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 08:47:49 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 0.214 0.527 0.323- 31 1.10 32 1.10 8 1.86 7 1.88 2 0.265 0.397 0.275- 34 1.10 35 1.10 36 1.10 7 1.87 3 0.135 0.456 0.225- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.650 0.640 0.489- 53 1.10 52 1.10 13 1.86 12 1.87 5 0.555 0.582 0.502- 57 1.09 56 1.10 55 1.10 12 1.85 6 0.597 0.776 0.489- 60 1.10 59 1.10 58 1.10 13 1.88 7 0.267 0.490 0.282- 18 1.65 17 1.66 2 1.87 1 1.88 8 0.167 0.535 0.242- 20 1.67 19 1.67 1 1.86 3 1.87 9 0.359 0.540 0.358- 42 1.48 43 1.49 18 1.65 25 1.75 10 0.446 0.474 0.352- 45 1.49 44 1.50 25 1.74 27 1.74 11 0.373 0.422 0.483- 47 1.49 46 1.50 26 1.73 25 1.76 12 0.610 0.576 0.445- 22 1.64 21 1.65 5 1.85 4 1.87 13 0.645 0.726 0.444- 24 1.67 23 1.67 4 1.86 6 1.88 14 0.638 0.422 0.438- 64 1.49 63 1.51 22 1.64 28 1.74 15 0.573 0.321 0.368- 65 1.50 66 1.50 30 1.73 28 1.73 16 0.567 0.367 0.562- 67 1.49 68 1.49 29 1.73 28 1.78 17 0.280 0.522 0.183- 33 0.98 7 1.66 18 0.307 0.511 0.353- 9 1.65 7 1.65 19 0.191 0.562 0.148- 40 0.97 8 1.67 20 0.132 0.596 0.271- 41 0.97 8 1.67 21 0.603 0.584 0.337- 54 0.98 12 1.65 22 0.629 0.500 0.466- 14 1.64 12 1.64 23 0.640 0.715 0.333- 61 0.97 13 1.67 24 0.692 0.768 0.459- 62 0.97 13 1.67 25 0.392 0.476 0.398- 10 1.74 9 1.75 11 1.76 26 0.344 0.460 0.568- 48 1.02 49 1.02 11 1.73 27 0.461 0.557 0.348- 50 1.02 51 1.03 10 1.74 28 0.592 0.370 0.455- 15 1.73 14 1.74 16 1.78 29 0.603 0.386 0.649- 70 1.00 69 1.00 16 1.73 30 0.607 0.258 0.329- 71 1.02 72 1.03 15 1.73 31 0.202 0.499 0.382- 1 1.10 32 0.222 0.578 0.347- 1 1.10 33 0.255 0.543 0.153- 17 0.98 34 0.260 0.373 0.341- 2 1.10 35 0.297 0.377 0.248- 2 1.10 36 0.239 0.380 0.230- 2 1.10 37 0.109 0.462 0.175- 3 1.10 38 0.120 0.438 0.287- 3 1.10 39 0.158 0.416 0.201- 3 1.10 40 0.172 0.585 0.105- 19 0.97 41 0.103 0.583 0.296- 20 0.97 42 0.375 0.559 0.268- 9 1.48 43 0.358 0.598 0.419- 9 1.49 44 0.472 0.426 0.408- 10 1.50 45 0.449 0.451 0.257- 10 1.49 46 0.342 0.372 0.443- 11 1.50 47 0.413 0.388 0.521- 11 1.49 48 0.312 0.477 0.557- 26 1.02 49 0.360 0.491 0.612- 26 1.02 50 0.490 0.566 0.315- 27 1.02 51 0.463 0.579 0.410- 27 1.03 52 0.644 0.641 0.562- 4 1.10 53 0.684 0.623 0.477- 4 1.10 54 0.616 0.625 0.311- 21 0.98 55 0.556 0.576 0.575- 5 1.10 56 0.538 0.539 0.472- 5 1.10 57 0.538 0.628 0.485- 5 1.09 58 0.596 0.826 0.459- 6 1.10 59 0.599 0.782 0.562- 6 1.10 60 0.565 0.752 0.474- 6 1.10 61 0.648 0.752 0.295- 23 0.97 62 0.692 0.802 0.504- 24 0.97 63 0.649 0.417 0.341- 14 1.51 64 0.677 0.402 0.493- 14 1.49 65 0.531 0.289 0.401- 15 1.50 66 0.564 0.364 0.288- 15 1.50 67 0.530 0.416 0.570- 16 1.49 68 0.550 0.297 0.574- 16 1.49 69 0.609 0.434 0.664- 29 1.00 70 0.629 0.357 0.662- 29 1.00 71 0.632 0.269 0.285- 30 1.02 72 0.617 0.220 0.370- 30 1.03 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) 0.213646960 0.527215790 0.323043400 0.265490920 0.396649260 0.275126570 0.135446440 0.455774070 0.224757520 0.649663730 0.639885070 0.489046950 0.555350690 0.582010320 0.502021910 0.596836650 0.775929290 0.488847670 0.267429820 0.489887560 0.281665160 0.166961190 0.535462440 0.242404900 0.358571010 0.539587550 0.357876130 0.445563010 0.473514040 0.351703350 0.373077690 0.421823510 0.482533130 0.609897040 0.576138570 0.445059070 0.644851760 0.726006780 0.443654000 0.637826600 0.422238790 0.438390780 0.572684810 0.321081560 0.367681770 0.567248010 0.366634530 0.562218220 0.279975160 0.521709710 0.182933670 0.307005440 0.511122270 0.352990980 0.191196350 0.561886270 0.148220650 0.131554260 0.596033270 0.270576240 0.602535200 0.584420870 0.336522700 0.628518190 0.500428110 0.465626150 0.640087480 0.714783690 0.333479610 0.692332590 0.768222480 0.458870710 0.392493890 0.475538520 0.398466380 0.343937440 0.459791350 0.568136720 0.461352070 0.557258730 0.347977690 0.592092170 0.369905240 0.454844250 0.603295940 0.385702580 0.648824390 0.606962200 0.257973100 0.328830310 0.202078200 0.498736650 0.381675850 0.221684620 0.578034060 0.347048830 0.254877190 0.543204140 0.152749240 0.260197360 0.373417230 0.340716730 0.297151380 0.377497170 0.248303190 0.238699290 0.379976900 0.230184940 0.108920130 0.462302850 0.174776300 0.119795580 0.438369820 0.287033200 0.157582360 0.415585810 0.201230860 0.172427910 0.584889040 0.105161080 0.103137540 0.583352530 0.296337450 0.374879420 0.559357010 0.268255190 0.357860470 0.598167590 0.419423150 0.472170550 0.426228670 0.407887100 0.448601810 0.451211860 0.257186630 0.341560450 0.372295290 0.442535690 0.412837060 0.387938220 0.521290040 0.312443800 0.476535230 0.556693740 0.359881180 0.490810680 0.611711980 0.490261410 0.566299200 0.314929090 0.462954510 0.579471830 0.409811030 0.643870630 0.640674230 0.561631900 0.684028380 0.622502610 0.477184270 0.616076740 0.624582390 0.310636680 0.555604410 0.575871280 0.574968370 0.538001680 0.539168820 0.472421190 0.537936720 0.628360850 0.484891110 0.595973060 0.826403990 0.459377990 0.598864620 0.781632450 0.561816100 0.564699290 0.751881860 0.473785600 0.648032220 0.751813360 0.294930180 0.692468760 0.802416420 0.504418420 0.648989870 0.417323120 0.340746630 0.676967150 0.401919790 0.492657740 0.530734810 0.289054980 0.400511080 0.564388210 0.363974500 0.287716940 0.530045910 0.415571880 0.569773750 0.550373380 0.296881370 0.573830960 0.608803300 0.433838420 0.664052640 0.629471700 0.356527970 0.662300740 0.631830740 0.269058540 0.284975230 0.616629310 0.219547030 0.369908330 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) 0.21364696 0.52721579 0.32304340 0.26549092 0.39664926 0.27512657 0.13544644 0.45577407 0.22475752 0.64966373 0.63988507 0.48904695 0.55535069 0.58201032 0.50202191 0.59683665 0.77592929 0.48884767 0.26742982 0.48988756 0.28166516 0.16696119 0.53546244 0.24240490 0.35857101 0.53958755 0.35787613 0.44556301 0.47351404 0.35170335 0.37307769 0.42182351 0.48253313 0.60989704 0.57613857 0.44505907 0.64485176 0.72600678 0.44365400 0.63782660 0.42223879 0.43839078 