vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.29 00:45:20 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 0.221 0.526 0.335- 31 1.10 32 1.10 8 1.86 7 1.89 2 0.273 0.396 0.287- 34 1.10 35 1.10 36 1.10 7 1.87 3 0.143 0.455 0.237- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.640 0.640 0.477- 53 1.10 52 1.10 13 1.86 12 1.86 5 0.546 0.584 0.483- 56 1.09 57 1.09 55 1.10 12 1.85 6 0.589 0.777 0.477- 60 1.10 58 1.10 59 1.10 13 1.87 7 0.275 0.489 0.294- 18 1.65 17 1.65 2 1.87 1 1.89 8 0.174 0.534 0.254- 20 1.67 19 1.68 1 1.86 3 1.87 9 0.366 0.538 0.370- 42 1.49 43 1.49 18 1.65 25 1.75 10 0.454 0.472 0.368- 45 1.48 44 1.50 25 1.73 27 1.74 11 0.381 0.421 0.494- 47 1.49 46 1.49 26 1.72 25 1.75 12 0.601 0.577 0.430- 22 1.64 21 1.66 5 1.85 4 1.86 13 0.637 0.727 0.432- 24 1.67 23 1.68 4 1.86 6 1.87 14 0.630 0.423 0.426- 64 1.49 63 1.50 22 1.64 28 1.73 15 0.565 0.322 0.355- 66 1.49 65 1.49 30 1.73 28 1.75 16 0.560 0.368 0.550- 67 1.49 68 1.49 29 1.72 28 1.76 17 0.287 0.522 0.196- 33 0.98 7 1.65 18 0.315 0.509 0.365- 9 1.65 7 1.65 19 0.199 0.560 0.160- 40 0.97 8 1.68 20 0.139 0.595 0.281- 41 0.97 8 1.67 21 0.597 0.585 0.320- 54 0.98 12 1.66 22 0.620 0.501 0.454- 14 1.64 12 1.64 23 0.633 0.716 0.322- 61 0.97 13 1.68 24 0.685 0.768 0.448- 62 0.97 13 1.67 25 0.401 0.475 0.412- 10 1.73 9 1.75 11 1.75 26 0.351 0.459 0.580- 48 1.02 49 1.02 11 1.72 27 0.473 0.554 0.370- 50 1.01 51 1.01 10 1.74 28 0.585 0.371 0.444- 14 1.73 15 1.75 16 1.76 29 0.595 0.387 0.637- 69 1.02 70 1.02 16 1.72 30 0.600 0.259 0.318- 71 1.02 72 1.02 15 1.73 31 0.209 0.497 0.394- 1 1.10 32 0.229 0.577 0.360- 1 1.10 33 0.262 0.542 0.165- 17 0.98 34 0.268 0.373 0.352- 2 1.10 35 0.305 0.377 0.260- 2 1.10 36 0.246 0.379 0.242- 2 1.10 37 0.116 0.461 0.187- 3 1.10 38 0.127 0.437 0.299- 3 1.10 39 0.165 0.415 0.213- 3 1.10 40 0.180 0.583 0.117- 19 0.97 41 0.110 0.583 0.307- 20 0.97 42 0.383 0.558 0.280- 9 1.49 43 0.365 0.597 0.431- 9 1.49 44 0.479 0.422 0.423- 10 1.50 45 0.458 0.456 0.273- 10 1.48 46 0.349 0.372 0.454- 11 1.49 47 0.420 0.387 0.533- 11 1.49 48 0.320 0.475 0.568- 26 1.02 49 0.367 0.489 0.623- 26 1.02 50 0.499 0.568 0.331- 27 1.01 51 0.478 0.576 0.430- 27 1.01 52 0.635 0.641 0.550- 4 1.10 53 0.674 0.621 0.465- 4 1.10 54 0.610 0.627 0.298- 21 0.98 55 0.544 0.573 0.555- 5 1.10 56 0.527 0.544 0.452- 5 1.09 57 0.529 0.631 0.469- 5 1.09 58 0.589 0.828 0.448- 6 1.10 59 0.591 0.783 0.550- 6 1.10 60 0.557 0.753 0.462- 6 1.10 61 0.641 0.753 0.284- 23 0.97 62 0.685 0.803 0.493- 24 0.97 63 0.642 0.419 0.329- 14 1.50 64 0.669 0.403 0.481- 14 1.49 65 0.524 0.290 0.388- 15 1.49 66 0.557 0.365 0.276- 15 1.49 67 0.523 0.417 0.557- 16 1.49 68 0.543 0.299 0.562- 16 1.49 69 0.602 0.435 0.652- 29 1.02 70 0.622 0.358 0.651- 29 1.02 71 0.625 0.271 0.274- 30 1.02 72 0.610 0.222 0.359- 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) 0.220879340 0.525815450 0.335412990 0.272847120 0.395638970 0.286559700 0.142638640 0.454591420 0.236669860 0.639739660 0.640236880 0.477199530 0.545782240 0.584099160 0.482832590 0.589392400 0.777098280 0.477125170 0.274824740 0.488832150 0.293609770 0.174197760 0.534297290 0.254401350 0.366276230 0.538044590 0.369543840 0.454076470 0.472083860 0.368484950 0.380527030 0.420956420 0.494400620 0.601145880 0.576621380 0.430009380 0.637008930 0.726646390 0.432394250 0.630125880 0.423467590 0.425833740 0.565346830 0.321993900 0.355416970 0.560102380 0.368038210 0.550280620 0.287399160 0.521928790 0.195804230 0.314761900 0.509182420 0.364524300 0.198695800 0.560208000 0.160150750 0.138835800 0.595381130 0.281326620 0.597130090 0.584588180 0.320388130 0.619586960 0.501269810 0.453513560 0.632678080 0.715846090 0.321916710 0.684589170 0.768055500 0.448064820 0.400550050 0.474898280 0.411669640 0.351458120 0.458722820 0.579624790 0.472975960 0.554497730 0.369660660 0.584790060 0.371362670 0.443828720 0.595373710 0.386768670 0.637067980 0.600259870 0.259310840 0.317874520 0.209265140 0.497196720 0.393889540 0.228720610 0.576653700 0.359583720 0.261873890 0.542033230 0.165035450 0.267686410 0.372666990 0.352398660 0.304560060 0.376610070 0.259799780 0.246067630 0.378546530 0.241865320 0.116124070 0.460782470 0.186609330 0.127100820 0.436841920 0.298859700 0.165042470 0.414789300 0.213049390 0.180175260 0.583237050 0.116905730 0.110448210 0.583066030 0.307416550 0.382617730 0.558001310 0.279816890 0.365154690 0.596827610 0.430674230 0.479459810 0.421917900 0.422551720 0.457588030 0.455600550 0.272722500 0.349192880 0.371803510 0.453794060 0.420105610 0.386708830 0.533230260 0.319906610 0.475197380 0.568496620 0.367492500 0.489096510 0.623454470 0.498970550 0.567702380 0.330865350 0.478062790 0.575992670 0.429744020 0.635169310 0.641495100 0.550151630 0.673609360 0.621355540 0.464817920 0.609751750 0.626666490 0.298039540 0.543790600 0.572791870 0.554544570 0.526961130 0.543901110 0.451997920 0.529233130 0.631456900 0.468502470 0.588622000 0.827546020 0.447734200 0.591433310 0.782632520 0.550065890 0.557312360 0.752977570 0.461951050 0.640677310 0.753271890 0.283988150 0.684930250 0.803075450 0.492694330 0.641676160 0.418535760 0.329011490 0.669333460 0.403254310 0.480567980 0.523510430 0.290198110 0.388263400 0.557083360 0.365001680 0.275945500 0.523033950 0.417461380 0.557092340 0.542919480 0.298598570 0.562158110 0.601921350 0.435393570 0.652341190 0.622424530 0.357689730 0.650517400 0.624876610 0.270547150 0.273825830 0.609795990 0.221696710 0.359243180 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) 0.22087934 0.52581545 0.33541299 0.27284712 0.39563897 0.28655970 0.14263864 0.45459142 0.23666986 0.63973966 0.64023688 0.47719953 0.54578224 0.58409916 0.48283259 0.58939240 0.77709828 0.47712517 0.27482474 0.48883215 0.29360977 0.17419776 0.53429729 0.25440135 0.36627623 0.53804459 0.36954384 0.45407647 0.47208386 0.36848495 0.38052703 0.42095642 0.49440062 0.60114588 0.57662138 0.43000938 0.63700893 0.72664639 0.43239425 0.63012588 0.42346759 0.42583374 0.56534683 0.32199390 0.35541697 0.56010238 