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 07:00:03 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 0.234 0.524 0.356- 31 1.10 32 1.11 8 1.83 7 1.85 2 0.287 0.392 0.310- 34 1.09 36 1.10 35 1.10 7 1.87 3 0.157 0.452 0.258- 37 1.10 39 1.10 38 1.11 8 1.87 4 0.671 0.656 0.456- 53 1.12 12 1.52 13 2.12 5 0.622 0.608 0.628- 6 0.577 0.777 0.453- 59 1.11 60 1.11 58 1.12 13 1.98 7 0.286 0.486 0.315- 18 1.65 17 1.65 1 1.85 2 1.87 8 0.188 0.532 0.276- 20 1.65 19 1.67 1 1.83 3 1.87 9 0.373 0.536 0.384- 42 1.42 43 1.56 18 1.66 25 1.83 10 0.421 0.439 0.286- 25 2.21 11 0.389 0.413 0.522- 47 1.54 46 1.55 25 1.72 26 1.76 12 0.639 0.598 0.457- 52 1.36 4 1.52 22 1.98 13 0.633 0.736 0.406- 23 1.69 24 1.69 6 1.98 4 2.12 14 0.621 0.422 0.408- 64 1.46 63 1.57 22 1.66 28 1.79 15 0.552 0.324 0.337- 65 1.50 66 1.52 28 1.66 30 1.79 16 0.549 0.368 0.536- 67 1.52 68 1.54 29 1.60 28 1.89 17 0.299 0.513 0.214- 33 1.00 7 1.65 18 0.320 0.516 0.392- 7 1.65 9 1.66 19 0.213 0.563 0.185- 40 0.99 8 1.67 20 0.153 0.590 0.308- 41 0.98 8 1.65 21 0.566 0.599 0.364- 22 0.628 0.502 0.429- 14 1.66 12 1.98 23 0.624 0.718 0.297- 61 0.97 13 1.69 24 0.676 0.790 0.417- 62 0.97 13 1.69 25 0.392 0.453 0.420- 11 1.72 9 1.83 10 2.21 26 0.362 0.454 0.611- 48 0.99 49 1.00 11 1.76 27 0.340 0.590 0.146- 28 0.571 0.373 0.419- 15 1.66 14 1.79 16 1.89 29 0.585 0.387 0.610- 69 1.03 70 1.05 16 1.60 30 0.585 0.258 0.290- 72 0.98 71 1.00 15 1.79 31 0.223 0.495 0.415- 1 1.10 32 0.244 0.574 0.380- 1 1.11 33 0.276 0.540 0.185- 17 1.00 34 0.281 0.368 0.375- 2 1.09 35 0.318 0.372 0.284- 2 1.10 36 0.260 0.376 0.265- 2 1.10 37 0.130 0.460 0.209- 3 1.10 38 0.141 0.436 0.321- 3 1.11 39 0.178 0.411 0.236- 3 1.10 40 0.193 0.582 0.140- 19 0.99 41 0.124 0.576 0.333- 20 0.98 42 0.387 0.553 0.297- 9 1.42 43 0.381 0.593 0.453- 9 1.56 44 0.490 0.476 0.397- 45 0.453 0.372 0.229- 46 0.358 0.357 0.486- 11 1.55 47 0.434 0.384 0.554- 11 1.54 48 0.333 0.474 0.593- 26 0.99 49 0.379 0.488 0.648- 26 1.00 50 0.445 0.545 0.292- 51 0.267 0.616 0.207- 52 0.637 0.647 0.520- 12 1.36 53 0.709 0.655 0.458- 4 1.12 54 0.583 0.619 0.288- 55 0.609 0.640 0.713- 56 0.690 0.476 0.637- 57 0.554 0.587 0.514- 58 0.575 0.829 0.423- 6 1.12 59 0.578 0.785 0.526- 6 1.11 60 0.544 0.756 0.438- 6 1.11 61 0.626 0.755 0.255- 23 0.97 62 0.673 0.815 0.473- 24 0.97 63 0.628 0.418 0.304- 14 1.57 64 0.659 0.401 0.461- 14 1.46 65 0.510 0.292 0.368- 15 1.50 66 0.543 0.368 0.257- 15 1.52 67 0.513 0.420 0.561- 16 1.52 68 0.529 0.298 0.541- 16 1.54 69 0.587 0.435 0.632- 29 1.03 70 0.613 0.359 0.634- 29 1.05 71 0.609 0.273 0.249- 30 1.00 72 0.594 0.222 0.330- 30 0.98 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) 0.233804020 0.523660530 0.356471710 0.286647960 0.392165960 0.310314780 0.156621950 0.452454010 0.258467860 0.671343220 0.656217330 0.456278180 0.621891460 0.608410930 0.628283050 0.577345130 0.777248430 0.453177510 0.286028340 0.485512510 0.314715600 0.188384170 0.531995030 0.275951540 0.373496540 0.535700630 0.384273930 0.420584470 0.438605430 0.286309300 0.388654280 0.413039670 0.521808820 0.639051610 0.597586680 0.457143830 0.632649210 0.736417460 0.405724650 0.620501430 0.421772600 0.407578220 0.552205830 0.324268390 0.337147790 0.548716880 0.368330070 0.536180420 0.299468120 0.512610200 0.214138580 0.319868130 0.515962890 0.391565360 0.213129920 0.562524000 0.184541880 0.152740430 0.589895280 0.307870020 0.565707670 0.598796310 0.363660730 0.627575430 0.502481330 0.429233870 0.623525540 0.718329760 0.297283870 0.675845420 0.790026350 0.417107090 0.392159880 0.453175540 0.420481520 0.362124540 0.454037340 0.610721880 0.340001320 0.589976790 0.146118140 0.570825580 0.372747980 0.418696850 0.585430390 0.386707520 0.610006000 0.584676630 0.258117070 0.290349140 0.223160410 0.494933050 0.415479430 0.243991980 0.574136570 0.379815200 0.275877840 0.539636330 0.184539510 0.280981840 0.368023380 0.374719790 0.318044460 0.372061350 0.284024280 0.259902650 0.376476410 0.265247710 0.130106900 0.459761530 0.208866320 0.140719100 0.436209740 0.321366840 0.178018820 0.411133850 0.235853300 0.192537080 0.581818040 0.139604320 0.123851830 0.576349590 0.332517180 0.386721050 0.552850320 0.296627090 0.381140630 0.592781480 0.453241410 0.490211570 0.475954930 0.396629080 0.452919080 0.371906860 0.228573290 0.357975900 0.357225590 0.485617190 0.433708000 0.384321680 0.553594020 0.333017510 0.474047110 0.593488800 0.378532420 0.487833620 0.647677650 0.445042270 0.545329790 0.291908780 0.267370430 0.616286550 0.206785240 0.636949990 0.646744400 0.519541850 0.708528810 0.655312770 0.458308810 0.582609700 0.619444160 0.287525850 0.608858440 0.639847470 0.712608660 0.690160210 0.475625460 0.636907080 0.554217820 0.586616980 0.514439720 0.575437790 0.828512360 0.423340670 0.578198720 0.785343170 0.526204190 0.544020260 0.755818090 0.438365300 0.625867470 0.755257120 0.255284720 0.672810740 0.814703550 0.472713560 0.627874760 0.418488130 0.303849900 0.659045870 0.401135720 0.460711420 0.509808160 0.292062910 0.367619340 0.542793860 0.368040460 0.256727090 0.513489130 0.419584570 0.560719460 0.528910980 0.297569440 0.541042950 0.587208220 0.435303750 0.632379920 0.612843340 0.359495840 0.633835780 0.609232170 0.272708020 0.249491140 0.593974130 0.221836800 0.330412010 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) 0.23380402 0.52366053 0.35647171 0.28664796 0.39216596 0.31031478 0.15662195 0.45245401 0.25846786 0.67134322 0.65621733 0.45627818 0.62189146 0.60841093 0.62828305 0.57734513 0.77724843 0.45317751 0.28602834 0.48551251 0.31471560 0.18838417 0.53199503 0.27595154 0.37349654 0.53570063 0.38427393 0.42058447 0.43860543 0.28630930 0.38865428 0.41303967 0.52180882 0.63905161 0.59758668 0.45714383 0.63264921 0.73641746 0.40572465 0.62050143 0.42177260 0.40757822 0.55220583 0.32426839 0.33714779 0.54871688 0.36833007 0.53618042 0.29946812 0.51261020 0.21413858 0.31986813 0.51596289 0.39156536 0.21312992 0.56252400 0.18454188 0.15274043 0.58989528 0.30787002 0.56570767 0.59879631 0.36366073 0.62757543 0.50248133 0.42923387 0.62352554 0.71832976 0.29728387 0.67584542 0.79002635 0.41710709 0.39215988 0.45317554 0.42048152 0.36212454 0.45403734 0.61072188 0.34000132 0.58997679 0.14611814 0.57082558 0.37274798 0.41869685 0.58543039 0.38670752 0.61000600 0.58467663 0.25811707 0.29034914 0.22316041 0.49493305 0.41547943 0.24399198 0.57413657 0.37981520 0.27587784 0.53963633 0.18453951 0.28098184 0.36802338 0.37471979 0.31804446 0.37206135 0.28402428 0.25990265 0.37647641 0.26524771 0.13010690 0.45976153 0.20886632 0.14071910 0.43620974 0.32136684 0.17801882 0.41113385 0.23585330 0.19253708 0.58181804 0.13960432 0.12385183 0.57634959 0.33251718 0.38672105 0.55285032 0.29662709 0.38114063 0.59278148 0.45324141 0.49021157 0.47595493 0.39662908 0.45291908 0.37190686 0.22857329 0.35797590 0.35722559 0.48561719 0.43370800 0.38432168 0.55359402 0.33301751 0.47404711 0.59348880 0.37853242 0.48783362 0.64767765 0.44504227 0.54532979 0.29190878 0.26737043 0.61628655 0.20678524 0.63694999 0.64674440 0.51954185 0.70852881 0.65531277 0.45830881 0.58260970 0.61944416 0.28752585 0.60885844 0.63984747 0.71260866 0.69016021 0.47562546 0.63690708 0.55421782 0.58661698 0.51443972 0.57543779 0.82851236 0.42334067 0.57819872 0.78534317 0.52620419 0.54402026 0.75581809 0.43836530 0.62586747 0.75525712 0.25528472 0.67281074 0.81470355 0.47271356 0.62787476 0.41848813 0.30384990 0.65904587 0.40113572 0.46071142 0.50980816 0.29206291 0.36761934 0.54279386 0.36804046 0.25672709 0.51348913 