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 06:15:08 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 0.203 0.531 0.303- 31 1.10 32 1.11 8 1.85 7 1.88 2 0.254 0.397 0.258- 34 1.09 36 1.09 35 1.10 7 1.86 3 0.123 0.458 0.207- 39 1.10 38 1.10 37 1.10 8 1.86 4 0.658 0.640 0.507- 52 1.10 53 1.11 13 1.85 12 1.89 5 0.560 0.578 0.513- 56 1.10 57 1.10 55 1.11 12 1.90 6 0.607 0.776 0.505- 60 1.10 58 1.11 59 1.11 13 1.89 7 0.256 0.490 0.263- 17 1.65 18 1.67 2 1.86 1 1.88 8 0.156 0.537 0.223- 20 1.65 19 1.67 1 1.85 3 1.86 9 0.349 0.542 0.339- 42 1.44 43 1.45 18 1.65 25 1.75 10 0.438 0.476 0.342- 44 1.46 45 1.47 27 1.72 25 1.74 11 0.363 0.424 0.464- 46 1.48 47 1.49 26 1.74 25 1.77 12 0.618 0.574 0.463- 21 1.67 22 1.67 4 1.89 5 1.90 13 0.655 0.725 0.460- 24 1.66 23 1.70 4 1.85 6 1.89 14 0.650 0.422 0.460- 63 1.51 64 1.51 22 1.66 28 1.75 15 0.583 0.321 0.386- 65 1.48 66 1.49 30 1.72 28 1.76 16 0.578 0.362 0.579- 67 1.51 68 1.52 29 1.74 28 1.75 17 0.267 0.517 0.161- 33 1.01 7 1.65 18 0.299 0.508 0.328- 9 1.65 7 1.67 19 0.180 0.560 0.127- 40 0.98 8 1.67 20 0.123 0.596 0.260- 41 1.00 8 1.65 21 0.617 0.581 0.352- 54 0.97 12 1.67 22 0.642 0.501 0.489- 14 1.66 12 1.67 23 0.660 0.710 0.348- 61 0.99 13 1.70 24 0.700 0.773 0.475- 62 0.96 13 1.66 25 0.384 0.481 0.384- 10 1.74 9 1.75 11 1.77 26 0.332 0.459 0.549- 48 1.01 49 1.04 11 1.74 27 0.461 0.554 0.352- 51 0.98 50 1.05 10 1.72 28 0.603 0.370 0.475- 16 1.75 14 1.75 15 1.76 29 0.612 0.382 0.669- 70 1.01 69 1.04 16 1.74 30 0.617 0.258 0.346- 71 1.00 72 1.04 15 1.72 31 0.191 0.502 0.361- 1 1.10 32 0.212 0.582 0.324- 1 1.11 33 0.244 0.546 0.131- 17 1.01 34 0.248 0.372 0.322- 2 1.09 35 0.285 0.376 0.233- 2 1.10 36 0.227 0.382 0.214- 2 1.09 37 0.097 0.467 0.157- 3 1.10 38 0.107 0.443 0.270- 3 1.10 39 0.145 0.417 0.184- 3 1.10 40 0.161 0.588 0.089- 19 0.98 41 0.092 0.582 0.281- 20 1.00 42 0.365 0.563 0.253- 9 1.44 43 0.346 0.598 0.399- 9 1.45 44 0.460 0.421 0.390- 10 1.46 45 0.439 0.459 0.247- 10 1.47 46 0.332 0.376 0.421- 11 1.48 47 0.403 0.389 0.501- 11 1.49 48 0.301 0.476 0.536- 26 1.01 49 0.346 0.493 0.591- 26 1.04 50 0.484 0.571 0.303- 27 1.05 51 0.468 0.579 0.406- 27 0.98 52 0.655 0.640 0.580- 4 1.10 53 0.692 0.625 0.492- 4 1.11 54 0.628 0.623 0.327- 21 0.97 55 0.557 0.571 0.586- 5 1.11 56 0.538 0.541 0.482- 5 1.10 57 0.544 0.626 0.499- 5 1.10 58 0.606 0.827 0.476- 6 1.11 59 0.610 0.781 0.579- 6 1.11 60 0.575 0.753 0.494- 6 1.10 61 0.662 0.751 0.311- 23 0.99 62 0.702 0.803 0.525- 24 0.96 63 0.660 0.416 0.362- 14 1.51 64 0.689 0.399 0.515- 14 1.51 65 0.541 0.291 0.418- 15 1.48 66 0.575 0.363 0.305- 15 1.49 67 0.539 0.408 0.589- 16 1.51 68 0.564 0.290 0.590- 16 1.52 69 0.619 0.433 0.678- 29 1.04 70 0.641 0.356 0.683- 29 1.01 71 0.640 0.268 0.299- 30 1.00 72 0.625 0.216 0.383- 30 1.04 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) 0.202892120 0.530559710 0.302894020 0.253788910 0.397292100 0.258281100 0.123450330 0.458385790 0.207121760 0.657675840 0.639938020 0.506743690 0.560310880 0.578028190 0.512666340 0.607436490 0.775904700 0.505439920 0.255706230 0.490179810 0.262517640 0.156349740 0.536511000 0.222878820 0.348872180 0.541884470 0.339144730 0.438331090 0.475581970 0.342436310 0.363459420 0.424102250 0.463758530 0.618467100 0.574008690 0.462742730 0.655450510 0.725287640 0.459562230 0.649805030 0.421825900 0.459797060 0.583052840 0.321317490 0.386387700 0.578191920 0.362183960 0.579271780 0.266694150 0.517377170 0.160803110 0.299054540 0.507671010 0.327824470 0.179870950 0.560354170 0.127214880 0.122811470 0.595932660 0.259627000 0.617462630 0.580578360 0.351857500 0.642218610 0.501157290 0.489119000 0.660177070 0.710298160 0.348373350 0.700327280 0.772625840 0.474931080 0.384422790 0.481008210 0.384050400 0.331564200 0.458854610 0.548667290 0.461139790 0.553980680 0.351578820 0.603350870 0.370406830 0.474878580 0.612258060 0.382242880 0.669472650 0.616684650 0.258466390 0.345677350 0.190783160 0.501835020 0.360623340 0.212165400 0.581613690 0.324484070 0.243876390 0.546432360 0.130622550 0.248367990 0.371923010 0.321869360 0.285102540 0.376064690 0.233016400 0.226799590 0.381848340 0.213884220 0.097295460 0.467170840 0.156677310 0.107287530 0.442915920 0.269905020 0.144742330 0.417043240 0.184092920 0.160616980 0.587740410 0.088588680 0.092390930 0.582459850 0.280500010 0.365380450 0.563297400 0.253462910 0.346165180 0.598367520 0.399233010 0.460109810 0.421038390 0.390297360 0.438894590 0.458791670 0.246795930 0.332420240 0.375917180 0.421409710 0.402904710 0.388613100 0.501359740 0.300555820 0.475565300 0.535865500 0.346121980 0.493462680 0.591156430 0.483536950 0.570933640 0.302867350 0.468404590 0.579131780 0.405622000 0.655381170 0.640491280 0.580006920 0.692325960 0.624508610 0.492198920 0.628227170 0.622522620 0.326912520 0.557284360 0.571211200 0.585669450 0.538389170 0.540668590 0.481711000 0.544421760 0.626479110 0.498547970 0.606124810 0.826729880 0.476445500 0.610202960 0.781153660 0.579190400 0.574631560 0.752562980 0.493636450 0.661882920 0.750881010 0.310896760 0.702381620 0.802843300 0.524782220 0.660312550 0.416301500 0.361753590 0.689120570 0.399014190 0.515138890 0.540915690 0.291327830 0.417633130 0.574998620 0.363012790 0.305438780 0.538504670 0.408209070 0.588524380 0.563713340 0.290009950 0.590113530 0.618777320 0.433013430 