0.36803821 0.55028062 0.28739916 0.52192879 0.19580423 0.31476190 0.50918242 0.36452430 0.19869580 0.56020800 0.16015075 0.13883580 0.59538113 0.28132662 0.59713009 0.58458818 0.32038813 0.61958696 0.50126981 0.45351356 0.63267808 0.71584609 0.32191671 0.68458917 0.76805550 0.44806482 0.40055005 0.47489828 0.41166964 0.35145812 0.45872282 0.57962479 0.47297596 0.55449773 0.36966066 0.58479006 0.37136267 0.44382872 0.59537371 0.38676867 0.63706798 0.60025987 0.25931084 0.31787452 0.20926514 0.49719672 0.39388954 0.22872061 0.57665370 0.35958372 0.26187389 0.54203323 0.16503545 0.26768641 0.37266699 0.35239866 0.30456006 0.37661007 0.25979978 0.24606763 0.37854653 0.24186532 0.11612407 0.46078247 0.18660933 0.12710082 0.43684192 0.29885970 0.16504247 0.41478930 0.21304939 0.18017526 0.58323705 0.11690573 0.11044821 0.58306603 0.30741655 0.38261773 0.55800131 0.27981689 0.36515469 0.59682761 0.43067423 0.47945981 0.42191790 0.42255172 0.45758803 0.45560055 0.27272250 0.34919288 0.37180351 0.45379406 0.42010561 0.38670883 0.53323026 0.31990661 0.47519738 0.56849662 0.36749250 0.48909651 0.62345447 0.49897055 0.56770238 0.33086535 0.47806279 0.57599267 0.42974402 0.63516931 0.64149510 0.55015163 0.67360936 0.62135554 0.46481792 0.60975175 0.62666649 0.29803954 0.54379060 0.57279187 0.55454457 0.52696113 0.54390111 0.45199792 0.52923313 0.63145690 0.46850247 0.58862200 0.82754602 0.44773420 0.59143331 0.78263252 0.55006589 0.55731236 0.75297757 0.46195105 0.64067731 0.75327189 0.28398815 0.68493025 0.80307545 0.49269433 0.64167616 0.41853576 0.32901149 0.66933346 0.40325431 0.48056798 0.52351043 0.29019811 0.38826340 0.55708336 0.36500168 0.27594550 0.52303395 0.41746138 0.55709234 0.54291948 0.29859857 0.56215811 0.60192135 0.43539357 0.65234119 0.62242453 0.35768973 0.65051740 0.62487661 0.27054715 0.27382583 0.60979599 0.22169671 0.35924318 position of ions in cartesian coordinates (Angst): 6.62638020 10.51630900 5.03119485 8.18541360 7.91277940 4.29839550 4.27915920 9.09182840 3.55004790 19.19218980 12.80473760 7.15799295 16.37346720 11.68198320 7.24248885 17.68177200 15.54196560 7.15687755 8.24474220 9.77664300 4.40414655 5.22593280 10.68594580 3.81602025 10.98828690 10.76089180 5.54315760 13.62229410 9.44167720 5.52727425 11.41581090 8.41912840 7.41600930 18.03437640 11.53242760 6.45014070 19.11026790 14.53292780 6.48591375 18.90377640 8.46935180 6.38750610 16.96040490 6.43987800 5.33125455 16.80307140 7.36076420 8.25420930 8.62197480 10.43857580 2.93706345 9.44285700 10.18364840 5.46786450 5.96087400 11.20416000 2.40226125 4.16507400 11.90762260 4.21989930 17.91390270 11.69176360 4.80582195 18.58760880 10.02539620 6.80270340 18.98034240 14.31692180 4.82875065 20.53767510 15.36111000 6.72097230 12.01650150 9.49796560 6.17504460 10.54374360 9.17445640 8.69437185 14.18927880 11.08995460 5.54490990 17.54370180 7.42725340 6.65743080 17.86121130 7.73537340 9.55601970 18.00779610 5.18621680 4.76811780 6.27795420 9.94393440 5.90834310 6.86161830 11.53307400 5.39375580 7.85621670 10.84066460 2.47553175 8.03059230 7.45333980 5.28597990 9.13680180 7.53220140 3.89699670 7.38202890 7.57093060 3.62797980 3.48372210 9.21564940 2.79913995 3.81302460 8.73683840 4.48289550 4.95127410 8.29578600 3.19574085 5.40525780 11.66474100 1.75358595 3.31344630 11.66132060 4.61124825 11.47853190 11.16002620 4.19725335 10.95464070 11.93655220 6.46011345 14.38379430 8.43835800 6.33827580 13.72764090 9.11201100 4.09083750 10.47578640 7.43607020 6.80691090 12.60316830 7.73417660 7.99845390 9.59719830 9.50394760 8.52744930 11.02477500 9.78193020 9.35181705 14.96911650 11.35404760 4.96298025 14.34188370 11.51985340 6.44616030 19.05507930 12.82990200 8.25227445 20.20828080 12.42711080 6.97226880 18.29255250 12.53332980 4.47059310 16.31371800 11.45583740 8.31816855 15.80883390 10.87802220 6.77996880 15.87699390 12.62913800 7.02753705 17.65866000 16.55092040 6.71601300 17.74299930 15.65265040 8.25098835 16.71937080 15.05955140 6.92926575 19.22031930 15.06543780 4.25982225 20.54790750 16.06150900 7.39041495 19.25028480 8.37071520 4.93517235 20.08000380 8.06508620 7.20851970 15.70531290 5.80396220 5.82395100 16.71250080 7.30003360 4.13918250 15.69101850 8.34922760 8.35638510 16.28758440 5.97197140 8.43237165 18.05764050 8.70787140 9.78511785 18.67273590 7.15379460 9.75776100 18.74629830 5.41094300 4.10738745 18.29387970 4.43393420 5.38864770 -------------------------------------------------------------------------------------------------------- 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 563009. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7977. kBytes fftplans : 111241. kBytes grid : 300664. kBytes one-center: 221. kBytes wavefun : 112906. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 97 NGY = 65 NGZ = 49 (NGX =300 NGY =196 NGZ =160) gives a total of 308945 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 184.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2387 Maximum index for augmentation-charges 1429 (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) : 0.1453775E+04 (-0.4426362E+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 = 15348.44583081 -Hartree energ DENC = -20860.14501943 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.74863490 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.04585404 eigenvalues EBANDS = -1105.07891185 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1453.77463258 eV energy without entropy = 1453.82048662 energy(sigma->0) = 1453.78991726 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 426 total energy-change (2. order) :-0.1222971E+04 (-0.1147717E+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 = 15348.44583081 -Hartree energ DENC = -20860.14501943 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.74863490 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.06270417 eigenvalues EBANDS = -2328.15858219 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 230.80352046 eV energy without entropy = 230.74081629 