0.57268481 0.32108156 0.36768177 0.56724801 0.36663453 0.56221822 0.27997516 0.52170971 0.18293367 0.30700544 0.51112227 0.35299098 0.19119635 0.56188627 0.14822065 0.13155426 0.59603327 0.27057624 0.60253520 0.58442087 0.33652270 0.62851819 0.50042811 0.46562615 0.64008748 0.71478369 0.33347961 0.69233259 0.76822248 0.45887071 0.39249389 0.47553852 0.39846638 0.34393744 0.45979135 0.56813672 0.46135207 0.55725873 0.34797769 0.59209217 0.36990524 0.45484425 0.60329594 0.38570258 0.64882439 0.60696220 0.25797310 0.32883031 0.20207820 0.49873665 0.38167585 0.22168462 0.57803406 0.34704883 0.25487719 0.54320414 0.15274924 0.26019736 0.37341723 0.34071673 0.29715138 0.37749717 0.24830319 0.23869929 0.37997690 0.23018494 0.10892013 0.46230285 0.17477630 0.11979558 0.43836982 0.28703320 0.15758236 0.41558581 0.20123086 0.17242791 0.58488904 0.10516108 0.10313754 0.58335253 0.29633745 0.37487942 0.55935701 0.26825519 0.35786047 0.59816759 0.41942315 0.47217055 0.42622867 0.40788710 0.44860181 0.45121186 0.25718663 0.34156045 0.37229529 0.44253569 0.41283706 0.38793822 0.52129004 0.31244380 0.47653523 0.55669374 0.35988118 0.49081068 0.61171198 0.49026141 0.56629920 0.31492909 0.46295451 0.57947183 0.40981103 0.64387063 0.64067423 0.56163190 0.68402838 0.62250261 0.47718427 0.61607674 0.62458239 0.31063668 0.55560441 0.57587128 0.57496837 0.53800168 0.53916882 0.47242119 0.53793672 0.62836085 0.48489111 0.59597306 0.82640399 0.45937799 0.59886462 0.78163245 0.56181610 0.56469929 0.75188186 0.47378560 0.64803222 0.75181336 0.29493018 0.69246876 0.80241642 0.50441842 0.64898987 0.41732312 0.34074663 0.67696715 0.40191979 0.49265774 0.53073481 0.28905498 0.40051108 0.56438821 0.36397450 0.28771694 0.53004591 0.41557188 0.56977375 0.55037338 0.29688137 0.57383096 0.60880330 0.43383842 0.66405264 0.62947170 0.35652797 0.66230074 0.63183074 0.26905854 0.28497523 0.61662931 0.21954703 0.36990833 position of ions in cartesian coordinates (Angst): 6.40940880 10.54431580 4.84565100 7.96472760 7.93298520 4.12689855 4.06339320 9.11548140 3.37136280 19.48991190 12.79770140 7.33570425 16.66052070 11.64020640 7.53032865 17.90509950 15.51858580 7.33271505 8.02289460 9.79775120 4.22497740 5.00883570 10.70924880 3.63607350 10.75713030 10.79175100 5.36814195 13.36689030 9.47028080 5.27555025 11.19233070 8.43647020 7.23799695 18.29691120 11.52277140 6.67588605 19.34555280 14.52013560 6.65481000 19.13479800 8.44477580 6.57586170 17.18054430 6.42163120 5.51522655 17.01744030 7.33269060 8.43327330 8.39925480 10.43419420 2.74400505 9.21016320 10.22244540 5.29486470 5.73589050 11.23772540 2.22330975 3.94662780 11.92066540 4.05864360 18.07605600 11.68841740 5.04784050 18.85554570 10.00856220 6.98439225 19.20262440 14.29567380 5.00219415 20.76997770 15.36444960 6.88306065 11.77481670 9.51077040 5.97699570 10.31812320 9.19582700 8.52205080 13.84056210 11.14517460 5.21966535 17.76276510 7.39810480 6.82266375 18.09887820 7.71405160 9.73236585 18.20886600 5.15946200 4.93245465 6.06234600 9.97473300 5.72513775 6.65053860 11.56068120 5.20573245 7.64631570 10.86408280 2.29123860 7.80592080 7.46834460 5.11075095 8.91454140 7.54994340 3.72454785 7.16097870 7.59953800 3.45277410 3.26760390 9.24605700 2.62164450 3.59386740 8.76739640 4.30549800 4.72747080 8.31171620 3.01846290 5.17283730 11.69778080 1.57741620 3.09412620 11.66705060 4.44506175 11.24638260 11.18714020 4.02382785 10.73581410 11.96335180 6.29134725 14.16511650 8.52457340 6.11830650 13.45805430 9.02423720 3.85779945 10.24681350 7.44590580 6.63803535 12.38511180 7.75876440 7.81935060 9.37331400 9.53070460 8.35040610 10.79643540 9.81621360 9.17567970 14.70784230 11.32598400 4.72393635 13.88863530 11.58943660 6.14716545 19.31611890 12.81348460 8.42447850 20.52085140 12.45005220 7.15776405 18.48230220 12.49164780 4.65955020 16.66813230 11.51742560 8.62452555 16.14005040 10.78337640 7.08631785 16.13810160 12.56721700 7.27336665 17.87919180 16.52807980 6.89066985 17.96593860 15.63264900 8.42724150 16.94097870 15.03763720 7.10678400 19.44096660 15.03626720 4.42395270 20.77406280 16.04832840 7.56627630 19.46969610 8.34646240 5.11119945 20.30901450 8.03839580 7.38986610 15.92204430 5.78109960 6.00766620 16.93164630 7.27949000 4.31575410 15.90137730 8.31143760 8.54660625 16.51120140 5.93762740 8.60746440 18.26409900 8.67676840 9.96078960 18.88415100 7.13055940 9.93451110 18.95492220 5.38117080 4.27462845 18.49887930 4.39094060 5.54862495 -------------------------------------------------------------------------------------------------------- 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 563002. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7970. 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 2381 Maximum index for augmentation-charges 1422 (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) : 0.1449314E+04 (-0.4422111E+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 = 14601.14515048 -Hartree energ DENC = -20117.38572552 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.02873276 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02708448 eigenvalues EBANDS = -1104.35157549 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1449.31361890 eV energy without entropy = 1449.28653442 energy(sigma->0) = 1449.30459074 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 417 total energy-change (2. order) :-0.1218260E+04 (-0.1141358E+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 = 14601.14515048 -Hartree energ DENC = -20117.38572552 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.02873276 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.06130461 eigenvalues EBANDS = -2322.64544613 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 231.05396838 eV energy without entropy = 230.99266377 energy(sigma->0) = 231.03353351 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5928340E+03 (-0.5896244E+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 = 14601.14515048 -Hartree energ DENC = -20117.38572552 