0.678181570 0.640519350 0.356171300 0.682615230 0.639606500 0.267830920 0.299060160 0.624755480 0.216248650 0.383297320 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) 0.20289212 0.53055971 0.30289402 0.25378891 0.39729210 0.25828110 0.12345033 0.45838579 0.20712176 0.65767584 0.63993802 0.50674369 0.56031088 0.57802819 0.51266634 0.60743649 0.77590470 0.50543992 0.25570623 0.49017981 0.26251764 0.15634974 0.53651100 0.22287882 0.34887218 0.54188447 0.33914473 0.43833109 0.47558197 0.34243631 0.36345942 0.42410225 0.46375853 0.61846710 0.57400869 0.46274273 0.65545051 0.72528764 0.45956223 0.64980503 0.42182590 0.45979706 0.58305284 0.32131749 0.38638770 0.57819192 0.36218396 0.57927178 0.26669415 0.51737717 0.16080311 0.29905454 0.50767101 0.32782447 0.17987095 0.56035417 0.12721488 0.12281147 0.59593266 0.25962700 0.61746263 0.58057836 0.35185750 0.64221861 0.50115729 0.48911900 0.66017707 0.71029816 0.34837335 0.70032728 0.77262584 0.47493108 0.38442279 0.48100821 0.38405040 0.33156420 0.45885461 0.54866729 0.46113979 0.55398068 0.35157882 0.60335087 0.37040683 0.47487858 0.61225806 0.38224288 0.66947265 0.61668465 0.25846639 0.34567735 0.19078316 0.50183502 0.36062334 0.21216540 0.58161369 0.32448407 0.24387639 0.54643236 0.13062255 0.24836799 0.37192301 0.32186936 0.28510254 0.37606469 0.23301640 0.22679959 0.38184834 0.21388422 0.09729546 0.46717084 0.15667731 0.10728753 0.44291592 0.26990502 0.14474233 0.41704324 0.18409292 0.16061698 0.58774041 0.08858868 0.09239093 0.58245985 0.28050001 0.36538045 0.56329740 0.25346291 0.34616518 0.59836752 0.39923301 0.46010981 0.42103839 0.39029736 0.43889459 0.45879167 0.24679593 0.33242024 0.37591718 0.42140971 0.40290471 0.38861310 0.50135974 0.30055582 0.47556530 0.53586550 0.34612198 0.49346268 0.59115643 0.48353695 0.57093364 0.30286735 0.46840459 0.57913178 0.40562200 0.65538117 0.64049128 0.58000692 0.69232596 0.62450861 0.49219892 0.62822717 0.62252262 0.32691252 0.55728436 0.57121120 0.58566945 0.53838917 0.54066859 0.48171100 0.54442176 0.62647911 0.49854797 0.60612481 0.82672988 0.47644550 0.61020296 0.78115366 0.57919040 0.57463156 0.75256298 0.49363645 0.66188292 0.75088101 0.31089676 0.70238162 0.80284330 0.52478222 0.66031255 0.41630150 0.36175359 0.68912057 0.39901419 0.51513889 0.54091569 0.29132783 0.41763313 0.57499862 0.36301279 0.30543878 0.53850467 0.40820907 0.58852438 0.56371334 0.29000995 0.59011353 0.61877732 0.43301343 0.67818157 0.64051935 0.35617130 0.68261523 0.63960650 0.26783092 0.29906016 0.62475548 0.21624865 0.38329732 position of ions in cartesian coordinates (Angst): 6.08676360 10.61119420 4.54341030 7.61366730 7.94584200 3.87421650 3.70350990 9.16771580 3.10682640 19.73027520 12.79876040 7.60115535 16.80932640 11.56056380 7.68999510 18.22309470 15.51809400 7.58159880 7.67118690 9.80359620 3.93776460 4.69049220 10.73022000 3.34318230 10.46616540 10.83768940 5.08717095 13.14993270 9.51163940 5.13654465 10.90378260 8.48204500 6.95637795 18.55401300 11.48017380 6.94114095 19.66351530 14.50575280 6.89343345 19.49415090 8.43651800 6.89695590 17.49158520 6.42634980 5.79581550 17.34575760 7.24367920 8.68907670 8.00082450 10.34754340 2.41204665 8.97163620 10.15342020 4.91736705 5.39612850 11.20708340 1.90822320 3.68434410 11.91865320 3.89440500 18.52387890 11.61156720 5.27786250 19.26655830 10.02314580 7.33678500 19.80531210 14.20596320 5.22560025 21.00981840 15.45251680 7.12396620 11.53268370 9.62016420 5.76075600 9.94692600 9.17709220 8.23000935 13.83419370 11.07961360 5.27368230 18.10052610 7.40813660 7.12317870 18.36774180 7.64485760 10.04208975 18.50053950 5.16932780 5.18516025 5.72349480 10.03670040 5.40935010 6.36496200 11.63227380 4.86726105 7.31629170 10.92864720 1.95933825 7.45103970 7.43846020 4.82804040 8.55307620 7.52129380 3.49524600 6.80398770 7.63696680 3.20826330 2.91886380 9.34341680 2.35015965 3.21862590 8.85831840 4.04857530 4.34226990 8.34086480 2.76139380 4.81850940 11.75480820 1.32883020 2.77172790 11.64919700 4.20750015 10.96141350 11.26594800 3.80194365 10.38495540 11.96735040 5.98849515 13.80329430 8.42076780 5.85446040 13.16683770 9.17583340 3.70193895 9.97260720 7.51834360 6.32114565 12.08714130 7.77226200 7.52039610 9.01667460 9.51130600 8.03798250 10.38365940 9.86925360 8.86734645 14.50610850 11.41867280 4.54301025 14.05213770 11.58263560 6.08433000 19.66143510 12.80982560 8.70010380 20.76977880 12.49017220 7.38298380 18.84681510 12.45045240 4.90368780 16.71853080 11.42422400 8.78504175 16.15167510 10.81337180 7.22566500 16.33265280 12.52958220 7.47821955 18.18374430 16.53459760 7.14668250 18.30608880 15.62307320 8.68785600 17.23894680 15.05125960 7.40454675 19.85648760 15.01762020 4.66345140 21.07144860 16.05686600 7.87173330 19.80937650 8.32603000 5.42630385 20.67361710 7.98028380 7.72708335 16.22747070 5.82655660 6.26449695 17.24995860 7.26025580 4.58158170 16.15514010 8.16418140 8.82786570 16.91140020 5.80019900 8.85170295 18.56331960 8.66026860 10.17272355 19.21558050 7.12342600 10.23922845 19.18819500 5.35661840 4.48590240 18.74266440 4.32497300 5.74945980 -------------------------------------------------------------------------------------------------------- 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 563019. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7987. 