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 08:59:30 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 0.217 0.527 0.328- 31 1.10 32 1.11 8 1.86 7 1.88 2 0.269 0.396 0.281- 34 1.10 36 1.10 35 1.10 7 1.87 3 0.139 0.455 0.230- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.649 0.641 0.484- 53 1.10 52 1.10 12 1.86 13 1.86 5 0.556 0.583 0.504- 56 1.09 57 1.10 55 1.10 12 1.84 6 0.594 0.776 0.483- 60 1.10 59 1.10 58 1.10 13 1.88 7 0.270 0.489 0.287- 18 1.65 17 1.66 2 1.87 1 1.88 8 0.170 0.535 0.248- 20 1.67 19 1.67 1 1.86 3 1.87 9 0.361 0.539 0.362- 42 1.48 43 1.49 18 1.65 25 1.75 10 0.447 0.472 0.352- 45 1.49 44 1.50 25 1.74 27 1.76 11 0.376 0.421 0.488- 47 1.49 46 1.50 26 1.73 25 1.75 12 0.609 0.577 0.442- 22 1.64 21 1.65 5 1.84 4 1.86 13 0.642 0.727 0.438- 24 1.67 23 1.67 4 1.86 6 1.88 14 0.635 0.422 0.433- 64 1.49 63 1.50 22 1.64 28 1.74 15 0.569 0.322 0.362- 66 1.49 65 1.49 30 1.73 28 1.74 16 0.564 0.367 0.558- 68 1.49 67 1.50 29 1.72 28 1.78 17 0.283 0.521 0.188- 33 0.98 7 1.66 18 0.310 0.511 0.358- 7 1.65 9 1.65 19 0.195 0.562 0.154- 40 0.97 8 1.67 20 0.135 0.595 0.276- 41 0.97 8 1.67 21 0.599 0.585 0.334- 54 0.98 12 1.65 22 0.627 0.501 0.460- 14 1.64 12 1.64 23 0.638 0.715 0.328- 61 0.97 13 1.67 24 0.689 0.770 0.454- 62 0.97 13 1.67 25 0.395 0.474 0.403- 10 1.74 9 1.75 11 1.75 26 0.347 0.459 0.574- 48 1.02 49 1.02 11 1.73 27 0.458 0.558 0.342- 50 1.02 51 1.04 10 1.76 28 0.589 0.371 0.450- 15 1.74 14 1.74 16 1.78 29 0.600 0.386 0.644- 70 1.00 69 1.00 16 1.72 30 0.604 0.259 0.324- 71 1.02 72 1.02 15 1.73 31 0.205 0.498 0.387- 1 1.10 32 0.225 0.577 0.352- 1 1.11 33 0.258 0.543 0.158- 17 0.98 34 0.264 0.373 0.346- 2 1.10 35 0.301 0.377 0.254- 2 1.10 36 0.242 0.379 0.236- 2 1.10 37 0.112 0.462 0.180- 3 1.10 38 0.123 0.438 0.292- 3 1.10 39 0.161 0.415 0.206- 3 1.10 40 0.176 0.584 0.110- 19 0.97 41 0.106 0.583 0.302- 20 0.97 42 0.378 0.559 0.273- 9 1.48 43 0.361 0.598 0.425- 9 1.49 44 0.475 0.429 0.410- 10 1.50 45 0.451 0.446 0.259- 10 1.49 46 0.344 0.371 0.449- 11 1.50 47 0.416 0.388 0.527- 11 1.49 48 0.316 0.476 0.562- 26 1.02 49 0.363 0.490 0.617- 26 1.02 50 0.490 0.565 0.317- 27 1.02 51 0.456 0.581 0.404- 27 1.04 52 0.641 0.641 0.556- 4 1.10 53 0.683 0.625 0.473- 4 1.10 54 0.612 0.625 0.306- 21 0.98 55 0.557 0.580 0.577- 5 1.10 56 0.541 0.537 0.477- 5 1.09 57 0.537 0.626 0.483- 5 1.10 58 0.593 0.827 0.454- 6 1.10 59 0.596 0.782 0.556- 6 1.10 60 0.561 0.752 0.469- 6 1.10 61 0.645 0.752 0.290- 23 0.97 62 0.689 0.804 0.500- 24 0.97 63 0.646 0.417 0.335- 14 1.50 64 0.674 0.402 0.487- 14 1.49 65 0.528 0.289 0.395- 15 1.49 66 0.561 0.364 0.283- 15 1.49 67 0.527 0.416 0.566- 16 1.50 68 0.547 0.297 0.569- 16 1.49 69 0.606 0.434 0.659- 29 1.00 70 0.626 0.357 0.658- 29 1.00 71 0.629 0.270 0.280- 30 1.02 72 0.614 0.220 0.365- 30 1.02 LATTYP: Found a simple orthorhombic cell. ALAT = 15.0000000000 B/A-ratio = 1.3333333333 C/A-ratio = 2.0000000000 Lattice vectors: A1 = ( 0.0000000000, 0.0000000000, -15.0000000000) A2 = ( 0.0000000000, 20.0000000000, 0.0000000000) A3 = ( 30.0000000000, 0.0000000000, 0.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 9000.0000 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667 position of ions in fractional coordinates (direct lattice) 0.216650650 0.526584490 0.328171670 0.268830620 0.396077030 0.280518720 0.138562350 0.455293790 0.229693020 0.648666720 0.640784340 0.484103810 0.555994660 0.582559310 0.503963960 0.593586750 0.776114450 0.483203550 0.270483940 0.489409960 0.286622210 0.170042390 0.534979160 0.247554800 0.361418290 0.539153060 0.362381410 0.446634490 0.472242760 0.351742980 0.375990890 0.421102120 0.487799060 0.608792360 0.577213880 0.441706410 0.642111030 0.726673200 0.438266930 0.634927120 0.422332160 0.432954620 0.569424880 0.321591510 0.362315400 0.564346620 