energy(sigma->0) = 230.78261907 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5910965E+03 (-0.5876677E+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 = 15348.44583081 -Hartree energ DENC = -20860.14501943 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.74863490 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03348819 eigenvalues EBANDS = -2919.22585668 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -360.29297001 eV energy without entropy = -360.32645820 energy(sigma->0) = -360.30413274 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.7245386E+02 (-0.7216148E+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 = 15348.44583081 -Hartree energ DENC = -20860.14501943 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.74863490 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03736183 eigenvalues EBANDS = -2991.68358964 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -432.74682933 eV energy without entropy = -432.78419117 energy(sigma->0) = -432.75928328 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1640313E+01 (-0.1637491E+01) number of electron 183.9999991 magnetization augmentation part 8.2863343 magnetization Broyden mixing: rms(total) = 0.42714E+01 rms(broyden)= 0.42689E+01 rms(prec ) = 0.44309E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15348.44583081 -Hartree energ DENC = -20860.14501943 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.74863490 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03778424 eigenvalues EBANDS = -2993.32432550 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.38714279 eV energy without entropy = -434.42492703 energy(sigma->0) = -434.39973753 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4589366E+02 (-0.1472876E+02) number of electron 183.9999993 magnetization augmentation part 6.3952504 magnetization Broyden mixing: rms(total) = 0.20870E+01 rms(broyden)= 0.20863E+01 rms(prec ) = 0.21253E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1543 1.1543 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15348.44583081 -Hartree energ DENC = -21288.46411596 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.96395483 PAW double counting = 10150.29311981 -10004.81151053 entropy T*S EENTRO = 0.04612675 eigenvalues EBANDS = -2539.20859824 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.49348692 eV energy without entropy = -388.53961368 energy(sigma->0) = -388.50886251 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3472818E+01 (-0.1330055E+01) number of electron 183.9999993 magnetization augmentation part 6.1046958 magnetization Broyden mixing: rms(total) = 0.10426E+01 rms(broyden)= 0.10423E+01 rms(prec ) = 0.10679E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2891 1.2891 1.2891 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15348.44583081 -Hartree energ DENC = -21432.45988361 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 458.15536943 PAW double counting = 15102.37702995 -14957.63432547 entropy T*S EENTRO = 0.03466934 eigenvalues EBANDS = -2399.18106484 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.02066880 eV energy without entropy = -385.05533814 energy(sigma->0) = -385.03222524 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.1428088E+01 (-0.2667637E+00) number of electron 183.9999992 magnetization augmentation part 6.2003634 magnetization Broyden mixing: rms(total) = 0.43395E+00 rms(broyden)= 0.43388E+00 rms(prec ) = 0.45272E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4693 2.2595 1.0742 1.0742 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15348.44583081 -Hartree energ DENC = -21506.99954046 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 462.11493899 PAW double counting = 17353.28831244 -17208.76446007 entropy T*S EENTRO = 0.02733196 eigenvalues EBANDS = -2326.94670046 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.59258118 eV energy without entropy = -383.61991314 energy(sigma->0) = -383.60169183 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.5517986E+00 (-0.1017167E+00) number of electron 183.9999993 magnetization augmentation part 6.1719434 magnetization Broyden mixing: rms(total) = 0.12254E+00 rms(broyden)= 0.12242E+00 rms(prec ) = 0.14174E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3377 2.2823 1.1461 0.9611 0.9611 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15348.44583081 -Hartree energ DENC = -21589.58380014 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.21954569 PAW double counting = 19034.95109174 -18890.73678542 entropy T*S EENTRO = 0.02238953 eigenvalues EBANDS = -2247.60076035 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.04078254 eV energy without entropy = -383.06317207 energy(sigma->0) = -383.04824572 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.8027780E-01 (-0.1985871E-01) number of electron 183.9999992 magnetization augmentation part 6.1646686 magnetization Broyden mixing: rms(total) = 0.81634E-01 rms(broyden)= 0.81497E-01 rms(prec ) = 0.98514E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2601 2.2482 1.3663 1.0280 1.0280 0.6302 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15348.44583081 -Hartree energ DENC = -21609.05237823 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.71650099 PAW double counting = 19106.72372239 -18962.47883591 entropy T*S EENTRO = 0.04490269 eigenvalues EBANDS = -2228.60195308 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.96050474 eV energy without entropy = -383.00540743 energy(sigma->0) = -382.97547230 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.2637737E-01 (-0.5891149E-02) number of electron 183.9999993 magnetization augmentation part 6.1585039 magnetization Broyden mixing: rms(total) = 0.69509E-01 rms(broyden)= 0.69366E-01 rms(prec ) = 0.84796E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2195 2.2785 1.1401 1.1401 1.2780 0.9854 0.4946 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15348.44583081 -Hartree energ DENC = -21623.24670046 