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 2389 Maximum index for augmentation-charges 1422 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.085 Maximum number of real-space cells 2x 3x 4 Maximum number of reciprocal cells 4x 3x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 330 total energy-change (2. order) : 0.1443535E+04 (-0.4415420E+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 = 13715.74496854 -Hartree energ DENC = -19241.62345991 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.34896511 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01013598 eigenvalues EBANDS = -1099.79585544 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1443.53470647 eV energy without entropy = 1443.52457049 energy(sigma->0) = 1443.53132781 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 435 total energy-change (2. order) :-0.1219992E+04 (-0.1144040E+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 = 13715.74496854 -Hartree energ DENC = -19241.62345991 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.34896511 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.05780272 eigenvalues EBANDS = -2319.83560560 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 223.54262305 eV energy without entropy = 223.48482033 energy(sigma->0) = 223.52335548 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5857291E+03 (-0.5824356E+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 = 13715.74496854 -Hartree energ DENC = -19241.62345991 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.34896511 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03031388 eigenvalues EBANDS = -2905.53722018 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -362.18648037 eV energy without entropy = -362.21679425 energy(sigma->0) = -362.19658500 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.7056561E+02 (-0.7027393E+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 = 13715.74496854 -Hartree energ DENC = -19241.62345991 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.34896511 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02530203 eigenvalues EBANDS = -2976.09781547 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -432.75208752 eV energy without entropy = -432.77738954 energy(sigma->0) = -432.76052153 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1602075E+01 (-0.1599524E+01) number of electron 184.0000140 magnetization augmentation part 8.2575823 magnetization Broyden mixing: rms(total) = 0.42478E+01 rms(broyden)= 0.42454E+01 rms(prec ) = 0.44088E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13715.74496854 -Hartree energ DENC = -19241.62345991 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.34896511 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02531355 eigenvalues EBANDS = -2977.69990162 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.35416215 eV energy without entropy = -434.37947569 energy(sigma->0) = -434.36260000 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4588811E+02 (-0.1493838E+02) number of electron 184.0000119 magnetization augmentation part 6.3501577 magnetization Broyden mixing: rms(total) = 0.20758E+01 rms(broyden)= 0.20751E+01 rms(prec ) = 0.21143E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1444 1.1444 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13715.74496854 -Hartree energ DENC = -19669.77615025 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 448.60775450 PAW double counting = 10085.19916407 -9939.66524962 entropy T*S EENTRO = 0.04789735 eigenvalues EBANDS = -2523.86613861 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.46604843 eV energy without entropy = -388.51394578 energy(sigma->0) = -388.48201421 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.3481360E+01 (-0.1295699E+01) number of electron 184.0000120 magnetization augmentation part 6.0707050 magnetization Broyden mixing: rms(total) = 0.10387E+01 rms(broyden)= 0.10385E+01 rms(prec ) = 0.10639E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2861 1.2861 1.2861 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13715.74496854 -Hartree energ DENC = -19809.59204214 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 456.67112774 PAW double counting = 14900.43241966 -14755.57840113 entropy T*S EENTRO = 0.02934363 eigenvalues EBANDS = -2387.93381045 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.98468857 eV energy without entropy = -385.01403219 energy(sigma->0) = -384.99446977 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1491690E+01 (-0.1881985E+00) number of electron 184.0000121 magnetization augmentation part 6.1611303 magnetization Broyden mixing: rms(total) = 0.42205E+00 rms(broyden)= 0.42201E+00 rms(prec ) = 0.44078E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4802 2.2898 1.0753 1.0753 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13715.74496854 -Hartree energ DENC = -19883.22252627 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 460.72805084 PAW double counting = 17115.87331231 -16971.22797256 entropy T*S EENTRO = 0.04591748 eigenvalues EBANDS = -2316.67645484 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49299890 eV energy without entropy = -383.53891638 energy(sigma->0) = -383.50830473 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5600087E+00 (-0.6110877E-01) number