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 01:06:08 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.77 1.11 0.73 0.75 0.32 POTCAR: PAW_PBE C 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE C 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.30 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06 0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06 1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06 1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE C 08Apr2002 : energy of atom 1 EATOM= -147.1560 kinetic energy error for atom= 0.0288 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 5 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.362 0.526 0.424- 32 1.10 31 1.10 8 1.85 7 1.88 2 0.375 0.417 0.570- 35 1.10 34 1.10 36 1.10 7 1.87 3 0.465 0.515 0.411- 39 1.09 38 1.09 37 1.09 8 1.84 4 0.580 0.357 0.308- 53 1.10 52 1.10 13 1.86 12 1.88 5 0.518 0.394 0.465- 55 1.08 56 1.09 57 1.09 12 1.84 6 0.503 0.257 0.267- 60 1.10 58 1.10 59 1.10 13 1.87 7 0.343 0.492 0.535- 18 1.65 17 1.65 2 1.87 1 1.88 8 0.416 0.571 0.419- 20 1.66 19 1.67 3 1.84 1 1.85 9 0.238 0.476 0.557- 43 1.49 42 1.49 18 1.64 25 1.75 10 0.182 0.393 0.681- 44 1.49 45 1.49 27 1.73 25 1.75 11 0.234 0.327 0.525- 47 1.49 46 1.49 26 1.72 25 1.76 12 0.576 0.389 0.426- 21 1.64 22 1.65 5 1.84 4 1.88 13 0.564 0.268 0.290- 24 1.67 23 1.68 4 1.86 6 1.87 14 0.641 0.510 0.459- 64 1.49 63 1.50 22 1.65 28 1.74 15 0.632 0.619 0.596- 66 1.49 65 1.49 30 1.72 28 1.75 16 0.602 0.645 0.407- 68 1.49 67 1.50 29 1.72 28 1.76 17 0.347 0.553 0.610- 33 0.98 7 1.65 18 0.290 0.470 0.527- 9 1.64 7 1.65 19 0.419 0.612 0.515- 40 0.97 8 1.67 20 0.417 0.620 0.330- 41 0.97 8 1.66 21 0.605 0.341 0.494- 54 0.98 12 1.64 22 0.597 0.466 0.430- 14 1.65 12 1.65 23 0.579 0.229 0.385- 61 0.97 13 1.68 24 0.593 0.231 0.210- 62 0.97 13 1.67 25 0.218 0.397 0.589- 9 1.75 10 1.75 11 1.76 26 0.235 0.340 0.411- 48 1.02 49 1.02 11 1.72 27 0.135 0.441 0.673- 50 1.02 51 1.02 10 1.73 28 0.626 0.591 0.486- 14 1.74 15 1.75 16 1.76 29 0.613 0.626 0.297- 69 1.02 70 1.02 16 1.72 30 0.685 0.639 0.633- 71 1.02 72 1.02 15 1.72 31 0.362 0.485 0.374- 1 1.10 32 0.337 0.563 0.402- 1 1.10 33 0.370 0.585 0.597- 17 0.98 34 0.372 0.376 0.522- 2 1.10 35 0.362 0.398 0.634- 2 1.10 36 0.411 0.428 0.578- 2 1.10 37 0.498 0.538 0.413- 3 1.09 38 0.464 0.483 0.353- 3 1.09 39 0.464 0.483 0.470- 3 1.09 40 0.444 0.641 0.525- 19 0.97 41 0.446 0.627 0.303- 20 0.97 42 0.232 0.522 0.635- 9 1.49 43 0.213 0.503 0.480- 9 1.49 44 0.170 0.321 0.689- 10 1.49 45 0.205 0.417 0.762- 10 1.49 46 0.280 0.306 0.550- 11 1.49 47 0.201 0.274 0.545- 11 1.49 48 0.262 0.364 0.383- 26 1.02 49 0.207 0.350 0.377- 26 1.02 50 0.135 0.489 0.697- 27 1.02 51 0.112 0.435 0.624- 27 1.02 52 0.560 0.389 0.262- 4 1.10 53 0.615 0.362 0.289- 4 1.10 54 0.602 0.294 0.476- 21 0.98 55 0.501 0.424 0.416- 5 1.08 56 0.515 0.420 0.528- 5 1.09 57 0.499 0.347 0.465- 5 1.09 58 0.493 0.204 0.262- 6 1.10 59 0.493 0.282 0.203- 6 1.10 60 0.482 0.280 0.320- 6 1.10 61 0.582 0.181 0.382- 23 0.97 62 0.580 0.227 0.152- 24 0.97 63 0.663 0.482 0.540- 14 1.50 64 0.673 0.510 0.382- 14 1.49 65 0.605 0.681 0.603- 15 1.49 66 0.616 0.566 0.658- 15 1.49 67 0.552 0.644 0.415- 16 1.50 68 0.619 0.714 0.425- 16 1.49 69 0.597 0.588 0.267- 29 1.02 70 0.644 0.630 0.273- 29 1.02 71 0.706 0.602 0.651- 30 1.02 72 0.702 0.678 0.605- 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) 0.362230490 0.525607680 0.423581240 0.375008270 0.416557820 0.569979830 0.464779560 0.515207560 0.411266880 0.579596530 0.357167200 0.308256470 0.518284710 0.393530980 0.464897130 0.502710830 0.257480180 0.266788740 0.343329260 0.492490600 0.534604980 0.416066620 0.570726630 0.418536150 0.238089620 0.476094780 0.557247530 0.182441410 0.393092940 0.680578070 0.234081720 0.327347410 0.524684010 0.576194840 0.389356090 0.425660330 0.563620440 0.268108870 0.290423650 0.641026990 0.510388570 0.458913350 0.632141120 0.619333640 0.596341940 0.601711980 0.645313340 0.407041160 0.346648900 0.552727690 0.609840410 0.290437570 0.470375560 0.526650380 0.419051980 0.612373920 0.515173180 0.417255270 0.620129240 0.330049510 0.604676600 0.341098080 0.493744100 0.597165190 0.465599890 0.430245440 0.578910820 0.229424280 0.384653940 0.593308970 0.231185790 0.210498930 0.218482090 0.397375550 0.588713960 0.235302440 0.339680010 0.411066920 0.134899580 0.441376190 0.673424030 0.625609000 0.591478460 0.486253830 0.612836830 0.625979060 0.297370210 0.684916450 0.639172110 0.632891180 0.362000240 0.485169820 0.373507520 0.337352570 0.562560080 0.401544470 0.370396660 0.584929540 0.596786850 0.371672200 0.375528450 0.521523730 0.362350110 0.398467180 0.634494020 0.410727080 0.427506380 0.578302390 0.497693020 0.538318030 0.412700650 0.463720110 0.482601160 0.353236260 0.463969340 0.483246730 0.469769920 0.444484990 0.641445370 0.524633000 0.446267580 0.627467770 0.303062470 0.232354560 0.521781280 0.635227270 0.212621200 0.502698190 0.479529020 0.169577430 0.321401570 0.688709140 0.205493670 0.417449980 0.762441950 0.279995610 0.305721520 0.549630290 0.200940740 0.274003180 0.545044960 0.261719460 0.363784040 0.383204570 0.206811490 0.350456080 0.377151460 0.134743430 0.488996930 0.697127480 0.112253060 0.435452460 0.623590940 0.560145690 0.388941480 0.262319610 0.614881670 0.362326240 0.288646110 0.601958540 0.294263310 0.475988500 0.501043180 0.423820740 0.416120620 0.514880880 0.419689520 0.528444440 0.499083840 0.347134000 0.465493770 0.493379330 