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 13:58:24 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 0.213 0.527 0.323- 31 1.10 32 1.11 8 1.86 7 1.88 2 0.265 0.397 0.275- 36 1.10 34 1.10 35 1.10 7 1.86 3 0.135 0.456 0.224- 37 1.10 39 1.10 38 1.10 8 1.87 4 0.648 0.640 0.490- 53 1.10 52 1.10 13 1.85 12 1.89 5 0.553 0.581 0.497- 56 1.09 55 1.09 57 1.10 12 1.87 6 0.597 0.776 0.489- 60 1.10 58 1.10 59 1.10 13 1.86 7 0.267 0.490 0.281- 18 1.65 17 1.65 2 1.86 1 1.88 8 0.167 0.536 0.242- 20 1.67 19 1.68 1 1.86 3 1.87 9 0.358 0.539 0.357- 43 1.49 42 1.50 18 1.66 25 1.75 10 0.446 0.473 0.354- 45 1.47 44 1.51 25 1.74 27 1.75 11 0.373 0.422 0.483- 47 1.48 46 1.49 26 1.71 25 1.77 12 0.609 0.575 0.444- 22 1.65 21 1.67 5 1.87 4 1.89 13 0.645 0.726 0.444- 24 1.66 23 1.67 4 1.85 6 1.86 14 0.638 0.422 0.439- 64 1.48 63 1.51 22 1.64 28 1.74 15 0.573 0.321 0.369- 65 1.50 66 1.52 30 1.71 28 1.71 16 0.567 0.367 0.562- 67 1.47 68 1.50 28 1.77 29 1.78 17 0.280 0.523 0.183- 33 0.98 7 1.65 18 0.306 0.511 0.353- 7 1.65 9 1.66 19 0.191 0.562 0.148- 40 0.96 8 1.68 20 0.131 0.596 0.270- 41 0.96 8 1.67 21 0.604 0.583 0.334- 54 0.99 12 1.67 22 0.629 0.500 0.466- 14 1.64 12 1.65 23 0.641 0.714 0.334- 61 0.97 13 1.67 24 0.692 0.768 0.459- 62 0.98 13 1.66 25 0.392 0.476 0.398- 10 1.74 9 1.75 11 1.77 26 0.344 0.460 0.567- 49 1.01 48 1.02 11 1.71 27 0.467 0.555 0.356- 51 1.01 50 1.04 10 1.75 28 0.592 0.370 0.455- 15 1.71 14 1.74 16 1.77 29 0.604 0.386 0.651- 69 0.96 70 0.97 16 1.78 30 0.607 0.259 0.330- 72 1.03 71 1.05 15 1.71 31 0.202 0.499 0.382- 1 1.10 32 0.221 0.578 0.347- 1 1.11 33 0.254 0.543 0.153- 17 0.98 34 0.260 0.374 0.340- 2 1.10 35 0.297 0.378 0.248- 2 1.10 36 0.239 0.380 0.230- 2 1.10 37 0.109 0.462 0.174- 3 1.10 38 0.120 0.438 0.287- 3 1.10 39 0.158 0.416 0.201- 3 1.10 40 0.173 0.585 0.105- 19 0.96 41 0.103 0.584 0.296- 20 0.96 42 0.374 0.560 0.267- 9 1.50 43 0.358 0.598 0.419- 9 1.49 44 0.473 0.424 0.410- 10 1.51 45 0.448 0.454 0.260- 10 1.47 46 0.341 0.372 0.442- 11 1.49 47 0.413 0.388 0.520- 11 1.48 48 0.312 0.476 0.556- 26 1.02 49 0.360 0.490 0.611- 26 1.01 50 0.492 0.571 0.314- 27 1.04 51 0.468 0.579 0.415- 27 1.01 52 0.645 0.641 0.563- 4 1.10 53 0.682 0.621 0.477- 4 1.10 54 0.617 0.626 0.311- 21 0.99 55 0.554 0.573 0.569- 5 1.09 56 0.532 0.541 0.470- 5 1.09 57 0.537 0.629 0.483- 5 1.10 58 0.596 0.826 0.460- 6 1.10 59 0.599 0.781 0.562- 6 1.10 60 0.565 0.751 0.474- 6 1.10 61 0.648 0.752 0.296- 23 0.97 62 0.693 0.803 0.505- 24 0.98 63 0.649 0.417 0.341- 14 1.51 64 0.677 0.401 0.492- 14 1.48 65 0.531 0.289 0.400- 15 1.50 66 0.564 0.364 0.288- 15 1.52 67 0.530 0.416 0.569- 16 1.47 68 0.551 0.297 0.574- 16 1.50 69 0.609 0.432 0.664- 29 0.96 70 0.629 0.357 0.662- 29 0.97 71 0.632 0.269 0.285- 30 1.05 72 0.617 0.220 0.371- 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) 0.213412330 0.527101860 0.323209500 0.265305110 0.396717820 0.274632990 0.135095640 0.455896260 0.224432510 0.648497750 0.640329820 0.489632040 0.552873950 0.580955870 0.497182300 0.597215040 0.775555850 0.489206950 0.266869310 0.489781720 0.281150440 0.166632560 0.535655190 0.242245390 0.357947480 0.539077560 0.357352200 0.446029070 0.473080860 0.354492680 0.372671450 0.421922260 0.482953130 0.609084210 0.574951250 0.443787850 0.644882120 0.726276560 0.443918700 0.638095900 0.421863170 0.438609280 0.573471790 0.320954670 0.369181090 0.567024320 0.367067990 0.561626700 0.279883720 0.522613670 0.183363290 0.306106370 0.510832250 0.352843840 0.191014050 0.561918520 0.147812060 0.131098840 0.596406670 0.269665700 0.603897860 0.583373020 0.333741770 0.628752090 0.499878960 0.465973580 0.640648620 0.714441360 0.334081080 0.692021420 0.767947800 0.458927510 0.392306770 0.475594380 0.398080920 0.344025030 0.460423170 0.566981070 0.466533070 0.554755790 0.355988930 0.592235580 0.369928690 0.454764420 0.603953440 0.386153130 0.650609080 0.607003060 0.258570440 0.330373790 0.201764840 0.498584910 0.381772460 0.221356460 0.578106130 0.346908800 0.254492670 0.543193440 0.152588660 0.260145710 0.373875380 0.340427870 0.297023190 0.377759790 0.248030020 0.238589860 0.379822590 0.229917710 0.108551090 0.462123780 0.174242490 0.119552660 0.438261960 0.286853340 0.157589140 0.416006260 0.200851940 0.172557590 0.584715190 0.104973270 0.102947730 0.583866250 0.295705830 0.374106420 0.559662660 0.266602860 0.357847200 0.597783090 0.418561520 0.472901080 0.424140510 0.409738760 0.448264290 0.453905090 0.259806560 0.341451360 0.372435230 0.442380750 0.412505160 0.388393160 0.520433640 0.312165240 0.476266840 0.556087690 0.360176190 0.490199390 0.610903590 0.491941660 0.570818990 0.314158300 0.468436470 0.579378090 0.414638150 0.644735680 0.641231820 0.562777320 0.682368410 0.621495370 0.477209470 0.616609320 0.625650760 0.311009630 0.554190070 0.573384960 0.569211140 0.531792570 0.541411300 0.470282230 0.536529440 0.629311900 0.483308970 0.596391260 0.825744880 0.459600610 0.599129330 0.781242350 0.562044380 0.565311320 0.751321610 0.473889740 0.648146880 0.751974470 0.295949880 0.692682920 0.802732910 0.505046740 0.649362260 0.416951810 0.340588730 0.677038860 0.400837050 0.492498370 0.531037790 0.289245450 0.400422800 0.564428960 0.363992050 0.287761680 0.530459050 0.415668740 0.569154010 0.550699480 0.296840830 0.574155620 0.609180260 0.432403680 0.664219780 0.629408670 0.357317680 0.662475360 0.632428940 0.269369730 0.284782070 0.616792430 0.219848260 0.371014620 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) 0.21341233 0.52710186 0.32320950 0.26530511 0.39671782 0.27463299 0.13509564 0.45589626 0.22443251 0.64849775 0.64032982 0.48963204 0.55287395 0.58095587 0.49718230 0.59721504 0.77555585 0.48920695 0.26686931 0.48978172 0.28115044 