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.99494018 PAW double counting = 19112.93568848 -18968.64634666 entropy T*S EENTRO = 0.04400924 eigenvalues EBANDS = -2214.70325457 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.93412737 eV energy without entropy = -382.97813661 energy(sigma->0) = -382.94879712 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 372 total energy-change (2. order) : 0.1189043E-01 (-0.5191561E-02) number of electron 183.9999992 magnetization augmentation part 6.1593798 magnetization Broyden mixing: rms(total) = 0.56197E-01 rms(broyden)= 0.56039E-01 rms(prec ) = 0.69991E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2845 2.2784 2.2784 1.1318 1.1318 0.8866 0.8866 0.3982 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15348.44583081 -Hartree energ DENC = -21634.06939809 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18291467 PAW double counting = 19120.63245662 -18976.31547676 entropy T*S EENTRO = 0.04627256 eigenvalues EBANDS = -2204.08654234 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.92223694 eV energy without entropy = -382.96850950 energy(sigma->0) = -382.93766113 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.2317834E-01 (-0.1866021E-02) number of electron 183.9999992 magnetization augmentation part 6.1583752 magnetization Broyden mixing: rms(total) = 0.36183E-01 rms(broyden)= 0.36169E-01 rms(prec ) = 0.46369E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2920 2.5768 2.5768 1.0813 1.0813 0.9183 0.8315 0.8315 0.4384 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15348.44583081 -Hartree energ DENC = -21655.90006582 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.52202611 PAW double counting = 19097.34112631 -18952.96332896 entropy T*S EENTRO = 0.05029546 eigenvalues EBANDS = -2182.63664812 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.89905861 eV energy without entropy = -382.94935407 energy(sigma->0) = -382.91582376 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.2629661E-02 (-0.1825845E-02) number of electron 183.9999992 magnetization augmentation part 6.1541820 magnetization Broyden mixing: rms(total) = 0.25919E-01 rms(broyden)= 0.25742E-01 rms(prec ) = 0.33748E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3152 2.9754 2.5917 1.1680 1.1680 0.9487 0.9487 0.7920 0.7920 0.4525 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15348.44583081 -Hartree energ DENC = -21669.30017007 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.72127891 PAW double counting = 19082.01001201 -18937.61265435 entropy T*S EENTRO = 0.05032462 eigenvalues EBANDS = -2169.45275647 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.89642895 eV energy without entropy = -382.94675357 energy(sigma->0) = -382.91320382 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.6398120E-02 (-0.7221532E-03) number of electron 183.9999992 magnetization augmentation part 6.1536278 magnetization Broyden mixing: rms(total) = 0.19045E-01 rms(broyden)= 0.18978E-01 rms(prec ) = 0.24011E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3237 3.2536 2.5428 1.3166 1.3166 1.0309 1.0309 0.8510 0.7209 0.7209 0.4531 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15348.44583081 -Hartree energ DENC = -21680.69387627 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.83243090 PAW double counting = 19061.27852385 -18916.86654175 entropy T*S EENTRO = 0.05147221 eigenvalues EBANDS = -2158.19237242 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.90282707 eV energy without entropy = -382.95429928 energy(sigma->0) = -382.91998447 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.6796371E-02 (-0.3162641E-03) number of electron 183.9999992 magnetization augmentation part 6.1527810 magnetization Broyden mixing: rms(total) = 0.18456E-01 rms(broyden)= 0.18400E-01 rms(prec ) = 0.22273E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3202 3.3658 2.5478 1.4496 1.4496 1.0664 1.0664 0.9219 0.9219 0.6370 0.6370 0.4587 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15348.44583081 -Hartree energ DENC = -21686.69052981 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.88362743 PAW double counting = 19053.52512909 -18909.11077813 entropy T*S EENTRO = 0.05039375 eigenvalues EBANDS = -2152.25500218 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.90962344 eV energy without entropy = -382.96001719 energy(sigma->0) = -382.92642136 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.8160580E-02 (-0.4829477E-03) number of electron 183.9999992 magnetization augmentation part 6.1523101 magnetization Broyden mixing: rms(total) = 0.16772E-01 rms(broyden)= 0.16719E-01 rms(prec ) = 0.19995E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3248 3.9397 2.5059 1.5237 1.5237 1.1163 1.1163 0.9168 0.9168 0.8792 0.5135 0.5135 0.4326 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15348.44583081 -Hartree energ DENC = -21691.46266160 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.91122677 PAW double counting = 19052.34604459 -18907.93169589 entropy T*S EENTRO = 0.05087413 eigenvalues EBANDS = -2147.51910842 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.91778402 eV energy without entropy = -382.96865814 energy(sigma->0) = -382.93474206 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.4676726E-02 (-0.3761725E-03) number of electron 183.9999992 magnetization augmentation part 6.1527435 magnetization Broyden mixing: rms(total) = 0.88743E-02 rms(broyden)= 0.88021E-02 rms(prec ) = 0.11062E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3581 4.4942 2.4880 2.1220 1.2753 1.0989 1.0989 0.9444 0.9444 0.8750 0.8750 0.5943 0.4795 0.3657 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15348.44583081 -Hartree energ DENC = -21695.67757250 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.93865836 PAW double counting = 19048.45820308 -18904.04016634 entropy T*S EENTRO = 0.05110270 eigenvalues EBANDS = -2143.34022245 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.92246074 eV energy without entropy = -382.97356345 