of electron 184.0000121 magnetization augmentation part 6.1320466 magnetization Broyden mixing: rms(total) = 0.10425E+00 rms(broyden)= 0.10412E+00 rms(prec ) = 0.12469E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3410 2.3063 1.1013 0.9782 0.9782 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13715.74496854 -Hartree energ DENC = -19966.99609899 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 464.95821843 PAW double counting = 18788.10972111 -18643.76004015 entropy T*S EENTRO = 0.04493497 eigenvalues EBANDS = -2236.27639969 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.93299019 eV energy without entropy = -382.97792516 energy(sigma->0) = -382.94796851 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.4645163E-01 (-0.2562660E-01) number of electron 184.0000121 magnetization augmentation part 6.1221599 magnetization Broyden mixing: rms(total) = 0.90389E-01 rms(broyden)= 0.90215E-01 rms(prec ) = 0.10687E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2338 2.2665 1.3451 1.0180 1.0180 0.5212 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13715.74496854 -Hartree energ DENC = -19984.63886369 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.41646144 PAW double counting = 18838.92437920 -18694.53781635 entropy T*S EENTRO = 0.04699397 eigenvalues EBANDS = -2219.08436726 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.88653856 eV energy without entropy = -382.93353253 energy(sigma->0) = -382.90220321 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.2978473E-01 (-0.2359947E-02) number of electron 184.0000120 magnetization augmentation part 6.1201557 magnetization Broyden mixing: rms(total) = 0.56683E-01 rms(broyden)= 0.56582E-01 rms(prec ) = 0.73140E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2587 2.0498 2.0498 1.0942 1.0942 0.7776 0.4867 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13715.74496854 -Hartree energ DENC = -19995.86981468 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.61091137 PAW double counting = 18831.51712496 -18687.08449964 entropy T*S EENTRO = 0.05048885 eigenvalues EBANDS = -2208.06763882 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.85675383 eV energy without entropy = -382.90724268 energy(sigma->0) = -382.87358344 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.2609676E-01 (-0.2125188E-02) number of electron 184.0000121 magnetization augmentation part 6.1209695 magnetization Broyden mixing: rms(total) = 0.32723E-01 rms(broyden)= 0.32694E-01 rms(prec ) = 0.48140E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3177 2.4488 2.4488 1.1159 1.1159 0.9784 0.6297 0.4865 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13715.74496854 -Hartree energ DENC = -20014.29661280 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.92728714 PAW double counting = 18817.81657140 -18673.32049311 entropy T*S EENTRO = 0.05092977 eigenvalues EBANDS = -2189.99501360 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.83065706 eV energy without entropy = -382.88158683 energy(sigma->0) = -382.84763365 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.1051841E-01 (-0.4299635E-02) number of electron 184.0000120 magnetization augmentation part 6.1174037 magnetization Broyden mixing: rms(total) = 0.46021E-01 rms(broyden)= 0.45914E-01 rms(prec ) = 0.55981E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2038 2.4905 2.4905 1.1021 1.1021 0.8357 0.8357 0.4608 0.3133 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13715.74496854 -Hartree energ DENC = -20033.22646477 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.25946836 PAW double counting = 18815.45257198 -18670.91713258 entropy T*S EENTRO = 0.05033540 eigenvalues EBANDS = -2171.42559118 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.82013866 eV energy without entropy = -382.87047406 energy(sigma->0) = -382.83691712 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1398853E-02 (-0.2875743E-02) number of electron 184.0000120 magnetization augmentation part 6.1174369 magnetization Broyden mixing: rms(total) = 0.21350E-01 rms(broyden)= 0.21207E-01 rms(prec ) = 0.31493E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2110 2.6873 2.6873 1.1171 1.1171 0.9405 0.8106 0.8106 0.4393 0.2898 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13715.74496854 -Hartree energ DENC = -20036.28141649 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.29258535 PAW double counting = 18808.41796837 -18663.87913862 entropy T*S EENTRO = 0.05073564 eigenvalues EBANDS = -2168.40614820 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.81873980 eV energy without entropy = -382.86947545 energy(sigma->0) = -382.83565168 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.4060641E-02 (-0.7351826E-03) number of electron 184.0000120 magnetization augmentation part 6.1155832 magnetization Broyden mixing: rms(total) = 0.17735E-01 rms(broyden)= 0.17700E-01 rms(prec ) = 0.25109E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2736 3.2912 2.5544 1.2805 1.2805 1.0701 1.0701 0.7397 0.7397 0.4333 0.2761 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13715.74496854 -Hartree energ DENC = -20047.26946870 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.42870535 PAW double counting = 18793.96082563 -18649.40526427 entropy T*S EENTRO = 0.05013529 eigenvalues