0.204370100 0.262169330 0.493439170 0.281602410 0.203399260 0.482298250 0.280312670 0.319597630 0.581596810 0.181056320 0.382431200 0.580106860 0.227067260 0.151774130 0.663178320 0.481799860 0.539731030 0.672852280 0.510197840 0.382332060 0.604593830 0.681366330 0.602966420 0.615760860 0.566380600 0.657950160 0.551909460 0.644450870 0.414587340 0.618682730 0.714228220 0.425042300 0.596505540 0.587631430 0.267296300 0.644389890 0.629594170 0.273118150 0.706296020 0.601864790 0.650582150 0.701888220 0.678262270 0.605499980 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) 0.36223049 0.52560768 0.42358124 0.37500827 0.41655782 0.56997983 0.46477956 0.51520756 0.41126688 0.57959653 0.35716720 0.30825647 0.51828471 0.39353098 0.46489713 0.50271083 0.25748018 0.26678874 0.34332926 0.49249060 0.53460498 0.41606662 0.57072663 0.41853615 0.23808962 0.47609478 0.55724753 0.18244141 0.39309294 0.68057807 0.23408172 0.32734741 0.52468401 0.57619484 0.38935609 0.42566033 0.56362044 0.26810887 0.29042365 0.64102699 0.51038857 0.45891335 0.63214112 0.61933364 0.59634194 0.60171198 0.64531334 0.40704116 0.34664890 0.55272769 0.60984041 0.29043757 0.47037556 0.52665038 0.41905198 0.61237392 0.51517318 0.41725527 0.62012924 0.33004951 0.60467660 0.34109808 0.49374410 0.59716519 0.46559989 0.43024544 0.57891082 0.22942428 0.38465394 0.59330897 0.23118579 0.21049893 0.21848209 0.39737555 0.58871396 0.23530244 0.33968001 0.41106692 0.13489958 0.44137619 0.67342403 0.62560900 0.59147846 0.48625383 0.61283683 0.62597906 0.29737021 0.68491645 0.63917211 0.63289118 0.36200024 0.48516982 0.37350752 0.33735257 0.56256008 0.40154447 0.37039666 0.58492954 0.59678685 0.37167220 0.37552845 0.52152373 0.36235011 0.39846718 0.63449402 0.41072708 0.42750638 0.57830239 0.49769302 0.53831803 0.41270065 0.46372011 0.48260116 0.35323626 0.46396934 0.48324673 0.46976992 0.44448499 0.64144537 0.52463300 0.44626758 0.62746777 0.30306247 0.23235456 0.52178128 0.63522727 0.21262120 0.50269819 0.47952902 0.16957743 0.32140157 0.68870914 0.20549367 0.41744998 0.76244195 0.27999561 0.30572152 0.54963029 0.20094074 0.27400318 0.54504496 0.26171946 0.36378404 0.38320457 0.20681149 0.35045608 0.37715146 0.13474343 0.48899693 0.69712748 0.11225306 0.43545246 0.62359094 0.56014569 0.38894148 0.26231961 0.61488167 0.36232624 0.28864611 0.60195854 0.29426331 0.47598850 0.50104318 0.42382074 0.41612062 0.51488088 0.41968952 0.52844444 0.49908384 0.34713400 0.46549377 0.49337933 0.20437010 0.26216933 0.49343917 0.28160241 0.20339926 0.48229825 0.28031267 0.31959763 0.58159681 0.18105632 0.38243120 0.58010686 0.22706726 0.15177413 0.66317832 0.48179986 0.53973103 0.67285228 0.51019784 0.38233206 0.60459383 0.68136633 0.60296642 0.61576086 0.56638060 0.65795016 0.55190946 0.64445087 0.41458734 0.61868273 0.71422822 0.42504230 0.59650554 0.58763143 0.26729630 0.64438989 0.62959417 0.27311815 0.70629602 0.60186479 0.65058215 0.70188822 0.67826227 0.60549998 position of ions in cartesian coordinates (Angst): 10.86691470 10.51215360 6.35371860 11.25024810 8.33115640 8.54969745 13.94338680 10.30415120 6.16900320 17.38789590 7.14334400 4.62384705 15.54854130 7.87061960 6.97345695 15.08132490 5.14960360 4.00183110 10.29987780 9.84981200 8.01907470 12.48199860 11.41453260 6.27804225 7.14268860 9.52189560 8.35871295 5.47324230 7.86185880 10.20867105 7.02245160 6.54694820 7.87026015 17.28584520 7.78712180 6.38490495 16.90861320 5.36217740 4.35635475 19.23080970 10.20777140 6.88370025 18.96423360 12.38667280 8.94512910 18.05135940 12.90626680 6.10561740 10.39946700 11.05455380 9.14760615 8.71312710 9.40751120 7.89975570 12.57155940 12.24747840 7.72759770 12.51765810 12.40258480 4.95074265 18.14029800 6.82196160 7.40616150 17.91495570 9.31199780 6.45368160 17.36732460 4.58848560 5.76980910 17.79926910 4.62371580 3.15748395 6.55446270 7.94751100 8.83070940 7.05907320 6.79360020 6.16600380 4.04698740 8.82752380 10.10136045 18.76827000 11.82956920 7.29380745 18.38510490 12.51958120 4.46055315 20.54749350 12.78344220 9.49336770 10.86000720 9.70339640 5.60261280 10.12057710 11.25120160 6.02316705 11.11189980 11.69859080 8.95180275 11.15016600 7.51056900 7.82285595 10.87050330 7.96934360 9.51741030 12.32181240 8.55012760 8.67453585 14.93079060 10.76636060 6.19050975 13.91160330 9.65202320 5.29854390 13.91908020 9.66493460 7.04654880 13.33454970 12.82890740 7.86949500 13.38802740 12.54935540 4.54593705 6.97063680 10.43562560 9.52840905 6.37863600 10.05396380 7.19293530 5.08732290 6.42803140 10.33063710 6.16481010 8.34899960 11.43662925 8.39986830 6.11443040 8.24445435 6.02822220 5.48006360 8.17567440 7.85158380 7.27568080 5.74806855 6.20434470 7.00912160 5.65727190 4.04230290 9.77993860 10.45691220 3.36759180 8.70904920 9.35386410 16.80437070 7.77882960 3.93479415 18.44645010 7.24652480 4.32969165 18.05875620 5.88526620 7.13982750 15.03129540 8.47641480 6.24180930 15.44642640 8.39379040 7.92666660 14.97251520 6.94268000 6.98240655 14.80137990 4.08740200 3.93253995 14.80317510 5.63204820 3.05098890 14.46894750 5.60625340 4.79396445 17.44790430 3.62112640 5.73646800 17.40320580 4.54134520 2.27661195 19.89534960 9.63599720 8.09596545 20.18556840 10.20395680 5.73498090 18.13781490 13.62732660 9.04449630 18.47282580 11.32761200 9.86925240 16.55728380 12.88901740 6.21881010 18.56048190 14.28456440 6.37563450 17.89516620 11.75262860 4.00944450 19.33169670 12.59188340 4.09677225 21.18888060 12.03729580 9.75873225 21.05664660 13.56524540 9.08249970 -------------------------------------------------------------------------------------------------------- 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 1508454. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7976. kBytes fftplans : 324100. kBytes grid : 807441. kBytes one-center: 221. kBytes wavefun : 338716. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 97 NGY = 65 NGZ = 49 (NGX =300 NGY =196 NGZ =160) gives a total of 308945 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 184.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2387 Maximum index for augmentation-charges 4253 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.085 Maximum number of real-space cells 2x 3x 4 Maximum number of reciprocal cells 4x 3x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 322 total energy-change (2. order) : 0.1511322E+04 (-0.4357527E+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 = 15749.29584590 -Hartree energ DENC = -21260.57545189 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.45799005 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.00395663 eigenvalues EBANDS = -1047.70261558 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1511.32176404 eV energy without entropy = 1511.32572067 energy(sigma->0) = 1511.32308292 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 420 total energy-change (2. order) :-0.1257822E+04 (-0.1179984E+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 = 15749.29584590 -Hartree energ DENC = -21260.57545189 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.45799005 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01770620 eigenvalues EBANDS = -2305.54623232 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 253.49981013 eV energy without entropy = 253.48210393 energy(sigma->0) = 253.49390806 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 356 total energy-change (2. order) :-0.6113016E+03 (-0.6068626E+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 = 15749.29584590 -Hartree energ DENC = -21260.57545189 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.45799005 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02317037 eigenvalues EBANDS = -2916.85326673 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -357.80176011 eV energy without entropy = -357.82493048 energy(sigma->0) = -357.80948357 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.7533510E+02 (-0.7499079E+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 = 15749.29584590 -Hartree energ DENC = -21260.57545189 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.45799005 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03041278 eigenvalues EBANDS = -2992.19560526 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.13685623 eV energy without entropy = -433.16726901 energy(sigma->0) = -433.14699382 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) :-0.1720780E+01 (-0.1717821E+01) number of electron 184.0000040 magnetization augmentation part 8.2967428 magnetization Broyden mixing: rms(total) = 0.42816E+01 rms(broyden)= 0.42790E+01 rms(prec ) = 0.44416E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15749.29584590 -Hartree energ DENC = -21260.57545189 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.45799005 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03052830 eigenvalues EBANDS = -2993.91650070 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.85763615 eV energy without entropy = -434.88816445 energy(sigma->0) = -434.86781225 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) : 0.4625060E+02 (-0.1498376E+02) number of electron 184.0000037 magnetization augmentation part 6.4058837 magnetization Broyden mixing: rms(total) = 0.20907E+01 rms(broyden)= 0.20899E+01 rms(prec ) = 0.21287E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1540 1.1540 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15749.29584590 -Hartree energ DENC = -21687.41038136 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.79056466 PAW double counting = 10168.27660258 -10022.81283397 entropy T*S EENTRO = 0.04220247 eigenvalues EBANDS = -2541.03074518 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.60703929 eV energy without entropy = -388.64924176 energy(sigma->0) = -388.62110678 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) : 0.3560098E+01 (-0.1263929E+01) number of electron 184.0000038 magnetization augmentation part 6.1115390 magnetization Broyden mixing: rms(total) = 0.10438E+01 rms(broyden)= 0.10435E+01 rms(prec ) = 0.10687E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2951 1.2951 1.2951 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15749.29584590 -Hartree energ DENC = -21829.13918839 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 458.05827798 PAW double counting = 15140.74759476 -14996.02718257 entropy T*S EENTRO = 0.04350782 eigenvalues EBANDS = -2403.26750216 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.04694106 eV energy without entropy = -385.09044887 energy(sigma->0) = -385.06144366 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.1423604E+01 (-0.2546432E+00) number of electron 184.0000039 magnetization augmentation part 6.2074249 magnetization Broyden mixing: rms(total) = 0.42643E+00 rms(broyden)= 0.42636E+00 rms(prec ) = 0.44469E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4738 2.2668 1.0772 1.0772 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15749.29584590 -Hartree energ DENC = -21900.33379135 