0.41958457 0.56071946 0.52891098 0.29756944 0.54104295 0.58720822 0.43530375 0.63237992 0.61284334 0.35949584 0.63383578 0.60923217 0.27270802 0.24949114 0.59397413 0.22183680 0.33041201 position of ions in cartesian coordinates (Angst): 7.01412060 10.47321060 5.34707565 8.59943880 7.84331920 4.65472170 4.69865850 9.04908020 3.87701790 20.14029660 13.12434660 6.84417270 18.65674380 12.16821860 9.42424575 17.32035390 15.54496860 6.79766265 8.58085020 9.71025020 4.72073400 5.65152510 10.63990060 4.13927310 11.20489620 10.71401260 5.76410895 12.61753410 8.77210860 4.29463950 11.65962840 8.26079340 7.82713230 19.17154830 11.95173360 6.85715745 18.97947630 14.72834920 6.08586975 18.61504290 8.43545200 6.11367330 16.56617490 6.48536780 5.05721685 16.46150640 7.36660140 8.04270630 8.98404360 10.25220400 3.21207870 9.59604390 10.31925780 5.87348040 6.39389760 11.25048000 2.76812820 4.58221290 11.79790560 4.61805030 16.97123010 11.97592620 5.45491095 18.82726290 10.04962660 6.43850805 18.70576620 14.36659520 4.45925805 20.27536260 15.80052700 6.25660635 11.76479640 9.06351080 6.30722280 10.86373620 9.08074680 9.16082820 10.20003960 11.79953580 2.19177210 17.12476740 7.45495960 6.28045275 17.56291170 7.73415040 9.15009000 17.54029890 5.16234140 4.35523710 6.69481230 9.89866100 6.23219145 7.31975940 11.48273140 5.69722800 8.27633520 10.79272660 2.76809265 8.42945520 7.36046760 5.62079685 9.54133380 7.44122700 4.26036420 7.79707950 7.52952820 3.97871565 3.90320700 9.19523060 3.13299480 4.22157300 8.72419480 4.82050260 5.34056460 8.22267700 3.53779950 5.77611240 11.63636080 2.09406480 3.71555490 11.52699180 4.98775770 11.60163150 11.05700640 4.44940635 11.43421890 11.85562960 6.79862115 14.70634710 9.51909860 5.94943620 13.58757240 7.43813720 3.42859935 10.73927700 7.14451180 7.28425785 13.01124000 7.68643360 8.30391030 9.99052530 9.48094220 8.90233200 11.35597260 9.75667240 9.71516475 13.35126810 10.90659580 4.37863170 8.02111290 12.32573100 3.10177860 19.10849970 12.93488800 7.79312775 21.25586430 13.10625540 6.87463215 17.47829100 12.38888320 4.31288775 18.26575320 12.79694940 10.68912990 20.70480630 9.51250920 9.55360620 16.62653460 11.73233960 7.71659580 17.26313370 16.57024720 6.35011005 17.34596160 15.70686340 7.89306285 16.32060780 15.11636180 6.57547950 18.77602410 15.10514240 3.82927080 20.18432220 16.29407100 7.09070340 18.83624280 8.36976260 4.55774850 19.77137610 8.02271440 6.91067130 15.29424480 5.84125820 5.51429010 16.28381580 7.36080920 3.85090635 15.40467390 8.39169140 8.41079190 15.86732940 5.95138880 8.11564425 17.61624660 8.70607500 9.48569880 18.38530020 7.18991680 9.50753670 18.27696510 5.45416040 3.74236710 17.81922390 4.43673600 4.95618015 -------------------------------------------------------------------------------------------------------- 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 563023. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7991. 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 2397 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) : 0.1376384E+04 (-0.4361863E+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 = 14157.28391702 -Hartree energ DENC = -19789.61705587 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 414.80754057 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01850129 eigenvalues EBANDS = -1051.95877194 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1376.38408325 eV energy without entropy = 1376.36558196 energy(sigma->0) = 1376.37791615 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 408 total energy-change (2. order) :-0.1146744E+04 (-0.1080067E+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 = 14157.28391702 -Hartree energ DENC = -19789.61705587 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 414.80754057 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.00997957 eigenvalues EBANDS = -2198.67384190 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 229.64053242 eV energy without entropy = 229.65051199 energy(sigma->0) = 229.64385894 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.5372821E+03 (-0.5288483E+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 = 14157.28391702 -Hartree energ DENC = -19789.61705587 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 414.80754057 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.04720704 eigenvalues EBANDS = -2735.91868718 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -307.64154032 eV energy without entropy = -307.59433328 energy(sigma->0) = -307.62580464 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7345419E+02 (-0.7203651E+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 = 14157.28391702 -Hartree energ DENC = -19789.61705587 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 414.80754057 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01446230 eigenvalues EBANDS = -2809.43454844 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.09573224 eV energy without entropy = -381.11019455 energy(sigma->0) = -381.10055301 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.2210612E+01 (-0.2121726E+01) number of electron 184.0000190 magnetization augmentation part 7.8144554 magnetization Broyden mixing: rms(total) = 0.41432E+01 rms(broyden)= 0.41404E+01 rms(prec ) = 0.43249E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14157.28391702 -Hartree energ DENC = -19789.61705587 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 414.80754057 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.07894685 eigenvalues EBANDS = -2811.55175100 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.30634395 eV energy without entropy = -383.22739710 energy(sigma->0) = -383.28002833 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.2808900E+02 (-0.2278845E+02) number of electron 184.0000182 magnetization augmentation part 5.0404486 magnetization Broyden mixing: rms(total) = 0.34145E+01 rms(broyden)= 0.34112E+01 rms(prec ) = 0.36484E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6215 0.6215 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14157.28391702 -Hartree energ DENC = -20210.45929647 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 438.35320637 PAW double counting = 9517.73129738 -9371.67472653 entropy T*S EENTRO = -0.05823724 eigenvalues EBANDS = -2381.63521500 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -355.21734887 eV energy without entropy = -355.15911164 energy(sigma->0) = -355.19793646 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.1760072E+01 (-0.1739653E+02) number of electron 184.0000181 magnetization augmentation part 6.0334775 magnetization Broyden mixing: rms(total) = 0.26611E+01 rms(broyden)= 0.26569E+01 rms(prec ) = 0.28601E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6808 1.0060 0.3556 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14157.28391702 -Hartree energ DENC = -20206.57013471 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 439.02479758 PAW double counting = 11382.57408196 -11236.16204772 entropy T*S EENTRO = 0.04496785 eigenvalues EBANDS = -2384.89456408 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -353.45727651 eV energy without entropy = -353.50224436 energy(sigma->0) = -353.47226579 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.9186110E+01 (-0.2714479E+01) number of electron 184.0000150 magnetization augmentation part 5.5028759 magnetization Broyden mixing: rms(total) = 0.20745E+01 rms(broyden)= 0.20725E+01 rms(prec ) = 0.22635E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6406 