0.367085820 0.558032470 0.282973730 0.520818700 0.187630060 0.309601110 0.511431360 0.357976550 0.194574260 0.561838280 0.153952190 0.134562330 0.595417420 0.275724400 0.598856500 0.585453950 0.334247880 0.626883330 0.500838590 0.460248820 0.637979280 0.714918990 0.328039790 0.689079220 0.770034180 0.453739880 0.394615480 0.474053210 0.402539200 0.347018020 0.459125120 0.573745310 0.458449740 0.558070230 0.341651080 0.588869900 0.370652690 0.450169700 0.600155630 0.386158620 0.643858590 0.603909590 0.258672220 0.323973120 0.205253290 0.498093500 0.386925820 0.224858630 0.577379960 0.352096970 0.257862950 0.542741550 0.157755560 0.263562430 0.372929020 0.346174070 0.300511600 0.376948600 0.253714660 0.242041710 0.379371870 0.235647730 0.112008190 0.461741130 0.179839140 0.122949630 0.437969120 0.292004820 0.160664770 0.415067840 0.206286420 0.175835700 0.584270310 0.110434300 0.106160240 0.582603350 0.301650890 0.377654600 0.558782340 0.272891210 0.361292650 0.597576780 0.424524720 0.475259610 0.428980850 0.410349330 0.450530560 0.446158260 0.259153240 0.344427460 0.371018920 0.448633650 0.415969200 0.387509310 0.526643910 0.315573580 0.476090170 0.562173550 0.362882070 0.490304680 0.617132020 0.489778410 0.564890030 0.317357570 0.455746080 0.581327400 0.403753550 0.641473630 0.641402120 0.556306520 0.683417030 0.624822180 0.473396410 0.612314640 0.624592310 0.306013170 0.556999650 0.579903620 0.577204650 0.541446950 0.536525710 0.477314110 0.536615010 0.626285690 0.483135250 0.592725940 0.826736440 0.453949640 0.595705580 0.781956510 0.556227640 0.561249500 0.752434960 0.468501650 0.644843780 0.752442320 0.289523110 0.689025860 0.803687540 0.499996790 0.645715860 0.417450910 0.335412580 0.673978140 0.401776710 0.487455740 0.527587910 0.289392860 0.395215220 0.561234680 0.364447040 0.282754290 0.527039110 0.416399080 0.565723890 0.547049310 0.297484800 0.568942390 0.605656640 0.434128590 0.659307630 0.626485870 0.357231700 0.657515150 0.628730640 0.269631600 0.279644230 0.613566930 0.220134750 0.364597090 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) 0.21665065 0.52658449 0.32817167 0.26883062 0.39607703 0.28051872 0.13856235 0.45529379 0.22969302 0.64866672 0.64078434 0.48410381 0.55599466 0.58255931 0.50396396 0.59358675 0.77611445 0.48320355 0.27048394 0.48940996 0.28662221 0.17004239 0.53497916 0.24755480 0.36141829 0.53915306 0.36238141 0.44663449 0.47224276 0.35174298 0.37599089 0.42110212 0.48779906 0.60879236 0.57721388 0.44170641 0.64211103 0.72667320 0.43826693 0.63492712 0.42233216 0.43295462 0.56942488 0.32159151 0.36231540 0.56434662 0.36708582 0.55803247 0.28297373 0.52081870 0.18763006 0.30960111 0.51143136 0.35797655 0.19457426 0.56183828 0.15395219 0.13456233 0.59541742 0.27572440 0.59885650 0.58545395 0.33424788 0.62688333 0.50083859 0.46024882 0.63797928 0.71491899 0.32803979 0.68907922 0.77003418 0.45373988 0.39461548 0.47405321 0.40253920 0.34701802 0.45912512 0.57374531 0.45844974 0.55807023 0.34165108 0.58886990 0.37065269 0.45016970 0.60015563 0.38615862 0.64385859 0.60390959 0.25867222 0.32397312 0.20525329 0.49809350 0.38692582 0.22485863 0.57737996 0.35209697 0.25786295 0.54274155 0.15775556 0.26356243 0.37292902 0.34617407 0.30051160 0.37694860 0.25371466 0.24204171 0.37937187 0.23564773 0.11200819 0.46174113 0.17983914 0.12294963 0.43796912 0.29200482 0.16066477 0.41506784 0.20628642 0.17583570 0.58427031 0.11043430 0.10616024 0.58260335 0.30165089 0.37765460 0.55878234 0.27289121 0.36129265 0.59757678 0.42452472 0.47525961 0.42898085 0.41034933 0.45053056 0.44615826 0.25915324 0.34442746 0.37101892 0.44863365 0.41596920 0.38750931 0.52664391 0.31557358 0.47609017 0.56217355 0.36288207 0.49030468 0.61713202 0.48977841 0.56489003 0.31735757 0.45574608 0.58132740 0.40375355 0.64147363 