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 462.05911618 PAW double counting = 17427.94072577 -17283.43910499 entropy T*S EENTRO = 0.02184147 eigenvalues EBANDS = -2334.40967606 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.62333748 eV energy without entropy = -383.64517895 energy(sigma->0) = -383.63061797 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.5566170E+00 (-0.6400667E-01) number of electron 184.0000039 magnetization augmentation part 6.1779498 magnetization Broyden mixing: rms(total) = 0.10471E+00 rms(broyden)= 0.10457E+00 rms(prec ) = 0.12451E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3665 2.2964 1.1736 0.9981 0.9981 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15749.29584590 -Hartree energ DENC = -21980.37531922 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.18794188 PAW double counting = 19103.48201059 -18959.28329224 entropy T*S EENTRO = 0.03367968 eigenvalues EBANDS = -2257.64929271 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.06672052 eV energy without entropy = -383.10040020 energy(sigma->0) = -383.07794708 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.4379391E-01 (-0.2940585E-01) number of electron 184.0000039 magnetization augmentation part 6.1668618 magnetization Broyden mixing: rms(total) = 0.77056E-01 rms(broyden)= 0.76945E-01 rms(prec ) = 0.92415E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2749 2.2360 1.4095 1.0346 1.0346 0.6601 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15749.29584590 -Hartree energ DENC = -21999.73724877 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.74033710 PAW double counting = 19184.19231827 -19039.95757408 entropy T*S EENTRO = 0.03202104 eigenvalues EBANDS = -2238.83033167 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.02292661 eV energy without entropy = -383.05494766 energy(sigma->0) = -383.03360030 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) : 0.2365453E-01 (-0.3270035E-02) number of electron 184.0000039 magnetization augmentation part 6.1646983 magnetization Broyden mixing: rms(total) = 0.59940E-01 rms(broyden)= 0.59898E-01 rms(prec ) = 0.74227E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2923 2.2901 1.3246 0.9109 0.9109 1.1587 1.1587 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15749.29584590 -Hartree energ DENC = -22011.62688270 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.95610245 PAW double counting = 19164.76880092 -19020.48293953 entropy T*S EENTRO = 0.03969572 eigenvalues EBANDS = -2227.19160044 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.99927209 eV energy without entropy = -383.03896780 energy(sigma->0) = -383.01250399 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 348 total energy-change (2. order) : 0.1394586E-01 (-0.7330963E-02) number of electron 184.0000039 magnetization augmentation part 6.1628610 magnetization Broyden mixing: rms(total) = 0.69759E-01 rms(broyden)= 0.69557E-01 rms(prec ) = 0.82653E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2970 2.2992 2.2992 1.1595 1.1595 0.9653 0.5981 0.5981 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15749.29584590 -Hartree energ DENC = -22025.08097333 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.23535340 PAW double counting = 19181.60714814 -19037.29002067 entropy T*S EENTRO = 0.03832112 eigenvalues EBANDS = -2214.03270638 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.98532622 eV energy without entropy = -383.02364734 energy(sigma->0) = -382.99809993 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) : 0.1439907E-01 (-0.7657252E-02) number of electron 184.0000039 magnetization augmentation part 6.1635593 magnetization Broyden mixing: rms(total) = 0.29750E-01 rms(broyden)= 0.29406E-01 rms(prec ) = 0.39760E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2721 2.5194 2.5194 1.1161 1.1161 0.9114 0.9114 0.5415 0.5415 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15749.29584590 -Hartree energ DENC = -22041.33507246 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.50069452 PAW double counting = 19153.36925889 -19008.99375182 entropy T*S EENTRO = 0.04029688 eigenvalues EBANDS = -2198.08990465 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.97092715 eV energy without entropy = -383.01122403 energy(sigma->0) = -382.98435945 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) :-0.9403147E-03 (-0.1784720E-02) number of electron 184.0000039 magnetization augmentation part 6.1615657 magnetization Broyden mixing: rms(total) = 0.24197E-01 rms(broyden)= 0.24131E-01 rms(prec ) = 0.32061E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2761 2.6871 2.6871 1.1425 1.1425 1.0590 0.8997 0.8997 0.4837 0.4837 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15749.29584590 -Hartree energ DENC = -22049.40262135 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.62572955 PAW double counting = 19143.69817889 -18999.31045439 entropy T*S EENTRO = 0.03866270 eigenvalues EBANDS = -2190.15891437 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.97186747 eV energy without entropy = -383.01053017 energy(sigma->0) = -382.98475504 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) :-0.7338069E-02 (-0.2026497E-02) number of electron 184.0000039 magnetization augmentation part 6.1598418 magnetization Broyden mixing: rms(total) = 0.31834E-01 rms(broyden)= 0.31719E-01 rms(prec ) = 0.37672E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2625 3.2072 2.5285 1.1520 