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.02873276 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02111317 eigenvalues EBANDS = -2915.43923496 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -361.78001189 eV energy without entropy = -361.80112506 energy(sigma->0) = -361.78704961 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7142764E+02 (-0.7117835E+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 = 14601.14515048 -Hartree energ DENC = -20117.38572552 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.02873276 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03755753 eigenvalues EBANDS = -2986.88332153 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.20765410 eV energy without entropy = -433.24521163 energy(sigma->0) = -433.22017327 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.1652804E+01 (-0.1649880E+01) number of electron 184.0000124 magnetization augmentation part 8.2823929 magnetization Broyden mixing: rms(total) = 0.42648E+01 rms(broyden)= 0.42624E+01 rms(prec ) = 0.44248E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14601.14515048 -Hartree energ DENC = -20117.38572552 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.02873276 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03822747 eigenvalues EBANDS = -2988.53679536 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.86045798 eV energy without entropy = -434.89868545 energy(sigma->0) = -434.87320047 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4596882E+02 (-0.1478649E+02) number of electron 184.0000105 magnetization augmentation part 6.3893877 magnetization Broyden mixing: rms(total) = 0.20838E+01 rms(broyden)= 0.20830E+01 rms(prec ) = 0.21220E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1519 1.1519 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14601.14515048 -Hartree energ DENC = -20545.86115470 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.33095527 PAW double counting = 10133.08984819 -9987.60077404 entropy T*S EENTRO = 0.03578876 eigenvalues EBANDS = -2534.27315348 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.89163393 eV energy without entropy = -388.92742270 energy(sigma->0) = -388.90356352 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3464489E+01 (-0.1330052E+01) number of electron 184.0000105 magnetization augmentation part 6.0958149 magnetization Broyden mixing: rms(total) = 0.10392E+01 rms(broyden)= 0.10390E+01 rms(prec ) = 0.10641E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2881 1.2881 1.2881 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14601.14515048 -Hartree energ DENC = -20688.77114441 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.54840665 PAW double counting = 15048.27372585 -14903.50784233 entropy T*S EENTRO = 0.01892680 eigenvalues EBANDS = -2395.37607397 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.42714533 eV energy without entropy = -385.44607213 energy(sigma->0) = -385.43345426 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1465224E+01 (-0.1841784E+00) number of electron 184.0000104 magnetization augmentation part 6.1904694 magnetization Broyden mixing: rms(total) = 0.43202E+00 rms(broyden)= 0.43197E+00 rms(prec ) = 0.45156E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4687 2.2632 1.0714 1.0714 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14601.14515048 -Hartree energ DENC = -20762.01604938 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.51640244 PAW double counting = 17269.37860348 -17124.82510118 entropy T*S EENTRO = 0.04314403 eigenvalues EBANDS = -2324.44577717 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.96192170 eV energy without entropy = -384.00506573 energy(sigma->0) = -383.97630304 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5319841E+00 (-0.1527840E+00) number of electron 184.0000105 magnetization augmentation part 6.1666097 magnetization Broyden mixing: rms(total) = 0.10669E+00 rms(broyden)= 0.10655E+00 rms(prec ) = 0.12668E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3235 2.3297 1.0638 1.0638 0.8366 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14601.14515048 -Hartree energ DENC = -20844.94329965 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.62126767 PAW double counting = 18937.87713105 -18793.62283178 entropy T*S EENTRO = 0.01725197 eigenvalues EBANDS = -2244.76631292 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42993760 eV energy without entropy = -383.44718957 energy(sigma->0) = -383.43568825 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.6904427E-01 (-0.1112744E-01) number of electron 184.0000105 magnetization augmentation part 6.1536068 magnetization Broyden mixing: rms(total) = 0.86314E-01 rms(broyden)= 0.86284E-01 rms(prec ) = 0.10329E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2877 2.2795 1.2415 0.9176 1.0000 1.0000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14601.14515048 -Hartree energ DENC = -20864.95751695 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.21900247 PAW double counting = 19050.07658945 -18905.80702507 entropy T*S EENTRO = 0.02968581 eigenvalues EBANDS = -2225.30848512 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.36089333 eV energy without entropy = -383.39057914 energy(sigma->0) = -383.37078860 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.4427002E-01 (-0.1055769E-01) number of electron 184.0000104 magnetization augmentation part 6.1525440 magnetization Broyden mixing: rms(total) = 0.68588E-01 rms(broyden)= 0.68472E-01 rms(prec ) = 0.83301E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2784 2.0540 1.9105 1.0623 1.0623 0.7906 0.7906 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14601.14515048 -Hartree energ DENC = -20879.56014769 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.43441503 PAW double counting = 19032.67041797 -18888.33448034 entropy T*S EENTRO = 0.04752188 eigenvalues EBANDS = -2210.96120624 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.31662331 