0.64140212 0.55630652 0.68341703 0.62482218 0.47339641 0.61231464 0.62459231 0.30601317 0.55699965 0.57990362 0.57720465 0.54144695 0.53652571 0.47731411 0.53661501 0.62628569 0.48313525 0.59272594 0.82673644 0.45394964 0.59570558 0.78195651 0.55622764 0.56124950 0.75243496 0.46850165 0.64484378 0.75244232 0.28952311 0.68902586 0.80368754 0.49999679 0.64571586 0.41745091 0.33541258 0.67397814 0.40177671 0.48745574 0.52758791 0.28939286 0.39521522 0.56123468 0.36444704 0.28275429 0.52703911 0.41639908 0.56572389 0.54704931 0.29748480 0.56894239 0.60565664 0.43412859 0.65930763 0.62648587 0.35723170 0.65751515 0.62873064 0.26963160 0.27964423 0.61356693 0.22013475 0.36459709 position of ions in cartesian coordinates (Angst): 6.49951950 10.53168980 4.92257505 8.06491860 7.92154060 4.20778080 4.15687050 9.10587580 3.44539530 19.46000160 12.81568680 7.26155715 16.67983980 11.65118620 7.55945940 17.80760250 15.52228900 7.24805325 8.11451820 9.78819920 4.29933315 5.10127170 10.69958320 3.71332200 10.84254870 10.78306120 5.43572115 13.39903470 9.44485520 5.27614470 11.27972670 8.42204240 7.31698590 18.26377080 11.54427760 6.62559615 19.26333090 14.53346400 6.57400395 19.04781360 8.44664320 6.49431930 17.08274640 6.43183020 5.43473100 16.93039860 7.34171640 8.37048705 8.48921190 10.41637400 2.81445090 9.28803330 10.22862720 5.36964825 5.83722780 11.23676560 2.30928285 4.03686990 11.90834840 4.13586600 17.96569500 11.70907900 5.01371820 18.80649990 10.01677180 6.90373230 19.13937840 14.29837980 4.92059685 20.67237660 15.40068360 6.80609820 11.83846440 9.48106420 6.03808800 10.41054060 9.18250240 8.60617965 13.75349220 11.16140460 5.12476620 17.66609700 7.41305380 6.75254550 18.00466890 7.72317240 9.65787885 18.11728770 5.17344440 4.85959680 6.15759870 9.96187000 5.80388730 6.74575890 11.54759920 5.28145455 7.73588850 10.85483100 2.36633340 7.90687290 7.45858040 5.19261105 9.01534800 7.53897200 3.80571990 7.26125130 7.58743740 3.53471595 3.36024570 9.23482260 2.69758710 3.68848890 8.75938240 4.38007230 4.81994310 8.30135680 3.09429630 5.27507100 11.68540620 1.65651450 3.18480720 11.65206700 4.52476335 11.32963800 11.17564680 4.09336815 10.83877950 11.95153560 6.36787080 14.25778830 8.57961700 6.15523995 13.51591680 8.92316520 3.88729860 10.33282380 7.42037840 6.72950475 12.47907600 7.75018620 7.89965865 9.46720740 9.52180340 8.43260325 10.88646210 9.80609360 9.25698030 14.69335230 11.29780060 4.76036355 13.67238240 11.62654800 6.05630325 19.24420890 12.82804240 8.34459780 20.50251090 12.49644360 7.10094615 18.36943920 12.49184620 4.59019755 16.70998950 11.59807240 8.65806975 16.24340850 10.73051420 7.15971165 16.09845030 12.52571380 7.24702875 17.78177820 16.53472880 6.80924460 17.87116740 15.63913020 8.34341460 16.83748500 15.04869920 7.02752475 19.34531340 15.04884640 4.34284665 20.67077580 16.07375080 7.49995185 19.37147580 8.34901820 5.03118870 20.21934420 8.03553420 7.31183610 15.82763730 5.78785720 5.92822830 16.83704040 7.28894080 4.24131435 15.81117330 8.32798160 8.48585835 16.41147930 5.94969600 8.53413585 18.16969920 8.68257180 9.88961445 18.79457610 7.14463400 9.86272725 18.86191920 5.39263200 4.19466345 18.40700790 4.40269500 5.46895635 -------------------------------------------------------------------------------------------------------- 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 563026. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7994. 