energy(sigma->0) = -382.93949498 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.6589696E-02 (-0.1540109E-03) number of electron 183.9999992 magnetization augmentation part 6.1526703 magnetization Broyden mixing: rms(total) = 0.82722E-02 rms(broyden)= 0.82487E-02 rms(prec ) = 0.99849E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3399 4.6599 2.5300 2.0356 1.4484 1.1955 1.1955 0.8267 0.8267 0.9134 0.9134 0.7027 0.7027 0.4682 0.3405 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15348.44583081 -Hartree energ DENC = -21698.73785757 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.94734294 PAW double counting = 19047.82756957 -18903.40865362 entropy T*S EENTRO = 0.05062255 eigenvalues EBANDS = -2140.29561071 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.92905044 eV energy without entropy = -382.97967299 energy(sigma->0) = -382.94592462 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.4932072E-02 (-0.9992619E-04) number of electron 183.9999992 magnetization augmentation part 6.1529810 magnetization Broyden mixing: rms(total) = 0.71945E-02 rms(broyden)= 0.71726E-02 rms(prec ) = 0.83754E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4468 5.9993 2.6279 2.5217 1.3487 1.3487 1.2198 1.0450 1.0450 0.8874 0.8874 0.7092 0.6282 0.6282 0.4679 0.3372 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15348.44583081 -Hartree energ DENC = -21700.05100818 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.94622181 PAW double counting = 19049.82361417 -18905.40441835 entropy T*S EENTRO = 0.05134620 eigenvalues EBANDS = -2138.98727457 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.93398251 eV energy without entropy = -382.98532871 energy(sigma->0) = -382.95109791 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.6060558E-02 (-0.4409259E-04) number of electron 183.9999992 magnetization augmentation part 6.1524531 magnetization Broyden mixing: rms(total) = 0.38623E-02 rms(broyden)= 0.38286E-02 rms(prec ) = 0.45182E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4673 6.3596 3.0056 2.4031 1.4262 1.4262 1.3517 0.9851 0.9851 0.9929 0.9929 0.7625 0.7625 0.6108 0.6108 0.4672 0.3349 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15348.44583081 -Hartree energ DENC = -21702.46564170 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.95147243 PAW double counting = 19051.88078730 -18907.46126334 entropy T*S EENTRO = 0.05071392 eigenvalues EBANDS = -2136.58364809 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.94004307 eV energy without entropy = -382.99075699 energy(sigma->0) = -382.95694771 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.3472795E-02 (-0.2191667E-04) number of electron 183.9999992 magnetization augmentation part 6.1525191 magnetization Broyden mixing: rms(total) = 0.17693E-02 rms(broyden)= 0.17613E-02 rms(prec ) = 0.22641E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5057 6.9707 3.2542 2.3692 1.9771 1.2351 1.2351 1.1943 1.1943 0.8658 0.8658 0.9191 0.7564 0.7564 0.6008 0.6008 0.4673 0.3350 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15348.44583081 -Hartree energ DENC = -21702.94999256 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.94513548 PAW double counting = 19053.27740382 -18908.85764956 entropy T*S EENTRO = 0.05096146 eigenvalues EBANDS = -2136.09691093 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.94351587 eV energy without entropy = -382.99447733 energy(sigma->0) = -382.96050302 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.2319818E-02 (-0.1204371E-04) number of electron 183.9999992 magnetization augmentation part 6.1525727 magnetization Broyden mixing: rms(total) = 0.19425E-02 rms(broyden)= 0.19402E-02 rms(prec ) = 0.22931E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5390 7.3944 3.4922 2.1060 2.1060 1.5571 1.5571 1.1323 1.1323 1.0028 1.0028 0.8053 0.8053 0.7838 0.7838 0.6193 0.6193 0.4678 0.3352 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15348.44583081 -Hartree energ DENC = -21703.35672863 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.94177801 PAW double counting = 19054.49181250 -18910.07175433 entropy T*S EENTRO = 0.05100042 eigenvalues EBANDS = -2135.68948007 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.94583568 eV energy without entropy = -382.99683610 energy(sigma->0) = -382.96283582 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 273 total energy-change (2. order) :-0.1693813E-02 (-0.6183935E-05) number of electron 183.9999992 magnetization augmentation part 6.1525471 magnetization Broyden mixing: rms(total) = 0.16047E-02 rms(broyden)= 0.16043E-02 rms(prec ) = 0.18488E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6246 7.9020 4.3097 2.5299 2.5299 1.6359 1.1282 1.1282 1.2044 1.1368 1.1368 0.8924 0.8924 0.9018 0.7476 0.7476 0.6200 0.6200 0.4677 0.3352 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15348.44583081 -Hartree energ DENC = -21703.50135085 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.93803882 PAW double counting = 19054.56833141 -18910.14826211 entropy T*S EENTRO = 0.05095997 eigenvalues EBANDS = -2135.54278314 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.94752950 eV energy without entropy = -382.99848947 energy(sigma->0) = -382.96451615 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.1117477E-02 (-0.6805282E-05) number of electron 183.9999992 magnetization augmentation part 6.1524134 magnetization Broyden mixing: rms(total) = 0.61615E-03 rms(broyden)= 0.60830E-03 rms(prec ) = 0.70997E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6216 8.0104 4.5641 2.5433 2.5433 1.5244 1.5244 1.2616 1.2616 1.0227 1.0227 0.9487 0.9487 0.8715 0.8715 0.7352 0.7352 0.6198 0.6198 0.4676 0.3352 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15348.44583081 -Hartree energ DENC = -21703.59075902 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.93618810 PAW double counting = 19055.25166769 -18910.83176681 entropy T*S EENTRO = 0.05086659 eigenvalues EBANDS = -2135.45237992 