002042 -0.005614 -0.008080 6.24347 11.40121 7.28696 -0.002436 -0.002634 0.001852 5.64360 7.64883 10.70010 0.006839 0.013126 -0.005621 6.79109 9.69442 11.47646 -0.001793 -0.000568 -0.010591 7.83451 7.19215 7.83558 -0.007741 0.004611 -0.000943 5.40811 7.02860 8.14713 0.005028 0.016216 -0.003445 7.16332 8.63945 5.55087 0.014316 0.005203 -0.011064 5.51262 8.81403 5.75884 -0.009477 0.010747 -0.005735 4.30876 10.88298 11.01334 0.003033 -0.005571 -0.002055 3.49091 9.61649 10.28477 0.008037 -0.000397 0.004937 19.75669 12.17050 5.53936 0.004331 0.004860 -0.007071 18.73256 12.55309 4.15280 -0.005118 -0.001970 -0.005108 16.02792 12.98535 5.66497 0.220965 0.295352 0.030247 18.75691 10.11674 7.58224 -0.012467 0.006632 0.006688 17.01053 9.93704 7.84707 -0.012316 0.007485 -0.003630 17.82108 11.45821 8.28630 -0.007187 0.004629 0.000802 18.97215 15.70348 7.83587 0.000153 -0.005916 -0.001919 20.19769 14.42006 7.70387 -0.001180 -0.002976 -0.000365 18.56061 14.03694 8.27970 -0.000331 -0.001386 -0.000223 16.62678 15.52086 5.58903 -0.003028 -0.008727 -0.000943 19.95583 16.00822 5.13414 -0.008531 -0.007804 -0.009033 15.86377 8.75129 3.28756 -0.012274 0.004408 -0.006974 18.16948 9.11090 2.55605 0.003610 0.008313 -0.000015 16.95825 5.08757 5.63361 0.005743 -0.004481 0.015243 15.25675 6.86145 5.36463 -0.025397 0.023448 0.021435 19.58316 6.84224 6.20470 0.005350 0.005713 0.007351 19.41797 5.29242 4.32095 0.010846 -0.001936 -0.003711 20.93303 8.46077 4.42991 0.006533 -0.002539 0.000641 20.62586 7.70415 2.96488 -0.005320 -0.001666 0.008296 14.97689 5.70576 2.79760 -0.008810 0.001276 -0.012802 16.16496 4.53056 2.90370 0.009620 -0.008955 -0.015526 ----------------------------------------------------------------------------------- total drift: 0.012094 0.035801 -0.012113 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.5558362308 eV energy without entropy= -383.5989087507 energy(sigma->0) = -383.57019374 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.494 0.013 2.177 2 0.672 1.505 0.017 2.194 3 0.673 1.511 0.017 2.202 4 0.671 1.494 0.013 2.179 5 0.672 1.506 0.017 2.194 6 0.671 1.505 0.017 2.193 7 0.667 0.957 0.332 1.956 8 0.673 0.956 0.312 1.942 9 0.673 0.965 0.275 1.913 10 0.679 0.981 0.236 1.896 11 0.679 0.981 0.237 1.897 12 0.665 0.957 0.334 1.956 13 0.672 0.959 0.317 1.947 14 0.672 0.965 0.277 1.914 15 0.678 0.982 0.237 1.897 16 0.679 0.979 0.239 1.896 17 1.245 2.949 0.011 4.204 18 1.233 2.979 0.004 4.216 19 1.244 2.945 0.010 4.198 20 1.246 2.941 0.011 4.198 21 1.246 2.951 0.010 4.207 22 1.230 2.990 0.004 4.224 23 1.241 2.955 0.010 4.205 24 1.245 2.944 0.010 4.200 25 0.976 2.189 0.006 3.171 26 0.961 2.239 0.014 3.214 27 0.965 2.233 0.014 3.211 28 0.974 2.196 0.006 3.176 29 0.960 2.244 0.014 3.218 30 0.962 2.234 0.014 3.210 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 0.164 36 0.162 0.002 0.000 0.164 37 0.163 0.002 0.000 0.165 38 0.162 0.002 0.000 0.164 39 0.163 0.002 0.000 0.165 40 0.155 0.006 0.000 0.161 41 0.153 0.006 0.000 0.159 42 0.152 0.001 0.000 0.152 43 0.152 0.001 0.000 0.153 44 0.152 0.001 0.000 0.152 45 0.151 0.001 0.000 0.152 46 0.151 0.001 0.000 0.152 47 0.152 0.001 0.000 0.152 48 0.161 0.004 0.000 0.165 49 0.161 0.004 0.000 0.165 50 0.161 0.004 0.000 0.165 51 0.161 0.004 0.000 0.165 52 0.159 0.002 0.000 0.162 53 0.158 0.002 0.000 0.160 54 0.148 0.006 0.000 0.155 55 0.161 0.002 0.000 0.164 56 0.161 0.002 0.000 0.163 57 0.162 0.002 0.000 0.164 58 0.161 0.002 0.000 0.163 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 0.153 64 0.152 0.001 0.000 0.153 65 0.152 0.001 0.000 0.152 66 0.152 0.001 0.000 0.152 67 0.152 0.001 0.000 0.152 68 0.152 0.001 0.000 0.153 69 0.161 0.004 0.000 0.165 70 0.161 0.004 0.000 0.165 71 0.161 0.004 0.000 0.165 72 0.161 0.004 0.000 0.165 -------------------------------------------------- tot 33.09 55.79 3.03 91.92 total amount of memory used by VASP MPI-rank0 1508461. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7983. kBytes fftplans : 324100. kBytes grid : 807441. kBytes one-center: 221. kBytes wavefun : 338716. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 300.123 User time (sec): 295.416 System time (sec): 4.708 Elapsed time (sec): 300.212 Maximum memory used (kb): 2874600. Average memory used (kb): N/A Minor page faults: 222133 Major page faults: 0 Voluntary context switches: 3804