1.1520 1.0282 1.0282 0.7977 0.7977 0.4669 0.4669 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15749.29584590 -Hartree energ DENC = -22058.42262463 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.73328121 PAW double counting = 19124.45500149 -18980.05406377 entropy T*S EENTRO = 0.04168106 eigenvalues EBANDS = -2181.27003240 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.97920554 eV energy without entropy = -383.02088659 energy(sigma->0) = -382.99309922 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.3498464E-02 (-0.7562223E-03) number of electron 184.0000039 magnetization augmentation part 6.1591639 magnetization Broyden mixing: rms(total) = 0.11689E-01 rms(broyden)= 0.11619E-01 rms(prec ) = 0.16833E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2908 3.4562 2.5017 1.3397 1.3397 1.0621 0.9544 0.9544 0.8359 0.8359 0.4594 0.4594 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15749.29584590 -Hartree energ DENC = -22064.00938850 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.79737675 PAW double counting = 19117.74025870 -18973.33372972 entropy T*S EENTRO = 0.03952502 eigenvalues EBANDS = -2175.75429776 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.98270400 eV energy without entropy = -383.02222902 energy(sigma->0) = -382.99587901 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 292 total energy-change (2. order) :-0.1216812E-01 (-0.2810427E-03) number of electron 184.0000039 magnetization augmentation part 6.1586645 magnetization Broyden mixing: rms(total) = 0.70116E-02 rms(broyden)= 0.69966E-02 rms(prec ) = 0.10765E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4123 4.4783 2.4824 2.2934 1.0049 1.0049 1.0873 1.0873 1.0503 0.7728 0.7728 0.4567 0.4567 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15749.29584590 -Hartree energ DENC = -22070.66620169 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.84671654 PAW double counting = 19110.71107159 -18966.30460771 entropy T*S EENTRO = 0.03934732 eigenvalues EBANDS = -2169.15874966 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.99487212 eV energy without entropy = -383.03421943 energy(sigma->0) = -383.00798789 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 292 total energy-change (2. order) :-0.1103749E-01 (-0.2146988E-03) number of electron 184.0000039 magnetization augmentation part 6.1584873 magnetization Broyden mixing: rms(total) = 0.50198E-02 rms(broyden)= 0.50021E-02 rms(prec ) = 0.68640E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5037 5.4172 2.5769 2.3704 1.4767 1.1456 1.1456 0.9792 0.9792 0.9977 0.7716 0.7716 0.4581 0.4581 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15749.29584590 -Hartree energ DENC = -22077.46330251 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.88676920 PAW double counting = 19102.21655565 -18957.80771319 entropy T*S EENTRO = 0.03915409 eigenvalues EBANDS = -2162.41492435 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.00590961 eV energy without entropy = -383.04506370 energy(sigma->0) = -383.01896097 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.8920789E-02 (-0.9434671E-04) number of electron 184.0000039 magnetization augmentation part 6.1589158 magnetization Broyden mixing: rms(total) = 0.53158E-02 rms(broyden)= 0.52921E-02 rms(prec ) = 0.63203E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5165 6.0346 2.5897 2.5897 1.3016 1.3016 1.2625 0.9439 0.9439 0.9490 0.9490 0.7239 0.7239 0.4588 0.4588 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15749.29584590 -Hartree energ DENC = -22080.12540070 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.88735750 PAW double counting = 19102.14391516 -18957.73329926 entropy T*S EENTRO = 0.03967993 eigenvalues EBANDS = -2159.76463453 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.01483040 eV energy without entropy = -383.05451033 energy(sigma->0) = -383.02805704 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.4642653E-02 (-0.2304194E-04) number of electron 184.0000039 magnetization augmentation part 6.1585951 magnetization Broyden mixing: rms(total) = 0.27296E-02 rms(broyden)= 0.27063E-02 rms(prec ) = 0.34525E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5978 6.7191 3.1330 2.4631 1.9471 1.2230 1.2230 1.0102 1.0102 0.9545 0.9545 0.8023 0.8023 0.8068 0.4591 0.4591 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15749.29584590 -Hartree energ DENC = -22081.07112465 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.88570322 PAW double counting = 19105.93755677 -18961.52706378 entropy T*S EENTRO = 0.03927008 eigenvalues EBANDS = -2158.82136619 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.01947305 eV energy without entropy = -383.05874313 energy(sigma->0) = -383.03256308 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 292 total energy-change (2. order) :-0.5193628E-02 (-0.3999902E-04) number of electron 184.0000039 magnetization augmentation part 6.1585854 magnetization Broyden mixing: rms(total) = 0.24209E-02 rms(broyden)= 0.24165E-02 rms(prec ) = 0.28001E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6211 7.2301 3.3915 2.3857 1.7556 1.7556 1.2254 0.9643 0.9643 1.0444 1.0444 0.8824 0.8824 0.7462 0.7462 0.4590 0.4590 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15749.29584590 -Hartree energ DENC = -22081.65907948 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.87644230 PAW double counting = 19110.42501251 -18966.01362266 entropy T*S EENTRO = 0.03933334 eigenvalues