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.94864697 eV energy without entropy = -382.99951357 energy(sigma->0) = -382.96560251 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.2548343E-03 (-0.5684009E-06) number of electron 183.9999992 magnetization augmentation part 6.1523868 magnetization Broyden mixing: rms(total) = 0.35841E-03 rms(broyden)= 0.35779E-03 rms(prec ) = 0.44618E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6671 8.2185 5.0488 2.6068 2.6068 1.8893 1.8893 1.0853 1.0853 1.1401 1.1401 1.1187 0.9516 0.9516 0.8783 0.8783 0.7386 0.7386 0.6195 0.6195 0.4677 0.3352 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15348.44583081 -Hartree energ DENC = -21703.61514632 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.93586261 PAW double counting = 19055.14581605 -18910.72601809 entropy T*S EENTRO = 0.05088625 eigenvalues EBANDS = -2135.42783871 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.94890181 eV energy without entropy = -382.99978806 energy(sigma->0) = -382.96586389 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.2512248E-03 (-0.9268196E-06) number of electron 183.9999992 magnetization augmentation part 6.1524089 magnetization Broyden mixing: rms(total) = 0.47434E-03 rms(broyden)= 0.47344E-03 rms(prec ) = 0.53197E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6787 8.3468 5.3999 2.8058 2.4866 1.9816 1.9816 1.0872 1.0872 1.2075 1.2075 1.2688 0.9758 0.9758 0.8480 0.8480 0.8656 0.7562 0.7562 0.6217 0.6217 0.4677 0.3352 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15348.44583081 -Hartree energ DENC = -21703.64351119 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.93568772 PAW double counting = 19054.96610359 -18910.54630254 entropy T*S EENTRO = 0.05087089 eigenvalues EBANDS = -2135.39953791 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.94915303 eV energy without entropy = -383.00002392 energy(sigma->0) = -382.96611000 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1000968E-03 (-0.2863678E-06) number of electron 183.9999992 magnetization augmentation part 6.1524168 magnetization Broyden mixing: rms(total) = 0.26957E-03 rms(broyden)= 0.26932E-03 rms(prec ) = 0.30562E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7178 8.4847 5.7458 3.2447 2.7033 2.2365 1.9613 1.0868 1.0868 1.2464 1.2464 1.1664 1.1664 1.0103 1.0103 0.8578 0.8578 0.8694 0.7424 0.7424 0.6207 0.6207 0.4677 0.3352 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15348.44583081 -Hartree energ DENC = -21703.65409048 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.93577349 PAW double counting = 19054.92582718 -18910.50602857 entropy T*S EENTRO = 0.05087418 eigenvalues EBANDS = -2135.38914534 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.94925313 eV energy without entropy = -383.00012731 energy(sigma->0) = -382.96621119 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 192 total energy-change (2. order) :-0.8742183E-04 (-0.3136611E-06) number of electron 183.9999992 magnetization augmentation part 6.1524169 magnetization Broyden mixing: rms(total) = 0.15777E-03 rms(broyden)= 0.15723E-03 rms(prec ) = 0.17288E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7302 8.6413 6.0188 3.6467 2.5793 2.4290 1.7675 1.7675 1.1665 1.1665 1.2738 1.0864 1.0864 0.9945 0.9945 0.8622 0.8622 0.8168 0.8168 0.7513 0.7513 0.4677 0.6211 0.6211 0.3352 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15348.44583081 -Hartree energ DENC = -21703.66924223 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.93584600 PAW double counting = 19054.69922949 -18910.27941791 entropy T*S EENTRO = 0.05088314 eigenvalues EBANDS = -2135.37417545 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.94934055 eV energy without entropy = -383.00022369 energy(sigma->0) = -382.96630160 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1739759E-04 (-0.1229234E-06) number of electron 183.9999992 magnetization augmentation part 6.1524104 magnetization Broyden mixing: rms(total) = 0.12280E-03 rms(broyden)= 0.12250E-03 rms(prec ) = 0.13886E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6946 8.6084 6.0927 3.6764 2.5740 2.4121 1.8094 1.8094 1.1629 1.1629 1.1685 1.0362 1.0362 0.8636 0.8636 0.9430 0.9430 0.9208 0.9208 0.8254 0.7459 0.7459 0.4677 0.6205 0.6205 0.3352 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15348.44583081 -Hartree energ DENC = -21703.67169280 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.93580264 PAW double counting = 19054.69030117 -18910.27048330 entropy T*S EENTRO = 0.05088331 eigenvalues EBANDS = -2135.37170537 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.94935795 eV energy without entropy = -383.00024126 energy(sigma->0) = -382.96631905 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1031136E-04 (-0.4978507E-07) number of electron 183.9999992 magnetization augmentation part 6.1524092 magnetization Broyden mixing: rms(total) = 0.10777E-03 rms(broyden)= 0.10775E-03 rms(prec ) = 0.12135E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7566 8.7518 6.4655 4.1771 2.4818 2.4818 1.9245 1.9245 1.3938 1.3938 1.2794 1.2794 1.0761 1.0761 1.0694 0.8981 0.8981 0.8922 0.8922 0.8848 0.8848 0.7503 0.7503 0.4677 0.6209 0.6209 0.3352 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15348.44583081 -Hartree energ DENC = -21703.67371463 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.93580289 PAW double counting = 19054.71403456 -18910.29420283 entropy T*S EENTRO = 0.05088332 eigenvalues EBANDS = -2135.36970798 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.94936826 eV energy without entropy = -383.00025158 energy(sigma->0) = -382.96632937 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 192 total energy-change (2. order) :-0.1553380E-04 (-0.5534084E-07) number of electron 183.9999992 magnetization augmentation part 6.1524148 magnetization Broyden mixing: rms(total) = 0.68433E-04 rms(broyden)= 0.68258E-04 rms(prec ) = 0.75379E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7645 8.7743 6.8247 4.3488 2.5995 