0.16663256 0.53565519 0.24224539 0.35794748 0.53907756 0.35735220 0.44602907 0.47308086 0.35449268 0.37267145 0.42192226 0.48295313 0.60908421 0.57495125 0.44378785 0.64488212 0.72627656 0.44391870 0.63809590 0.42186317 0.43860928 0.57347179 0.32095467 0.36918109 0.56702432 0.36706799 0.56162670 0.27988372 0.52261367 0.18336329 0.30610637 0.51083225 0.35284384 0.19101405 0.56191852 0.14781206 0.13109884 0.59640667 0.26966570 0.60389786 0.58337302 0.33374177 0.62875209 0.49987896 0.46597358 0.64064862 0.71444136 0.33408108 0.69202142 0.76794780 0.45892751 0.39230677 0.47559438 0.39808092 0.34402503 0.46042317 0.56698107 0.46653307 0.55475579 0.35598893 0.59223558 0.36992869 0.45476442 0.60395344 0.38615313 0.65060908 0.60700306 0.25857044 0.33037379 0.20176484 0.49858491 0.38177246 0.22135646 0.57810613 0.34690880 0.25449267 0.54319344 0.15258866 0.26014571 0.37387538 0.34042787 0.29702319 0.37775979 0.24803002 0.23858986 0.37982259 0.22991771 0.10855109 0.46212378 0.17424249 0.11955266 0.43826196 0.28685334 0.15758914 0.41600626 0.20085194 0.17255759 0.58471519 0.10497327 0.10294773 0.58386625 0.29570583 0.37410642 0.55966266 0.26660286 0.35784720 0.59778309 0.41856152 0.47290108 0.42414051 0.40973876 0.44826429 0.45390509 0.25980656 0.34145136 0.37243523 0.44238075 0.41250516 0.38839316 0.52043364 0.31216524 0.47626684 0.55608769 0.36017619 0.49019939 0.61090359 0.49194166 0.57081899 0.31415830 0.46843647 0.57937809 0.41463815 0.64473568 0.64123182 0.56277732 0.68236841 0.62149537 0.47720947 0.61660932 0.62565076 0.31100963 0.55419007 0.57338496 0.56921114 0.53179257 0.54141130 0.47028223 0.53652944 0.62931190 0.48330897 0.59639126 0.82574488 0.45960061 0.59912933 0.78124235 0.56204438 0.56531132 0.75132161 0.47388974 0.64814688 0.75197447 0.29594988 0.69268292 0.80273291 0.50504674 0.64936226 0.41695181 0.34058873 0.67703886 0.40083705 0.49249837 0.53103779 0.28924545 0.40042280 0.56442896 0.36399205 0.28776168 0.53045905 0.41566874 0.56915401 0.55069948 0.29684083 0.57415562 0.60918026 0.43240368 0.66421978 0.62940867 0.35731768 0.66247536 0.63242894 0.26936973 0.28478207 0.61679243 0.21984826 0.37101462 position of ions in cartesian coordinates (Angst): 6.40236990 10.54203720 4.84814250 7.95915330 7.93435640 4.11949485 4.05286920 9.11792520 3.36648765 19.45493250 12.80659640 7.34448060 16.58621850 11.61911740 7.45773450 17.91645120 15.51111700 7.33810425 8.00607930 9.79563440 4.21725660 4.99897680 10.71310380 3.63368085 10.73842440 10.78155120 5.36028300 13.38087210 9.46161720 5.31739020 11.18014350 8.43844520 7.24429695 18.27252630 11.49902500 6.65681775 19.34646360 14.52553120 6.65878050 19.14287700 8.43726340 6.57913920 17.20415370 6.41909340 5.53771635 17.01072960 7.34135980 8.42440050 8.39651160 10.45227340 2.75044935 9.18319110 10.21664500 5.29265760 5.73042150 11.23837040 2.21718090 3.93296520 11.92813340 4.04498550 18.11693580 11.66746040 5.00612655 18.86256270 9.99757920 6.98960370 19.21945860 14.28882720 5.01121620 20.76064260 15.35895600 6.88391265 11.76920310 9.51188760 5.97121380 10.32075090 9.20846340 8.50471605 13.99599210 11.09511580 5.33983395 17.76706740 7.39857380 6.82146630 18.11860320 7.72306260 9.75913620 18.21009180 5.17140880 4.95560685 6.05294520 9.97169820 5.72658690 6.64069380 11.56212260 5.20363200 7.63478010 10.86386880 2.28882990 7.80437130 7.47750760 5.10641805 8.91069570 7.55519580 3.72045030 7.15769580 7.59645180 3.44876565 3.25653270 9.24247560 2.61363735 3.58657980 8.76523920 4.30280010 4.72767420 8.32012520 3.01277910 5.17672770 11.69430380 1.57459905 3.08843190 11.67732500 4.43558745 11.22319260 11.19325320 3.99904290 10.73541600 11.95566180 6.27842280 14.18703240 8.48281020 6.14608140 13.44792870 9.07810180 3.89709840 10.24354080 7.44870460 6.63571125 12.37515480 7.76786320 7.80650460 9.36495720 9.52533680 8.34131535 10.80528570 9.80398780 9.16355385 14.75824980 11.41637980 4.71237450 14.05309410 11.58756180 6.21957225 19.34207040 12.82463640 8.44165980 20.47105230 12.42990740 7.15814205 18.49827960 12.51301520 4.66514445 16.62570210 11.46769920 8.53816710 15.95377710 10.82822600 7.05423345 16.09588320 12.58623800 7.24963455 17.89173780 16.51489760 6.89400915 17.97387990 15.62484700 8.43066570 16.95933960 15.02643220 7.10834610 19.44440640 15.03948940 4.43924820 20.78048760 16.05465820 7.57570110 19.48086780 8.33903620 5.10883095 20.31116580 8.01674100 7.38747555 15.93113370 5.78490900 6.00634200 16.93286880 7.27984100 4.31642520 15.91377150 8.31337480 8.53731015 16.52098440 5.93681660 8.61233430 18.27540780 8.64807360 9.96329670 18.88226010 7.14635360 9.93713040 18.97286820 5.38739460 4.27173105 18.50377290 4.39696520 5.56521930 -------------------------------------------------------------------------------------------------------- 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 562998. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7966. 