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 2396 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) : 0.1448430E+04 (-0.4423379E+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 = 14808.26448263 -Hartree energ DENC = -20324.48363645 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.10372672 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03626032 eigenvalues EBANDS = -1105.34113692 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1448.42964849 eV energy without entropy = 1448.39338817 energy(sigma->0) = 1448.41756172 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 417 total energy-change (2. order) :-0.1218031E+04 (-0.1141602E+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 = 14808.26448263 -Hartree energ DENC = -20324.48363645 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.10372672 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.05946578 eigenvalues EBANDS = -2323.39492312 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 230.39906775 eV energy without entropy = 230.33960197 energy(sigma->0) = 230.37924582 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) :-0.5982731E+03 (-0.5949803E+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 = 14808.26448263 -Hartree energ DENC = -20324.48363645 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.10372672 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02130334 eigenvalues EBANDS = -2921.62982088 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -367.87399245 eV energy without entropy = -367.89529579 energy(sigma->0) = -367.88109357 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.6525327E+02 (-0.6502348E+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 = 14808.26448263 -Hartree energ DENC = -20324.48363645 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.10372672 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03204695 eigenvalues EBANDS = -2986.89383567 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.12726362 eV energy without entropy = -433.15931057 energy(sigma->0) = -433.13794594 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.1430396E+01 (-0.1427351E+01) number of electron 184.0000052 magnetization augmentation part 8.2864033 magnetization Broyden mixing: rms(total) = 0.42687E+01 rms(broyden)= 0.42663E+01 rms(prec ) = 0.44289E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14808.26448263 -Hartree energ DENC = -20324.48363645 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.10372672 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03266946 eigenvalues EBANDS = -2988.32485393 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.55765938 eV energy without entropy = -434.59032884 energy(sigma->0) = -434.56854920 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4593047E+02 (-0.1501830E+02) number of electron 184.0000045 magnetization augmentation part 6.3768972 magnetization Broyden mixing: rms(total) = 0.20840E+01 rms(broyden)= 0.20832E+01 rms(prec ) = 0.21219E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1477 1.1477 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14808.26448263 -Hartree energ DENC = -20753.25090214 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.40162889 PAW double counting = 10134.48085054 -9988.99781727 entropy T*S EENTRO = 0.02842982 eigenvalues EBANDS = -2533.79556390 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.62718584 eV energy without entropy = -388.65561565 energy(sigma->0) = -388.63666244 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3458506E+01 (-0.1270148E+01) number of electron 184.0000047 magnetization augmentation part 6.0929101 magnetization Broyden mixing: rms(total) = 0.10432E+01 rms(broyden)= 0.10429E+01 rms(prec ) = 0.10685E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2864 1.2864 1.2864 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14808.26448263 -Hartree energ DENC = -20894.76176610 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.52354529 PAW double counting = 15028.83583452 -14884.05732916 entropy T*S EENTRO = 0.03228747 eigenvalues EBANDS = -2396.24744041 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.16868018 