1.1551 0.4750 0.2918 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14157.28391702 -Hartree energ DENC = -20260.35638069 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 442.90922602 PAW double counting = 13317.87261498 -13171.78990900 entropy T*S EENTRO = 0.05221819 eigenvalues EBANDS = -2325.48455846 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -344.27116634 eV energy without entropy = -344.32338454 energy(sigma->0) = -344.28857241 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.3448907E+01 (-0.7033523E+01) number of electron 184.0000176 magnetization augmentation part 5.8908096 magnetization Broyden mixing: rms(total) = 0.17234E+01 rms(broyden)= 0.17216E+01 rms(prec ) = 0.18907E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7019 1.4460 0.5741 0.5741 0.2134 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14157.28391702 -Hartree energ DENC = -20301.09635415 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 444.47993262 PAW double counting = 14251.10511602 -14105.19725156 entropy T*S EENTRO = -0.08283171 eigenvalues EBANDS = -2282.55649358 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -340.82225975 eV energy without entropy = -340.73942804 energy(sigma->0) = -340.79464918 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 372 total energy-change (2. order) : 0.9811609E+00 (-0.2050774E+01) number of electron 184.0000159 magnetization augmentation part 5.3758705 magnetization Broyden mixing: rms(total) = 0.13877E+01 rms(broyden)= 0.13853E+01 rms(prec ) = 0.15472E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7441 1.6587 0.9962 0.4363 0.4363 0.1931 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14157.28391702 -Hartree energ DENC = -20359.54374903 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 447.01593704 PAW double counting = 15424.14782243 -15278.42866048 entropy T*S EENTRO = 0.04952396 eigenvalues EBANDS = -2225.60759538 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -339.84109885 eV energy without entropy = -339.89062281 energy(sigma->0) = -339.85760684 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.1880415E+01 (-0.1773160E+01) number of electron 184.0000180 magnetization augmentation part 5.4179473 magnetization Broyden mixing: rms(total) = 0.11173E+01 rms(broyden)= 0.11136E+01 rms(prec ) = 0.12077E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7172 1.8293 1.0722 0.4396 0.4396 0.3385 0.1840 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14157.28391702 -Hartree energ DENC = -20389.71860348 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 448.54449153 PAW double counting = 16110.10388544 -15964.42376911 entropy T*S EENTRO = -0.07408693 eigenvalues EBANDS = -2194.91822441 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -337.96068435 eV energy without entropy = -337.88659742 energy(sigma->0) = -337.93598870 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) : 0.4613396E+00 (-0.9958939E+00) number of electron 184.0000170 magnetization augmentation part 5.5288043 magnetization Broyden mixing: rms(total) = 0.93981E+00 rms(broyden)= 0.93661E+00 rms(prec ) = 0.10230E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6346 1.8304 1.0586 0.4458 0.4458 0.3475 0.1838 0.1302 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14157.28391702 -Hartree energ DENC = -20398.03295682 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 448.92571648 PAW double counting = 16386.03467350 -16240.28346859 entropy T*S EENTRO = -0.04209400 eigenvalues EBANDS = -2186.62683793 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -337.49934475 eV energy without entropy = -337.45725075 energy(sigma->0) = -337.48531342 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.5559734E+00 (-0.1796133E+00) number of electron 184.0000169 magnetization augmentation part 5.5397544 magnetization Broyden mixing: rms(total) = 0.58651E+00 rms(broyden)= 0.58586E+00 rms(prec ) = 0.61076E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5898 1.8289 1.0174 0.4432 0.4432 0.2685 0.2685 0.2669 0.1815 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14157.28391702 -Hartree energ DENC = -20398.42708105 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.03084096 PAW double counting = 16403.09198167 -16257.33857175 entropy T*S EENTRO = -0.02158393 eigenvalues EBANDS = -2185.80457984 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -336.94337133 eV energy without entropy = -336.92178740 energy(sigma->0) = -336.93617669 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3230492E-01 (-0.1320344E-01) number of electron 184.0000170 magnetization augmentation part 5.5339182 magnetization Broyden mixing: rms(total) = 0.62166E+00 rms(broyden)= 0.62155E+00 rms(prec ) = 0.65532E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6455 1.8163 1.0083 0.7074 0.7074 0.4112 0.4112 0.3924 0.1880 0.1671 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14157.28391702 -Hartree energ DENC = -20402.32105592 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.10180220 PAW double counting = 16424.43956475 -16278.68436058 entropy T*S EENTRO = -0.02631477 eigenvalues EBANDS = -2181.94632470 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -336.91106642 eV energy without entropy = -336.88475165 energy(sigma->0) = -336.90229483 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.3712188E-01 (-0.8508312E-02) number of electron 184.0000168 magnetization augmentation part 5.4934607 magnetization Broyden mixing: rms(total) = 0.58580E+00 rms(broyden)= 0.58563E+00 rms(prec ) = 0.63613E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8313 2.0499 2.0499 1.0594 1.0594 0.4768 0.4768 0.3888 0.3888 0.1902 0.1727 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14157.28391702 -Hartree energ DENC = -20406.08362757 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.19596760 PAW double counting = 16436.51235891 -16290.75070534 entropy T*S EENTRO = -0.05667316 eigenvalues EBANDS = -2178.21688759 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -336.87394454 eV energy without entropy = -336.81727138 energy(sigma->0) = -336.85505349 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.1452867E+01 (-0.1465495E+01) number of electron 184.0000198 magnetization augmentation part 5.4768222 magnetization Broyden mixing: rms(total) = 0.19468E+01 rms(broyden)= 0.19399E+01 rms(prec ) = 0.21415E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7293 1.7652 1.7652 1.1408 1.1408 0.4836 0.4836 0.3774 0.3774 0.1915 0.1700 0.1268 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14157.28391702 -Hartree energ DENC = -20441.43618890 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 450.02815908 PAW double counting = 16578.64841302 -16432.83299538 entropy T*S EENTRO = -0.08644731 eigenvalues EBANDS = -2145.17337474 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -338.32681163 eV energy without entropy = -338.24036431 energy(sigma->0) = -338.29799586 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.1118879E+01 (-0.4260666E+00) number of electron 184.0000177 magnetization augmentation part 5.6767060 magnetization Broyden mixing: rms(total) = 0.13391E+01 rms(broyden)= 0.13360E+01 rms(prec ) = 0.14657E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6577 2.0827 1.2215 0.9719 0.7412 0.7412 0.5201 0.4122 0.4122 0.2987 0.1870 0.1741 0.1300 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14157.28391702 -Hartree energ DENC = -20438.95267316 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 