2.5995 2.0826 2.0826 1.2030 1.2030 1.3256 1.2308 1.2308 1.0404 1.0404 1.1597 0.9319 0.9319 0.8864 0.8864 0.8581 0.8581 0.7495 0.7495 0.4677 0.6209 0.6209 0.3352 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15348.44583081 -Hartree energ DENC = -21703.68063095 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.93580479 PAW double counting = 19054.69865060 -18910.27879911 entropy T*S EENTRO = 0.05088359 eigenvalues EBANDS = -2135.36282913 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.94938379 eV energy without entropy = -383.00026739 energy(sigma->0) = -382.96634499 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.5633652E-05 (-0.2194609E-07) number of electron 183.9999992 magnetization augmentation part 6.1524148 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15348.44583081 -Hartree energ DENC = -21703.68236925 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.93578967 PAW double counting = 19054.71917377 -18910.29934101 entropy T*S EENTRO = 0.05088429 eigenvalues EBANDS = -2135.36106331 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.94938943 eV energy without entropy = -383.00027372 energy(sigma->0) = -382.96635086 -------------------------------------------------------------------------------------------------------- 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 -57.5564 2 -57.3954 3 -57.9465 4 -57.6515 5 -57.4988 6 -58.0480 7 -93.0322 8 -93.4984 9 -93.0131 10 -92.7943 11 -92.7199 12 -93.1997 13 -93.6112 14 -93.1394 15 -92.7888 16 -92.7563 17 -79.3366 18 -79.6651 19 -80.4094 20 -80.2240 21 -79.6693 22 -79.8821 23 -80.5396 24 -80.3127 25 -71.9667 26 -72.1464 27 -72.2328 28 -71.9115 29 -72.1293 30 -72.2724 31 -41.6719 32 -41.5783 33 -43.3818 34 -41.1920 35 -41.1494 36 -41.2527 37 -41.7442 38 -41.7787 39 -41.7134 40 -44.7315 41 -44.6697 42 -39.7122 43 -39.7060 44 -39.8629 45 -39.8096 46 -39.6655 47 -39.7751 48 -42.8752 49 -42.8935 50 -43.0248 51 -43.1005 52 -41.8195 53 -41.7550 54 -43.6615 55 -41.4486 56 -41.6555 57 -41.7229 58 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-5.8497 2.00001 89 -5.3686 2.06464 90 -5.3517 2.05213 91 -5.3184 2.00051 92 -5.2799 1.88271 93 -0.8411 -0.00000 94 -0.7454 -0.00000 95 -0.3983 -0.00000 96 -0.2676 -0.00000 97 -0.1808 -0.00000 98 -0.1127 -0.00000 99 -0.0288 -0.00000 100 0.0229 -0.00000 101 0.1683 -0.00000 102 0.2496 0.00000 103 0.2724 0.00000 104 0.3443 0.00000 105 0.3868 0.00000 106 0.4213 0.00000 107 0.5241 0.00000 108 0.5665 0.00000 109 0.5922 0.00000 110 0.6253 0.00000 111 0.6791 0.00000 112 0.6813 0.00000 113 0.7045 0.00000 114 0.7227 0.00000 115 0.7628 0.00000 116 0.8036 0.00000 117 0.8136 0.00000 118 0.8364 0.00000 119 0.8558 0.00000 120 0.8830 0.00000 121 0.9125 0.00000 122 0.9345 0.00000 123 0.9763 0.00000 124 1.0654 0.00000 125 1.0794 0.00000 126 1.0915 0.00000 127 1.1162 0.00000 128 1.1406 0.00000 129 1.1494 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 10.178 13.534 0.001 0.003 -0.001 -0.004 -0.010 0.004 13.534 17.996 0.002 0.004 -0.002 -0.006 -0.014 0.005 0.001 0.002 -4.315 0.001 -0.003 8.443 -0.003 0.005 0.003 0.004 0.001 -4.312 0.001 -0.003 8.439 -0.002 -0.001 -0.002 -0.003 0.001 -4.309 0.005 -0.002 8.432 -0.004 -0.006 8.443 -0.003 0.005 -18.657 0.005 -0.009 -0.010 -0.014 -0.003 8.439 -0.002 0.005 -18.648 0.003 0.004 0.005 0.005 -0.002 8.432 -0.009 0.003 -18.635 total augmentation occupancy for first ion, spin component: 1 7.240 -3.066 0.100 0.202 -0.039 0.015 0.031 -0.006 -3.066 1.326 -0.076 -0.159 0.038 -0.008 -0.017 0.004 0.100 -0.076 1.590 -0.000 -0.004 0.137 -0.003 0.005 0.202 -0.159 -0.000 1.586 0.001 -0.003 0.131 -0.002 -0.039 0.038 -0.004 0.001 1.599 0.005 -0.002 0.124 0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001 0.031 -0.017 -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 4843.92241 4651.48291 5853.02776 724.70976 -473.08160 1227.37374 Hartree 6788.50002 6787.02456 8128.15804 628.04606 -401.52509 1178.70085 E(xc) -724.33781 -724.83754 -724.62543 0.27012 -0.30618 0.04823 Local -13621.18047-13427.82312-15951.35716 -1346.57066 852.80275 -2408.72949 n-local -65.65092 -62.73957 -64.18150 -0.94273 -0.23832 -2.04199 augment 10.85569 10.16311 10.05208 -0.30106 1.44261 -0.00203 Kinetic 2749.82349 2744.08952 2727.57853 -3.97984 21.67029 6.72785 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -5.3048338 -9.8773884 -8.5849332 1.2316620 0.7644628 2.0771621 in kB -0.9443649 -1.7583697 -1.5282873 0.2192601 0.1360894 0.3697758 external PRESSURE = -1.4103406 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 ----------------------------------------------------------------------------------------------- 0.104E+03 -.310E+02 -.107E+03 -.103E+03 0.296E+02 0.103E+03 -.118E+01 0.137E+01 0.329E+01 0.448E-04 -.225E-04 0.729E-04 0.635E+02 0.184E+03 0.284E+02 -.632E+02 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-.310E+02 -.572E+02 -.568E+02 0.323E+02 0.640E+02 0.585E+02 -.131E+01 -.683E+01 -.169E+01 0.202E-04 0.154E-03 0.307E-04 -.778E+02 0.579E+02 -.459E+02 0.834E+02 -.620E+02 0.474E+02 -.564E+01 0.411E+01 -.150E+01 0.116E-03 -.665E-04 0.224E-04 -.719E+02 0.123E+02 0.653E+02 0.771E+02 -.107E+02 -.702E+02 -.517E+01 -.157E+01 0.478E+01 0.147E-03 0.528E-04 -.114E-03 -.365E+02 0.842E+02 -.329E+02 0.384E+02 -.897E+02 0.372E+02 -.195E+01 0.539E+01 -.435E+01 0.563E-04 -.131E-03 0.116E-03 ----------------------------------------------------------------------------------------------- 0.360E+02 -.565E+02 -.320E+02 0.711E-13 -.171E-12 -.284E-13 -.360E+02 0.564E+02 0.320E+02 -.128E-02 0.135E-02 0.160E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.62638 10.51631 5.03119 -0.000941 -0.000677 0.003028 8.18541 7.91278 4.29840 -0.005789 -0.001213 0.000395 4.27916 9.09183 3.55005 -0.002944 0.001639 -0.000291 19.19219 12.80474 7.15799 0.247166 0.082801 0.001103 16.37347 11.68198 7.24249 0.322609 -0.362443 0.583143 17.68177 15.54197 7.15688 0.009534 -0.005445 -0.006904 8.24474 9.77664 4.40415 0.001214 0.001071 0.007554 5.22593 10.68595 3.81602 0.009933 -0.002410 0.006335 