eV energy without entropy = -385.20096765 energy(sigma->0) = -385.17944267 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1438398E+01 (-0.2740483E+00) number of electron 184.0000047 magnetization augmentation part 6.1846395 magnetization Broyden mixing: rms(total) = 0.43130E+00 rms(broyden)= 0.43124E+00 rms(prec ) = 0.45001E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4679 2.2618 1.0709 1.0709 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14808.26448263 -Hartree energ DENC = -20968.84700297 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.53719653 PAW double counting = 17270.57056640 -17126.01092554 entropy T*S EENTRO = 0.01272945 eigenvalues EBANDS = -2324.49903454 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.73028244 eV energy without entropy = -383.74301189 energy(sigma->0) = -383.73452559 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5748979E+00 (-0.6359371E-01) number of electron 184.0000047 magnetization augmentation part 6.1591542 magnetization Broyden mixing: rms(total) = 0.10108E+00 rms(broyden)= 0.10102E+00 rms(prec ) = 0.12240E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3905 2.2767 1.0300 1.0300 1.2255 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14808.26448263 -Hartree energ DENC = -21051.48784527 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.64380199 PAW double counting = 18943.89173511 -18799.62863519 entropy T*S EENTRO = 0.02627173 eigenvalues EBANDS = -2245.10690114 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.15538456 eV energy without entropy = -383.18165629 energy(sigma->0) = -383.16414180 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.6556377E-01 (-0.2577643E-01) number of electron 184.0000047 magnetization augmentation part 6.1468656 magnetization Broyden mixing: rms(total) = 0.10202E+00 rms(broyden)= 0.10184E+00 rms(prec ) = 0.11766E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2043 2.2991 1.1835 0.8579 0.8579 0.8231 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14808.26448263 -Hartree energ DENC = -21075.51560884 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.26149458 PAW double counting = 19022.60904760 -18878.30634334 entropy T*S EENTRO = 0.04052525 eigenvalues EBANDS = -2221.68512427 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.08982079 eV energy without entropy = -383.13034604 energy(sigma->0) = -383.10332921 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1122845E-01 (-0.2772245E-01) number of electron 184.0000047 magnetization augmentation part 6.1444976 magnetization Broyden mixing: rms(total) = 0.76338E-01 rms(broyden)= 0.76107E-01 rms(prec ) = 0.93985E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2060 2.2069 1.5584 1.1092 1.1092 0.8376 0.4150 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14808.26448263 -Hartree energ DENC = -21081.01420970 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.37281957 PAW double counting = 19038.67603005 -18894.35617543 entropy T*S EENTRO = 0.03813196 eigenvalues EBANDS = -2216.30137702 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.07859234 eV energy without entropy = -383.11672430 energy(sigma->0) = -383.09130300 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.3653667E-01 (-0.5429819E-02) number of electron 184.0000047 magnetization augmentation part 6.1467632 magnetization Broyden mixing: rms(total) = 0.39490E-01 rms(broyden)= 0.39399E-01 rms(prec ) = 0.54851E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2939 2.3554 2.3554 1.1024 1.1024 0.8816 0.8816 0.3788 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14808.26448263 -Hartree energ DENC = -21098.14508601 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.63052314 PAW double counting = 19024.20090794 -18879.81749725 entropy T*S EENTRO = 0.05050399 