EBANDS = -2157.57440786 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.82280044 eV energy without entropy = -382.87293573 energy(sigma->0) = -382.83951221 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1123538E-01 (-0.6580503E-03) number of electron 184.0000120 magnetization augmentation part 6.1143188 magnetization Broyden mixing: rms(total) = 0.16176E-01 rms(broyden)= 0.16126E-01 rms(prec ) = 0.20363E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2558 3.5211 2.5237 1.3847 1.3847 1.0176 1.0176 0.7975 0.7975 0.6583 0.4402 0.2707 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13715.74496854 -Hartree energ DENC = -20058.26098994 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.52922903 PAW double counting = 18775.56529019 -18631.00248846 entropy T*S EENTRO = 0.05129034 eigenvalues EBANDS = -2146.70304113 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.83403582 eV energy without entropy = -382.88532616 energy(sigma->0) = -382.85113260 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.6067903E-02 (-0.2589606E-03) number of electron 184.0000120 magnetization augmentation part 6.1141226 magnetization Broyden mixing: rms(total) = 0.93706E-02 rms(broyden)= 0.93602E-02 rms(prec ) = 0.12950E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3101 4.1106 2.4586 1.8925 1.2526 1.0957 1.0957 1.0486 0.7544 0.7544 0.5454 0.4414 0.2712 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13715.74496854 -Hartree energ DENC = -20062.20940163 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.55454348 PAW double counting = 18769.58674081 -18625.02234333 entropy T*S EENTRO = 0.05043297 eigenvalues EBANDS = -2142.78675016 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.84010373 eV energy without entropy = -382.89053670 energy(sigma->0) = -382.85691472 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.1033026E-01 (-0.1689367E-03) number of electron 184.0000120 magnetization augmentation part 6.1142694 magnetization Broyden mixing: rms(total) = 0.77180E-02 rms(broyden)= 0.76902E-02 rms(prec ) = 0.99501E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3896 5.0322 2.4489 2.4489 1.1558 1.1558 1.0860 1.0860 0.7695 0.7695 0.8243 0.5773 0.4394 0.2714 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13715.74496854 -Hartree energ DENC = -20068.08555295 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.58209212 PAW double counting = 18765.39299039 -18620.82533057 entropy T*S EENTRO = 0.04996842 eigenvalues EBANDS = -2136.95127553 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.85043399 eV energy without entropy = -382.90040240 energy(sigma->0) = -382.86709012 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.7534553E-02 (-0.8361710E-04) number of electron 184.0000120 magnetization augmentation part 6.1142734 magnetization Broyden mixing: rms(total) = 0.42148E-02 rms(broyden)= 0.42032E-02 rms(prec ) = 0.55505E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4266 5.5847 2.6437 2.3728 1.3539 1.1031 1.1031 1.1250 1.1250 0.7566 0.7566 0.7812 0.5554 0.4394 0.2714 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13715.74496854 -Hartree energ DENC = -20071.61566801 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.59482222 PAW double counting = 18763.93956567 -18619.37098034 entropy T*S EENTRO = 0.05036102 eigenvalues EBANDS = -2133.44274324 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.85796854 eV energy without entropy = -382.90832956 energy(sigma->0) = -382.87475554 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.5916723E-02 (-0.4664563E-04) number of electron 184.0000120 magnetization augmentation part 6.1139607 magnetization Broyden mixing: rms(total) = 0.37135E-02 rms(broyden)= 0.37071E-02 rms(prec ) = 0.46026E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4720 6.1699 2.9290 2.4042 1.4665 1.4665 1.2170 1.0463 1.0463 0.8085 0.8085 0.7330 0.7330 0.5408 0.4398 0.2714 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13715.74496854 -Hartree energ DENC = -20073.08838855 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.59264546 PAW double counting = 18765.81934292 -18621.25033288 entropy T*S EENTRO = 0.05056954 eigenvalues EBANDS = -2131.97439589 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.86388526 eV energy without entropy = -382.91445480 energy(sigma->0) = -382.88074177 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.5639316E-02 (-0.2626477E-04) number of electron 184.0000120 magnetization augmentation part 6.1137879 magnetization Broyden mixing: rms(total) = 0.38272E-02 rms(broyden)= 0.38239E-02 rms(prec ) = 0.44759E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5138 6.8256 3.2507 2.3915 1.9217 1.2636 1.2636 0.9179 0.9179 0.9767 0.9767 0.7860 0.7413 0.7413 0.4394 0.5351 0.2714 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13715.74496854 -Hartree energ DENC = -20074.07917599 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.58671822 PAW double counting = 18770.66227993 -18626.09351029 entropy T*S EENTRO = 0.05055009 eigenvalues EBANDS = -2130.98306068 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.86952458 eV energy without entropy = -382.92007466 energy(sigma->0) = -382.88637461 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.3061034E-02 (-0.1466891E-04) number of electron 184.0000120 