450.14924482 PAW double counting = 16599.53431509 -16453.71387845 entropy T*S EENTRO = -0.03280308 eigenvalues EBANDS = -2146.71776063 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -337.20793280 eV energy without entropy = -337.17512972 energy(sigma->0) = -337.19699844 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) : 0.5641067E+00 (-0.4093250E-01) number of electron 184.0000173 magnetization augmentation part 5.5630130 magnetization Broyden mixing: rms(total) = 0.97190E+00 rms(broyden)= 0.97054E+00 rms(prec ) = 0.10224E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6245 2.0958 1.3380 0.8730 0.8730 0.4453 0.4453 0.4094 0.4094 0.3634 0.3634 0.1892 0.1682 0.1445 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14157.28391702 -Hartree energ DENC = -20442.98942803 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 450.27149600 PAW double counting = 16665.00803310 -16519.20681625 entropy T*S EENTRO = -0.06277666 eigenvalues EBANDS = -2142.18995687 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -336.64382609 eV energy without entropy = -336.58104943 energy(sigma->0) = -336.62290054 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1498723E+00 (-0.4946944E-02) number of electron 184.0000170 magnetization augmentation part 5.5965326 magnetization Broyden mixing: rms(total) = 0.72437E+00 rms(broyden)= 0.72395E+00 rms(prec ) = 0.76382E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6323 2.1209 1.4585 0.9604 0.5906 0.5906 0.7288 0.4288 0.4288 0.3862 0.3320 0.3320 0.1885 0.1715 0.1352 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14157.28391702 -Hartree energ DENC = -20440.95686928 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 450.25046026 PAW double counting = 16664.25427156 -16518.44443370 entropy T*S EENTRO = -0.07923522 eigenvalues EBANDS = -2144.04377005 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -336.49395382 eV energy without entropy = -336.41471860 energy(sigma->0) = -336.46754208 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.3219311E-01 (-0.2222902E-01) number of electron 184.0000170 magnetization augmentation part 5.5313524 magnetization Broyden mixing: rms(total) = 0.39796E+00 rms(broyden)= 0.39652E+00 rms(prec ) = 0.41392E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6728 2.0577 1.8652 0.7641 0.7641 0.8765 0.6911 0.6911 0.4291 0.4291 0.3773 0.3258 0.3258 0.1884 0.1708 0.1364 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14157.28391702 -Hartree energ DENC = -20443.71477795 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 450.26505628 PAW double counting = 16670.36668641 -16524.55082177 entropy T*S EENTRO = -0.06279877 eigenvalues EBANDS = -2141.29072753 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -336.46176071 eV energy without entropy = -336.39896195 energy(sigma->0) = -336.44082779 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.4148438E-01 (-0.6131561E-02) number of electron 184.0000168 magnetization augmentation part 5.5406959 magnetization Broyden mixing: rms(total) = 0.10291E+00 rms(broyden)= 0.90497E-01 rms(prec ) = 0.10311E+00 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7098 2.1547 2.1547 0.7713 0.7713 0.9074 0.9074 0.6567 0.6567 0.4318 0.4318 0.3657 0.3259 0.3259 0.1884 0.1709 0.1362 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14157.28391702 -Hartree energ DENC = -20451.03306703 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 450.30613501 PAW double counting = 16649.58448136 -16503.74416864 entropy T*S EENTRO = -0.00868552 eigenvalues EBANDS = -2134.13356289 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -336.50324509 eV energy without entropy = -336.49455957 energy(sigma->0) = -336.50034992 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.7111366E-01 (-0.1106640E-01) number of electron 184.0000168 magnetization augmentation part 5.5152391 magnetization Broyden mixing: rms(total) = 0.19317E+00 rms(broyden)= 0.19138E+00 rms(prec ) = 0.20067E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7146 2.1471 2.1471 1.0389 1.0389 0.7513 0.7513 0.7303 0.7303 0.4279 0.4279 0.4716 0.3376 0.3376 0.3150 0.1884 0.1709 0.1362 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14157.28391702 -Hartree energ DENC = -20460.74237888 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 450.39556214 PAW double counting = 16626.48706290 -16480.62818902 entropy T*S EENTRO = 0.00167356 eigenvalues EBANDS = -2124.61371208 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -336.57435876 eV energy without entropy = -336.57603232 energy(sigma->0) = -336.57491661 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.6808268E-02 (-0.1391133E-02) number of electron 184.0000167 magnetization augmentation part 5.5014217 magnetization Broyden mixing: rms(total) = 0.24334E+00 rms(broyden)= 0.24322E+00 rms(prec ) = 0.26685E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7154 2.0468 2.0468 1.2321 1.2321 0.7611 0.7611 0.8889 0.5604 0.5604 0.4308 0.4308 0.3909 0.3909 0.3246 0.3246 0.1884 0.1709 0.1362 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14157.28391702 -Hartree energ DENC = -20465.19651382 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 450.45964748 PAW double counting = 16624.07176079 -16478.20858093 entropy T*S EENTRO = -0.00882353 eigenvalues EBANDS = -2120.21066310 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -336.56755049 eV energy without entropy = -336.55872695 energy(sigma->0) = -336.56460931 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1702099E-01 (-0.3753134E-02) number of electron 184.0000168 magnetization augmentation part 5.5221542 magnetization Broyden mixing: rms(total) = 0.11503E+00 rms(broyden)= 0.11470E+00 rms(prec ) = 0.12354E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7383 2.3207 2.3207 1.1773 1.1773 0.7736 0.7736 0.7966 0.7966 0.5994 0.5994 0.4299 0.4299 0.3365 0.3365 0.3317 0.3317 0.1884 0.1709 0.1362 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14157.28391702 -Hartree energ DENC = -20467.85231546 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 450.48984474 PAW double counting = 16622.04788238 -16476.18271182 entropy T*S EENTRO = -0.01530872 eigenvalues EBANDS = -2117.56354323 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -336.55052949 eV energy without entropy = -336.53522077 energy(sigma->0) = -336.54542659 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 372 total energy-change (2. order) :-0.3948325E-01 (-0.5867908E-02) number of electron 184.0000171 magnetization augmentation part 5.5425642 magnetization Broyden mixing: rms(total) = 0.33008E+00 rms(broyden)= 0.32789E+00 rms(prec ) = 0.35824E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7282 2.4380 2.4380 0.7689 0.7689 1.0876 1.0876 0.9827 0.9827 0.5658 0.5658 0.4290 0.4290 0.3485 0.3485 0.2908 0.2908 0.1884 0.1709 0.1362 0.2462 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14157.28391702 -Hartree energ DENC = -20474.96730749 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 450.55653569 PAW double counting = 16604.16438940 -16458.28983495 entropy T*S EENTRO = -0.07955031 eigenvalues EBANDS = -2110.49986770 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -336.59001275 eV energy without entropy = -336.51046243 energy(sigma->0) = -336.56349597 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.1848068E-01 (-0.6466621E-03) number of electron 184.0000171 magnetization augmentation part 5.5570507 magnetization Broyden mixing: rms(total) = 