eV energy without entropy = -383.36414519 energy(sigma->0) = -383.33246393 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.1862214E-01 (-0.7435231E-02) number of electron 184.0000105 magnetization augmentation part 6.1515308 magnetization Broyden mixing: rms(total) = 0.55352E-01 rms(broyden)= 0.55176E-01 rms(prec ) = 0.69954E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2637 2.2207 2.2207 1.1219 1.1219 0.8548 0.6530 0.6530 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14601.14515048 -Hartree energ DENC = -20895.37645821 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.70486872 PAW double counting = 19018.02691709 -18873.64808386 entropy T*S EENTRO = 0.05288339 eigenvalues EBANDS = -2195.44498437 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.29800117 eV energy without entropy = -383.35088456 energy(sigma->0) = -383.31562896 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1001281E-01 (-0.4381921E-02) number of electron 184.0000104 magnetization augmentation part 6.1473820 magnetization Broyden mixing: rms(total) = 0.74906E-01 rms(broyden)= 0.74661E-01 rms(prec ) = 0.86104E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2898 2.5327 2.5327 1.1397 1.1397 0.9302 0.8628 0.8628 0.3181 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14601.14515048 -Hartree energ DENC = -20907.65582592 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.91003221 PAW double counting = 19016.14995004 -18871.74496917 entropy T*S EENTRO = 0.05353752 eigenvalues EBANDS = -2183.38756911 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.28798835 eV energy without entropy = -383.34152587 energy(sigma->0) = -383.30583419 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.9783155E-02 (-0.2807967E-02) number of electron 184.0000104 magnetization augmentation part 6.1472455 magnetization Broyden mixing: rms(total) = 0.33832E-01 rms(broyden)= 0.33765E-01 rms(prec ) = 0.41289E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2361 2.6604 2.6604 1.1332 1.1332 0.9398 0.8857 0.8857 0.4131 0.4131 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14601.14515048 -Hartree energ DENC = -20921.65330288 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.11030093 PAW double counting = 19003.17967066 -18858.74805884 entropy T*S EENTRO = 0.04989860 eigenvalues EBANDS = -2169.60356975 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.27820520 eV energy without entropy = -383.32810380 energy(sigma->0) = -383.29483806 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.2640486E-02 (-0.7147615E-03) number of electron 184.0000104 magnetization augmentation part 6.1457036 magnetization Broyden mixing: rms(total) = 0.37635E-01 rms(broyden)= 0.37615E-01 rms(prec ) = 0.44381E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2587 3.1725 2.5429 0.9343 0.9343 1.1513 1.1513 1.0923 0.7054 0.5834 0.3194 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14601.14515048 -Hartree energ DENC = -20927.49639943 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18170346 PAW double counting = 18995.70658612 -18851.26605541 entropy T*S EENTRO = 0.05153732 eigenvalues EBANDS = -2163.84507383 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.28084568 eV energy without entropy = -383.33238300 energy(sigma->0) = -383.29802479 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.6373092E-02 (-0.1753717E-02) number of electron 184.0000104 magnetization augmentation part 6.1453527 magnetization Broyden mixing: rms(total) = 0.13234E-01 rms(broyden)= 0.13037E-01 rms(prec ) = 0.18453E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2834 3.3806 2.5270 1.3887 1.3887 0.9124 0.9124 1.0201 1.0201 0.6233 0.6233 0.3209 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14601.14515048 -Hartree energ DENC = -20937.91786037 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.29247200 PAW double counting = 18980.82686989 -18836.37777258 entropy T*S EENTRO = 0.05120100 eigenvalues EBANDS = -2153.54898480 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.28721878 eV energy without entropy = -383.33841978 energy(sigma->0) = -383.30428578 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.1031176E-01 (-0.2958495E-03) number of electron 184.0000104 magnetization augmentation part 6.1447502 magnetization Broyden mixing: rms(total) = 0.10420E-01 rms(broyden)= 0.10407E-01 rms(prec ) = 0.13828E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3416 4.0107 2.4863 1.5638 1.5638 1.1104 1.0062 1.0062 0.8729 0.8729 0.6424 0.6424 0.3207 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14601.14515048 -Hartree energ DENC = -20944.41418748 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.33583232 PAW double counting = 18971.82497343 -18827.37474010 entropy T*S EENTRO = 0.05043836 eigenvalues EBANDS = -2147.10670313 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.29753054 eV energy without entropy = -383.34796889 energy(sigma->0) = -383.31434332 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.9287675E-02 (-0.1773085E-03) number of electron 184.0000104 magnetization augmentation part 6.1445217 magnetization Broyden mixing: rms(total) = 0.61698E-02 rms(broyden)= 0.61517E-02 rms(prec ) = 0.84776E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4013 4.6626 2.5155 2.1492 0.8930 0.8930 1.0925 1.0925 1.1857 1.0895 1.0895 0.6166 0.6166 0.3208 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14601.14515048 -Hartree energ DENC = -20950.49315115 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.36839287 PAW double counting = 18963.66506560 -18819.20958329 entropy T*S EENTRO = 0.05070937 eigenvalues EBANDS = -2141.07510769 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.30681821 eV energy without entropy = -383.35752758 energy(sigma->0) = -383.32372134 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.7807025E-02 (-0.1162776E-03) number of electron 184.0000104 magnetization augmentation part 6.1446222 