EBANDS = -2158.23030419 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.02466668 eV energy without entropy = -383.06400002 energy(sigma->0) = -383.03777780 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.1849793E-02 (-0.1408394E-04) number of electron 184.0000039 magnetization augmentation part 6.1585370 magnetization Broyden mixing: rms(total) = 0.96592E-03 rms(broyden)= 0.95858E-03 rms(prec ) = 0.12432E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6792 7.6735 3.8780 2.4297 2.4297 1.6017 1.2953 1.0024 1.0024 1.0872 1.0872 0.9147 0.9147 0.8245 0.7438 0.7438 0.4590 0.4590 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15749.29584590 -Hartree energ DENC = -22081.81196257 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.87272471 PAW double counting = 19111.11864689 -18966.70691667 entropy T*S EENTRO = 0.03940528 eigenvalues EBANDS = -2158.07596562 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.02651647 eV energy without entropy = -383.06592176 energy(sigma->0) = -383.03965157 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 284 total energy-change (2. order) :-0.1632627E-02 (-0.8794406E-05) number of electron 184.0000039 magnetization augmentation part 6.1584447 magnetization Broyden mixing: rms(total) = 0.71284E-03 rms(broyden)= 0.71135E-03 rms(prec ) = 0.85999E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7156 8.0279 4.4418 2.5540 2.5540 1.5286 1.5286 1.0063 1.0063 1.1109 1.0366 1.0366 0.9295 0.9295 0.8137 0.7293 0.7293 0.4590 0.4590 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15749.29584590 -Hartree energ DENC = -22081.87037120 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.86890845 PAW double counting = 19111.42567460 -18967.01373580 entropy T*S EENTRO = 0.03939145 eigenvalues EBANDS = -2158.01556810 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.02814910 eV energy without entropy = -383.06754055 energy(sigma->0) = -383.04127959 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 252 total energy-change (2. order) :-0.5536228E-03 (-0.2162412E-05) number of electron 184.0000039 magnetization augmentation part 6.1584045 magnetization Broyden mixing: rms(total) = 0.45385E-03 rms(broyden)= 0.45357E-03 rms(prec ) = 0.55004E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7387 8.2414 4.7146 2.6495 2.6495 1.7415 1.7415 1.0015 1.0015 1.1452 1.1452 1.0967 0.9197 0.9197 0.8394 0.8394 0.7355 0.7355 0.4590 0.4590 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15749.29584590 -Hartree energ DENC = -22081.91287620 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.86848078 PAW double counting = 19111.22711153 -18966.81531056 entropy T*S EENTRO = 0.03940171 eigenvalues EBANDS = -2157.97306147 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.02870272 eV energy without entropy = -383.06810443 energy(sigma->0) = -383.04183663 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 220 total energy-change (2. order) :-0.3110988E-03 (-0.9713608E-06) number of electron 184.0000039 magnetization augmentation part 6.1584201 magnetization Broyden mixing: rms(total) = 0.34236E-03 rms(broyden)= 0.34220E-03 rms(prec ) = 0.40843E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7661 8.4422 5.1897 2.7936 2.5183 1.9457 1.9457 1.0265 1.0265 1.1799 1.1467 1.1467 0.9351 0.9351 0.9323 0.9323 0.8299 0.7391 0.7391 0.4590 0.4590 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15749.29584590 -Hartree energ DENC = -22081.92009772 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.86811147 PAW double counting = 19110.28108877 -18965.86937555 entropy T*S EENTRO = 0.03940785 eigenvalues EBANDS = -2157.96570015 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.02901382 eV energy without entropy = -383.06842167 energy(sigma->0) = -383.04214977 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1454686E-03 (-0.6848208E-06) number of electron 184.0000039 magnetization augmentation part 6.1584410 magnetization Broyden mixing: rms(total) = 0.18293E-03 rms(broyden)= 0.18209E-03 rms(prec ) = 0.22909E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7717 8.5855 5.2780 2.8362 2.4906 2.1568 2.1568 1.0466 1.0466 1.1202 1.1202 1.1843 1.1843 0.9416 0.9416 0.4590 0.4590 0.9341 0.9341 0.8547 0.7375 0.7375 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15749.29584590 -Hartree energ DENC = -22081.93047504 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.86830630 PAW double counting = 19110.20312002 -18965.79148927 entropy T*S EENTRO = 0.03939123 eigenvalues EBANDS = -2157.95556403 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.02915929 eV energy without entropy = -383.06855052 energy(sigma->0) = -383.04228970 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 204 total energy-change (2. order) :-0.8135982E-04 (-0.2760216E-06) number of electron 184.0000039 magnetization augmentation part 6.1584391 magnetization Broyden mixing: rms(total) = 0.16617E-03 rms(broyden)= 0.16608E-03 rms(prec ) = 0.19217E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8070 8.7748 5.6866 3.4380 2.3948 2.3948 1.8209 1.3788 1.3788 1.2799 1.2799 1.0269 1.0269 0.9446 0.9446 0.4590 0.4590 0.9561 0.9561 0.8361 0.8361 0.7403 0.7403 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15749.29584590 -Hartree energ DENC = -22081.93265031 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.86837097 PAW double counting = 19110.07491235 -18965.66330571 entropy T*S EENTRO = 0.03938870 eigenvalues EBANDS = -2157.95350815 