0.30337E+00 rms(broyden)= 0.30332E+00 rms(prec ) = 0.33433E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7503 2.6471 2.6471 0.7652 0.7652 1.0718 1.0718 1.0273 1.0273 0.5531 0.5531 0.4318 0.4318 0.4874 0.4874 0.3290 0.3290 0.3502 0.2855 0.1884 0.1709 0.1362 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14157.28391702 -Hartree energ DENC = -20476.74644694 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 450.57707415 PAW double counting = 16595.30393525 -16449.42286113 entropy T*S EENTRO = -0.06940183 eigenvalues EBANDS = -2108.73945418 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -336.57153206 eV energy without entropy = -336.50213024 energy(sigma->0) = -336.54839812 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 381 total energy-change (2. order) : 0.1423045E-01 (-0.2842383E-02) number of electron 184.0000169 magnetization augmentation part 5.5309724 magnetization Broyden mixing: rms(total) = 0.95228E-01 rms(broyden)= 0.91601E-01 rms(prec ) = 0.96284E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7841 3.1715 2.3951 1.6562 0.7640 0.7640 0.9365 0.9365 0.9452 0.9452 0.6066 0.6066 0.4318 0.4318 0.4828 0.3294 0.3294 0.3642 0.3642 0.2923 0.1884 0.1709 0.1362 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14157.28391702 -Hartree energ DENC = -20481.66435842 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 450.63414187 PAW double counting = 16590.83326795 -16444.94468132 entropy T*S EENTRO = -0.03284451 eigenvalues EBANDS = -2103.90844980 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -336.55730161 eV energy without entropy = -336.52445710 energy(sigma->0) = -336.54635344 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.2637587E-01 (-0.1548208E-02) number of electron 184.0000168 magnetization augmentation part 5.5164334 magnetization Broyden mixing: rms(total) = 0.93060E-01 rms(broyden)= 0.92604E-01 rms(prec ) = 0.10456E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8226 3.6805 2.4696 1.4959 1.4959 0.7633 0.7633 0.9411 0.9411 0.9541 0.6351 0.6351 0.5597 0.5597 0.4310 0.4310 0.3617 0.3617 0.3287 0.3287 0.2870 0.1884 0.1709 0.1362 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14157.28391702 -Hartree energ DENC = -20487.64446232 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 450.69190689 PAW double counting = 16597.72578183 -16451.83762060 entropy T*S EENTRO = -0.04246910 eigenvalues EBANDS = -2098.00243679 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -336.58367748 eV energy without entropy = -336.54120839 energy(sigma->0) = -336.56952112 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.6215876E-02 (-0.4194649E-03) number of electron 184.0000169 magnetization augmentation part 5.5302662 magnetization Broyden mixing: rms(total) = 0.45822E-01 rms(broyden)= 0.45110E-01 rms(prec ) = 0.49246E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8917 4.8633 2.5031 2.0659 1.4623 0.7635 0.7635 0.9141 0.9141 0.8718 0.8718 0.6290 0.6290 0.5644 0.5644 0.4310 0.4310 0.3587 0.3587 0.3287 0.3287 0.2877 0.1884 0.1709 0.1362 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14157.28391702 -Hartree energ DENC = -20491.39066882 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 450.70996683 PAW double counting = 16591.52473949 -16445.63125883 entropy T*S EENTRO = -0.04753995 eigenvalues EBANDS = -2094.28075470 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -336.58989336 eV energy without entropy = -336.54235341 energy(sigma->0) = -336.57404671 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.6758516E-02 (-0.1617292E-03) number of electron 184.0000169 magnetization augmentation part 5.5273865 magnetization Broyden mixing: rms(total) = 0.20068E-01 rms(broyden)= 0.20050E-01 rms(prec ) = 0.22119E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9226 5.2376 2.5408 2.1933 1.4722 0.7634 0.7634 1.0399 1.0399 1.0231 0.7728 0.7728 0.6333 0.6333 0.5796 0.5796 0.4309 0.4309 0.3589 0.3589 0.3287 0.3287 0.1884 0.1709 0.2878 0.1362 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14157.28391702 -Hartree energ DENC = -20495.05513255 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 450.73310363 PAW double counting = 16590.84959758 -16444.95311679 entropy T*S EENTRO = -0.04418120 eigenvalues EBANDS = -2090.65254517 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -336.59665188 eV energy without entropy = -336.55247068 energy(sigma->0) = -336.58192481 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.4591922E-02 (-0.7838964E-04) number of electron 184.0000168 magnetization augmentation part 5.5297309 magnetization Broyden mixing: rms(total) = 0.32397E-01 rms(broyden)= 0.32125E-01 rms(prec ) = 0.33856E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9681 5.8764 2.7658 2.3489 1.2593 1.2593 1.2649 0.7635 0.7635 1.0159 1.0159 0.6385 0.6385 0.7097 0.7097 0.5604 0.5604 0.4310 0.4310 0.3287 0.3287 0.3587 0.3587 0.1884 0.1709 0.2877 0.1362 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14157.28391702 -Hartree energ DENC = -20496.53495611 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 450.73898927 PAW double counting = 16591.98993901 -16446.09276638 entropy T*S EENTRO = -0.03368026 eigenvalues EBANDS = -2089.19439194 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -336.60124380 eV energy without entropy = -336.56756354 energy(sigma->0) = -336.59001705 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.2198585E-02 (-0.6966832E-04) number of electron 184.0000168 magnetization augmentation part 5.5266072 magnetization Broyden mixing: rms(total) = 0.14925E-01 rms(broyden)= 0.14740E-01 rms(prec ) = 0.16222E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0070 6.4411 2.9536 2.4427 1.6078 1.3758 0.7635 0.7635 1.0339 1.0339 0.9760 0.9760 0.6377 0.6377 0.7011 0.7011 0.5617 0.5617 0.4310 0.4310 0.3287 0.3287 0.3587 0.3587 0.1884 0.1709 0.2877 0.1362 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14157.28391702 -Hartree energ DENC = -20497.48979584 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 450.74242500 PAW double counting = 16594.62850502 -16448.73221019 entropy T*S EENTRO = -0.04005115 eigenvalues EBANDS = -2088.23793783 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -336.60344238 eV energy without entropy = -336.56339123 energy(sigma->0) = -336.59009200 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.2484802E-02 (-0.2029812E-04) number of electron 184.0000168 magnetization augmentation part 5.5250270 magnetization Broyden mixing: rms(total) = 0.69055E-02 rms(broyden)= 0.67929E-02 rms(prec ) = 0.73308E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0307 6.7568 3.1432 2.2015 2.0024 1.4252 0.7635 0.7635 1.1039 1.1039 0.9535 0.9040 0.9040 0.6400 0.6400 0.7043 0.7043 0.5627 0.5627 0.4310 0.4310 0.3287 0.3287 0.3587 0.3587 0.1884 0.1709 0.2877 0.1362 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14157.28391702 -Hartree energ DENC = -20498.02575782 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 450.74185711 PAW double counting = 16595.34898205 -16449.45283925 entropy T*S EENTRO = -0.04355490 eigenvalues EBANDS = -2087.70023700 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -336.60592719 eV energy without entropy = -336.56237228 energy(sigma->0) = -336.59140888 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.1411325E-02 (-0.9264329E-05) number of electron 184.0000168 magnetization augmentation part 5.5253637 magnetization Broyden mixing: rms(total) = 0.10360E-01 rms(broyden)= 0.10322E-01 rms(prec ) = 