magnetization Broyden mixing: rms(total) = 0.65141E-02 rms(broyden)= 0.64993E-02 rms(prec ) = 0.78176E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4335 5.4229 2.5015 2.5015 1.2485 1.1827 1.1827 0.8919 0.8919 0.9433 0.9433 0.7013 0.7013 0.6356 0.3208 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14601.14515048 -Hartree energ DENC = -20954.01822028 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.37921220 PAW double counting = 18961.93935011 -18817.48311125 entropy T*S EENTRO = 0.05101593 eigenvalues EBANDS = -2137.56972802 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.31462524 eV energy without entropy = -383.36564117 energy(sigma->0) = -383.33163055 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.4462603E-02 (-0.3064006E-04) number of electron 184.0000104 magnetization augmentation part 6.1446354 magnetization Broyden mixing: rms(total) = 0.38015E-02 rms(broyden)= 0.37944E-02 rms(prec ) = 0.47353E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4576 6.0150 2.8333 2.4662 1.3378 1.3378 1.1780 1.0419 1.0419 0.8551 0.8551 0.6719 0.6719 0.6184 0.6184 0.3208 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14601.14515048 -Hartree energ DENC = -20955.74762719 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.38360011 PAW double counting = 18963.22751604 -18818.77093172 entropy T*S EENTRO = 0.05083535 eigenvalues EBANDS = -2135.84933650 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.31908784 eV energy without entropy = -383.36992319 energy(sigma->0) = -383.33603295 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.4102418E-02 (-0.1915578E-04) number of electron 184.0000104 magnetization augmentation part 6.1444436 magnetization Broyden mixing: rms(total) = 0.56057E-02 rms(broyden)= 0.56014E-02 rms(prec ) = 0.63561E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5038 6.3535 3.0597 2.4770 1.6772 1.6772 1.1658 0.9599 0.9599 0.9757 0.9757 0.8244 0.8244 0.6521 0.6521 0.3208 0.5052 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14601.14515048 -Hartree energ DENC = -20956.75582446 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.38178033 PAW double counting = 18966.13176018 -18821.67557936 entropy T*S EENTRO = 0.05080703 eigenvalues EBANDS = -2134.84299006 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.32319026 eV energy without entropy = -383.37399729 energy(sigma->0) = -383.34012593 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.4578963E-02 (-0.4044965E-04) number of electron 184.0000104 magnetization augmentation part 6.1444669 magnetization Broyden mixing: rms(total) = 0.22728E-02 rms(broyden)= 0.22487E-02 rms(prec ) = 0.27239E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5805 7.2711 3.4402 2.3820 2.3820 1.2035 1.2035 1.1728 1.1728 0.9755 0.9105 0.9105 0.8751 0.8751 0.6370 0.6370 0.3208 0.4982 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14601.14515048 -Hartree energ DENC = -20957.41351619 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.37546751 PAW double counting = 18970.81080345 -18826.35430798 entropy T*S EENTRO = 0.05060358 eigenvalues EBANDS = -2134.18367568 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.32776922 eV energy without entropy = -383.37837280 energy(sigma->0) = -383.34463708 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.2701673E-02 (-0.1749022E-04) number of electron 184.0000104 magnetization augmentation part 6.1443529 magnetization Broyden mixing: rms(total) = 0.27013E-02 rms(broyden)= 0.26954E-02 rms(prec ) = 0.29868E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5627 7.4559 3.6014 2.4286 2.4286 1.3540 1.3540 1.1065 1.1065 0.9528 0.9528 0.8533 0.8533 0.9046 0.6322 0.6322 0.6693 0.3208 0.5227 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14601.14515048 -Hartree energ DENC = -20957.80825034 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.37113732 PAW double counting = 18972.79010140 -18828.33295828 entropy T*S EENTRO = 0.05076166 eigenvalues EBANDS = -2133.78811874 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.33047089 eV energy without entropy = -383.38123255 energy(sigma->0) = -383.34739145 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.5535770E-03 (-0.3050066E-05) number of electron 184.0000104 magnetization augmentation part 6.1442998 magnetization Broyden mixing: rms(total) = 0.13230E-02 rms(broyden)= 0.13216E-02 rms(prec ) = 0.15240E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5866 7.6259 3.8992 2.5374 2.5374 1.4096 1.4096 1.0055 1.0055 1.0805 1.0805 1.0477 0.8706 0.8706 0.8300 0.8300 0.6345 0.6345 0.3208 0.5149 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14601.14515048 -Hartree energ DENC = -20957.86773565 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.36969959 PAW double counting = 18972.14005955 -18827.68285972 entropy T*S EENTRO = 0.05075643 eigenvalues EBANDS = -2133.72780074 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.33102447 eV energy without entropy = -383.38178090 energy(sigma->0) = -383.34794328 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 273 total energy-change (2. order) :-0.9020837E-03 (-0.3949865E-05) number of electron 184.0000104 magnetization augmentation part 6.1442888 magnetization Broyden mixing: rms(total) = 0.56037E-03 rms(broyden)= 0.55699E-03 rms(prec ) = 0.69852E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6216 7.9479 4.4774 2.5144 2.5144 1.6281 1.6281 0.9919 0.9919 1.2145 1.1181 1.1181 0.8611 0.8611 0.8373 0.8123 0.8123 0.3208 0.6332 0.6332 0.5157 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14601.14515048 -Hartree energ DENC = -20957.92043220 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.36814884 PAW double counting = 18971.66048246 -18827.20332912 entropy T*S EENTRO = 0.05077757 eigenvalues EBANDS = -2133.67443018 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.33192655 eV energy without entropy = -383.38270412 energy(sigma->0) = -383.34885241 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.4840277E-03 (-0.1390680E-05) number of electron 184.0000104 magnetization augmentation part 6.1442566 magnetization Broyden mixing: rms(total) = 0.50354E-03 rms(broyden)= 0.50123E-03 rms(prec ) = 0.59109E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6684 8.3041 4.7870 2.6945 2.6945 2.0293 1.4354 1.2416 1.2416 1.0053 1.0053 1.1142 0.8756 0.8756 0.9328 0.9328 0.9345 0.8300 0.3208 0.6323 0.6323 0.5158 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14601.14515048 -Hartree energ DENC = -20957.97893685 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.36787977 PAW double counting = 18971.25144354 -18826.79455076 entropy T*S EENTRO = 0.05075807 eigenvalues EBANDS = -2133.61586043 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.33241058 eV energy without entropy = -383.38316865 energy(sigma->0) = -383.34932994 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.2940478E-03 (-0.1108872E-05) number of electron 184.0000104 magnetization augmentation part 6.1442730 magnetization Broyden mixing: rms(total) = 0.36504E-03 rms(broyden)= 0.36496E-03 rms(prec ) = 0.41831E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6867 8.4595 5.3948 2.8593 2.5437 2.1051 1.6483 1.0131 1.0131 1.3140 1.2215 1.2215 0.8700 0.8700 0.9930 0.9930 0.9611 0.3208 0.7609 0.7609 0.6337 0.6337 0.5161 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14601.14515048 -Hartree energ DENC = -20958.00222576 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.36736764 PAW double counting = 18970.50766911 -18826.05065196 entropy T*S EENTRO = 0.05076613 eigenvalues EBANDS = -2133.59248587 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.33270463 eV energy without entropy = -383.38347076 energy(sigma->0) = -383.34962667 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.9847674E-04 (-0.3832046E-06) number of electron 184.0000104 magnetization augmentation part 6.1442854 magnetization Broyden mixing: rms(total) = 0.24352E-03 rms(broyden)= 0.24323E-03 rms(prec ) = 0.28206E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6876 8.4944 5.4792 2.9238 2.5980 2.0637 2.0637 1.2764 1.2764 0.9993 0.9993 0.8718 0.8718 0.9497 0.9497 1.0943 1.0198 1.0198 0.8815 0.8815 0.3208 0.6323 0.6323 0.5160 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14601.14515048 -Hartree energ DENC = -20958.00595192 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.36720640 PAW double counting = 18970.64756524 -18826.19057948 entropy T*S EENTRO = 0.05077110 eigenvalues EBANDS = -2133.58867053 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.33280311 eV energy without entropy = -383.38357421 energy(sigma->0) = -383.34972681 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.4798908E-04 (-0.1713617E-06) number of electron 184.0000104 magnetization augmentation part 6.1442773 magnetization Broyden mixing: rms(total) = 0.16793E-03 rms(broyden)= 0.16679E-03 rms(prec ) = 0.20051E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7353 8.5380 6.0259 3.0770 2.5175 2.4404 2.4404 1.3644 1.3644 1.2511 1.2511 1.0061 1.0061 1.0457 1.0457 0.8702 0.8702 0.3208 0.9545 0.8292 0.8292 0.8181 0.6322 0.6322 0.5160 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14601.14515048 -Hartree energ DENC = -20958.01728250 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.36729866 PAW double counting = 18970.62409375 -18826.16713688 entropy T*S EENTRO = 0.05075259 eigenvalues EBANDS = -2133.57743277 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.33285109 eV energy without entropy = -383.38360368 energy(sigma->0) = -383.34976862 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.4803679E-04 (-0.1662252E-06) number of electron 184.0000104 magnetization augmentation part 6.1442720 magnetization Broyden mixing: rms(total) = 0.19035E-03 rms(broyden)= 0.19022E-03 rms(prec ) = 0.20838E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7261 8.6572 6.2222 3.6177 2.3137 2.3137 1.9961 1.9961 1.3514 1.1923 1.1923 1.0004 1.0004 1.0676 1.0676 0.8721 0.8721 0.3208 0.8947 0.8947 0.8375 0.8375 0.8549 0.6322 0.6322 0.5159 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14601.14515048 -Hartree energ DENC = -20958.02733974 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.36735596 PAW double counting = 18970.77887284 -18826.32195874 entropy T*S EENTRO = 0.05076449 eigenvalues EBANDS = -2133.56745001 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.33289913 eV energy without entropy = -383.38366362 energy(sigma->0) = -383.34982063 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1299126E-04 (-0.6165650E-07) number of electron 184.0000104 magnetization augmentation part 6.1442722 magnetization Broyden mixing: rms(total) = 0.96454E-04 rms(broyden)= 0.96172E-04 rms(prec ) = 0.10816E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7196 8.6264 6.3240 3.5808 2.3333 2.3061 2.3061 1.3641 1.3641 1.6043 1.4329 1.0001 1.0001 1.1783 1.1783 0.8728 0.8728 0.9637 0.9637 0.3208 0.8755 0.8755 0.7927 0.7927 0.6320 0.6320 0.5159 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14601.14515048 -Hartree energ DENC = -20958.03268274 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.36738582 PAW double counting = 18970.73985874 -18826.28293557 entropy T*S EENTRO = 0.05075657 eigenvalues EBANDS = -2133.56215102 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.33291212 eV energy without entropy = -383.38366869 energy(sigma->0) = -383.34983098 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1040830E-04 (-0.4519324E-07) number of electron 184.0000104 magnetization augmentation part 6.1442810 magnetization Broyden mixing: rms(total) = 0.67920E-04 rms(broyden)= 0.67626E-04 rms(prec ) = 0.75626E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7596 8.7661 6.5321 4.2908 2.5873 2.5873 2.1483 2.1483 1.2552 1.2552 1.3553 1.3553 0.9984 0.9984 0.3208 0.8719 0.8719 1.0529 1.0529 1.0131 0.9135 0.9135 0.8138 0.8138 0.8135 0.6321 0.6321 0.5159 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14601.14515048 -Hartree energ DENC = -20958.03440841 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.36735416 PAW double counting = 18970.80604678 -18826.34910411 entropy T*S EENTRO = 0.05075968 eigenvalues EBANDS = -2133.56042671 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.33292253 eV energy without entropy = -383.38368221 energy(sigma->0) = -383.34984242 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.9544381E-05 (-0.3176255E-07) number of electron 184.0000104 magnetization augmentation part 6.1442810 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14601.14515048 -Hartree energ DENC = -20958.04062576 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.36743696 PAW double counting = 18970.78754006 -18826.33060570 entropy T*S EENTRO = 0.05076002 eigenvalues EBANDS = -2133.55429374 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.33293207 eV energy without entropy = -383.38369210 energy(sigma->0) = -383.34985208 -------------------------------------------------------------------------------------------------------- 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 -57.5404 2 -57.3940 3 -57.9435 4 -57.6592 5 -57.5299 6 -58.0508 7 -93.0276 8 -93.4750 9 -92.9836 10 -92.7518 11 -92.8020 12 -93.1428 13 -93.6107 14 -93.1836 15 -92.7937 16 -92.8923 17 -79.3374 18 -79.6524 19 -80.3978 20 -80.2147 21 -79.6024 22 -79.8650 23 -80.5185 24 -80.2749 25 -71.9756 26 -72.2715 27 -72.1358 28 -71.9986 29 -72.2036 30 -72.3428 31 -41.6720 32 -41.5729 33 -43.4143 34 -41.1945 35 -41.1506 36 -41.2513 37 -41.7425 38 -41.7775 39 -41.7073 40 -44.6969 41 -44.6566 42 -39.6672 43 -39.7445 44 -39.7057 45 -39.7849 46 -39.6891 47 -39.8373 48 -42.9521 49 -42.9409 50 -42.8216 51 -42.7405 52 -41.8295 53 -41.7227 54 -43.6393 55 -41.4121 56 -41.4093 57 -41.5034 58 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-5.8415 2.00012 89 -5.4596 2.06972 90 -5.4276 2.05120 91 -5.3875 1.98215 92 -5.3604 1.89679 93 -0.8321 -0.00000 94 -0.7478 -0.00000 95 -0.3954 -0.00000 96 -0.3206 -0.00000 97 -0.2051 -0.00000 98 -0.1087 -0.00000 99 -0.0360 -0.00000 100 -0.0202 -0.00000 101 0.1582 0.00000 102 0.2438 0.00000 103 0.2513 0.00000 104 0.3328 0.00000 105 0.3892 0.00000 106 0.4011 0.00000 107 0.5098 0.00000 108 0.5297 0.00000 109 0.5430 0.00000 110 0.6156 0.00000 111 0.6246 0.00000 112 0.6708 0.00000 113 0.6911 0.00000 114 0.7089 0.00000 115 0.7614 0.00000 116 0.7901 0.00000 117 0.8043 0.00000 118 0.8248 0.00000 119 0.8455 0.00000 120 0.8692 0.00000 121 0.9068 0.00000 122 0.9209 0.00000 123 0.9594 0.00000 124 1.0520 0.00000 125 1.0717 0.00000 126 1.0801 0.00000 127 1.1043 0.00000 128 1.1152 0.00000 129 1.1565 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 10.177 13.533 0.001 0.003 -0.001 -0.004 -0.010 0.003 13.533 17.995 0.002 0.004 -0.001 -0.005 -0.014 0.004 0.001 0.002 -4.314 0.001 -0.003 8.441 -0.003 0.005 0.003 0.004 0.001 -4.311 0.001 -0.003 8.437 -0.002 -0.001 -0.001 -0.003 0.001 -4.308 0.005 -0.002 8.430 -0.004 -0.005 8.441 -0.003 0.005 -18.653 0.005 -0.010 -0.010 -0.014 -0.003 8.437 -0.002 0.005 -18.644 0.003 0.003 0.004 0.005 -0.002 8.430 -0.010 0.003 -18.631 total augmentation occupancy for first ion, spin component: 1 7.267 -3.081 0.098 0.199 -0.037 0.015 0.031 -0.006 -3.081 1.334 -0.074 -0.158 0.035 -0.008 -0.017 0.004 0.098 -0.074 1.591 -0.000 -0.006 0.137 -0.003 0.005 0.199 -0.158 -0.000 1.588 0.003 -0.003 0.131 -0.002 -0.037 0.035 -0.006 0.003 1.605 0.005 -0.002 0.125 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 0.125 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 4881.96030 4167.01704 5552.15514 635.68375 -465.91370 1283.93188 Hartree 6863.47658 6289.22192 7805.34224 556.08943 -399.48249 1252.11247 E(xc) -723.94233 -724.28978 -724.12127 0.20605 -0.30493 -0.16381 Local -13733.29152-12445.49765-15328.39962 -1188.22747 845.70871 -2540.93469 n-local -65.90269 -62.01669 -63.77759 -0.80394 0.54421 -1.49949 augment 10.85935 10.19208 9.98984 -0.27772 1.38110 0.00741 Kinetic 2746.19892 2742.64757 2724.01652 -2.27574 18.20402 7.52537 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -7.8786496 -9.9627565 -12.0319980 0.3943631 0.1369236 0.9791401 in kB -1.4025549 -1.7735670 -2.1419327 0.0702044 0.0243751 0.1743062 external PRESSURE = -1.7726848 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 ----------------------------------------------------------------------------------------------- 0.997E+02 -.317E+02 -.106E+03 -.986E+02 0.303E+02 0.103E+03 -.111E+01 0.133E+01 0.332E+01 0.389E-04 -.272E-04 0.531E-04 0.589E+02 0.183E+03 0.266E+02 -.585E+02 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-.273E+02 -.587E+02 -.562E+02 0.286E+02 0.664E+02 0.582E+02 -.115E+01 -.721E+01 -.178E+01 -.263E-04 -.111E-03 -.268E-04 -.768E+02 0.592E+02 -.458E+02 0.834E+02 -.641E+02 0.476E+02 -.593E+01 0.450E+01 -.162E+01 -.978E-04 0.807E-04 -.288E-04 -.709E+02 0.119E+02 0.645E+02 0.760E+02 -.103E+02 -.691E+02 -.517E+01 -.152E+01 0.470E+01 0.162E-03 0.742E-04 -.117E-03 -.352E+02 0.832E+02 -.319E+02 0.370E+02 -.882E+02 0.358E+02 -.190E+01 0.527E+01 -.413E+01 0.607E-04 -.128E-03 0.147E-03 ----------------------------------------------------------------------------------------------- 0.327E+02 -.530E+02 -.345E+02 0.369E-12 0.171E-12 0.462E-12 -.327E+02 0.530E+02 0.345E+02 -.438E-04 0.971E-04 0.170E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.40941 10.54432 4.84565 0.009779 -0.012811 0.026306 7.96473 7.93299 4.12690 -0.010343 0.018189 -0.005120 4.06339 9.11548 3.37136 -0.020602 -0.019924 -0.007745 19.48991 12.79770 7.33570 -0.008852 -0.029302 -0.025371 16.66052 11.64021 7.53033 -0.012588 -0.155893 -0.004009 17.90510 15.51859 7.33272 0.047530 -0.028712 -0.015235 8.02289 9.79775 4.22498 0.034300 0.002758 -0.018098 5.00884 10.70925 3.63607 0.017107 -0.015497 0.014716 10.75713 10.79175 5.36814 -0.110684 -0.011416 -0.088802 13.36689 9.47028 5.27555 0.017838 0.203606 0.146333 11.19233 8.43647 7.23800 -0.120477 -0.035187 -0.066268 