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 2380 Maximum index for augmentation-charges 1416 (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) : 0.1451482E+04 (-0.4421692E+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 = 14612.58222688 -Hartree energ DENC = -20127.42748147 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.07971998 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01978388 eigenvalues EBANDS = -1103.62234403 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1451.48185743 eV energy without entropy = 1451.46207354 energy(sigma->0) = 1451.47526280 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 417 total energy-change (2. order) :-0.1219523E+04 (-0.1143682E+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 = 14612.58222688 -Hartree energ DENC = -20127.42748147 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.07971998 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.05232200 eigenvalues EBANDS = -2323.17808213 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 231.95865745 eV energy without entropy = 231.90633545 energy(sigma->0) = 231.94121678 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5934475E+03 (-0.5901479E+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 = 14612.58222688 -Hartree energ DENC = -20127.42748147 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.07971998 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02365215 eigenvalues EBANDS = -2916.59689047 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -361.48882074 eV energy without entropy = -361.51247290 energy(sigma->0) = -361.49670480 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7177211E+02 (-0.7152597E+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 = 14612.58222688 -Hartree energ DENC = -20127.42748147 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.07971998 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.04336821 eigenvalues EBANDS = -2988.38871768 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.26093190 eV energy without entropy = -433.30430011 energy(sigma->0) = -433.27538797 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.1643642E+01 (-0.1640813E+01) number of electron 184.0000130 magnetization augmentation part 8.2976025 magnetization Broyden mixing: rms(total) = 0.42709E+01 rms(broyden)= 0.42685E+01 rms(prec ) = 0.44310E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14612.58222688 -Hartree energ DENC = -20127.42748147 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.07971998 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.04375891 eigenvalues EBANDS = -2990.03275038 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.90457390 eV energy without entropy = -434.94833281 energy(sigma->0) = -434.91916020 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4617041E+02 (-0.1476784E+02) number of electron 184.0000107 magnetization augmentation part 6.4045800 magnetization Broyden mixing: rms(total) = 0.20840E+01 rms(broyden)= 0.20832E+01 rms(prec ) = 0.21226E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1524 1.1524 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14612.58222688 -Hartree energ DENC = -20556.04155617 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.41091694 PAW double counting = 10133.93807643 -9988.45597458 entropy T*S EENTRO = 0.05714542 eigenvalues EBANDS = -2535.46670133 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.73416079 eV energy without entropy = -388.79130622 energy(sigma->0) = -388.75320927 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3455513E+01 (-0.1417158E+01) number of electron 184.0000105 magnetization augmentation part 6.1096748 magnetization Broyden mixing: rms(total) = 0.10439E+01 rms(broyden)= 0.10436E+01 rms(prec ) = 0.10690E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2845 1.2845 1.2845 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14612.58222688 -Hartree energ DENC = -20699.95790899 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.64490828 PAW double counting = 15044.95098746 -14900.20278730 entropy T*S EENTRO = 0.03679175 eigenvalues EBANDS = -2395.57457154 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.27864786 eV energy without entropy = -385.31543961 energy(sigma->0) = -385.29091178 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1454049E+01 (-0.2045600E+00) number of electron 184.0000108 magnetization augmentation part 6.2010402 magnetization Broyden mixing: rms(total) = 0.45170E+00 rms(broyden)= 0.45158E+00 rms(prec ) = 0.47289E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4366 2.1876 1.0610 1.0610 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14612.58222688 -Hartree energ DENC = -20772.41870658 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.59174912 PAW double counting = 17263.93338632 -17119.39836223 entropy T*S EENTRO = 0.05246507 eigenvalues EBANDS = -2325.40906256 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.82459837 eV energy without entropy = -383.87706345 energy(sigma->0) = -383.84208673 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 372 total energy-change (2. order) : 0.5179116E+00 (-0.2649846E+00) number of electron 184.0000106 magnetization augmentation part 6.1870668 magnetization Broyden mixing: rms(total) = 0.15452E+00 rms(broyden)= 0.15427E+00 rms(prec ) = 0.17235E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2914 2.3237 1.0611 1.0611 0.7199 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14612.58222688 -Hartree energ DENC = -20851.01456914 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.47382951 PAW double counting = 18857.21870184 -18712.96692998 entropy T*S EENTRO = 0.04018214 eigenvalues EBANDS = -2249.88183357 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.30668673 eV energy without entropy = -383.34686886 energy(sigma->0) = -383.32008077 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.9648632E-01 (-0.2781773E-01) number of electron 184.0000107 magnetization augmentation part 6.1686272 magnetization Broyden mixing: rms(total) = 0.11204E+00 rms(broyden)= 0.11192E+00 rms(prec ) = 0.12819E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1706 2.2861 1.1503 0.8950 0.7607 0.7607 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14612.58222688 -Hartree energ DENC = -20872.98880411 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.25890884 PAW double counting = 19073.65352141 -18929.41059011 entropy T*S EENTRO = 0.03800180 eigenvalues EBANDS = -2228.58517071 