magnetization augmentation part 6.1137940 magnetization Broyden mixing: rms(total) = 0.12959E-02 rms(broyden)= 0.12839E-02 rms(prec ) = 0.17275E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5774 7.3333 3.5938 2.2863 2.2863 1.3768 1.2153 1.2153 0.9345 0.9345 1.0408 1.0408 0.8585 0.7267 0.7267 0.4394 0.5354 0.2714 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13715.74496854 -Hartree energ DENC = -20074.57374213 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.58191506 PAW double counting = 18772.65584670 -18628.08649512 entropy T*S EENTRO = 0.05037608 eigenvalues EBANDS = -2130.48716034 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.87258561 eV energy without entropy = -382.92296169 energy(sigma->0) = -382.88937764 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.2812306E-02 (-0.1707135E-04) number of electron 184.0000120 magnetization augmentation part 6.1138668 magnetization Broyden mixing: rms(total) = 0.11373E-02 rms(broyden)= 0.11347E-02 rms(prec ) = 0.13501E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6200 7.7292 4.1360 2.4890 2.4890 1.6161 1.2255 1.2255 0.9287 0.9287 1.0064 1.0064 0.8285 0.8285 0.7386 0.7386 0.4394 0.5341 0.2714 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13715.74496854 -Hartree energ DENC = -20074.79849192 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.57578069 PAW double counting = 18773.08047495 -18628.51066406 entropy T*S EENTRO = 0.05036613 eigenvalues EBANDS = -2130.25953784 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.87539792 eV energy without entropy = -382.92576405 energy(sigma->0) = -382.89218663 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.1029032E-02 (-0.4194338E-05) number of electron 184.0000120 magnetization augmentation part 6.1138253 magnetization Broyden mixing: rms(total) = 0.80882E-03 rms(broyden)= 0.80865E-03 rms(prec ) = 0.93450E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6388 7.9645 4.4382 2.5895 2.5895 1.5096 1.5096 1.0316 1.0316 1.0508 1.0508 0.9433 0.9433 1.0153 0.7309 0.7309 0.7638 0.4394 0.5342 0.2714 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13715.74496854 -Hartree energ DENC = -20074.92674318 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.57523205 PAW double counting = 18773.76178774 -18629.19206924 entropy T*S EENTRO = 0.05037765 eigenvalues EBANDS = -2130.13168610 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.87642695 eV energy without entropy = -382.92680460 energy(sigma->0) = -382.89321950 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 246 total energy-change (2. order) :-0.4690714E-03 (-0.2116103E-05) number of electron 184.0000120 magnetization augmentation part 6.1137380 magnetization Broyden mixing: rms(total) = 0.55264E-03 rms(broyden)= 0.55223E-03 rms(prec ) = 0.65407E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6458 8.1649 4.8626 2.6389 2.6389 1.5808 1.5808 1.0513 1.0513 1.0592 1.0592 1.0650 0.9283 0.9283 0.7987 0.7987 0.7315 0.7315 0.4394 0.5343 0.2714 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13715.74496854 -Hartree energ DENC = -20074.96974107 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.57489118 PAW double counting = 18773.50475081 -18628.93514518 entropy T*S EENTRO = 0.05037387 eigenvalues EBANDS = -2130.08869978 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.87689602 eV energy without entropy = -382.92726990 energy(sigma->0) = -382.89368731 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.2328703E-03 (-0.7139594E-06) number of electron 184.0000120 magnetization augmentation part 6.1137159 magnetization Broyden mixing: rms(total) = 0.41100E-03 rms(broyden)= 0.41064E-03 rms(prec ) = 0.47689E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6590 8.3120 5.1039 2.7005 2.7005 1.8394 1.4561 1.0589 1.0589 1.1174 1.1174 0.9572 0.9572 1.0153 1.0153 0.8620 0.8620 0.7297 0.7297 0.4394 0.5343 0.2714 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13715.74496854 -Hartree energ DENC = -20074.99658970 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.57475963 PAW double counting = 18773.22878619 -18628.65924137 entropy T*S EENTRO = 0.05039316 eigenvalues EBANDS = -2130.06191093 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.87712889 eV energy without entropy = -382.92752205 energy(sigma->0) = -382.89392661 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.1696812E-03 (-0.5400735E-06) number of electron 184.0000120 magnetization augmentation part 6.1137154 magnetization Broyden mixing: rms(total) = 0.29238E-03 rms(broyden)= 0.29192E-03 rms(prec ) = 0.34335E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7212 8.4336 5.6625 3.1669 2.6184 2.3214 1.7211 1.1658 1.1658 0.9497 0.9497 1.1334 1.1334 1.0065 1.0065 0.9462 0.9462 0.8315 0.7312 0.7312 0.4394 0.5343 0.2714 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13715.74496854 -Hartree energ DENC = -20075.02047553 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.57469742 PAW double counting = 18772.70280939 -18628.13329257 entropy T*S EENTRO = 0.05040872 eigenvalues EBANDS = -2130.03812012 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.87729857 eV energy without entropy = -382.92770729 energy(sigma->0) = -382.89410148 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1391864E-03 (-0.6613513E-06) number