18.29691 11.52277 6.67589 0.074028 0.071391 0.084807 19.34555 14.52014 6.65481 0.116962 0.132359 0.081326 19.13480 8.44478 6.57586 -0.036272 -0.087221 -0.329696 17.18054 6.42163 5.51523 -0.289525 -0.146767 -0.440098 17.01744 7.33269 8.43327 0.349217 -0.082024 0.060930 8.39925 10.43419 2.74401 0.061387 -0.044517 0.082365 9.21016 10.22245 5.29486 -0.104586 -0.000169 -0.012546 5.73589 11.23773 2.22331 -0.063934 0.060390 -0.091453 3.94663 11.92067 4.05864 -0.091152 0.033583 0.025887 18.07606 11.68842 5.04784 0.021076 0.014145 -0.153775 18.85555 10.00856 6.98439 0.079387 -0.064624 0.077647 19.20262 14.29567 5.00219 0.019608 -0.040653 -0.004459 20.76998 15.36445 6.88306 -0.106239 -0.073587 -0.125406 11.77482 9.51077 5.97700 0.015749 -0.071432 -0.017590 10.31812 9.19583 8.52205 0.132239 0.052993 0.011464 13.84056 11.14517 5.21967 0.030813 -0.206940 0.613097 17.76277 7.39810 6.82266 0.157913 0.387070 0.658655 18.09888 7.71405 9.73237 -1.043345 -0.186904 -0.624480 18.20887 5.15946 4.93245 0.214221 -0.302564 0.208923 6.06235 9.97473 5.72514 -0.002049 0.006577 0.002082 6.65054 11.56068 5.20573 -0.009349 -0.006819 -0.010175 7.64632 10.86408 2.29124 -0.064354 0.021378 -0.033474 7.80592 7.46834 5.11075 -0.006184 0.000167 0.021949 8.91454 7.54994 3.72455 0.007397 -0.003012 -0.004882 7.16098 7.59954 3.45277 -0.000633 -0.012941 -0.002019 3.26760 9.24606 2.62164 0.000369 -0.013129 -0.001751 3.59387 8.76740 4.30550 0.004323 0.002763 -0.009042 4.72747 8.31172 3.01846 -0.004150 0.015096 0.000465 5.17284 11.69778 1.57742 0.064458 -0.051509 0.072949 3.09413 11.66705 4.44506 0.035763 0.002945 -0.016312 11.24638 11.18714 4.02383 -0.064251 0.012623 -0.058169 10.73581 11.96335 6.29135 0.014319 -0.002054 0.019878 14.16512 8.52457 6.11831 0.070193 0.000460 -0.009876 13.45805 9.02424 3.85780 -0.107736 -0.110216 -0.078043 10.24681 7.44591 6.63804 0.035953 0.019788 0.063172 12.38511 7.75876 7.81935 -0.003602 0.015480 0.001845 9.37331 9.53070 8.35041 -0.046582 -0.006330 -0.021123 10.79644 9.81621 9.17568 -0.022528 -0.072182 -0.064112 14.70784 11.32598 4.72394 0.232738 0.228500 -0.199799 13.88864 11.58944 6.14717 0.063010 -0.044874 -0.324193 19.31612 12.81348 8.42448 0.165665 0.064371 0.054325 20.52085 12.45005 7.15776 0.043860 0.053201 0.044821 18.48230 12.49165 4.65955 -0.051676 -0.001647 0.061706 16.66813 11.51743 8.62453 0.100995 -0.008850 -0.113350 16.14005 10.78338 7.08632 -0.507417 -0.031723 0.107662 16.13810 12.56722 7.27337 -0.168062 0.068073 -0.024232 17.87919 16.52808 6.89067 0.017889 -0.038363 0.006960 17.96594 15.63265 8.42724 0.013591 -0.007210 -0.023550 16.94098 15.03764 7.10678 0.027988 -0.015740 -0.005919 19.44097 15.03627 4.42395 0.006698 0.041258 -0.020938 20.77406 16.04833 7.56628 0.015164 0.113143 0.082749 19.46970 8.34646 5.11120 -0.003555 -0.005479 0.158168 20.30901 8.03840 7.38987 0.043973 -0.086157 0.054355 15.92204 5.78110 6.00767 0.061291 0.031292 -0.012342 16.93165 7.27949 4.31575 0.004853 -0.046812 0.063227 15.90138 8.31144 8.54661 -0.022702 0.044751 -0.027596 16.51120 5.93763 8.60746 0.020317 0.048426 0.000188 18.26410 8.67677 9.96079 0.178964 0.522864 0.183333 18.88415 7.13056 9.93451 0.653910 -0.381508 0.187694 18.95492 5.38117 4.27463 -0.053518 0.005976 0.021349 18.49888 4.39094 5.54862 -0.125888 0.267083 -0.210284 ----------------------------------------------------------------------------------- total drift: 0.009240 -0.014842 -0.001494 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.3329320749 eV energy without entropy= -383.3836920974 energy(sigma->0) = -383.34985208 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.672 1.494 0.013 2.179 2 0.672 1.505 0.017 2.194 3 0.672 1.504 0.017 2.193 4 0.672 1.500 0.013 2.186 5 0.673 1.516 0.017 2.207 6 0.671 1.501 0.017 2.189 7 0.667 0.960 0.333 1.959 8 0.673 0.961 0.320 1.953 9 0.679 0.964 0.268 1.911 10 0.682 0.986 0.235 1.903 11 0.679 0.979 0.233 1.891 12 0.668 0.975 0.346 1.989 13 0.672 0.957 0.316 1.945 14 0.673 0.963 0.274 1.909 15 0.679 0.986 0.242 1.906 16 0.679 0.971 0.228 1.878 17 1.243 2.950 0.010 4.204 18 1.236 2.971 0.005 4.212 19 1.242 2.952 0.010 4.203 20 1.245 2.945 0.010 4.200 21 1.243 2.951 0.010 4.205 22 1.234 2.982 0.004 4.220 23 1.242 2.954 0.010 4.205 24 1.245 2.943 0.011 4.199 25 0.974 2.198 0.006 3.178 26 0.964 2.230 0.014 3.208 27 0.976 2.211 0.015 3.201 28 0.975 2.194 0.006 3.175 29 0.960 2.255 0.014 3.230 30 0.965 2.224 0.014 3.203 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 33 0.149 0.006 0.000 0.155 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 36 0.162 0.002 0.000 0.164 37 0.161 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 0.153 0.006 0.000 0.160 41 0.155 0.006 0.000 0.161 42 0.152 0.001 0.000 0.152 43 0.152 0.001 0.000 0.153 44 0.151 0.001 0.000 0.152 45 0.152 0.001 0.000 0.152 46 0.152 0.001 0.000 0.152 47 0.151 0.001 0.000 0.152 48 0.161 0.004 0.000 0.165 49 0.160 0.004 0.000 0.165 50 0.162 0.004 0.000 0.166 51 0.159 0.004 0.000 0.163 52 0.159 0.002 0.000 0.162 53 0.159 0.002 0.000 0.161 54 0.148 0.006 0.000 0.154 55 0.161 0.002 0.000 0.163 56 0.162 0.002 0.000 0.164 57 0.163 0.002 0.000 0.165 58 0.161 0.002 0.000 0.163 59 0.161 0.002 0.000 0.163 60 0.161 0.002 0.000 0.163 61 0.154 0.006 0.000 0.161 62 0.156 0.006 0.000 0.162 63 0.151 0.001 0.000 0.151 64 0.153 0.001 0.000 0.154 65 0.151 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 0.151 0.001 0.000 0.152 69 0.164 0.004 0.000 0.169 70 0.166 0.004 0.000 0.170 71 0.160 0.004 0.000 0.165 72 0.159 0.004 0.000 0.163 -------------------------------------------------- tot 33.13 55.79 3.04 91.95 total amount of memory used by VASP MPI-rank0 563002. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7970. 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): 685.552 User time (sec): 619.132 System time (sec): 66.419 Elapsed time (sec): 687.885 Maximum memory used (kb): 1305340. Average memory used (kb): N/A Minor page faults: 394811 Major page faults: 0 Voluntary context switches: 12027