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.21020041 eV energy without entropy = -383.24820221 energy(sigma->0) = -383.22286767 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.2400719E-01 (-0.9340870E-02) number of electron 184.0000106 magnetization augmentation part 6.1665859 magnetization Broyden mixing: rms(total) = 0.83136E-01 rms(broyden)= 0.82982E-01 rms(prec ) = 0.98980E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1449 2.2503 1.3303 0.9992 0.9992 0.8653 0.4254 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14612.58222688 -Hartree energ DENC = -20881.22584080 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.37265156 PAW double counting = 19051.48905473 -18907.20854588 entropy T*S EENTRO = 0.04133368 eigenvalues EBANDS = -2220.47877899 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.18619322 eV energy without entropy = -383.22752690 energy(sigma->0) = -383.19997111 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.2868026E-01 (-0.5056649E-02) number of electron 184.0000107 magnetization augmentation part 6.1652597 magnetization Broyden mixing: rms(total) = 0.57973E-01 rms(broyden)= 0.57850E-01 rms(prec ) = 0.72834E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1324 1.9596 1.9217 1.0906 1.0906 0.7370 0.7370 0.3903 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14612.58222688 -Hartree energ DENC = -20894.48798658 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.60288509 PAW double counting = 19039.81347799 -18895.48693586 entropy T*S EENTRO = 0.04330862 eigenvalues EBANDS = -2207.46619471 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.15751296 eV energy without entropy = -383.20082158 energy(sigma->0) = -383.17194917 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.1139520E-01 (-0.5147300E-02) number of electron 184.0000106 magnetization augmentation part 6.1659060 magnetization Broyden mixing: rms(total) = 0.51623E-01 rms(broyden)= 0.51511E-01 rms(prec ) = 0.64858E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1085 2.1193 2.1193 1.0965 1.0965 0.7822 0.7822 0.5261 0.3461 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14612.58222688 -Hartree energ DENC = -20907.31895304 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.80311200 PAW double counting = 19016.61139315 -18872.24931028 entropy T*S EENTRO = 0.05099304 eigenvalues EBANDS = -2194.86728510 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.14611776 eV energy without entropy = -383.19711080 energy(sigma->0) = -383.16311544 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.1376020E-01 (-0.1249035E-02) number of electron 184.0000106 magnetization augmentation part 6.1625404 magnetization Broyden mixing: rms(total) = 0.34408E-01 rms(broyden)= 0.34379E-01 rms(prec ) = 0.46142E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2134 2.4342 2.4342 1.2583 1.2583 0.9055 0.9055 0.9296 0.4061 0.3887 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14612.58222688 -Hartree energ DENC = -20918.09460012 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.00174806 PAW double counting = 19019.63580681 -18875.25638772 entropy T*S EENTRO = 0.05299810 eigenvalues EBANDS = -2184.29585518 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.13235756 eV energy without entropy = -383.18535566 energy(sigma->0) = -383.15002359 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.1222744E-01 (-0.1048186E-01) number of electron 184.0000107 magnetization augmentation part 6.1578536 magnetization Broyden mixing: rms(total) = 0.11106E+00 rms(broyden)= 0.11077E+00 rms(prec ) = 0.12295E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1432 2.5110 2.5110 1.2378 1.2378 1.0583 1.0583 0.5627 0.5627 0.3462 0.3462 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14612.58222688 -Hartree energ DENC = -20935.12930518 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.23017626 PAW double counting = 18993.59371019 -18849.18551503 entropy T*S EENTRO = 0.05102160 eigenvalues EBANDS = -2167.52860533 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.14458500 eV energy without entropy = -383.19560660 energy(sigma->0) = -383.16159220 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1582075E-01 (-0.6283676E-02) number of electron 184.0000106 magnetization augmentation part 6.1584042 magnetization Broyden mixing: rms(total) = 0.30279E-01 rms(broyden)= 0.29883E-01 rms(prec ) = 0.36531E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1522 2.7360 2.7360 1.2987 1.2987 0.9971 0.9971 0.8676 0.5287 0.5287 0.3771 0.3086 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14612.58222688 -Hartree energ DENC = -20938.61090947 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.28000790 PAW double counting = 18993.91813305 -18849.50600624 entropy T*S EENTRO = 0.05027159 eigenvalues EBANDS = -2164.08419357 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.12876425 eV energy without entropy = -383.17903585 energy(sigma->0) = -383.14552145 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.6848318E-02 (-0.9414014E-03) number of electron 184.0000106 magnetization augmentation part 6.1573810 magnetization Broyden mixing: rms(total) = 0.21952E-01 rms(broyden)= 0.21895E-01 rms(prec ) = 0.26429E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1714 3.3778 2.5302 1.2861 1.2861 1.0045 1.0045 0.8778 0.8778 0.5668 0.5668 0.3847 0.2939 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14612.58222688 -Hartree energ DENC = -20947.57021135 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.38168011 PAW double counting = 18986.01705307 -18841.59428762 entropy T*S EENTRO = 0.05019348 eigenvalues EBANDS = -2155.24397274 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.13561257 eV