of electron 184.0000120 magnetization augmentation part 6.1137688 magnetization Broyden mixing: rms(total) = 0.25816E-03 rms(broyden)= 0.25792E-03 rms(prec ) = 0.27909E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7053 8.5263 5.8051 3.2542 2.4770 2.4770 1.7367 1.1305 1.1305 1.3308 0.9803 0.9803 1.0810 1.0810 0.9723 0.9723 0.7305 0.7305 0.8614 0.8614 0.8574 0.2714 0.4394 0.5343 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13715.74496854 -Hartree energ DENC = -20075.03815974 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.57444669 PAW double counting = 18772.31659217 -18627.74703950 entropy T*S EENTRO = 0.05040123 eigenvalues EBANDS = -2130.02035275 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.87743776 eV energy without entropy = -382.92783899 energy(sigma->0) = -382.89423817 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.2271283E-04 (-0.1432562E-06) number of electron 184.0000120 magnetization augmentation part 6.1137681 magnetization Broyden mixing: rms(total) = 0.16854E-03 rms(broyden)= 0.16849E-03 rms(prec ) = 0.18676E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7184 8.5997 5.9796 3.5225 2.5191 2.5191 1.7223 1.3387 1.3387 1.2068 1.2068 1.1366 1.1366 0.9677 0.9677 0.2714 0.9488 0.9488 0.4394 0.7304 0.7304 0.5343 0.8972 0.7901 0.7901 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13715.74496854 -Hartree energ DENC = -20075.04602612 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.57461076 PAW double counting = 18772.45036905 -18627.88086881 entropy T*S EENTRO = 0.05039699 eigenvalues EBANDS = -2130.01261648 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.87746047 eV energy without entropy = -382.92785746 energy(sigma->0) = -382.89425947 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 192 total energy-change (2. order) :-0.3010234E-04 (-0.2190705E-06) number of electron 184.0000120 magnetization augmentation part 6.1137408 magnetization Broyden mixing: rms(total) = 0.14822E-03 rms(broyden)= 0.14803E-03 rms(prec ) = 0.16047E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6890 8.6056 6.0955 3.5382 2.5218 2.5218 1.7823 1.1750 1.1750 1.2312 1.2312 1.1199 1.1199 0.9478 0.9478 0.9914 0.9914 0.9061 0.9061 0.7307 0.7307 0.8921 0.8174 0.2714 0.4394 0.5343 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13715.74496854 -Hartree energ DENC = -20075.05570017 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.57476856 PAW double counting = 18772.53797553 -18627.96852761 entropy T*S EENTRO = 0.05039219 eigenvalues EBANDS = -2130.00307320 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.87749057 eV energy without entropy = -382.92788276 energy(sigma->0) = -382.89428797 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.7590663E-05 (-0.4946896E-07) number of electron 184.0000120 magnetization augmentation part 6.1137408 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13715.74496854 -Hartree energ DENC = -20075.05591649 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.57462647 PAW double counting = 18772.54283015 -18627.97334191 entropy T*S EENTRO = 0.05039400 eigenvalues EBANDS = -2130.00276452 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.87749816 eV energy without entropy = -382.92789217 energy(sigma->0) = -382.89429617 -------------------------------------------------------------------------------------------------------- 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 -57.5989 2 -57.2922 3 -58.0211 4 -57.6585 5 -57.7599 6 -58.0700 7 -93.0338 8 -93.4884 9 -92.9971 10 -92.7420 11 -92.7855 12 -93.3968 13 -93.5832 14 -93.2308 15 -92.8240 16 -92.8546 17 -79.3065 18 -79.6236 19 -80.5409 20 -80.2927 21 -79.5626 22 -79.7830 23 -80.3955 24 -80.1671 25 -71.9452 26 -72.2152 27 -72.2950 28 -71.9854 29 -72.1635 30 -72.3431 31 -41.7673 32 -41.6789 33 -43.1512 34 -41.1693 35 -41.1016 36 -41.2331 37 -41.8326 38 -41.8427 39 -41.7728 40 -44.6979 41 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----------------------------------------------------------------------------------- 6.08676 10.61119 4.54341 0.558690 -0.319379 0.074077 7.61367 7.94584 3.87422 -0.073083 -0.198476 0.042598 3.70351 9.16772 3.10683 -0.049053 -0.034882 -0.011126 19.73028 12.79876 7.60116 0.131474 -0.045639 0.140005 16.80933 11.56056 7.69000 0.051103 0.080196 -0.012280 18.22309 15.51809 7.58160 -0.275639 0.003173 -0.132674 7.67119 9.80360 3.93776 0.627245 -0.118090 -0.110573 4.69049 10.73022 3.34318 0.157593 -0.234414 0.291078 10.46617 10.83769 5.08717 -0.309323 -1.117169 0.242631 13.14993 9.51164 5.13654 -0.390391 0.458224 0.090698 10.90378 8.48204 6.95638 -0.237079 0.243411 -0.053302 18.55401 11.48017 6.94114 0.367020 -0.207290 -0.141143 19.66352 14.50575 6.89343 0.077538 0.330190 -0.219221 19.49415 8.43652 6.89696 0.074588 0.062702 -0.069283 17.49159 6.42635 5.79582 0.239909 0.297020 -0.418486 17.34576 7.24368 8.68908 -0.097593 -0.182014 0.720718 8.00082 10.34754 2.41205 -0.531080 0.802927 -0.590035 8.97164 10.15342 4.91737 -0.277958 0.343408 0.046816 5.39613 11.20708 1.90822 -0.568120 0.691339 -0.545073 3.68434 11.91865 3.89441 -1.709507 0.069966 0.386900 18.52388 11.61157 5.27786 -0.432794 -0.354635 0.477096 19.26656 10.02315 7.33679 -0.430297 -0.123128 -0.188316 19.80531 14.20596 5.22560 -0.621194 0.766135 0.102360 21.00982 15.45252 7.12397 