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 10:11:10 running on 3 total cores distrk: each k-point on 3 cores, 1 groups distr: one band on NCORE= 1 cores, 3 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.77 1.11 0.73 0.75 0.32 NPAR = 3 POTCAR: PAW_PBE C 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE C 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.30 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06 0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06 1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06 1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE C 08Apr2002 : energy of atom 1 EATOM= -147.1560 kinetic energy error for atom= 0.0288 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 5 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.214 0.527 0.323- 31 1.10 32 1.10 8 1.85 7 1.88 2 0.266 0.396 0.276- 34 1.10 36 1.10 35 1.10 7 1.87 3 0.136 0.456 0.225- 37 1.10 39 1.10 38 1.10 8 1.87 4 0.651 0.640 0.488- 53 1.10 52 1.10 13 1.86 12 1.87 5 0.558 0.581 0.507- 56 1.10 55 1.10 57 1.10 12 1.85 6 0.597 0.776 0.488- 60 1.10 59 1.10 58 1.10 13 1.88 7 0.268 0.490 0.282- 18 1.64 17 1.65 2 1.87 1 1.88 8 0.167 0.535 0.243- 20 1.67 19 1.68 1 1.85 3 1.87 9 0.359 0.540 0.358- 42 1.48 43 1.50 18 1.65 25 1.75 10 0.445 0.473 0.349- 44 1.48 45 1.51 27 1.73 25 1.74 11 0.373 0.421 0.482- 46 1.49 47 1.49 26 1.73 25 1.75 12 0.611 0.577 0.446- 21 1.64 22 1.65 5 1.85 4 1.87 13 0.645 0.727 0.443- 24 1.67 23 1.68 4 1.86 6 1.88 14 0.638 0.422 0.437- 64 1.49 63 1.49 22 1.64 28 1.74 15 0.572 0.321 0.366- 66 1.48 65 1.49 30 1.73 28 1.77 16 0.567 0.366 0.562- 68 1.49 67 1.50 29 1.71 28 1.77 17 0.280 0.521 0.183- 33 0.98 7 1.65 18 0.307 0.512 0.354- 7 1.64 9 1.65 19 0.191 0.562 0.149- 40 0.97 8 1.68 20 0.132 0.596 0.272- 41 0.97 8 1.67 21 0.601 0.585 0.339- 54 0.97 12 1.64 22 0.630 0.501 0.465- 14 1.64 12 1.65 23 0.640 0.715 0.333- 61 0.97 13 1.68 24 0.692 0.770 0.457- 62 0.97 13 1.67 25 0.392 0.475 0.398- 10 1.74 11 1.75 9 1.75 26 0.345 0.460 0.569- 49 1.02 48 1.02 11 1.73 27 0.458 0.557 0.341- 51 1.02 50 1.02 10 1.73 28 0.592 0.371 0.455- 14 1.74 15 1.77 16 1.77 29 0.602 0.386 0.648- 69 1.01 70 1.02 16 1.71 30 0.606 0.258 0.328- 72 1.02 71 1.03 15 1.73 31 0.203 0.499 0.382- 1 1.10 32 0.222 0.578 0.347- 1 1.10 33 0.255 0.543 0.153- 17 0.98 34 0.261 0.373 0.342- 2 1.10 35 0.298 0.377 0.249- 2 1.10 36 0.239 0.380 0.231- 2 1.10 37 0.109 0.462 0.176- 3 1.10 38 0.120 0.438 0.288- 3 1.10 39 0.158 0.415 0.202- 3 1.10 40 0.173 0.585 0.106- 19 0.97 41 0.104 0.582 0.298- 20 0.97 42 0.375 0.559 0.269- 9 1.48 43 0.358 0.598 0.421- 9 1.50 44 0.473 0.429 0.406- 10 1.48 45 0.447 0.446 0.255- 10 1.51 46 0.342 0.372 0.444- 11 1.49 47 0.413 0.388 0.522- 11 1.49 48 0.313 0.476 0.557- 26 1.02 49 0.360 0.491 0.612- 26 1.02 50 0.489 0.565 0.313- 27 1.02 51 0.456 0.582 0.400- 27 1.02 52 0.645 0.642 0.561- 4 1.10 53 0.686 0.625 0.478- 4 1.10 54 0.615 0.624 0.311- 21 0.97 55 0.559 0.579 0.581- 5 1.10 56 0.540 0.537 0.482- 5 1.10 57 0.538 0.626 0.488- 5 1.10 58 0.596 0.827 0.458- 6 1.10 59 0.599 0.782 0.561- 6 1.10 60 0.564 0.752 0.473- 6 1.10 61 0.648 0.752 0.293- 23 0.97 62 0.692 0.804 0.504- 24 0.97 63 0.649 0.417 0.341- 14 1.49 64 0.677 0.401 0.492- 14 1.49 65 0.530 0.289 0.400- 15 1.49 66 0.564 0.364 0.287- 15 1.48 67 0.529 0.415 0.569- 16 1.50 68 0.550 0.297 0.573- 16 1.49 69 0.608 0.434 0.664- 29 1.01 70 0.629 0.356 0.662- 29 1.02 71 0.631 0.269 0.284- 30 1.03 72 0.616 0.219 0.368- 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) 0.214102540 0.527093720 0.323412090 0.265932030 0.396350440 0.276161650 0.135950660 0.455585930 0.225401790 0.651332030 0.640374680 0.488370150 0.557500560 0.581486370 0.507185130 0.596635650 0.775931010 0.487830830 0.267925360 0.489663690 0.282431110 0.167428980 0.535253860 0.243152610 0.358524510 0.539546850 0.358099470 0.444714370 0.472904640 0.349097550 0.373330120 0.421434310 0.482461690 0.610980850 0.576817570 0.446232190 0.645079340 0.726567150 0.442753020 0.637778910 0.422257800 0.437273170 0.571782530 0.321387650 0.365742860 0.567213320 0.366228020 0.561834310 0.280434000 0.520522620 0.183233580 0.306806780 0.511610080 0.353956360 0.191488130 0.562144420 0.148809950 0.131885710 0.595684570 0.272103320 0.600746150 0.585435530 0.339234540 0.629752510 0.500686340 0.465471470 0.639888440 0.715136890 0.332619180 0.692120040 0.769933030 0.456822430 0.392035450 0.474648920 0.398001670 0.344501210 0.459603700 0.568713380 0.458115750 0.556816050 0.341006900 0.591823350 0.370853140 0.454812260 0.602447830 0.385809170 0.647670750 0.606222210 0.257915310 0.328077130 0.202653890 0.498847630 0.382250110 0.222316690 0.577876210 0.347279280 0.255490410 0.542921490 0.153207420 0.260515740 0.372994580 0.341699670 0.297569950 0.377055460 0.249246100 0.239158720 0.379819680 0.231083290 0.109465750 0.462205210 0.175512730 0.120301270 0.438422270 0.287685800 0.157907050 0.415205100 0.202009090 0.172677710 0.584941210 0.106134090 0.103622990 0.582450090 0.297611810 0.374634790 0.559288310 0.268859950 0.358402880 0.597820860 0.420579350 0.472773160 0.429375890 0.405508530 0.447263580 0.446146730 0.255366480 0.341806710 0.371533270 0.444375760 0.413183880 0.387916450 0.522013970 0.312808570 0.476350460 0.557488280 0.360137430 0.490738410 0.612324230 0.488630170 0.565455820 0.313498190 0.455960310 0.581906670 0.399668620 0.645391840 0.641695310 0.561009650 0.686266110 0.625047430 0.477503660 0.614539290 0.624071440 0.311108630 0.559281650 0.579223280 0.580509030 0.540481600 0.536737220 0.482182930 0.538277540 0.626202410 0.487896400 0.595579380 0.826521650 0.458495790 0.598556930 0.781910220 0.560806920 0.564410120 0.751991590 0.472907080 0.647572240 0.751959920 0.293352960 0.692278360 0.803523590 0.503895460 0.648528470 0.417298570 0.340516480 0.676782570 0.401406290 0.492043830 0.530233720 0.289257040 0.399986770 0.563899830 0.364136520 0.287113810 0.529422410 0.415324200 0.569336680 0.550036450 0.296957260 0.572779770 0.608245740 0.434210320 0.663592770 0.629329430 0.356485390 0.661714930 0.631107380 0.269043730 0.283646880 