energy without entropy = -383.18580605 energy(sigma->0) = -383.15234373 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.6028764E-02 (-0.2405411E-03) number of electron 184.0000106 magnetization augmentation part 6.1579901 magnetization Broyden mixing: rms(total) = 0.20484E-01 rms(broyden)= 0.20478E-01 rms(prec ) = 0.23988E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2403 3.8476 2.5197 1.5435 1.5435 1.1854 1.0572 1.0572 0.7834 0.7834 0.5605 0.5605 0.3827 0.2992 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14612.58222688 -Hartree energ DENC = -20952.89646538 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.41840425 PAW double counting = 18973.74513608 -18829.31511873 entropy T*S EENTRO = 0.04992012 eigenvalues EBANDS = -2149.96745015 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.14164133 eV energy without entropy = -383.19156145 energy(sigma->0) = -383.15828137 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.1284347E-01 (-0.1904406E-03) number of electron 184.0000106 magnetization augmentation part 6.1582890 magnetization Broyden mixing: rms(total) = 0.15789E-01 rms(broyden)= 0.15712E-01 rms(prec ) = 0.18040E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2874 4.4793 2.4753 1.6980 1.6980 1.2225 1.0407 1.0407 0.9118 0.9118 0.7785 0.5417 0.5417 0.3846 0.2989 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14612.58222688 -Hartree energ DENC = -20960.37733978 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.45634025 PAW double counting = 18965.43850900 -18821.00387809 entropy T*S EENTRO = 0.05171705 eigenvalues EBANDS = -2142.54376571 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.15448480 eV energy without entropy = -383.20620185 energy(sigma->0) = -383.17172382 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.5984674E-02 (-0.1414010E-03) number of electron 184.0000106 magnetization augmentation part 6.1580692 magnetization Broyden mixing: rms(total) = 0.53676E-02 rms(broyden)= 0.53418E-02 rms(prec ) = 0.67271E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3107 5.0045 2.4325 2.0289 1.6562 1.1626 1.1626 0.9923 0.9923 0.8293 0.8293 0.7998 0.5437 0.5437 0.3845 0.2989 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14612.58222688 -Hartree energ DENC = -20963.79135619 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.47556195 PAW double counting = 18964.37384781 -18819.93802968 entropy T*S EENTRO = 0.05097554 eigenvalues EBANDS = -2139.15540139 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.16046948 eV energy without entropy = -383.21144501 energy(sigma->0) = -383.17746132 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.5623274E-02 (-0.6296221E-04) number of electron 184.0000106 magnetization augmentation part 6.1576198 magnetization Broyden mixing: rms(total) = 0.42971E-02 rms(broyden)= 0.42881E-02 rms(prec ) = 0.52440E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3798 5.8139 2.6481 2.5402 1.0727 1.0727 1.3453 1.2101 1.2101 0.9339 0.9339 0.7636 0.7636 0.5427 0.5427 0.3845 0.2989 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14612.58222688 -Hartree energ DENC = -20965.57458229 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.47850256 PAW double counting = 18966.38043447 -18821.94519955 entropy T*S EENTRO = 0.05109895 eigenvalues EBANDS = -2137.38027936 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.16609275 eV energy without entropy = -383.21719170 energy(sigma->0) = -383.18312573 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.4052862E-02 (-0.1659113E-04) number of electron 184.0000106 magnetization augmentation part 6.1576236 magnetization Broyden mixing: rms(total) = 0.58054E-02 rms(broyden)= 0.58004E-02 rms(prec ) = 0.65190E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4521 6.4702 2.8165 2.4868 1.6806 1.6806 1.3258 1.0255 1.0255 0.8492 0.8492 0.9875 0.8599 0.8599 0.5431 0.5431 0.3846 0.2989 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14612.58222688 -Hartree energ DENC = -20966.90079402 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.47789201 PAW double counting = 18969.14240554 -18824.70717656 entropy T*S EENTRO = 0.05124284 eigenvalues EBANDS = -2136.05764791 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.17014561 eV energy without entropy = -383.22138846 energy(sigma->0) = -383.18722656 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.5230588E-02 (-0.3220211E-04) number of electron 184.0000106 magnetization augmentation part 6.1576192 magnetization Broyden mixing: rms(total) = 0.17854E-02 rms(broyden)= 0.17721E-02 rms(prec ) = 0.21311E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5023 7.2567 3.3803 2.2942 2.2942 1.4575 0.9536 0.9536 1.0981 1.0981 1.0642 0.9293 0.9293 0.7814 0.7814 0.5432 0.5432 0.3846 0.2989 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14612.58222688 -Hartree energ DENC = -20967.74586287 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.46993314 PAW double counting = 18972.83362830 -18828.39842727 entropy T*S EENTRO = 0.05093123 eigenvalues EBANDS = -2135.20951121 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.17537620 eV energy without entropy = -383.22630743 energy(sigma->0) = -383.19235328 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.1611445E-02 (-0.8002316E-05) number of electron 184.0000106 magnetization augmentation part 6.1574357 magnetization Broyden mixing: rms(total) = 0.16255E-02 rms(broyden)= 0.16169E-02 rms(prec ) = 0.18394E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4801 7.3704 3.3925 2.2144 2.2144 1.4645 1.4645 1.0653 1.0653 0.9775 0.9775 0.8812 0.8812 0.8099 0.7871 0.7871 0.5434 0.5434 0.3846 0.2989 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14612.58222688 -Hartree energ DENC = -20968.10241361 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.46855487 PAW double counting = 18973.69220411 -18829.25717790 entropy T*S EENTRO = 0.05084171 eigenvalues EBANDS = -2134.85292931 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.17698764 eV energy without entropy = -383.22782936 energy(sigma->0) = -383.19393488 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 246 total energy-change (2. order) :-0.4803481E-03 (-0.1938713E-05) number of electron 184.0000106 magnetization augmentation part 6.1574030 magnetization Broyden mixing: rms(total) = 0.14458E-02 rms(broyden)= 0.14450E-02 rms(prec ) = 0.16842E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5367 7.6344 3.7824 2.2932 2.2932 1.9225 1.2108 1.2108 1.1717 1.1717 1.0146 1.0146 0.9051 0.9051 0.8440 0.7953 0.7953 0.5432 0.5432 0.3846 0.2989 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14612.58222688 -Hartree energ DENC = -20968.14483575 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.46744526 PAW double counting = 18972.61930886 -18828.18409246 entropy T*S EENTRO = 0.05083259 eigenvalues EBANDS = -2134.81005896 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.17746799 eV energy without entropy = -383.22830058 energy(sigma->0) = -383.19441219 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 264 total energy-change (2. order) :-0.1204269E-02 (-0.5106689E-05) number of electron 184.0000106 magnetization augmentation part 6.1574507 magnetization Broyden mixing: rms(total) = 0.11148E-02 rms(broyden)= 0.11142E-02 rms(prec ) = 0.12594E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5567 7.9523 4.2565 2.4110 2.4110 1.6674 1.4764 1.4764 1.0277 1.0277 1.0870 1.0870 0.8396 0.8396 0.8830 0.8830 0.7975 0.7975 0.5433 0.5433 0.3846 0.2989 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14612.58222688 -Hartree energ DENC = -20968.24660001 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.46550442 PAW double counting = 18972.71146050 -18828.27625795 entropy T*S EENTRO = 0.05083739 eigenvalues EBANDS = -2134.70754909 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.17867226 eV energy without entropy = -383.22950965 energy(sigma->0) = -383.19561806 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.3806187E-03 (-0.1239165E-05) number of electron 184.0000106 magnetization augmentation part 6.1574560 magnetization Broyden mixing: rms(total) = 0.59195E-03 rms(broyden)= 0.59103E-03 rms(prec ) = 0.68142E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5816 8.0877 4.5141 2.5216 2.5216 1.6729 1.6729 1.3973 1.3973 1.0498 1.0498 1.0139 1.0139 0.8868 0.8868 0.9464 0.8132 0.7901 0.7901 0.5433 0.5433 0.3846 0.2989 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14612.58222688 -Hartree energ DENC = -20968.28015539 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.46476259 PAW double counting = 18972.62537837 -18828.19027871 entropy T*S EENTRO = 0.05087052 eigenvalues EBANDS = -2134.67356274 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.17905288 eV energy without entropy = -383.22992340 energy(sigma->0) = -383.19600972 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.2313834E-03 (-0.7957341E-06) number of electron 184.0000106 magnetization augmentation part 6.1574490 magnetization Broyden mixing: rms(total) = 0.24209E-03 rms(broyden)= 0.23923E-03 rms(prec ) = 0.30469E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6389 8.3668 5.2906 2.6859 2.6859 1.9302 1.9302 1.0900 1.0900 1.2617 1.2617 1.1643 1.1643 0.8714 0.8714 0.9191 0.8788 0.8788 0.7917 0.7917 0.5433 0.5433 0.3846 0.2989 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14612.58222688 -Hartree energ DENC = -20968.29098464 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.46436624 PAW double counting = 18972.63833205 -18828.20325828 entropy T*S EENTRO = 0.05090428 eigenvalues EBANDS = -2134.66257640 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.17928426 eV energy without entropy = -383.23018855 energy(sigma->0) = -383.19625236 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1617481E-03 (-0.6432272E-06) number of electron 184.0000106 magnetization augmentation part 6.1574176 magnetization Broyden mixing: rms(total) = 0.28063E-03 rms(broyden)= 0.28033E-03 rms(prec ) = 0.31334E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6477 8.5184 5.5253 2.7248 2.7248 1.9517 1.9517 1.4101 1.4101 1.0551 1.0551 1.1724 1.1724 0.9996 0.9996 0.8873 0.8873 0.8930 0.8509 0.7924 0.7924 0.5433 0.5433 0.3846 0.2989 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14612.58222688 -Hartree energ DENC = -20968.31222702 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.46452935 PAW double counting = 18972.62014255 -18828.18508904 entropy T*S EENTRO = 0.05090973 eigenvalues EBANDS = -2134.64164405 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.17944601 eV energy without entropy = -383.23035574 energy(sigma->0) = -383.19641592 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.4206129E-04 (-0.1918912E-06) number of electron 184.0000106 magnetization augmentation part 6.1574252 magnetization Broyden mixing: rms(total) = 0.35203E-03 rms(broyden)= 0.35173E-03 rms(prec ) = 0.39915E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6962 8.6824 5.9037 3.3311 2.4014 2.1475 2.1475 1.4473 1.4473 1.3981 1.3981 1.0817 1.0817 1.0650 1.0650 0.8739 0.8739 0.9997 0.7941 0.7941 0.8501 0.8501 0.5433 0.5433 0.3846 0.2989 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14612.58222688 -Hartree energ DENC = -20968.31896227 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.46442403 PAW double counting = 18972.53806887 -18828.10300190 entropy T*S EENTRO = 0.05092449 eigenvalues EBANDS = -2134.63487377 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.17948807 eV energy without entropy = -383.23041256 energy(sigma->0) = -383.19646290 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 192 total energy-change (2. order) :-0.6073330E-04 (-0.4233416E-06) number of electron 184.0000106 magnetization augmentation part 6.1574707 magnetization Broyden mixing: rms(total) = 0.27825E-03 rms(broyden)= 0.27780E-03 rms(prec ) = 0.29256E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6499 8.6536 6.0208 3.2454 2.3237 2.3237 1.8750 1.8750 1.3345 1.3345 1.0729 1.0729 1.2110 1.0361 1.0361 1.0598 0.8740 0.8740 0.8569 0.8569 0.7975 0.7975 0.5433 0.5433 0.2989 0.3846 0.5967 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14612.58222688 -Hartree energ DENC = -20968.32950552 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.46433440 PAW double counting = 18972.52191454 -18828.08681421 entropy T*S EENTRO = 0.05090692 eigenvalues EBANDS = -2134.62431742 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.17954881 eV energy without entropy = -383.23045573 energy(sigma->0) = -383.19651778 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.2433340E-05 (-0.7891071E-07) number of electron 184.0000106 magnetization augmentation part 6.1574707 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14612.58222688 -Hartree energ DENC = -20968.33129521 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.46442292 PAW double counting = 18972.56263891 -18828.12757195 entropy T*S EENTRO = 0.05090264 eigenvalues EBANDS = -2134.62258103 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.17955124 eV energy without entropy = -383.23045388 energy(sigma->0) = -383.19651879 -------------------------------------------------------------------------------------------------------- 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 -57.5770 2 -57.4163 3 -57.9728 4 -57.6427 5 -57.5310 6 -58.0237 7 -93.0284 8 -93.5215 9 -93.0583 10 -92.8531 11 -92.7519 12 -93.2325 13 -93.5491 14 -93.1660 15 -92.6492 16 -92.9468 17 -79.3657 18 -79.6827 19 -80.4229 20 -80.2372 21 -79.5166 22 -79.8922 23 -80.5466 24 -80.3224 25 -71.9829 26 -72.1921 27 -72.3022 28 -71.9731 29 -72.1176 30 -72.2563 31 -41.7005 32 -41.5941 33 -43.4043 34 -41.2359 35 -41.1919 36 -41.3001 37 -41.7449 38 -41.7821 39 -41.7114 40 -44.8346 41 -44.7489 42 -39.6753 43 -39.7586 44 -39.7097 45 -39.9031 46 -39.6951 47 -39.8607 48 -42.8938 49 -43.0005 50 -42.7292 51 -43.0556 52 -41.7724 53 -41.7088 54 -43.4682 55 -41.4468 56 -41.3712 57 -41.4542 58 -41.8617 59 -41.8809 60 -41.8359 61 -44.8651 62 -44.6275 63 -39.7816 64 -39.9165 65 -39.6578 66 -39.4577 67 -40.0201 68 -39.8423 69 -43.5539 70 -43.3833 71 -42.6991 72 -42.8826 E-fermi : -5.1672 XC(G=0): -1.0307 alpha+bet : -0.5867 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.1132 2.00000 2 -25.0219 2.00000 3 -24.5172 2.00000 4 -24.4731 2.00000 5 -24.1792 2.00000 6 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-0.003 8.441 -0.002 0.005 -18.652 0.003 0.004 0.005 0.005 -0.002 8.434 -0.009 0.003 -18.638 total augmentation occupancy for first ion, spin component: 1 7.254 -3.074 0.095 0.196 -0.030 0.014 0.030 -0.005 -3.074 1.330 -0.073 -0.154 0.034 -0.008 -0.017 0.003 0.095 -0.073 1.590 -0.001 -0.007 0.137 -0.003 0.005 0.196 -0.154 -0.001 1.584 -0.001 -0.003 0.131 -0.002 -0.030 0.034 -0.007 -0.001 1.605 0.005 -0.002 0.124 0.014 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001 0.030 -0.017 -0.003 0.131 -0.002 -0.000 0.011 -0.000 -0.005 0.003 0.005 -0.002 0.124 0.001 -0.000 0.010 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 12.76275 12.76275 12.76275 Ewald 4920.14731 4158.21515 5534.20733 642.57234 -444.69933 1309.63972 Hartree 6898.60853 6276.39418 7793.35127 557.00438 -385.66417 1267.13983 E(xc) -724.09128 -724.35477 -724.15484 0.30797 -0.36584 -0.09358 Local -13809.62671-12419.37135-15298.20181 -1194.58192 811.16481 -2579.37332 n-local -65.87197 -63.33958 -65.48403 -1.42566 1.33075 -1.90074 augment 10.95423 10.15075 10.11802 -0.24884 1.32580 -0.04919 Kinetic 2747.65201 2741.90200 2725.39908 -5.19866 19.45360 5.79208 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -9.4651347 -7.6408742 -12.0022150 -1.5703936 2.5456256 1.1547998 in kB -1.6849805 -1.3602262 -2.1366308 -0.2795610 0.4531715 0.2055771 external PRESSURE = -1.7272791 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 9000.00 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 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-.191E+01 0.527E+01 -.405E+01 -.144E-03 0.377E-03 -.255E-03 ----------------------------------------------------------------------------------------------- 0.385E+02 -.569E+02 -.302E+02 -.178E-12 0.355E-12 0.625E-12 -.385E+02 0.569E+02 0.302E+02 0.132E-02 -.495E-02 -.100E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.40237 10.54204 4.84814 -0.192914 0.059882 -0.059984 7.95915 7.93436 4.11949 -0.013568 0.027396 -0.003953 4.05287 9.11793 3.36649 0.005346 -0.053172 -0.011778 19.45493 12.80660 7.34448 -0.167152 -0.389228 -0.010459 16.58622 11.61912 7.45773 0.146767 0.165601 -0.121381 17.91645 15.51112 7.33810 -0.019560 0.043626 -0.013094 8.00608 9.79563 4.21726 0.061670 0.035094 -0.021789 4.99898 10.71310 3.63368 0.014456 0.014412 -0.028386 10.73842 10.78155 5.36028 -0.083361 0.019233 -0.245134 13.38087 9.46162 5.31739 0.345228 0.372160 0.378593 11.18014 8.43845 7.24430 0.016945 -0.005755 -0.433915 18.27253 11.49902 6.65682 -0.163426 0.236648 -0.147667 19.34646 14.52553 6.65878 -0.046350 -0.198600 0.157410 19.14288 8.43726 6.57914 -0.014782 -0.160886 -0.512103 17.20415 6.41909 5.53772 -0.946827 0.140952 -1.078905 17.01073 7.34136 8.42440 1.123147 -0.272118 0.680245 8.39651 