0.11337E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0486 6.8626 3.4508 2.3012 2.3012 0.7635 0.7635 1.1466 1.1466 1.1760 1.1760 0.9035 0.9035 0.6376 0.6376 0.7404 0.6773 0.6773 0.5616 0.5616 0.4310 0.4310 0.3287 0.3287 0.3587 0.3587 0.1884 0.1709 0.2877 0.1362 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14157.28391702 -Hartree energ DENC = -20498.20484234 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 450.73854838 PAW double counting = 16594.96745188 -16449.07126119 entropy T*S EENTRO = -0.04144861 eigenvalues EBANDS = -2087.52140925 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -336.60733851 eV energy without entropy = -336.56588990 energy(sigma->0) = -336.59352231 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 35) --------------------------------------- eigenvalue-minimisations : 273 total energy-change (2. order) :-0.8048374E-03 (-0.6401240E-05) number of electron 184.0000168 magnetization augmentation part 5.5256306 magnetization Broyden mixing: rms(total) = 0.31596E-02 rms(broyden)= 0.30490E-02 rms(prec ) = 0.32638E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0880 7.3526 3.5343 2.4442 2.4442 1.4442 1.4442 0.7635 0.7635 1.0364 1.0364 1.0076 1.0076 0.6386 0.6386 0.7800 0.7800 0.6897 0.6897 0.5627 0.5627 0.4310 0.4310 0.3287 0.3287 0.3587 0.3587 0.1884 0.1709 0.2877 0.1362 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14157.28391702 -Hartree energ DENC = -20498.31675927 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 450.73707094 PAW double counting = 16595.08465356 -16449.18864284 entropy T*S EENTRO = -0.04332771 eigenvalues EBANDS = -2087.40676063 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -336.60814335 eV energy without entropy = -336.56481564 energy(sigma->0) = -336.59370078 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 36) --------------------------------------- eigenvalue-minimisations : 273 total energy-change (2. order) :-0.6954014E-03 (-0.4461252E-05) number of electron 184.0000168 magnetization augmentation part 5.5257424 magnetization Broyden mixing: rms(total) = 0.61474E-02 rms(broyden)= 0.61311E-02 rms(prec ) = 0.67118E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1245 7.4556 4.1524 2.5429 2.5429 1.6789 1.6789 0.7635 0.7635 1.0816 1.0816 0.9398 0.9398 0.8683 0.8683 0.6384 0.6384 0.7478 0.6654 0.6654 0.5627 0.5627 0.4310 0.4310 0.3287 0.3287 0.3587 0.3587 0.1884 0.1709 0.2877 0.1362 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14157.28391702 -Hartree energ DENC = -20498.46290168 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 450.73671334 PAW double counting = 16595.25170785 -16449.35569253 entropy T*S EENTRO = -0.04393373 eigenvalues EBANDS = -2087.26035461 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -336.60883875 eV energy without entropy = -336.56490502 energy(sigma->0) = -336.59419417 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 37) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.4290637E-03 (-0.1849776E-05) number of electron 184.0000168 magnetization augmentation part 5.5259952 magnetization Broyden mixing: rms(total) = 0.38769E-02 rms(broyden)= 0.38740E-02 rms(prec ) = 0.41677E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1452 7.7850 4.3671 2.5592 2.5592 1.7180 1.7180 0.7635 0.7635 1.0817 1.0817 0.9949 0.9949 0.9711 0.9711 0.6381 0.6381 0.7800 0.7800 0.6678 0.6678 0.5628 0.5628 0.4310 0.4310 0.3287 0.3287 0.3587 0.3587 0.1884 0.1709 0.1362 0.2877 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14157.28391702 -Hartree energ DENC = -20498.50345897 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 450.73539181 PAW double counting = 16595.17454182 -16449.27851317 entropy T*S EENTRO = -0.04343456 eigenvalues EBANDS = -2087.21941735 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -336.60926781 eV energy without entropy = -336.56583326 energy(sigma->0) = -336.59478963 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 38) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.1948922E-03 (-0.7457623E-06) number of electron 184.0000168 magnetization augmentation part 5.5261593 magnetization Broyden mixing: rms(total) = 0.52761E-02 rms(broyden)= 0.52753E-02 rms(prec ) = 0.58124E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1879 7.8718 4.8917 2.6780 2.6780 1.9258 1.6465 1.6465 0.7635 0.7635 1.0970 1.0970 0.9932 0.9932 0.9058 0.9058 0.6383 0.6383 0.7917 0.7917 0.6696 0.6696 0.5627 0.5627 0.4310 0.4310 0.3287 0.3287 0.3587 0.3587 0.1884 0.1709 0.1362 0.2877 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14157.28391702 -Hartree energ DENC = -20498.54825723 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 450.73527719 PAW double counting = 16595.15701113 -16449.26100250 entropy T*S EENTRO = -0.04331966 eigenvalues EBANDS = -2087.17479425 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -336.60946271 eV energy without entropy = -336.56614304 energy(sigma->0) = -336.59502282 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 39) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1732798E-03 (-0.1368242E-05) number of electron 184.0000168 magnetization augmentation part 5.5257288 magnetization Broyden mixing: rms(total) = 0.73975E-03 rms(broyden)= 0.59129E-03 rms(prec ) = 0.65260E-03 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2042 8.1217 5.4044 2.9003 2.5471 1.8202 1.8202 0.7635 0.7635 1.3179 1.3179 1.0762 1.0762 0.9799 0.9799 0.8799 0.8799 0.6383 0.6383 0.7678 0.7678 0.6685 0.6685 0.5626 0.5626 0.4310 0.4310 0.3287 0.3287 0.3587 0.3587 0.1884 0.1709 0.1362 0.2877 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14157.28391702 -Hartree energ DENC = -20498.57866609 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 450.73524590 PAW double counting = 16595.18114392 -16449.28516398 entropy T*S EENTRO = -0.04273158 eigenvalues EBANDS = -2087.14508676 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -336.60963598 eV energy without entropy = -336.56690440 energy(sigma->0) = -336.59539212 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 40) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.7748249E-04 (-0.4057326E-06) number of electron 184.0000168 magnetization augmentation part 5.5257114 magnetization Broyden mixing: rms(total) = 0.51831E-03 rms(broyden)= 0.51547E-03 rms(prec ) = 0.54435E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2288 8.1915 5.6189 3.0478 2.5467 2.0338 2.0338 0.7635 0.7635 1.3615 1.2578 1.2578 1.1344 1.1344 0.9381 0.9381 0.8661 0.8661 0.6383 0.6383 0.7507 0.7507 0.6662 0.6662 0.5626 0.5626 0.4310 0.4310 0.3287 0.3287 0.3587 0.3587 0.1884 0.1709 0.1362 0.2877 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14157.28391702 -Hartree energ DENC = -20498.58022802 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 450.73500255 PAW double counting = 16595.19286441 -16449.29686714 entropy T*S EENTRO = -0.04284195 eigenvalues EBANDS = -2087.14326593 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -336.60971347 eV energy without entropy = -336.56687152 energy(sigma->0) = -336.59543282 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 41) --------------------------------------- eigenvalue-minimisations : 192 total energy-change (2. order) :-0.3976100E-04 (-0.2355431E-06) number of electron 184.0000168 magnetization augmentation part 5.5256131 magnetization Broyden mixing: rms(total) = 0.14015E-02 rms(broyden)= 0.13960E-02 rms(prec ) = 0.15615E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2483 8.4513 5.9764 3.1807 2.3221 