0.615695750 0.219344260 0.368032430 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) 0.21410254 0.52709372 0.32341209 0.26593203 0.39635044 0.27616165 0.13595066 0.45558593 0.22540179 0.65133203 0.64037468 0.48837015 0.55750056 0.58148637 0.50718513 0.59663565 0.77593101 0.48783083 0.26792536 0.48966369 0.28243111 0.16742898 0.53525386 0.24315261 0.35852451 0.53954685 0.35809947 0.44471437 0.47290464 0.34909755 0.37333012 0.42143431 0.48246169 0.61098085 0.57681757 0.44623219 0.64507934 0.72656715 0.44275302 0.63777891 0.42225780 0.43727317 0.57178253 0.32138765 0.36574286 0.56721332 0.36622802 0.56183431 0.28043400 0.52052262 0.18323358 0.30680678 0.51161008 0.35395636 0.19148813 0.56214442 0.14880995 0.13188571 0.59568457 0.27210332 0.60074615 0.58543553 0.33923454 0.62975251 0.50068634 0.46547147 0.63988844 0.71513689 0.33261918 0.69212004 0.76993303 0.45682243 0.39203545 0.47464892 0.39800167 0.34450121 0.45960370 0.56871338 0.45811575 0.55681605 0.34100690 0.59182335 0.37085314 0.45481226 0.60244783 0.38580917 0.64767075 0.60622221 0.25791531 0.32807713 0.20265389 0.49884763 0.38225011 0.22231669 0.57787621 0.34727928 0.25549041 0.54292149 0.15320742 0.26051574 0.37299458 0.34169967 0.29756995 0.37705546 0.24924610 0.23915872 0.37981968 0.23108329 0.10946575 0.46220521 0.17551273 0.12030127 0.43842227 0.28768580 0.15790705 0.41520510 0.20200909 0.17267771 0.58494121 0.10613409 0.10362299 0.58245009 0.29761181 0.37463479 0.55928831 0.26885995 0.35840288 0.59782086 0.42057935 0.47277316 0.42937589 0.40550853 0.44726358 0.44614673 0.25536648 0.34180671 0.37153327 0.44437576 0.41318388 0.38791645 0.52201397 0.31280857 0.47635046 0.55748828 0.36013743 0.49073841 0.61232423 0.48863017 0.56545582 0.31349819 0.45596031 0.58190667 0.39966862 0.64539184 0.64169531 0.56100965 0.68626611 0.62504743 0.47750366 0.61453929 0.62407144 0.31110863 0.55928165 0.57922328 0.58050903 0.54048160 0.53673722 0.48218293 0.53827754 0.62620241 0.48789640 0.59557938 0.82652165 0.45849579 0.59855693 0.78191022 0.56080692 0.56441012 0.75199159 0.47290708 0.64757224 0.75195992 0.29335296 0.69227836 0.80352359 0.50389546 0.64852847 0.41729857 0.34051648 0.67678257 0.40140629 0.49204383 0.53023372 0.28925704 0.39998677 0.56389983 0.36413652 0.28711381 0.52942241 0.41532420 0.56933668 0.55003645 0.29695726 0.57277977 0.60824574 0.43421032 0.66359277 0.62932943 0.35648539 0.66171493 0.63110738 0.26904373 0.28364688 0.61569575 0.21934426 0.36803243 position of ions in cartesian coordinates (Angst): 6.42307620 10.54187440 4.85118135 7.97796090 7.92700880 4.14242475 4.07851980 9.11171860 3.38102685 19.53996090 12.80749360 7.32555225 16.72501680 11.62972740 7.60777695 17.89906950 15.51862020 7.31746245 8.03776080 9.79327380 4.23646665 5.02286940 10.70507720 3.64728915 10.75573530 10.79093700 5.37149205 13.34143110 9.45809280 5.23646325 11.19990360 8.42868620 7.23692535 18.32942550 11.53635140 6.69348285 19.35238020 14.53134300 6.64129530 19.13336730 8.44515600 6.55909755 17.15347590 6.42775300 5.48614290 17.01639960 7.32456040 8.42751465 8.41302000 10.41045240 2.74850370 9.20420340 10.23220160 5.30934540 5.74464390 11.24288840 2.23214925 3.95657130 11.91369140 4.08154980 18.02238450 11.70871060 5.08851810 18.89257530 10.01372680 6.98207205 19.19665320 14.30273780 4.98928770 20.76360120 15.39866060 6.85233645 11.76106350 9.49297840 5.97002505 10.33503630 9.19207400 8.53070070 13.74347250 11.13632100 5.11510350 17.75470050 7.41706280 6.82218390 18.07343490 7.71618340 9.71506125 18.18666630 5.15830620 4.92115695 6.07961670 9.97695260 5.73375165 6.66950070 11.55752420 5.20918920 7.66471230 10.85842980 2.29811130 7.81547220 7.45989160 5.12549505 8.92709850 7.54110920 3.73869150 7.17476160 7.59639360 3.46624935 3.28397250 9.24410420 2.63269095 3.60903810 8.76844540 4.31528700 4.73721150 8.30410200 3.03013635 5.18033130 11.69882420 1.59201135 3.10868970 11.64900180 4.46417715 11.23904370 11.18576620 4.03289925 10.75208640 11.95641720 6.30869025 14.18319480 8.58751780 6.08262795 13.41790740 8.92293460 3.83049720 10.25420130 7.43066540 6.66563640 12.39551640 7.75832900 7.83020955 9.38425710 9.52700920 8.36232420 10.80412290 9.81476820 9.18486345 14.65890510 11.30911640 4.70247285 13.67880930 11.63813340 5.99502930 19.36175520 12.83390620 8.41514475 20.58798330 12.50094860 7.16255490 18.43617870 12.48142880 4.66662945 16.77844950 11.58446560 8.70763545 16.21444800 10.73474440 7.23274395 16.14832620 12.52404820 7.31844600 17.86738140 16.53043300 6.87743685 17.95670790 15.63820440 8.41210380 16.93230360 15.03983180 7.09360620 19.42716720 15.03919840 4.40029440 20.76835080 16.07047180 7.55843190 19.45585410 8.34597140 5.10774720 20.30347710 8.02812580 7.38065745 15.90701160 5.78514080 5.99980155 16.91699490 7.28273040 4.30670715 15.88267230 8.30648400 8.54005020 16.50109350 5.93914520 8.59169655 18.24737220 8.68420640 9.95389155 18.87988290 7.12970780 9.92572395 18.93322140 5.38087460 4.25470320 18.47087250 4.38688520 5.52048645 -------------------------------------------------------------------------------------------------------- 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 563008. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7976. 