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.02924065 eV energy without entropy = -383.06862935 energy(sigma->0) = -383.04237022 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 220 total energy-change (2. order) :-0.4511819E-04 (-0.2431708E-06) number of electron 184.0000039 magnetization augmentation part 6.1584268 magnetization Broyden mixing: rms(total) = 0.13299E-03 rms(broyden)= 0.13279E-03 rms(prec ) = 0.14858E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7939 8.8191 5.7822 3.5070 2.4468 2.4468 1.7831 1.7831 1.1077 1.1077 1.0372 1.0372 1.1735 1.1735 1.1406 0.4590 0.4590 0.9218 0.9218 0.9227 0.9227 0.8284 0.7392 0.7392 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15749.29584590 -Hartree energ DENC = -22081.93069180 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.86841203 PAW double counting = 19110.06060861 -18965.64897913 entropy T*S EENTRO = 0.03938353 eigenvalues EBANDS = -2157.95557051 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.02928577 eV energy without entropy = -383.06866930 energy(sigma->0) = -383.04241361 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 236 total energy-change (2. order) :-0.1316226E-04 (-0.6984196E-07) number of electron 184.0000039 magnetization augmentation part 6.1584289 magnetization Broyden mixing: rms(total) = 0.75687E-04 rms(broyden)= 0.75558E-04 rms(prec ) = 0.88201E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8374 8.8994 6.1560 4.0025 2.5629 2.5629 1.8919 1.8919 1.4176 1.4176 1.0231 1.0231 1.1582 1.1582 0.4590 0.4590 0.9449 0.9449 1.0521 0.9426 0.9426 0.8539 0.8539 0.7396 0.7396 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15749.29584590 -Hartree energ DENC = -22081.92758101 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.86831253 PAW double counting = 19110.11592571 -18965.70427969 entropy T*S EENTRO = 0.03938699 eigenvalues EBANDS = -2157.95861496 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.02929893 eV energy without entropy = -383.06868593 energy(sigma->0) = -383.04242793 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 212 total energy-change (2. order) :-0.1433935E-04 (-0.6928497E-07) number of electron 184.0000039 magnetization augmentation part 6.1584307 magnetization Broyden mixing: rms(total) = 0.51674E-04 rms(broyden)= 0.51605E-04 rms(prec ) = 0.59848E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8329 8.9536 6.3045 4.1819 2.6101 2.6101 1.9154 1.9154 1.3868 1.3868 1.1690 1.1690 1.0394 1.0394 1.2010 0.4590 0.4590 0.9438 0.9438 0.9944 0.9944 0.9119 0.9119 0.8418 0.7395 0.7395 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15749.29584590 -Hartree energ DENC = -22081.92535839 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.86828968 PAW double counting = 19110.14650463 -18965.73484585 entropy T*S EENTRO = 0.03938519 eigenvalues EBANDS = -2157.96084004 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.02931327 eV energy without entropy = -383.06869846 energy(sigma->0) = -383.04244167 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.6433367E-05 (-0.2649643E-07) number of electron 184.0000039 magnetization augmentation part 6.1584307 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15749.29584590 -Hartree energ DENC = -22081.92312684 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.86821724 PAW double counting = 19110.17611148 -18965.76444029 entropy T*S EENTRO = 0.03938781 eigenvalues EBANDS = -2157.96302060 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.02931970 eV energy without entropy = -383.06870751 energy(sigma->0) = -383.04244897 -------------------------------------------------------------------------------------------------------- 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 -57.6437 2 -57.5517 3 -57.7143 4 -57.7280 5 -57.3689 6 -58.0517 7 -93.2047 8 -93.3680 9 -93.3044 10 -93.0175 11 -92.9719 12 -93.1598 13 -93.6156 14 -93.3408 15 -93.0356 16 -93.2280 17 -79.4986 18 -79.9341 19 -80.4357 20 -80.1262 21 -79.5026 22 -79.9972 23 -80.5154 24 -80.2989 25 -72.1828 26 -72.3650 27 -72.5093 28 -72.1892 29 -72.6951 30 -72.3923 31 -41.7626 32 -41.7261 33 -43.5528 34 -41.3633 35 -41.3071 36 -41.3863 37 -41.7677 38 -41.8820 39 -41.7638 40 -44.7828 41 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----------------------------------------------------------------------------------- 10.86691 10.51215 6.35372 -0.070115 0.057295 -0.003653 11.25025 8.33116 8.54970 0.009009 -0.003551 -0.003760 13.94339 10.30415 6.16900 -0.137563 0.139350 0.192225 17.38790 7.14334 4.62385 0.092527 -0.027911 -0.050723 15.54854 7.87062 6.97346 -0.204549 -0.017253 -0.319401 15.08132 5.14960 4.00183 0.003221 0.006634 0.001038 10.29988 9.84981 8.01907 -0.027539 -0.002953 0.031281 12.48200 11.41453 6.27804 0.243294 -0.029620 -0.117353 7.14269 9.52190 8.35871 -0.001016 -0.030282 0.000169 5.47324 7.86186 10.20867 0.004178 -0.001233 -0.004635 7.02245 6.54695 7.87026 -0.010124 0.018001 -0.001786 17.28585 7.78712 6.38490 -0.022614 -0.160404 0.160362 16.90861 5.36218 4.35635 -0.006276 -0.039827 -0.006748 19.23081 10.20777 6.88370 0.054076 0.009931 0.074579 18.96423 12.38667 8.94513 0.048440 0.030259 0.110942 18.05136 12.90627 6.10562 0.008732 -0.018116 0.103241 10.39947 11.05455 9.14761 -0.010677 -0.003806 0.002545 8.71313 9.40751 7.89976 0.015785 0.003125 -0.000113 12.57156 12.24748 7.72760 -0.171324 0.197792 0.055539 12.51766 12.40258 4.95074 -0.220446 0.379816 -0.161339 18.14030 6.82196 7.40616 0.502131 -0.107730 