2.3221 1.8316 1.8316 0.7635 0.7635 1.1471 1.1471 1.0743 1.0743 1.0190 1.0190 0.9406 0.9406 0.6383 0.6383 0.8609 0.7577 0.7577 0.6675 0.6675 0.5626 0.5626 0.4310 0.4310 0.3287 0.3287 0.3587 0.3587 0.1884 0.1709 0.1362 0.2877 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14157.28391702 -Hartree energ DENC = -20498.58626859 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 450.73486903 PAW double counting = 16595.17408402 -16449.27800888 entropy T*S EENTRO = -0.04266267 eigenvalues EBANDS = -2087.13738875 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -336.60975323 eV energy without entropy = -336.56709056 energy(sigma->0) = -336.59553234 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 42) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.1941887E-04 (-0.1008117E-06) number of electron 184.0000168 magnetization augmentation part 5.5257037 magnetization Broyden mixing: rms(total) = 0.11086E-02 rms(broyden)= 0.11078E-02 rms(prec ) = 0.12008E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2567 8.5284 6.1904 3.3733 2.3882 2.3882 1.8569 1.8569 0.7635 0.7635 1.1816 1.1816 1.1201 1.1201 1.1241 0.9494 0.9494 0.6383 0.6383 0.8395 0.8395 0.8274 0.7502 0.7502 0.6674 0.6674 0.5626 0.5626 0.4310 0.4310 0.3287 0.3287 0.3587 0.3587 0.1884 0.1709 0.1362 0.2877 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14157.28391702 -Hartree energ DENC = -20498.58784322 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 450.73485786 PAW double counting = 16595.17058545 -16449.27452195 entropy T*S EENTRO = -0.04255830 eigenvalues EBANDS = -2087.13591509 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -336.60977265 eV energy without entropy = -336.56721435 energy(sigma->0) = -336.59558655 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 43) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.1363699E-04 (-0.5840138E-07) number of electron 184.0000168 magnetization augmentation part 5.5257054 magnetization Broyden mixing: rms(total) = 0.10568E-02 rms(broyden)= 0.10568E-02 rms(prec ) = 0.11515E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2783 8.6000 6.3623 3.3745 2.5699 2.3837 1.7377 1.7377 1.3812 1.3812 1.2582 1.2582 0.7635 0.7635 1.1075 1.1075 0.9459 0.9459 0.9160 0.9160 0.6383 0.6383 0.8303 0.7393 0.7393 0.6670 0.6670 0.5626 0.5626 0.4310 0.4310 0.3287 0.3287 0.3587 0.3587 0.1884 0.1709 0.1362 0.2877 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14157.28391702 -Hartree energ DENC = -20498.59014846 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 450.73485963 PAW double counting = 16595.14028053 -16449.24422106 entropy T*S EENTRO = -0.04256337 eigenvalues EBANDS = -2087.13361617 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -336.60978628 eV energy without entropy = -336.56722291 energy(sigma->0) = -336.59559849 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 44) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.1270878E-04 (-0.5992208E-07) number of electron 184.0000168 magnetization augmentation part 5.5257388 magnetization Broyden mixing: rms(total) = 0.39940E-03 rms(broyden)= 0.39558E-03 rms(prec ) = 0.42804E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3015 8.6774 6.5986 3.7280 2.8100 2.4185 1.8856 1.8856 1.5457 1.5457 0.7635 0.7635 1.1896 1.1896 1.0978 1.0978 0.9694 0.9694 0.9019 0.9019 0.6383 0.6383 0.7677 0.7677 0.7634 0.7634 0.6670 0.6670 0.5626 0.5626 0.4310 0.4310 0.3287 0.3287 0.3587 0.3587 0.1884 0.1709 0.1362 0.2877 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14157.28391702 -Hartree energ DENC = -20498.58932200 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 450.73476055 PAW double counting = 16595.10477911 -16449.20871081 entropy T*S EENTRO = -0.04265883 eigenvalues EBANDS = -2087.13426963 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -336.60979899 eV energy without entropy = -336.56714016 energy(sigma->0) = -336.59557938 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 45) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.9542309E-05 (-0.3752001E-07) number of electron 184.0000168 magnetization augmentation part 5.5257388 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14157.28391702 -Hartree energ DENC = -20498.58904828 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 450.73471394 PAW double counting = 16595.08397148 -16449.18788075 entropy T*S EENTRO = -0.04265202 eigenvalues EBANDS = -2087.13453551 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -336.60980854 eV energy without entropy = -336.56715651 energy(sigma->0) = -336.59559119 -------------------------------------------------------------------------------------------------------- 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 -57.8766 2 -57.8721 3 -58.3580 4 -59.7120 5 -60.3818 6 -58.6571 7 -93.5222 8 -93.8791 9 -93.3518 10 -94.7045 11 -92.9582 12 -95.3187 13 -95.0814 14 -92.9942 15 -92.3795 16 -92.8437 17 -80.6134 18 -79.7636 19 -81.4293 20 -80.5446 21 -78.6168 22 -79.1199 23 -80.7270 24 -80.8918 25 -72.1519 26 -72.6288 27 -73.8283 28 -71.9220 29 -72.4757 30 -71.8513 31 -42.1175 32 -41.8896 33 -44.1345 34 -41.6486 35 -41.6585 36 -41.7625 37 -42.1463 38 -42.1641 39 -42.0961 40 -45.2914 41 -44.8668 42 -41.1093 43 -39.9655 44 -40.4049 45 -40.4119 46 -39.3048 47 -39.6926 48 -43.4576 49 -43.3688 50 -41.0291 51 -41.2787 52 -44.7211 53 -43.2735 54 -40.7897 55 -40.9552 56 -39.7002 57 -40.2550 58 -42.0653 59 -41.9936 60 -41.7989 61 -45.0097 62 -45.2131 63 -39.1188 64 -39.6141 65 -39.4397 66 -39.0882 67 -39.5563 68 -39.6420 69 -42.9001 70 -42.8178 71 -42.7278 72 -42.9950 E-fermi : -4.3929 XC(G=0): -1.1070 alpha+bet : -0.5867 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.7444 2.00000 2 -25.4019 2.00000 3 -24.9516 2.00000 4 -24.9007 2.00000 5 -24.8181 2.00000 6 -23.9054 2.00000 7 -22.4142 2.00000 8 -20.8232 2.00000 9 -20.6552 2.00000 10 -20.2845 2.00000 11 -20.1222 2.00000 12 -19.3277 2.00000 13 -19.2006 2.00000 14 -18.8460 2.00000 15 -17.6569 2.00000 16 -17.1762 2.00000 17 -17.1380 2.00000 18 -16.7491 2.00000 19 -16.2709 2.00000 20 -14.1830 2.00000 21 -14.0812 2.00000 22 -13.8278 2.00000 23 -13.4229 2.00000 24 -13.2527 2.00000 25 -12.9243 2.00000 26 -12.9041 2.00000 27 -12.6864 2.00000 28 -12.6249 2.00000 29 -12.4923 2.00000 30 -12.1346 2.00000 31 -11.5707 2.00000 32 -11.5690 2.00000 33 -11.4503 2.00000 34 -11.3925 2.00000 35 -11.1833 2.00000 36 -10.9118 2.00000 37 -10.7589 2.00000 38 -10.5843 2.00000 39 -10.4273 2.00000 40 -10.2448 2.00000 41 -10.2416 2.00000 42 -10.0530 2.00000 43 -10.0504 2.00000 44 -9.8522 2.00000 45 -9.6831 2.00000 46 -9.6595 2.00000 47 -9.5022 2.00000 48 -9.4858 2.00000 49 -9.4221 2.00000 50 -9.3035 2.00000 51 -9.2643 2.00000 52 -9.2063 2.00000 53 -8.9650 2.00000 54 -8.9416 2.00000 55 -8.7506 2.00000 56 -8.7041 2.00000 57 -8.6839 2.00000 58 -8.5469 2.00000 59 -8.4525 2.00000 60 -8.3530 2.00000 61 -8.2745 2.00000 62 -8.1268 2.00000 63 -7.9747 2.00000 64 -7.9020 2.00000 65 -7.8383 2.00000 66 -7.7648 2.00000 67 -7.6930 2.00000 68 -7.6690 2.00000 69 -7.5782 2.00000 70 -7.4360 2.00000 71 -7.3316 2.00000 72 -7.2857 2.00000 73 -7.1946 2.00000 74 -7.0617 2.00000 75 -6.8645 2.00000 76 -6.6446 2.00000 77 -6.4272 2.00000 78 -6.3406 2.00000 79 -6.2100 2.00000 80 -6.0627 2.00000 81 -6.0395 2.00000 82 -5.9497 2.00000 83 -5.5737 2.00000 84 -5.4657 2.00000 85 -5.3206 2.00000 86 -5.1862 2.00000 87 -5.0816 2.00001 88 -5.0029 2.00014 89 -4.6258 2.06971 90 -4.5737 2.02414 91 -4.5080 1.81756 92 -4.4571 1.51400 93 -4.3231 0.44761 94 -4.2786 0.18636 95 -4.0986 -0.05781 