10.45227 2.75045 -0.081052 -0.003013 -0.036509 9.18319 10.21664 5.29266 0.317095 0.097415 0.112816 5.73042 11.23837 2.21718 0.179822 -0.205734 0.330729 3.93297 11.92813 4.04499 0.248121 0.066174 -0.107475 18.11694 11.66746 5.00613 0.187299 0.267556 0.169522 18.86256 9.99758 6.98960 -0.027462 0.203513 0.096143 19.21946 14.28883 5.01122 -0.037519 0.031116 -0.149594 20.76064 15.35896 6.88391 0.262917 0.625119 0.436708 11.76920 9.51189 5.97121 0.133327 -0.101164 0.031842 10.32075 9.20846 8.50472 -0.335441 -0.047533 0.016007 13.99599 11.09512 5.33983 0.379481 -0.115882 -0.687289 17.76707 7.39857 6.82147 0.287797 0.649649 1.123485 18.11860 7.72306 9.75914 -3.016204 -1.756767 -2.018069 18.21009 5.17141 4.95561 1.384050 -0.574057 -0.635969 6.05295 9.97170 5.72659 0.005748 0.022605 -0.010174 6.64069 11.56212 5.20363 0.007518 -0.062788 -0.007399 7.63478 10.86387 2.28883 0.038883 -0.016443 0.006334 7.80437 7.47751 5.10642 -0.021027 -0.027204 0.045507 8.91070 7.55520 3.72045 0.030628 -0.009039 -0.021778 7.15770 7.59645 3.44877 -0.049989 -0.061374 -0.042205 3.25653 9.24248 2.61364 0.045964 -0.013217 0.048173 3.58658 8.76524 4.30280 0.026311 0.018702 -0.069531 4.72767 8.32013 3.01278 -0.063649 0.049085 0.025977 5.17673 11.69430 1.57460 -0.215262 0.177309 -0.246730 3.08843 11.67732 4.43559 -0.238466 -0.074823 0.110861 11.22319 11.19325 3.99904 -0.083301 -0.081876 0.192585 10.73542 11.95566 6.27842 -0.035166 0.011072 0.024716 14.18703 8.48281 6.14608 -0.210642 0.128174 -0.152892 13.44793 9.07810 3.89710 -0.023052 -0.169885 -0.324404 10.24354 7.44870 6.63571 -0.003283 -0.004144 0.044484 12.37515 7.76786 7.80650 0.112242 -0.059214 0.079776 9.36496 9.52534 8.34132 0.144194 -0.004007 0.071509 10.80529 9.80399 9.16355 0.037338 0.167669 0.166695 14.75825 11.41638 4.71237 -0.602755 -0.384280 0.392902 14.05309 11.58756 6.21957 -0.012303 0.179312 0.313191 19.34207 12.82464 8.44166 -0.036111 0.052378 0.014242 20.47105 12.42991 7.15814 0.181723 0.022588 -0.075462 18.49828 12.51302 4.66514 -0.126539 -0.285137 0.120311 16.62570 11.46770 8.53817 0.067728 0.061694 0.302165 15.95378 10.82823 7.05423 -0.192198 -0.215380 -0.153391 16.09588 12.58624 7.24963 0.093077 -0.075801 0.055165 17.89174 16.51490 6.89401 -0.027030 0.114297 -0.021416 17.97388 15.62485 8.43067 0.025166 -0.002128 0.032150 16.95934 15.02643 7.10835 -0.089556 -0.048945 -0.017392 19.44441 15.03949 4.43925 -0.002289 -0.004409 -0.043387 20.78049 16.05466 7.57570 -0.012721 -0.413813 -0.422185 19.48087 8.33904 5.10883 -0.028069 0.006539 0.257516 20.31117 8.01674 7.38748 0.092961 -0.071123 0.103150 15.93113 5.78491 6.00634 0.083300 0.032710 0.058112 16.93287 7.27984 4.31643 0.096751 -0.216717 0.328349 15.91377 8.31337 8.53731 -0.252969 0.244060 0.016462 16.52098 5.93682 8.61233 0.010550 0.156159 -0.011354 18.27541 8.64807 9.96330 0.577339 2.765376 0.694262 18.88226 7.14635 9.93713 1.691223 -1.181152 0.415929 18.97287 5.38739 4.27173 -0.853628 -0.199904 0.740475 18.50377 4.39697 5.56522 -0.136488 0.301439 -0.251345 ----------------------------------------------------------------------------------- total drift: 0.006567 -0.020331 0.021045 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.1795512400 eV energy without entropy= -383.2304538827 energy(sigma->0) = -383.19651879 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.493 0.013 2.177 2 0.672 1.508 0.017 2.198 3 0.671 1.501 0.017 2.189 4 0.672 1.495 0.013 2.180 5 0.674 1.512 0.018 2.203 6 0.672 1.510 0.017 2.199 7 0.668 0.965 0.337 1.971 8 0.672 0.956 0.316 1.944 9 0.677 0.957 0.264 1.897 10 0.679 0.979 0.234 1.891 11 0.680 0.987 0.238 1.905 12 0.665 0.953 0.329 1.946 13 0.673 0.971 0.327 1.971 14 0.673 0.965 0.275 1.913 15 0.679 0.998 0.256 1.933 16 0.679 0.959 0.218 1.856 17 1.244 2.949 0.010 4.203 18 1.237 2.970 0.005 4.211 19 1.241 2.956 0.010 4.208 20 1.245 2.947 0.011 4.203 21 1.245 2.938 0.010 4.193 22 1.234 2.980 0.005 4.219 23 1.242 2.955 0.010 4.207 24 1.245 2.941 0.010 4.197 25 0.974 2.194 0.006 3.174 26 0.962 2.246 0.014 3.222 27 0.965 2.221 0.013 3.199 28 0.975 2.206 0.006 3.187 29 0.964 2.277 0.016 3.257 30 0.965 2.220 0.013 3.198 31 0.159 0.002 0.000 0.161 32 0.158 0.002 0.000 0.160 33 0.148 0.006 0.000 0.154 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 36 0.162 0.002 0.000 0.165 37 0.161 0.002 0.000 0.163 38 0.161 0.002 0.000 0.163 39 0.161 0.002 0.000 0.163 40 0.156 0.006 0.000 0.163 41 0.157 0.006 0.000 0.163 42 0.150 0.001 0.000 0.150 43 0.152 0.001 0.000 0.153 44 0.149 0.001 0.000 0.150 45 0.154 0.001 0.000 0.154 46 0.152 0.001 0.000 0.153 47 0.153 0.001 0.000 0.153 48 0.160 0.004 0.000 0.164 49 0.162 0.004 0.000 0.167 50 0.155 0.004 0.000 0.158 51 0.164 0.004 0.000 0.168 52 0.159 0.002 0.000 0.162 53 0.159 0.002 0.000 0.162 54 0.146 0.006 0.000 0.152 55 0.164 0.002 0.000 0.166 56 0.163 0.002 0.000 0.165 57 0.162 0.002 0.000 0.164 58 0.162 0.002 0.000 0.164 59 0.161 0.002 0.000 0.164 60 0.162 0.002 0.000 0.164 61 0.154 0.006 0.000 0.160 62 0.151 0.005 0.000 0.157 63 0.150 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 0.149 0.001 0.000 0.149 67 0.154 0.001 0.000 0.155 68 0.151 0.001 0.000 0.151 69 0.178 0.005 0.000 0.183 70 0.174 0.005 0.000 0.179 71 0.153 0.003 0.000 0.157 72 0.159 0.004 0.000 0.163 -------------------------------------------------- tot 33.12 55.82 3.04 91.98 total amount of memory used by VASP MPI-rank0 562998. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7966. 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): 672.605 User time (sec): 603.699 System time (sec): 68.906 Elapsed time (sec): 674.070 Maximum memory used (kb): 1305248. Average memory used (kb): N/A Minor page faults: 368066 Major page faults: 0 Voluntary context switches: 12514