eigenvalues EBANDS = -2199.46759569 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.04205567 eV energy without entropy = -383.09255965 energy(sigma->0) = -383.05889033 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1538744E-01 (-0.3298147E-02) number of electron 184.0000047 magnetization augmentation part 6.1455165 magnetization Broyden mixing: rms(total) = 0.55039E-01 rms(broyden)= 0.54960E-01 rms(prec ) = 0.64522E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1937 2.4253 2.4253 1.0936 1.0936 0.8557 0.8557 0.4004 0.4004 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14808.26448263 -Hartree energ DENC = -21119.83549819 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.99117049 PAW double counting = 19014.76193421 -18870.33021362 entropy T*S EENTRO = 0.05421870 eigenvalues EBANDS = -2178.17446804 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.02666823 eV energy without entropy = -383.08088693 energy(sigma->0) = -383.04474113 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3265807E-02 (-0.1190688E-02) number of electron 184.0000047 magnetization augmentation part 6.1425280 magnetization Broyden mixing: rms(total) = 0.33665E-01 rms(broyden)= 0.33614E-01 rms(prec ) = 0.42959E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1811 2.5620 2.5620 1.0551 1.0551 0.9917 0.9917 0.5251 0.5251 0.3619 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14808.26448263 -Hartree energ DENC = -21123.65261968 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.04446832 PAW double counting = 19011.67661726 -18867.23991655 entropy T*S EENTRO = 0.05287727 eigenvalues EBANDS = -2174.41101727 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.02340242 eV energy without entropy = -383.07627969 energy(sigma->0) = -383.04102818 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.4741255E-03 (-0.5564995E-03) number of electron 184.0000047 magnetization augmentation part 6.1412777 magnetization Broyden mixing: rms(total) = 0.16504E-01 rms(broyden)= 0.16464E-01 rms(prec ) = 0.25370E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2509 3.1012 2.5544 1.2219 1.2219 1.0165 1.0165 0.9496 0.5260 0.5260 0.3753 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14808.26448263 -Hartree energ DENC = -21132.57694787 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16221023 PAW double counting = 19003.60556625 -18859.15767000 entropy T*S EENTRO = 0.05211262 eigenvalues EBANDS = -2165.61533600 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.02387655 eV energy without entropy = -383.07598916 energy(sigma->0) = -383.04124742 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7791896E-02 (-0.5353399E-03) number of electron 184.0000047 magnetization augmentation part 6.1391273 magnetization Broyden mixing: rms(total) = 0.11665E-01 rms(broyden)= 0.11640E-01 rms(prec ) = 0.17288E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2743 3.3395 2.5541 1.4093 1.4093 1.0513 1.0513 0.8842 0.8842 0.5294 0.5294 0.3755 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14808.26448263 -Hartree energ DENC = -21144.97744235 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.29446275 PAW double counting = 18983.64078745 -18839.18167132 entropy T*S EENTRO = 0.05141058 eigenvalues EBANDS = -2153.36540379 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.03166844 eV energy without entropy = -383.08307902 energy(sigma->0) = -383.04880530 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.9602112E-02 (-0.2675922E-03) number of electron 184.0000047 magnetization augmentation part 6.1395018 magnetization Broyden mixing: rms(total) = 0.87517E-02 rms(broyden)= 0.87470E-02 rms(prec ) = 0.12730E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3108 3.9578 2.4590 1.7291 1.1138 1.1138 1.1373 1.1373 0.8319 0.8319 