96 -3.8797 -0.00172 97 -3.4570 -0.00000 98 -3.3340 -0.00000 99 -2.2256 -0.00000 100 -2.1017 -0.00000 101 -1.8982 -0.00000 102 -1.4643 -0.00000 103 -0.9742 -0.00000 104 -0.9105 -0.00000 105 -0.8135 -0.00000 106 -0.4644 -0.00000 107 -0.3663 -0.00000 108 -0.3070 -0.00000 109 -0.2626 -0.00000 110 -0.1413 -0.00000 111 -0.0216 -0.00000 112 0.0822 -0.00000 113 0.1155 -0.00000 114 0.2367 -0.00000 115 0.2707 -0.00000 116 0.3178 -0.00000 117 0.3460 -0.00000 118 0.4110 -0.00000 119 0.4316 -0.00000 120 0.4790 -0.00000 121 0.5498 -0.00000 122 0.5880 -0.00000 123 0.6515 -0.00000 124 0.6617 -0.00000 125 0.6723 -0.00000 126 0.7009 -0.00000 127 0.7238 -0.00000 128 0.8115 -0.00000 129 0.8354 -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 10.199 13.563 0.001 0.003 -0.001 -0.002 -0.008 0.002 13.563 18.035 0.001 0.003 -0.001 -0.003 -0.011 0.002 0.001 0.001 -4.331 0.001 -0.003 8.473 -0.003 0.005 0.003 0.003 0.001 -4.329 0.001 -0.003 8.470 -0.002 -0.001 -0.001 -0.003 0.001 -4.324 0.005 -0.002 8.461 -0.002 -0.003 8.473 -0.003 0.005 -18.714 0.005 -0.010 -0.008 -0.011 -0.003 8.470 -0.002 0.005 -18.708 0.004 0.002 0.002 0.005 -0.002 8.461 -0.010 0.004 -18.689 total augmentation occupancy for first ion, spin component: 1 7.460 -3.193 0.064 0.153 -0.008 0.009 0.024 -0.000 -3.193 1.394 -0.047 -0.122 0.014 -0.005 -0.013 0.000 0.064 -0.047 1.594 -0.012 -0.010 0.138 -0.004 0.006 0.153 -0.122 -0.012 1.597 0.021 -0.004 0.135 -0.000 -0.008 0.014 -0.010 0.021 1.658 0.006 -0.000 0.128 0.009 -0.005 0.138 -0.004 0.006 0.012 -0.001 0.001 0.024 -0.013 -0.004 0.135 -0.000 -0.001 0.012 -0.000 -0.000 0.000 0.006 -0.000 0.128 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 3531.63177 4048.09263 6577.54705 412.63549 -525.22844 1133.93360 Hartree 5542.26469 6235.68430 8720.62355 300.52620 -531.03078 1060.65240 E(xc) -706.99627 -707.41807 -706.78303 -0.31902 -0.24954 -0.34654 Local -11055.11216-12273.54403-17263.38413 -701.31714 1036.34489 -2194.99842 n-local -27.83138 -28.45915 -30.88856 12.15197 5.31140 0.91490 augment 6.39499 7.83832 5.67732 -1.76878 0.74235 0.06015 Kinetic 2675.25463 2684.76161 2651.58400 -16.01221 10.63955 6.93398 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -21.6309943 -20.2816414 -32.8610704 5.8964949 -3.4705697 7.1500659 in kB -3.8507432 -3.6105318 -5.8499180 1.0496923 -0.6178298 1.2728526 external PRESSURE = -4.4370643 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 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5.16234 4.35524 -1.614979 1.922031 0.057446 6.69481 9.89866 6.23219 -0.056307 0.033528 -0.027666 7.31976 11.48273 5.69723 -0.128833 -0.253386 -0.093029 8.27634 10.79273 2.76809 0.485931 -0.214935 0.003623 8.42946 7.36047 5.62080 -0.051285 0.053148 0.256732 9.54133 7.44123 4.26036 0.077809 0.081611 -0.092961 7.79708 7.52953 3.97872 -0.120932 -0.183975 -0.177475 3.90321 9.19523 3.13299 -0.060085 -0.081930 -0.063404 4.22157 8.72419 4.82050 0.085703 0.103854 -0.094844 5.34056 8.22268 3.53780 -0.022082 -0.001645 -0.042874 5.77611 11.63636 2.09406 0.689311 -0.191278 0.468243 3.71555 11.52699 4.98776 0.513090 0.152981 -0.248529 11.60163 11.05701 4.44941 0.099699 0.740653 -1.156716 11.43422 11.85563 6.79862 0.034033 -0.722617 -0.669667 14.70635 9.51910 5.94944 -0.608406 0.047440 -0.913511 13.58757 7.43814 3.42860 -0.841113 1.218511 1.494483 10.73928 7.14451 7.28426 0.316431 0.150245 0.946683 13.01124 7.68643 8.30391 -0.744612 0.418530 -0.100265 9.99053 9.48094 8.90233 -1.236138 0.406690 -0.228006 11.35597 9.75667 9.71516 0.597082 0.380034 0.401489 13.35127 10.90660 4.37863 0.109917 -2.486816 -0.065136 8.02111 12.32573 3.10178 1.383887 0.264981 -0.897737 19.10850 12.93489 7.79313 1.045654 4.009953 4.765867 21.25586 13.10626 6.87463 -0.678113 0.837427 0.511131 17.47829 12.38888 4.31289 -2.178533 -1.571741 4.676746 18.26575 12.79695 10.68913 0.495109 -1.447599 -3.368075 20.70481 9.51251 9.55361 -0.360583 0.380870 -0.012493 16.62653 11.73234 7.71660 1.207404 0.323120 0.537413 17.26313 16.57025 6.35011 0.446404 -0.412913 0.044186 17.34596 15.70686 7.89306 0.154616 -0.123664 -0.153384 16.32061 15.11636 6.57548 0.714093 -0.526673 -0.135858 18.77602 15.10514 3.82927 0.022184 0.002854 0.053425 20.18432 16.29407 7.09070 0.212924 0.236649 -0.036734 18.83624 8.36976 4.55775 -0.027746 -0.168358 1.004771 19.77138 8.02271 6.91067 0.181002 -0.966699 0.219550 15.29424 5.84126 5.51429 0.101334 0.001122 0.100887 16.28382 7.36081 3.85091 0.074330 -0.280193 0.216687 15.40467 8.39169 8.41079 0.120848 -0.253422 -0.638147 15.86733 5.95139 8.11564 0.345334 0.593666 0.046824 17.61625 8.70608 9.48570 0.056967 -0.437747 -0.062527 18.38530 7.18992 9.50754 -0.968040 0.649412 -0.612580 18.27697 5.45416 3.74237 0.642272 0.102420 -0.428910 17.81922 4.43674 4.95618 0.622811 -1.336249 0.959701 ----------------------------------------------------------------------------------- total drift: 0.008488 0.026788 -0.026053 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -336.6098085352 eV energy without entropy= -336.5671565144 energy(sigma->0) = -336.59559119 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.673 1.512 0.013 2.198 2 0.673 1.510 0.017 2.201 3 0.671 1.503 0.017 2.192 4 0.715 1.446 0.016 2.177 5 0.822 0.892 0.002 1.716 6 0.667 1.452 0.016 2.135 7 0.675 0.976 0.336 1.988 8 0.677 0.982 0.331 1.991 9 0.689 0.946 0.244 1.879 10 0.853 0.543 0.035 1.432 11 0.674 0.945 0.227 1.846 12 0.740 0.881 0.254 1.876 13 0.661 0.838 0.263 1.762 14 0.670 0.908 0.252 1.830 15 0.681 0.992 0.251 1.923 16 0.684 0.982 0.246 1.912 17 1.253 2.923 0.010 4.186 18 1.248 2.954 0.007 4.208 19 1.249 2.927 0.010 4.186 20 1.243 2.949 0.010 4.202 21 1.307 2.605 0.003 3.914 22 1.243 2.857 0.003 4.102 23 1.247 2.928 0.010 4.185 24 1.253 2.918 0.011 4.183 25 0.995 2.048 0.005 3.048 26 0.975 2.224 0.016 3.215 27 1.139 1.571 0.001 2.711 28 0.981 2.164 0.006 3.151 29 0.964 2.269 0.013 3.246 30 0.971 2.231 0.016 3.218 31 0.159 0.002 0.000 0.161 32 0.156 0.002 0.000 0.158 33 0.142 0.006 0.000 0.148 34 0.162 0.002 0.000 0.165 35 0.161 0.002 0.000 0.164 36 0.163 0.002 0.000 0.165 37 0.162 0.002 0.000 0.164 38 0.160 0.002 0.000 0.162 39 0.161 0.002 0.000 0.163 40 0.147 0.005 0.000 0.152 41 0.151 0.005 0.000 0.157 42 0.156 0.001 0.000 0.158 43 0.143 0.001 0.000 0.143 44 0.096 0.000 0.000 0.096 45 0.116 0.000 0.000 0.116 46 0.147 0.001 0.000 0.147 47 0.144 0.001 0.000 0.145 48 0.168 0.004 0.000 0.173 49 0.165 0.004 0.000 0.169 50 0.098 0.000 0.000 0.098 51 0.096 0.000 0.000 0.096 52 0.143 0.003 0.000 0.146 53 0.149 0.002 0.000 0.151 54 0.103 0.001 0.000 0.104 55 0.114 0.001 0.000 0.115 56 0.102 0.000 0.000 0.102 57 0.094 0.000 0.000 0.094 58 0.157 0.002 0.000 0.159 59 0.160 0.002 0.000 0.162 60 0.157 0.002 0.000 0.159 61 0.152 0.006 0.000 0.158 62 0.154 0.006 0.000 0.160 63 0.144 0.000 0.000 0.144 64 0.154 0.001 0.000 0.155 65 0.151 0.001 0.000 0.152 66 0.149 0.001 0.000 0.150 67 0.148 0.001 0.000 0.149 68 0.146 0.001 0.000 0.147 69 0.155 0.004 0.000 0.159 70 0.152 0.003 0.000 0.155 71 0.166 0.004 0.000 0.170 72 0.172 0.005 0.000 0.177 -------------------------------------------------- tot 33.37 52.97 2.65 88.98 total amount of memory used by VASP MPI-rank0 563023. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7991. 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): 736.412 User time (sec): 641.065 System time (sec): 95.347 Elapsed time (sec): 737.992 Maximum memory used (kb): 1329952. Average memory used (kb): N/A Minor page faults: 451001 Major page faults: 0 Voluntary context switches: 15135