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 2386 Maximum index for augmentation-charges 1426 (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) : 0.1448138E+04 (-0.4422676E+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 = 14586.40827500 -Hartree energ DENC = -20102.81913601 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.99614016 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03837651 eigenvalues EBANDS = -1105.33565811 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1448.13794973 eV energy without entropy = 1448.09957322 energy(sigma->0) = 1448.12515756 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 417 total energy-change (2. order) :-0.1217326E+04 (-0.1140290E+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 = 14586.40827500 -Hartree energ DENC = -20102.81913601 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.99614016 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.05977323 eigenvalues EBANDS = -2322.68270133 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 230.81230323 eV energy without entropy = 230.75253000 energy(sigma->0) = 230.79237882 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.5950699E+03 (-0.5918753E+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 = 14586.40827500 -Hartree energ DENC = -20102.81913601 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.99614016 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02306687 eigenvalues EBANDS = -2917.71591146 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -364.25761327 eV energy without entropy = -364.28068013 energy(sigma->0) = -364.26530222 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.6899706E+02 (-0.6874272E+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 = 14586.40827500 -Hartree energ DENC = -20102.81913601 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.99614016 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03031194 eigenvalues EBANDS = -2986.72021703 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.25467376 eV energy without entropy = -433.28498570 energy(sigma->0) = -433.26477774 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.1562451E+01 (-0.1559631E+01) number of electron 184.0000149 magnetization augmentation part 8.2837748 magnetization Broyden mixing: rms(total) = 0.42692E+01 rms(broyden)= 0.42668E+01 rms(prec ) = 0.44294E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14586.40827500 -Hartree energ DENC = -20102.81913601 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.99614016 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03090947 eigenvalues EBANDS = -2988.28326517 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.81712438 eV energy without entropy = -434.84803384 energy(sigma->0) = -434.82742753 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4597038E+02 (-0.1494105E+02) number of electron 184.0000123 magnetization augmentation part 6.3842359 magnetization Broyden mixing: rms(total) = 0.20875E+01 rms(broyden)= 0.20868E+01 rms(prec ) = 0.21257E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1501 1.1501 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14586.40827500 -Hartree energ DENC = -20532.03038735 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.31214843 PAW double counting = 10142.29194238 -9996.81156923 entropy T*S EENTRO = 0.03260779 eigenvalues EBANDS = -2533.29146749 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.84674488 eV energy without entropy = -388.87935267 energy(sigma->0) = -388.85761415 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3478724E+01 (-0.1310318E+01) number of electron 184.0000121 magnetization augmentation part 6.0944123 magnetization Broyden mixing: rms(total) = 0.10403E+01 rms(broyden)= 0.10400E+01 rms(prec ) = 0.10653E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2876 1.2876 1.2876 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14586.40827500 -Hartree energ DENC = -20674.51123855 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.50551969 PAW double counting = 15067.06672860 -14922.30481057 entropy T*S EENTRO = 0.01665613 eigenvalues EBANDS = -2394.79085635 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.36802046 eV energy without entropy = -385.38467659 energy(sigma->0) = -385.37357250 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1476157E+01 (-0.1844913E+00) number of electron 184.0000122 magnetization augmentation part 6.1875312 magnetization Broyden mixing: rms(total) = 0.42863E+00 rms(broyden)= 0.42858E+00 rms(prec ) = 0.44786E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4768 2.2800 1.0751 1.0751 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14586.40827500 -Hartree energ DENC = -20748.39692620 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.50887844 PAW double counting = 17301.18999668 -17156.64328118 entropy T*S EENTRO = 0.03723075 eigenvalues EBANDS = -2323.23774274 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.89186366 eV energy without entropy = -383.92909441 energy(sigma->0) = -383.90427391 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5429248E+00 (-0.1228251E+00) number of electron 184.0000122 magnetization augmentation part 6.1620215 magnetization Broyden mixing: rms(total) = 0.99132E-01 rms(broyden)= 0.99020E-01 rms(prec ) = 0.11933E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3346 2.3221 1.0409 1.0409 0.9345 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14586.40827500 -Hartree energ DENC = -20832.54238526 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.68320399 PAW double counting = 18988.19315358 -18843.94882908 entropy T*S EENTRO = 0.01480456 eigenvalues EBANDS = -2242.39886722 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.34893883 eV energy without entropy = -383.36374339 energy(sigma->0) = -383.35387368 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.6049896E-01 (-0.1012630E-01) number of electron 184.0000122 magnetization augmentation part 6.1504681 magnetization Broyden mixing: rms(total) = 0.82890E-01 rms(broyden)= 0.82857E-01 rms(prec ) = 0.99907E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3068 2.2745 1.2581 0.9280 1.0366 1.0366 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14586.40827500 -Hartree energ DENC = -20852.00443562 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.22196995 PAW double counting = 19071.22522824 -18926.95558939 entropy T*S EENTRO = 0.02716373 eigenvalues EBANDS = -2223.45275737 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.28843987 eV energy without entropy = -383.31560360 energy(sigma->0) = -383.29749444 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3549978E-01 (-0.1380770E-01) number of electron 184.0000121 magnetization augmentation part 6.1489648 magnetization Broyden mixing: rms(total) = 0.83277E-01 rms(broyden)= 0.83124E-01 rms(prec ) = 0.98226E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2539 2.0712 1.8807 1.0731 1.0731 0.7126 