10.98829 10.76089 5.54316 -0.082705 0.036380 -0.015504 13.62229 9.44168 5.52727 0.035799 0.448931 -0.079252 11.41581 8.41913 7.41601 -0.088764 -0.087884 0.061336 18.03438 11.53243 6.45014 0.089179 0.046360 0.208048 19.11027 14.53293 6.48591 0.031491 0.072299 -0.014572 18.90378 8.46935 6.38751 0.028713 -0.125084 -0.037908 16.96040 6.43988 5.33125 -0.031440 0.012043 -0.028919 16.80307 7.36076 8.25421 0.033750 -0.034206 0.036613 8.62197 10.43858 2.93706 -0.006067 -0.010199 -0.015463 9.44286 10.18365 5.46786 -0.020557 0.019567 0.000564 5.96087 11.20416 2.40226 -0.002160 0.014652 -0.005623 4.16507 11.90762 4.21990 -0.008313 -0.001136 0.009226 17.91390 11.69176 4.80582 -0.033667 0.020049 0.056006 18.58761 10.02540 6.80270 0.054259 0.082746 0.001203 18.98034 14.31692 4.82875 0.012907 -0.014632 -0.001791 20.53768 15.36111 6.72097 0.004913 0.013949 -0.013290 12.01650 9.49797 6.17504 -0.002010 -0.043343 -0.090813 10.54374 9.17446 8.69437 0.019046 -0.043118 -0.006295 14.18928 11.08995 5.54491 -0.854405 -0.504287 -0.153947 17.54370 7.42725 6.65743 0.006547 0.018767 0.023285 17.86121 7.73537 9.55602 0.100617 0.029223 0.061283 18.00780 5.18622 4.76812 -0.068620 0.037100 0.009163 6.27795 9.94393 5.90834 -0.000039 0.003191 -0.004073 6.86162 11.53307 5.39376 0.002130 -0.002662 -0.005112 7.85622 10.84066 2.47553 0.002149 -0.001231 -0.002771 8.03059 7.45334 5.28598 -0.003498 -0.006827 0.004523 9.13680 7.53220 3.89700 0.002312 -0.005420 -0.000468 7.38203 7.57093 3.62798 0.000136 0.002423 0.000869 3.48372 9.21565 2.79914 -0.000732 0.002949 -0.000540 3.81302 8.73684 4.48290 -0.000178 0.005494 -0.003461 4.95127 8.29579 3.19574 -0.002540 -0.005304 -0.000820 5.40526 11.66474 1.75359 -0.000679 -0.001281 0.004690 3.31345 11.66132 4.61125 0.002090 -0.008243 0.001633 11.47853 11.16003 4.19725 -0.012851 -0.009967 -0.027191 10.95464 11.93655 6.46011 0.008602 0.006061 0.009649 14.38379 8.43836 6.33828 0.001635 0.066029 -0.051865 13.72764 9.11201 4.09084 -0.084266 -0.264055 -0.250516 10.47579 7.43607 6.80691 -0.017062 -0.027235 0.015515 12.60317 7.73418 7.99845 0.011952 -0.000873 0.002931 9.59720 9.50395 8.52745 -0.053933 0.019723 -0.003134 11.02477 9.78193 9.35182 0.010302 0.037285 0.043527 14.96912 11.35405 4.96298 0.301115 0.059126 -0.568880 14.34188 11.51985 6.44616 -0.470010 0.201568 0.158634 19.05508 12.82990 8.25227 0.015831 -0.012653 -0.008814 20.20828 12.42711 6.97227 0.221133 0.064972 0.019396 18.29255 12.53333 4.47059 -0.040378 -0.008323 -0.005090 16.31372 11.45584 8.31817 0.324636 0.265917 0.051844 15.80883 10.87802 6.77997 0.036234 -0.255070 0.007247 15.87699 12.62914 7.02754 -0.064224 0.266705 0.030826 17.65866 16.55092 6.71601 0.006113 -0.012564 0.000715 17.74300 15.65265 8.25099 0.001857 0.001568 -0.000173 16.71937 15.05955 6.92927 -0.003420 0.001520 -0.000358 19.22032 15.06544 4.25982 -0.002099 -0.002080 -0.005569 20.54791 16.06151 7.39041 0.000792 0.014321 0.004177 19.25028 8.37072 4.93517 -0.002046 0.001623 0.013740 20.08000 8.06509 7.20852 0.013476 -0.006791 0.009872 15.70531 5.80396 5.82395 0.003098 -0.009734 -0.000598 16.71250 7.30003 4.13918 0.000798 -0.006958 0.000750 15.69102 8.34923 8.35639 0.010238 0.002408 0.027576 16.28758 5.97197 8.43237 -0.000465 0.003596 -0.012551 18.05764 8.70787 9.78512 -0.023547 -0.060779 -0.022055 18.67274 7.15379 9.75776 -0.053607 0.030553 -0.015170 18.74630 5.41094 4.10739 0.038097 0.000928 -0.035750 18.29388 4.43393 5.38865 0.021552 -0.051411 0.019130 ----------------------------------------------------------------------------------- total drift: 0.054018 -0.033826 0.024886 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -382.9493894283 eV energy without entropy= -383.0002737163 energy(sigma->0) = -382.96635086 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.673 1.504 0.013 2.190 5 0.677 1.531 0.018 2.226 6 0.671 1.504 0.017 2.192 7 0.667 0.960 0.334 1.960 8 0.672 0.958 0.318 1.948 9 0.678 0.962 0.267 1.906 10 0.681 0.990 0.237 1.909 11 0.680 0.985 0.238 1.903 12 0.667 0.975 0.346 1.988 13 0.672 0.960 0.318 1.950 14 0.674 0.968 0.276 1.917 15 0.679 0.981 0.237 1.897 16 0.680 0.980 0.237 1.897 17 1.244 2.950 0.010 4.204 18 1.236 2.971 0.005 4.212 19 1.242 2.953 0.010 4.205 20 1.245 2.944 0.010 4.199 21 1.244 2.947 0.010 4.201 22 1.234 2.981 0.005 4.219 23 1.241 2.953 0.010 4.204 24 1.245 2.944 0.010 4.200 25 0.974 2.203 0.006 3.183 26 0.963 2.238 0.014 3.215 27 0.975 2.233 0.015 3.223 28 0.975 2.196 0.006 3.177 29 0.961 2.240 0.014 3.215 30 0.964 2.234 0.014 3.212 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 33 0.148 0.006 0.000 0.154 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 36 0.162 0.002 0.000 0.164 37 0.161 0.002 0.000 0.164 38 0.161 0.002 0.000 0.164 39 0.161 0.002 0.000 0.163 40 0.154 0.006 0.000 0.160 41 0.155 0.006 0.000 0.161 42 0.151 0.001 0.000 0.152 43 0.152 0.001 0.000 0.153 44 0.151 0.001 0.000 0.151 45 0.153 0.001 0.000 0.154 46 0.152 0.001 0.000 0.153 47 0.152 0.001 0.000 0.152 48 0.161 0.004 0.000 0.165 49 0.161 0.004 0.000 0.166 50 0.163 0.004 0.000 0.168 51 0.164 0.004 0.000 0.169 52 0.159 0.002 0.000 0.162 53 0.159 0.002 0.000 0.162 54 0.148 0.006 0.000 0.154 55 0.161 0.002 0.000 0.163 56 0.165 0.003 0.000 0.168 57 0.164 0.002 0.000 0.167 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 0.152 64 0.153 0.001 0.000 0.153 65 0.152 0.001 0.000 0.152 66 0.151 0.001 0.000 0.152 67 0.152 0.001 0.000 0.153 68 0.152 0.001 0.000 0.153 69 0.161 0.004 0.000 0.165 70 0.161 0.004 0.000 0.165 71 0.161 0.004 0.000 0.165 72 0.162 0.004 0.000 0.166 -------------------------------------------------- tot 33.14 55.85 3.05 92.04 total amount of memory used by VASP MPI-rank0 563009. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7977. 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): 732.829 User time (sec): 662.228 System time (sec): 70.601 Elapsed time (sec): 735.788 Maximum memory used (kb): 1304872. Average memory used (kb): N/A Minor page faults: 381374 Major page faults: 0 Voluntary context switches: 12820