0.032737 17.91496 9.31200 6.45368 0.043496 0.002356 0.005058 17.36732 4.58849 5.76981 0.001811 -0.010668 -0.010783 17.79927 4.62372 3.15748 0.004236 0.004465 -0.017001 6.55446 7.94751 8.83071 -0.001002 0.004444 -0.006460 7.05907 6.79360 6.16600 -0.004295 -0.004633 -0.002626 4.04699 8.82752 10.10136 0.003031 0.000666 0.001824 18.76827 11.82957 7.29381 -0.072810 0.023511 -0.199886 18.38510 12.51958 4.46055 0.009779 0.003988 0.023627 20.54749 12.78344 9.49337 0.056095 0.023517 -0.008649 10.86001 9.70340 5.60261 0.039086 0.052409 -0.000570 10.12058 11.25120 6.02317 -0.213595 0.015093 -0.033308 11.11190 11.69859 8.95180 0.004431 0.004963 0.009097 11.15017 7.51057 7.82286 0.000869 -0.000286 0.001179 10.87050 7.96934 9.51741 -0.002891 0.006402 -0.005117 12.32181 8.55013 8.67454 -0.004301 -0.001792 -0.005540 14.93079 10.76636 6.19051 0.203135 0.388143 -0.044208 13.91160 9.65202 5.29854 -0.165939 -0.133004 -0.375968 13.91908 9.66493 7.04655 -0.152908 -0.147710 0.275571 13.33455 12.82891 7.86950 0.014768 0.037967 0.018432 13.38803 12.54936 4.54594 -0.078834 0.012273 0.036268 6.97064 10.43563 9.52841 0.001109 0.002295 -0.001027 6.37864 10.05396 7.19294 -0.001667 0.002463 -0.006252 5.08732 6.42803 10.33064 0.000411 -0.006550 0.006071 6.16481 8.34900 11.43663 0.002713 0.005839 0.002609 8.39987 6.11443 8.24445 0.007809 -0.004676 -0.000767 6.02822 5.48006 8.17567 -0.005675 -0.008398 0.001250 7.85158 7.27568 5.74807 -0.003735 -0.000992 0.000724 6.20434 7.00912 5.65727 0.004433 -0.000367 0.003159 4.04230 9.77994 10.45691 -0.000597 -0.005118 -0.004624 3.36759 8.70905 9.35386 0.004706 0.000730 0.005841 16.80437 7.77883 3.93479 0.011023 0.012559 0.057703 18.44645 7.24652 4.32969 0.039834 -0.017995 -0.078670 18.05876 5.88527 7.13983 0.076240 -0.175508 0.040049 15.03130 8.47641 6.24181 -0.080099 0.093105 -0.231596 15.44643 8.39379 7.92667 0.057810 -0.076235 0.275076 14.97252 6.94268 6.98241 0.224206 -0.423771 0.253269 14.80138 4.08740 3.93254 0.009761 -0.002978 0.002366 14.80318 5.63205 3.05099 -0.003898 -0.001020 0.005609 14.46895 5.60625 4.79396 0.001661 -0.001084 0.002079 17.44790 3.62113 5.73647 0.004813 0.026550 -0.001179 17.40321 4.54135 2.27661 0.002423 0.001254 0.005809 19.89535 9.63600 8.09597 -0.031155 -0.001881 -0.046935 20.18557 10.20396 5.73498 -0.031218 -0.010438 0.003051 18.13781 13.62733 9.04450 -0.002730 0.003032 -0.017881 18.47283 11.32761 9.86925 -0.007476 -0.018575 0.007722 16.55728 12.88902 6.21881 0.015530 -0.001353 -0.002404 18.56048 14.28456 6.37563 -0.008930 -0.030944 -0.010854 17.89517 11.75263 4.00944 -0.052186 -0.046352 -0.034781 19.33170 12.59188 4.09677 0.049296 0.013333 -0.010813 21.18888 12.03730 9.75873 -0.037515 0.054571 -0.021631 21.05665 13.56525 9.08250 -0.030212 -0.063118 0.040942 ----------------------------------------------------------------------------------- total drift: 0.020547 -0.026410 -0.001889 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.0293197048 eV energy without entropy= -383.0687075136 energy(sigma->0) = -383.04244897 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.499 0.013 2.183 2 0.672 1.504 0.017 2.193 3 0.679 1.535 0.018 2.232 4 0.672 1.494 0.013 2.179 5 0.678 1.536 0.018 2.231 6 0.672 1.504 0.017 2.192 7 0.666 0.959 0.335 1.960 8 0.675 0.980 0.332 1.986 9 0.675 0.965 0.272 1.912 10 0.678 0.982 0.237 1.898 11 0.680 0.981 0.235 1.895 12 0.670 0.976 0.346 1.992 13 0.672 0.958 0.318 1.948 14 0.674 0.965 0.271 1.910 15 0.678 0.983 0.239 1.901 16 0.679 0.977 0.237 1.893 17 1.244 2.948 0.011 4.203 18 1.233 2.980 0.004 4.217 19 1.242 2.953 0.010 4.205 20 1.245 2.948 0.011 4.203 21 1.245 2.953 0.011 4.209 22 1.236 2.972 0.005 4.212 23 1.242 2.951 0.010 4.203 24 1.245 2.945 0.010 4.200 25 0.976 2.189 0.006 3.171 26 0.963 2.236 0.014 3.213 27 0.962 2.237 0.014 3.213 28 0.974 2.198 0.006 3.178 29 0.963 2.237 0.014 3.214 30 0.963 2.235 0.014 3.212 31 0.159 0.002 0.000 0.161 32 0.159 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 0.163 0.002 0.000 0.165 38 0.165 0.002 0.000 0.167 39 0.165 0.002 0.000 0.168 40 0.154 0.006 0.000 0.161 41 0.154 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 0.152 0.001 0.000 0.152 45 0.151 0.001 0.000 0.152 46 0.152 0.001 0.000 0.152 47 0.152 0.001 0.000 0.152 48 0.161 0.004 0.000 0.165 49 0.161 0.004 0.000 0.165 50 0.161 0.004 0.000 0.165 51 0.161 0.004 0.000 0.165 52 0.159 0.002 0.000 0.162 53 0.159 0.002 0.000 0.161 54 0.150 0.006 0.000 0.156 55 0.167 0.003 0.000 0.170 56 0.163 0.002 0.000 0.165 57 0.163 0.002 0.000 0.165 58 0.161 0.002 0.000 0.164 59 0.161 0.002 0.000 0.164 60 0.161 0.002 0.000 0.164 61 0.154 0.006 0.000 0.160 62 0.155 0.006 0.000 0.161 63 0.151 0.001 0.000 0.152 64 0.152 0.001 0.000 0.153 65 0.152 0.001 0.000 0.152 66 0.152 0.001 0.000 0.152 67 0.152 0.001 0.000 0.153 68 0.152 0.001 0.000 0.152 69 0.161 0.004 0.000 0.165 70 0.161 0.004 0.000 0.165 71 0.160 0.004 0.000 0.164 72 0.161 0.004 0.000 0.165 -------------------------------------------------- tot 33.14 55.89 3.07 92.09 total amount of memory used by VASP MPI-rank0 1508454. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7976. kBytes fftplans : 324100. kBytes grid : 807441. kBytes one-center: 221. kBytes wavefun : 338716. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 310.582 User time (sec): 306.398 System time (sec): 4.183 Elapsed time (sec): 310.684 Maximum memory used (kb): 2893624. Average memory used (kb): N/A Minor page faults: 240935 Major page faults: 0 Voluntary context switches: 3311