0.7126 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14586.40827500 -Hartree energ DENC = -20867.13748515 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.44885517 PAW double counting = 19059.00704426 -18914.67019285 entropy T*S EENTRO = 0.03984832 eigenvalues EBANDS = -2208.59099042 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.25294008 eV energy without entropy = -383.29278840 energy(sigma->0) = -383.26622286 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.2022954E-01 (-0.1735171E-01) number of electron 184.0000122 magnetization augmentation part 6.1490325 magnetization Broyden mixing: rms(total) = 0.53182E-01 rms(broyden)= 0.52899E-01 rms(prec ) = 0.67781E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2671 2.2806 2.2806 1.1122 1.1122 0.7754 0.7754 0.5331 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14586.40827500 -Hartree energ DENC = -20880.33978531 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.67066753 PAW double counting = 19045.12700384 -18900.75265308 entropy T*S EENTRO = 0.04614550 eigenvalues EBANDS = -2195.63406962 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.23271054 eV energy without entropy = -383.27885604 energy(sigma->0) = -383.24809237 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1499639E-01 (-0.8346979E-02) number of electron 184.0000121 magnetization augmentation part 6.1458800 magnetization Broyden mixing: rms(total) = 0.46794E-01 rms(broyden)= 0.46605E-01 rms(prec ) = 0.56596E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2965 2.5897 2.5897 1.1170 1.1170 0.9228 0.8345 0.8345 0.3667 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14586.40827500 -Hartree energ DENC = -20896.53239317 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.94994905 PAW double counting = 19044.91550864 -18900.50900563 entropy T*S EENTRO = 0.04720123 eigenvalues EBANDS = -2179.73895486 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.21771415 eV energy without entropy = -383.26491538 energy(sigma->0) = -383.23344790 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4362474E-02 (-0.1050323E-02) number of electron 184.0000121 magnetization augmentation part 6.1435303 magnetization Broyden mixing: rms(total) = 0.40063E-01 rms(broyden)= 0.40050E-01 rms(prec ) = 0.47474E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3040 2.7397 2.7397 0.9843 0.9843 1.1514 1.1514 0.9607 0.5990 0.4253 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14586.40827500 -Hartree energ DENC = -20909.61972563 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13754276 PAW double counting = 19033.04823517 -18888.61903747 entropy T*S EENTRO = 0.04951321 eigenvalues EBANDS = -2166.85986032 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.21335168 eV energy without entropy = -383.26286489 energy(sigma->0) = -383.22985608 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.3570048E-02 (-0.1707676E-02) number of electron 184.0000121 magnetization augmentation part 6.1430943 magnetization Broyden mixing: rms(total) = 0.15915E-01 rms(broyden)= 0.15792E-01 rms(prec ) = 0.22563E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3132 2.8125 2.8125 1.3353 1.3353 0.9308 0.9308 0.9876 0.9876 0.5795 0.4199 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14586.40827500 -Hartree energ DENC = -20919.48750462 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.23498412 PAW double counting = 19013.55696817 -18869.11665939 entropy T*S EENTRO = 0.05234943 eigenvalues EBANDS = -2157.10704003 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.21692173 eV energy without entropy = -383.26927115 energy(sigma->0) = -383.23437154 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.1055946E-01 (-0.4749313E-03) number of electron 184.0000121 magnetization augmentation part 6.1419516 magnetization Broyden mixing: rms(total) = 0.24343E-01 rms(broyden)= 0.24288E-01 rms(prec ) = 0.27767E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2622 3.1954 2.5882 1.3792 1.3792 0.9584 0.9584 0.9941 0.9941 0.5695 0.4339 0.4339 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14586.40827500 -Hartree energ DENC = -20926.82905072 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.28654383 PAW double counting = 19000.91818291 -18856.47512575 entropy T*S EENTRO = 0.05015451 eigenvalues EBANDS = -2149.82816657 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.22748119 eV energy without entropy = -383.27763570 energy(sigma->0) = -383.24419936 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.2328741E-02 (-0.2152315E-03) number of electron 184.0000121 magnetization augmentation part 6.1423031 magnetization Broyden mixing: rms(total) = 0.16830E-01 rms(broyden)= 0.16825E-01 rms(prec ) = 0.19804E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2760 3.3751 2.5288 1.5034 1.5034 1.0484 1.0484 1.0917 1.0917 0.6209 0.6209 0.4396 0.4396 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14586.40827500 -Hartree energ DENC = -20929.78240780 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.31399619 PAW double counting = 18999.35444752 -18854.90861585 entropy T*S EENTRO = 0.05092754 eigenvalues EBANDS = -2146.90813813 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.22980993 eV energy without entropy = -383.28073747 energy(sigma->0) = -383.24678578 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.7823203E-02 (-0.1553921E-03) number of electron 184.0000121 magnetization augmentation part 6.1418051 magnetization Broyden mixing: rms(total) = 0.16524E-01 rms(broyden)= 0.16519E-01 rms(prec ) = 0.18908E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3486 4.3061 2.5610 1.9901 1.3217 1.0548 1.0548 0.9895 0.9895 0.9258 0.9258 0.4191 0.4966 0.4966 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14586.40827500 -Hartree energ DENC = -20934.46854134 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.34885720 PAW double counting = 19000.51370406 -18856.06770673 entropy T*S EENTRO = 0.05112504 eigenvalues EBANDS = -2142.26505195 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.23763313 eV energy