0.320407 -0.170601 -0.076434 11.53268 9.62016 5.76076 -0.299580 -0.311279 0.191409 9.94693 9.17709 8.23001 0.982754 0.505986 0.607841 13.83419 11.07961 5.27368 0.950299 0.026972 -2.640044 18.10053 7.40814 7.12318 0.121172 0.038127 -0.178903 18.36774 7.64486 10.04209 -0.171119 1.046552 -0.199182 18.50054 5.16933 5.18516 -0.328309 -1.126539 1.266856 5.72349 10.03670 5.40935 0.005516 0.149490 0.219848 6.36496 11.63227 4.86726 -0.192856 -0.108208 0.065877 7.31629 10.92865 1.95934 0.677263 -0.830294 0.681371 7.45104 7.43846 4.82804 -0.132136 0.097650 0.360250 8.55308 7.52129 3.49525 0.066433 0.156589 -0.215172 6.80399 7.63697 3.20826 -0.146451 -0.176980 -0.249228 2.91886 9.34342 2.35016 0.042704 -0.120288 0.059884 3.21863 8.85832 4.04858 0.018321 -0.021133 -0.095579 4.34227 8.34086 2.76139 -0.074301 -0.011525 -0.018854 4.81851 11.75481 1.32883 0.418732 -0.342261 0.253601 2.77173 11.64920 4.20750 1.328294 0.400404 -0.526852 10.96141 11.26595 3.80194 0.375382 0.251367 -0.801916 10.38496 11.96735 5.98850 -0.170746 0.647388 0.529150 13.80329 8.42077 5.85446 0.334018 -0.415581 0.373988 13.16684 9.17583 3.70194 0.066781 0.040637 -0.379898 9.97261 7.51834 6.32115 -0.033909 -0.133470 -0.112855 12.08714 7.77226 7.52040 -0.050836 0.081480 0.087931 9.01667 9.51131 8.03798 -0.541180 -0.015951 -0.294381 10.38366 9.86925 8.86735 -0.129688 -0.543652 -0.385635 14.50611 11.41867 4.54301 -0.802927 -0.570491 0.573613 14.05214 11.58264 6.08433 0.109881 0.653227 1.840677 19.66144 12.80983 8.70010 -0.066069 0.146319 0.075936 20.76978 12.49017 7.38298 -0.088147 -0.271289 -0.063571 18.84682 12.45045 4.90369 0.199697 0.209869 0.047534 16.71853 11.42422 8.78504 0.344243 -0.071870 -0.207390 16.15168 10.81337 7.22566 0.074805 -0.193233 -0.091854 16.33265 12.52958 7.47822 0.119054 0.163381 -0.099128 18.18374 16.53460 7.14668 0.038267 -0.148552 0.090014 18.30609 15.62307 8.68786 0.146416 -0.053552 -0.388789 17.23895 15.05126 7.40455 0.074408 -0.004008 -0.053420 19.85649 15.01762 4.66345 0.028692 -0.656351 0.426426 21.07145 16.05687 7.87173 -0.077205 0.112800 0.238552 19.80938 8.32603 5.42630 0.038816 0.070595 0.234356 20.67362 7.98028 7.72708 -0.304700 0.096694 -0.187720 16.22747 5.82656 6.26450 -0.182109 -0.117431 0.189779 17.24996 7.26026 4.58158 0.011563 0.109699 0.096499 16.15514 8.16418 8.82787 0.226727 -0.178352 -0.074775 16.91140 5.80020 8.85170 0.098716 0.366301 -0.066378 18.56332 8.66027 10.17272 -0.172801 -0.862966 -0.043798 19.21558 7.12343 10.23923 0.099070 -0.159609 -0.040403 19.18819 5.35662 4.48590 0.574293 0.141987 -0.549544 18.74266 4.32497 5.74946 -0.209705 0.888377 -0.593159 ----------------------------------------------------------------------------------- total drift: 0.003633 -0.018023 0.015509 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -382.8774981645 eV energy without entropy= -382.9278921691 energy(sigma->0) = -382.89429617 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.500 0.013 2.185 2 0.674 1.514 0.018 2.206 3 0.671 1.505 0.017 2.193 4 0.672 1.495 0.013 2.181 5 0.671 1.493 0.017 2.181 6 0.670 1.489 0.017 2.176 7 0.666 0.956 0.331 1.953 8 0.676 0.977 0.332 1.986 9 0.682 0.983 0.272 1.937 10 0.682 1.004 0.249 1.935 11 0.679 0.976 0.229 1.884 12 0.661 0.932 0.314 1.907 13 0.670 0.949 0.310 1.929 14 0.670 0.944 0.260 1.874 15 0.678 0.984 0.238 1.900 16 0.678 0.966 0.231 1.875 17 1.242 2.940 0.009 4.191 18 1.234 2.969 0.004 4.207 19 1.245 2.942 0.010 4.197 20 1.245 2.933 0.010 4.188 21 1.242 2.949 0.010 4.200 22 1.237 2.956 0.005 4.198 23 1.246 2.924 0.010 4.179 24 1.244 2.952 0.010 4.206 25 0.974 2.192 0.006 3.172 26 0.968 2.218 0.014 3.200 27 0.965 2.246 0.014 3.224 28 0.974 2.194 0.006 3.174 29 0.966 2.213 0.014 3.193 30 0.962 2.234 0.013 3.209 31 0.160 0.002 0.000 0.162 32 0.158 0.002 0.000 0.160 33 0.141 0.005 0.000 0.147 34 0.163 0.002 0.000 0.166 35 0.161 0.002 0.000 0.164 36 0.164 0.002 0.000 0.166 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 0.150 0.005 0.000 0.156 41 0.145 0.005 0.000 0.151 42 0.158 0.001 0.000 0.158 43 0.158 0.001 0.000 0.159 44 0.156 0.001 0.000 0.157 45 0.154 0.001 0.000 0.155 46 0.153 0.001 0.000 0.154 47 0.151 0.001 0.000 0.152 48 0.164 0.004 0.000 0.168 49 0.157 0.004 0.000 0.161 50 0.153 0.003 0.000 0.157 51 0.172 0.005 0.000 0.177 52 0.160 0.002 0.000 0.162 53 0.158 0.002 0.000 0.160 54 0.150 0.006 0.000 0.156 55 0.160 0.002 0.000 0.162 56 0.161 0.002 0.000 0.164 57 0.162 0.002 0.000 0.165 58 0.160 0.002 0.000 0.163 59 0.158 0.002 0.000 0.161 60 0.161 0.002 0.000 0.163 61 0.150 0.005 0.000 0.155 62 0.157 0.006 0.000 0.163 63 0.150 0.001 0.000 0.151 64 0.150 0.001 0.000 0.150 65 0.153 0.001 0.000 0.154 66 0.151 0.001 0.000 0.152 67 0.150 0.001 0.000 0.150 68 0.149 0.001 0.000 0.150 69 0.155 0.004 0.000 0.159 70 0.162 0.004 0.000 0.166 71 0.166 0.004 0.000 0.170 72 0.154 0.004 0.000 0.158 -------------------------------------------------- tot 33.09 55.63 3.00 91.73 total amount of memory used by VASP MPI-rank0 563019. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7987. 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): 707.817 User time (sec): 633.418 System time (sec): 74.399 Elapsed time (sec): 709.516 Maximum memory used (kb): 1292940. Average memory used (kb): N/A Minor page faults: 382128 Major page faults: 0 Voluntary context switches: 12860