without entropy = -383.28875817 energy(sigma->0) = -383.25467481 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.6156147E-02 (-0.1775308E-03) number of electron 184.0000121 magnetization augmentation part 6.1415529 magnetization Broyden mixing: rms(total) = 0.89135E-02 rms(broyden)= 0.88702E-02 rms(prec ) = 0.10630E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3365 4.5078 2.4697 1.7301 1.7301 1.1762 1.1762 0.9699 0.9699 1.0606 0.7819 0.7819 0.4158 0.4706 0.4706 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14586.40827500 -Hartree energ DENC = -20938.92288278 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.36628862 PAW double counting = 18994.58850277 -18850.13734746 entropy T*S EENTRO = 0.05017618 eigenvalues EBANDS = -2137.83850721 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.24378928 eV energy without entropy = -383.29396546 energy(sigma->0) = -383.26051467 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.4339001E-02 (-0.4611183E-04) number of electron 184.0000121 magnetization augmentation part 6.1420195 magnetization Broyden mixing: rms(total) = 0.42187E-02 rms(broyden)= 0.41996E-02 rms(prec ) = 0.56832E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4030 5.3092 2.4584 2.4584 1.4196 1.4196 0.9290 0.9290 1.0769 1.0147 1.0147 0.8318 0.8318 0.4162 0.4682 0.4682 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14586.40827500 -Hartree energ DENC = -20940.30930197 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.37248290 PAW double counting = 18997.28289438 -18852.83094869 entropy T*S EENTRO = 0.05086132 eigenvalues EBANDS = -2136.46409682 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.24812828 eV energy without entropy = -383.29898960 energy(sigma->0) = -383.26508206 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.6219782E-02 (-0.4104965E-04) number of electron 184.0000121 magnetization augmentation part 6.1416615 magnetization Broyden mixing: rms(total) = 0.56445E-02 rms(broyden)= 0.56303E-02 rms(prec ) = 0.64719E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5010 6.2484 2.8941 2.3976 1.6955 1.6955 1.2491 1.0132 1.0132 1.0547 1.0547 0.8135 0.8135 0.7173 0.4169 0.4691 0.4691 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14586.40827500 -Hartree energ DENC = -20942.58792492 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.37818024 PAW double counting = 18999.73852414 -18855.28694624 entropy T*S EENTRO = 0.05098630 eigenvalues EBANDS = -2134.19714818 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.25434806 eV energy without entropy = -383.30533436 energy(sigma->0) = -383.27134350 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.5356114E-02 (-0.3726268E-04) number of electron 184.0000121 magnetization augmentation part 6.1414714 magnetization Broyden mixing: rms(total) = 0.19709E-02 rms(broyden)= 0.19634E-02 rms(prec ) = 0.24390E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4959 6.7649 2.9748 2.3742 1.6303 1.6303 1.2753 1.1163 1.1163 0.9750 0.9750 0.9959 0.7681 0.7681 0.7112 0.4168 0.4693 0.4693 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14586.40827500 -Hartree energ DENC = -20943.97938315 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.37549231 PAW double counting = 19001.84501407 -18857.39306736 entropy T*S EENTRO = 0.05099869 eigenvalues EBANDS = -2132.80873934 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.25970418 eV energy without entropy = -383.31070287 energy(sigma->0) = -383.27670374 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.1583638E-02 (-0.8905874E-05) number of electron 184.0000121 magnetization augmentation part 6.1415497 magnetization Broyden mixing: rms(total) = 0.20534E-02 rms(broyden)= 0.20466E-02 rms(prec ) = 0.23777E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5130 6.8379 3.1660 2.4022 1.9529 1.9529 1.1068 1.1068 0.9260 0.9260 1.0968 1.0968 1.0548 0.7482 0.7482 0.7570 0.4168 0.4692 0.4692 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14586.40827500 -Hartree energ DENC = -20944.22824730 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.37256403 PAW double counting = 19001.73609624 -18857.28353245 entropy T*S EENTRO = 0.05100321 eigenvalues EBANDS = -2132.55915214 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.26128782 eV energy without entropy = -383.31229103 energy(sigma->0) = -383.27828889 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.1710480E-02 (-0.6952708E-05) number of electron 184.0000121 magnetization augmentation part 6.1415866 magnetization Broyden mixing: rms(total) = 0.10658E-02 rms(broyden)= 0.10627E-02 rms(prec ) = 0.13413E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5832 7.6099 3.6456 2.3586 2.3586 1.6712 1.6712 1.0494 1.0494 1.1279 1.1279 0.9189 0.9189 0.9040 0.7739 0.7739 0.7652 0.4168 0.4694 0.4694 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14586.40827500 -Hartree energ DENC = -20944.34631083 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.36850917 PAW double counting = 19002.03549110 -18857.58297494 entropy T*S EENTRO = 0.05092397 eigenvalues EBANDS = -2132.43861736 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.26299830 eV energy without entropy = -383.31392226 energy(sigma->0) = -383.27997295 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.1409091E-02 (-0.6109079E-05) number of electron 184.0000121 magnetization augmentation part 6.1415839 magnetization Broyden mixing: rms(total) = 0.81280E-03 rms(broyden)= 0.81071E-03 rms(prec ) = 0.96088E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5853 7.8808 3.9986 2.3710 2.3710 1.7314 1.7314 1.0606 1.0606 0.8884 0.8884 1.1054 1.1054 0.8077 0.8077 0.9010 0.8206 0.8206 0.4168 0.4695 0.4695 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14586.40827500 -Hartree energ DENC = -20944.52647752 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.36510201 PAW double counting = 19002.37697345 -18857.92407884 entropy T*S EENTRO = 0.05101529 eigenvalues EBANDS = -2132.25692238 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.26440739 eV energy without entropy = -383.31542268 energy(sigma->0) = -383.28141248 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.4207526E-03 (-0.1137114E-05) number of electron 184.0000121 magnetization augmentation part 6.1415484 magnetization Broyden mixing: rms(total) = 0.55329E-03 rms(broyden)= 0.55253E-03 rms(prec ) = 0.65807E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6177 8.0293 4.4093 2.5020 2.5020 1.8449 1.8449 1.1807 1.1807 1.0589 1.0589 0.9548 0.9548 0.9697 0.8799 0.8799 0.8098 0.8098 0.7451 0.4168 0.4695 0.4695 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14586.40827500 -Hartree energ DENC = -20944.57991075 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.36432103 PAW double counting = 19002.15278619 -18857.69999255 entropy T*S EENTRO = 0.05094706 eigenvalues EBANDS = -2132.20295972 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.26482814 eV energy without entropy = -383.31577520 energy(sigma->0) = -383.28181049 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.3644505E-03 (-0.1589766E-05) number of electron 184.0000121 magnetization augmentation part 6.1415195 magnetization Broyden mixing: rms(total) = 0.38970E-03 rms(broyden)= 0.38906E-03 rms(prec ) = 0.47299E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6390 8.1588 4.9017 2.5601 2.5601 1.9081 1.9081 1.2852 1.1192 1.1192 1.1450 1.1450 0.9601 0.9601 0.8819 0.8819 0.7882 0.7882 0.8151 0.8151 0.4168 0.4695 0.4695 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14586.40827500 -Hartree energ DENC = -20944.61339445 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.36435150 PAW double counting = 19002.36806605 -18857.91541789 entropy T*S EENTRO = 0.05100007 eigenvalues EBANDS = -2132.16977846 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.26519259 eV energy without entropy = -383.31619266 energy(sigma->0) = -383.28219261 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1909666E-03 (-0.4467038E-06) number of electron 184.0000121 magnetization augmentation part 6.1414935 magnetization Broyden mixing: rms(total) = 0.23449E-03 rms(broyden)= 0.23396E-03 rms(prec ) = 0.28814E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6828 8.4912 5.5041 2.7814 2.4221 2.1584 1.7158 1.7158 1.0924 1.0924 1.1792 1.1792 1.0019 1.0019 0.9466 0.9466 0.8042 0.8042 0.8690 0.8690 0.7733 0.4168 0.4695 0.4695 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14586.40827500 -Hartree energ DENC = -20944.62791826 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.36416143 PAW double counting = 19002.24851379 -18857.79589623 entropy T*S EENTRO = 0.05096713 eigenvalues EBANDS = -2132.15519201 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.26538356 eV energy without entropy = -383.31635068 energy(sigma->0) = -383.28237260 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.1148732E-03 (-0.4362331E-06) number of electron 184.0000121 magnetization augmentation part 6.1415077 magnetization Broyden mixing: rms(total) = 0.17731E-03 rms(broyden)= 0.17699E-03 rms(prec ) = 0.21149E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6686 8.4884 5.6795 2.9398 2.4788 2.0750 2.0750 1.1768 1.1768 1.2888 1.2888 1.0788 1.0788 0.9487 0.9487 0.8533 0.8533 0.9595 0.9595 0.7858 0.7858 0.7707 0.4168 0.4695 0.4695 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14586.40827500 -Hartree energ DENC = -20944.64094910 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.36398197 PAW double counting = 19002.20234924 -18857.74972536 entropy T*S EENTRO = 0.05095627 eigenvalues EBANDS = -2132.14209204 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.26549843 eV energy without entropy = -383.31645470 energy(sigma->0) = -383.28248385 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.3559127E-04 (-0.1074272E-06) number of electron 184.0000121 magnetization augmentation part 6.1415030 magnetization Broyden mixing: rms(total) = 0.92292E-04 rms(broyden)= 0.92038E-04 rms(prec ) = 0.11930E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7321 8.6164 6.1325 3.4448 2.6514 2.3608 1.7711 1.7711 1.3932 1.3932 1.3291 1.0993 1.0993 0.9618 0.9618 1.0476 1.0476 0.8414 0.8414 0.7822 0.7822 0.8364 0.7812 0.4168 0.4695 0.4695 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14586.40827500 -Hartree energ DENC = -20944.64656561 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.36406665 PAW double counting = 19002.20968112 -18857.75706921 entropy T*S EENTRO = 0.05096672 eigenvalues EBANDS = -2132.13659427 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.26553402 eV energy without entropy = -383.31650074 energy(sigma->0) = -383.28252293 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 192 total energy-change (2. order) :-0.4557911E-04 (-0.1898432E-06) number of electron 184.0000121 magnetization augmentation part 6.1414989 magnetization Broyden mixing: rms(total) = 0.13544E-03 rms(broyden)= 0.13516E-03 rms(prec ) = 0.14802E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7337 8.6964 6.4197 3.8135 2.6742 2.1331 1.9730 1.9730 1.5813 1.1721 1.1721 1.0711 1.0711 0.9555 0.9555 1.0455 1.0455 0.9816 0.9816 0.8448 0.8448 0.7773 0.7773 0.7614 0.4695 0.4695 0.4168 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14586.40827500 -Hartree energ DENC = -20944.65599681 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.36405901 PAW double counting = 19002.14726231 -18857.69467316 entropy T*S EENTRO = 0.05096557 eigenvalues EBANDS = -2132.12717712 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.26557960 eV energy without entropy = -383.31654517 energy(sigma->0) = -383.28256812 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1065576E-04 (-0.6061460E-07) number of electron 184.0000121 magnetization augmentation part 6.1414987 magnetization Broyden mixing: rms(total) = 0.97675E-04 rms(broyden)= 0.97652E-04 rms(prec ) = 0.10695E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7183 8.7694 6.5549 4.0099 2.5754 2.0775 2.0775 1.7937 1.7937 1.2181 1.2181 1.0055 1.0055 1.0240 1.0240 0.4168 0.4695 0.4695 1.0528 1.0528 0.8787 0.8787 0.9429 0.9429 0.8169 0.8169 0.7548 0.7548 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14586.40827500 -Hartree energ DENC = -20944.66014429 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.36404991 PAW double counting = 19002.15686904 -18857.70426051 entropy T*S EENTRO = 0.05096897 eigenvalues EBANDS = -2132.12305397 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.26559026 eV energy without entropy = -383.31655922 energy(sigma->0) = -383.28257991 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.4081065E-05 (-0.3526539E-07) number of electron 184.0000121 magnetization augmentation part 6.1414987 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14586.40827500 -Hartree energ DENC = -20944.66163952 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.36405522 PAW double counting = 19002.16483790 -18857.71221337 entropy T*S EENTRO = 0.05096953 eigenvalues EBANDS = -2132.12158469 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.26559434 eV energy without entropy = -383.31656387 energy(sigma->0) = -383.28258418 -------------------------------------------------------------------------------------------------------- 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 -57.5123 2 -57.3798 3 -57.9291 4 -57.6852 5 -57.4859 6 -58.0461 7 -93.0012 8 -93.4579 9 -93.0065 10 -92.7550 11 -92.7898 12 -93.1219 13 -93.6185 14 -93.1201 15 -92.8796 16 -92.8025 17 -79.3356 18 -79.6838 19 -80.3745 20 -80.1841 21 -79.6632 22 -79.7801 23 -80.4842 24 -80.2811 25 -71.9843 26 -72.2546 27 -72.1491 28 -71.9516 29 -72.1960 30 -72.3828 31 -41.6653 32 -41.5577 33 -43.3787 34 -41.1700 35 -41.1293 36 -41.2351 37 -41.7450 38 -41.7808 39 -41.7043 40 -44.7353 41 -44.6594 42 -39.7102 43 -39.7863 44 -39.7839 45 -39.7088 46 -39.7107 47 -39.7992 48 -42.8779 49 -42.9442 50 -42.8150 51 -42.9383 52 -41.8270 53 -41.7131 54 -43.7845 55 -41.3641 56 -41.3530 57 -41.3621 58 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-5.8170 2.00017 89 -5.4653 2.07060 90 -5.4194 2.05560 91 -5.3715 1.97414 92 -5.3482 1.89947 93 -0.8390 -0.00000 94 -0.7311 -0.00000 95 -0.3977 -0.00000 96 -0.3286 -0.00000 97 -0.2121 -0.00000 98 -0.1233 -0.00000 99 -0.0463 -0.00000 100 -0.0059 -0.00000 101 0.1597 0.00000 102 0.2291 0.00000 103 0.2461 0.00000 104 0.3297 0.00000 105 0.3853 0.00000 106 0.3945 0.00000 107 0.5152 0.00000 108 0.5260 0.00000 109 0.5451 0.00000 110 0.6067 0.00000 111 0.6132 0.00000 112 0.6728 0.00000 113 0.6887 0.00000 114 0.7064 0.00000 115 0.7558 0.00000 116 0.7890 0.00000 117 0.7954 0.00000 118 0.8270 0.00000 119 0.8481 0.00000 120 0.8736 0.00000 121 0.8988 0.00000 122 0.9176 0.00000 123 0.9563 0.00000 124 1.0406 0.00000 125 1.0655 0.00000 126 1.0787 0.00000 127 1.1004 0.00000 128 1.1127 0.00000 129 1.1524 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 10.176 13.531 0.001 0.003 -0.001 -0.004 -0.010 0.003 13.531 17.992 0.002 0.004 -0.001 -0.006 -0.014 0.005 0.001 0.002 -4.312 0.001 -0.003 8.438 -0.003 0.005 0.003 0.004 0.001 -4.310 0.001 -0.003 8.433 -0.001 -0.001 -0.001 -0.003 0.001 -4.306 0.005 -0.001 8.426 -0.004 -0.006 8.438 -0.003 0.005 -18.646 0.005 -0.010 -0.010 -0.014 -0.003 8.433 -0.001 0.005 -18.638 0.003 0.003 0.005 0.005 -0.001 8.426 -0.010 0.003 -18.624 total augmentation occupancy for first ion, spin component: 1 7.289 -3.094 0.099 0.200 -0.038 0.015 0.031 -0.006 -3.094 1.341 -0.075 -0.159 0.036 -0.008 -0.018 0.004 0.099 -0.075 1.591 -0.001 -0.006 0.137 -0.003 0.006 0.200 -0.159 -0.001 1.590 0.005 -0.003 0.132 -0.001 -0.038 0.036 -0.006 0.005 1.610 0.006 -0.001 0.125 0.015 -0.008 0.137 -0.003 0.006 0.012 -0.000 0.001 0.031 -0.018 -0.003 0.132 -0.001 -0.000 0.011 -0.000 -0.006 0.004 0.006 -0.001 0.125 0.001 -0.000 0.010 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 12.76275 12.76275 12.76275 Ewald 4847.73183 4169.53991 5569.12386 628.62116 -479.37578 1268.08605 Hartree 6833.14359 6291.18630 7820.33674 550.07725 -409.69053 1238.67801 E(xc) -723.92479 -724.30601 -724.19492 0.15496 -0.25710 -0.20713 Local -13667.50929-12450.73681-15361.49944 -1175.48068 869.57597 -2512.30940 n-local -65.68787 -61.62326 -63.15133 -0.44722 -0.04820 -1.08662 augment 10.83276 10.21230 9.91597 -0.29487 1.43016 0.00351 Kinetic 2744.68555 2742.36279 2725.88979 -1.21013 17.20027 8.05176 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -7.9654828 -10.6020231 -10.8165791 1.4204727 -1.1652097 1.2161764 in kB -1.4180129 -1.8873690 -1.9255642 0.2528721 -0.2074303 0.2165034 external PRESSURE = -1.7436487 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 9000.00 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.101E+03 -.319E+02 -.105E+03 -.994E+02 0.305E+02 0.102E+03 -.109E+01 0.135E+01 0.336E+01 0.419E-04 -.539E-04 0.882E-04 0.593E+02 0.184E+03 0.258E+02 -.590E+02 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-.275E+02 -.577E+02 -.566E+02 0.287E+02 0.648E+02 0.585E+02 -.118E+01 -.698E+01 -.180E+01 0.252E-04 0.170E-03 0.455E-04 -.760E+02 0.578E+02 -.458E+02 0.815E+02 -.618E+02 0.473E+02 -.559E+01 0.415E+01 -.155E+01 0.137E-03 -.916E-04 0.226E-04 -.703E+02 0.118E+02 0.644E+02 0.751E+02 -.104E+02 -.688E+02 -.504E+01 -.149E+01 0.464E+01 0.589E-04 0.257E-04 -.406E-04 -.350E+02 0.841E+02 -.315E+02 0.369E+02 -.896E+02 0.357E+02 -.194E+01 0.551E+01 -.418E+01 0.164E-04 -.447E-04 0.387E-04 ----------------------------------------------------------------------------------------------- 0.319E+02 -.523E+02 -.344E+02 -.476E-12 -.199E-12 0.384E-12 -.319E+02 0.523E+02 0.344E+02 -.532E-03 -.163E-03 -.177E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.42308 10.54187 4.85118 0.050566 -0.007146 0.027797 7.97796 7.92701 4.14242 0.019550 0.007053 0.017817 4.07852 9.11172 3.38103 -0.001247 0.003009 -0.003835 19.53996 12.80749 7.32555 -0.023421 0.150357 0.031838 16.72502 11.62973 7.60778 -0.199360 0.189895 -0.022369 17.89907 15.51862 7.31746 0.032279 -0.005384 0.018543 8.03776 9.79327 4.23647 -0.221237 -0.111055 -0.142300 5.02287 10.70508 3.64729 -0.025980 0.078135 -0.048851 10.75574 10.79094 5.37149 -0.192271 -0.099903 0.048132 13.34143 9.45809 5.23646 -0.261085 0.018670 -0.149059 11.19990 8.42869 7.23693 -0.094919 -0.032602 0.227829 18.32943 11.53635 6.69348 0.098507 -0.231752 0.348741 19.35238 14.53134 6.64130 0.043488 0.115910 -0.001905 19.13337 8.44516 6.55910 -0.016002 -0.005458 0.092432 17.15348 6.42775 5.48614 0.134187 -0.083687 0.442650 17.01640 7.32456 8.42751 -0.185138 0.257872 -0.249154 8.41302 10.41045 2.74850 -0.055901 0.081079 -0.033548 9.20420 10.23220 5.30935 0.078760 0.072292 0.123901 5.74464 11.24289 2.23215 0.062252 -0.085316 0.139300 3.95657 11.91369 4.08155 0.075934 -0.000652 -0.061971 18.02238 11.70871 5.08852 -0.100425 -0.193105 -0.263313 18.89258 10.01373 6.98207 0.081166 0.037549 -0.038145 19.19665 14.30274 4.98929 0.053535 -0.021646 -0.028653 20.76360 15.39866 6.85234 -0.060516 0.227396 0.172237 11.76106 9.49298 5.97003 0.092619 0.036730 -0.164197 10.33504 9.19207 8.53070 -0.139405 0.058258 -0.143192 13.74347 11.13632 5.11510 0.389970 -0.214340 -0.044162 17.75470 7.41706 6.82218 -0.090415 -0.073969 -0.041907 18.07343 7.71618 9.71506 0.131348 -0.283574 0.101079 18.18667 5.15831 4.92116 0.252128 0.133590 -0.248863 6.07962 9.97695 5.73375 -0.017830 -0.015153 0.024851 6.66950 11.55752 5.20919 -0.016949 0.003455 -0.014020 7.66471 10.85843 2.29811 0.058156 -0.059605 0.045773 7.81547 7.45989 5.12550 0.004827 0.015942 -0.002438 8.92710 7.54111 3.73869 -0.011870 0.005379 0.012497 7.17476 7.59639 3.46625 -0.003852 -0.009316 -0.003220 3.28397 9.24410 2.63269 -0.040395 -0.009290 -0.035207 3.60904 8.76845 4.31529 -0.021358 -0.015024 0.029158 4.73721 8.30410 3.03014 0.025927 0.003650 -0.010641 5.18033 11.69882 1.59201 -0.078384 0.067051 -0.093902 3.10869 11.64900 4.46418 -0.092331 -0.023807 0.037051 11.23904 11.18577 4.03290 -0.089244 0.042229 -0.154311 10.75209 11.95642 6.30869 0.022926 -0.034796 -0.022984 14.18319 8.58752 6.08263 0.249281 -0.210324 0.202694 13.41791 8.92293 3.83050 -0.114046 0.041064 0.158228 10.25420 7.43067 6.66564 -0.026308 -0.043518 0.005034 12.39552 7.75833 7.83021 -0.024365 0.038652 -0.063518 9.38426 9.52701 8.36232 0.130490 -0.090514 -0.002147 10.80412 9.81477 9.18486 0.080807 -0.027089 -0.014159 14.65891 11.30912 4.70247 0.107409 0.285111 -0.160515 13.67881 11.63813 5.99503 0.105195 0.194371 0.238904 19.36176 12.83391 8.41514 0.170178 0.057931 0.022235 20.58798 12.50095 7.16255 -0.071159 -0.007592 -0.009227 18.43618 12.48143 4.66663 0.083064 0.256063 -0.081611 16.77845 11.58447 8.70764 0.077639 -0.071317 -0.151640 16.21445 10.73474 7.23274 -0.462648 -0.059168 0.153764 16.14833 12.52405 7.31845 -0.035310 -0.118440 0.044438 17.86738 16.53043 6.87744 0.045371 -0.081608 -0.000231 17.95671 15.63820 8.41210 0.018750 -0.022967 -0.028159 16.93230 15.03983 7.09361 0.074288 -0.036602 -0.008918 19.42717 15.03920 4.40029 -0.010954 -0.005308 0.051770 20.76835 16.07047 7.55843 0.016027 -0.154112 -0.198608 19.45585 8.34597 5.10775 0.050244 -0.024218 -0.094011 20.30348 8.02813 7.38066 0.028308 -0.101679 -0.016924 15.90701 5.78514 5.99980 0.019268 0.051369 -0.039563 16.91699 7.28273 4.30671 -0.052602 0.125735 -0.187333 15.88267 8.30648 8.54005 0.127610 -0.115222 -0.043739 16.50109 5.93915 8.59170 0.025436 -0.087917 0.013422 18.24737 8.68421 9.95389 0.056317 0.149315 0.053922 18.87988 7.12971 9.92572 -0.056182 0.115574 0.003931 18.93322 5.38087 4.25470 -0.233675 -0.057195 0.189061 18.47087 4.38689 5.52049 -0.047026 0.010686 0.043419 ----------------------------------------------------------------------------------- total drift: 0.001146 -0.001225 0.004567 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.2655943364 eV energy without entropy= -383.3165638692 energy(sigma->0) = -383.28258418 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.1 % volume of typ 2: 0.6 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.672 1.496 0.013 2.181 2 0.672 1.504 0.017 2.193 3 0.672 1.506 0.017 2.195 4 0.672 1.496 0.013 2.182 5 0.673 1.513 0.017 2.202 6 0.671 1.499 0.017 2.186 7 0.667 0.964 0.337 1.969 8 0.673 0.960 0.318 1.951 9 0.680 0.965 0.268 1.913 10 0.683 0.990 0.238 1.911 11 0.679 0.980 0.235 1.894 12 0.669 0.976 0.347 1.992 13 0.672 0.954 0.315 1.940 14 0.673 0.966 0.276 1.915 15 0.679 0.978 0.232 1.889 16 0.679 0.979 0.237 1.895 17 1.243 2.949 0.010 4.203 18 1.237 2.974 0.005 4.216 19 1.242 2.953 0.010 4.205 20 1.245 2.944 0.010 4.200 21 1.243 2.959 0.010 4.212 22 1.234 2.979 0.004 4.217 23 1.241 2.953 0.010 4.204 24 1.246 2.939 0.010 4.195 25 0.974 2.200 0.006 3.180 26 0.964 2.227 0.014 3.205 27 0.976 2.222 0.016 3.214 28 0.975 2.185 0.006 3.165 29 0.960 2.248 0.014 3.222 30 0.964 2.226 0.014 3.204 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 33 0.148 0.006 0.000 0.154 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 36 0.162 0.002 0.000 0.164 37 0.162 0.002 0.000 0.164 38 0.162 0.002 0.000 0.164 39 0.161 0.002 0.000 0.164 40 0.155 0.006 0.000 0.161 41 0.156 0.006 0.000 0.162 42 0.152 0.001 0.000 0.153 43 0.152 0.001 0.000 0.152 44 0.154 0.001 0.000 0.155 45 0.150 0.001 0.000 0.151 46 0.152 0.001 0.000 0.153 47 0.151 0.001 0.000 0.152 48 0.160 0.004 0.000 0.164 49 0.161 0.004 0.000 0.165 50 0.161 0.004 0.000 0.165 51 0.163 0.004 0.000 0.167 52 0.159 0.002 0.000 0.162 53 0.158 0.002 0.000 0.160 54 0.150 0.006 0.000 0.157 55 0.161 0.002 0.000 0.163 56 0.162 0.002 0.000 0.164 57 0.162 0.002 0.000 0.164 58 0.161 0.002 0.000 0.163 59 0.161 0.002 0.000 0.163 60 0.161 0.002 0.000 0.163 61 0.154 0.006 0.000 0.160 62 0.153 0.006 0.000 0.159 63 0.153 0.001 0.000 0.153 64 0.153 0.001 0.000 0.153 65 0.151 0.001 0.000 0.152 66 0.153 0.001 0.000 0.154 67 0.151 0.001 0.000 0.151 68 0.152 0.001 0.000 0.153 69 0.162 0.004 0.000 0.166 70 0.161 0.004 0.000 0.165 71 0.159 0.004 0.000 0.163 72 0.161 0.004 0.000 0.165 -------------------------------------------------- tot 33.13 55.79 3.04 91.96 total amount of memory used by VASP MPI-rank0 563008. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7976. 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): 719.826 User time (sec): 647.632 System time (sec): 72.194 Elapsed time (sec): 722.692 Maximum memory used (kb): 1290776. Average memory used (kb): N/A Minor page faults: 480583 Major page faults: 0 Voluntary context switches: 12732