0.5217 0.5217 0.3749 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14808.26448263 -Hartree energ DENC = -21151.46117418 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.32991204 PAW double counting = 18971.33160719 -18826.86836874 entropy T*S EENTRO = 0.05188869 eigenvalues EBANDS = -2146.93132378 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.04127055 eV energy without entropy = -383.09315924 energy(sigma->0) = -383.05856678 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.8563930E-02 (-0.2006414E-03) number of electron 184.0000047 magnetization augmentation part 6.1388549 magnetization Broyden mixing: rms(total) = 0.11089E-01 rms(broyden)= 0.11071E-01 rms(prec ) = 0.13475E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4089 4.8358 2.3626 2.3626 1.4219 1.4219 0.9816 0.9816 0.9676 0.9676 0.3757 0.5358 0.5358 0.5658 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14808.26448263 -Hartree energ DENC = -21157.82471976 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.37187982 PAW double counting = 18966.63689422 -18822.17104746 entropy T*S EENTRO = 0.05096362 eigenvalues EBANDS = -2140.61999315 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.04983448 eV energy without entropy = -383.10079811 energy(sigma->0) = -383.06682236 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.9261381E-02 (-0.2618104E-03) number of electron 184.0000047 magnetization augmentation part 6.1389758 magnetization Broyden mixing: rms(total) = 0.63565E-02 rms(broyden)= 0.63109E-02 rms(prec ) = 0.77096E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4611 5.6855 2.6904 2.4008 1.3247 1.3247 1.1465 1.0744 1.0744 0.8765 0.8765 0.5387 0.5387 0.3758 0.5276 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14808.26448263 -Hartree energ DENC = -21162.48126020 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.39000459 PAW double counting = 18966.35014713 -18821.88314130 entropy T*S EENTRO = 0.05181550 eigenvalues EBANDS = -2135.99284981 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.05909587 eV energy without entropy = -383.11091136 energy(sigma->0) = -383.07636770 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.5190659E-02 (-0.6368722E-04) number of electron 184.0000047 magnetization augmentation part 6.1387053 magnetization Broyden mixing: rms(total) = 0.34586E-02 rms(broyden)= 0.34446E-02 rms(prec ) = 0.42484E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4646 5.9697 2.7277 2.3876 1.5131 1.5131 1.2702 1.0436 1.0436 0.9102 0.9102 0.6839 0.5373 0.5373 0.3758 0.5452 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14808.26448263 -Hartree energ DENC = -21164.21325990 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.39091588 PAW double counting = 18966.41011554 -18821.94271821 entropy T*S EENTRO = 0.05166693 eigenvalues EBANDS = -2134.26719498 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.06428652 eV energy without entropy = -383.11595345 energy(sigma->0) = -383.08150883 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.4224278E-02 (-0.2387987E-04) number of electron 184.0000047 magnetization augmentation part 6.1385683 magnetization Broyden mixing: rms(total) = 0.25937E-02 rms(broyden)= 0.25919E-02 rms(prec ) = 0.32027E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5126 6.7154 3.1042 2.3759 1.7139 1.3808 1.3808 1.0237 1.0237 1.0329 1.0329 0.7161 0.7161 0.3758 0.5373 0.5373 0.5348 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14808.26448263 -Hartree energ DENC = -21164.89562455 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.38751498 PAW double counting = 18969.05483457 -18824.58699354 entropy T*S EENTRO = 0.05150906 eigenvalues EBANDS = -2133.58593954 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.06851080 eV energy without entropy = -383.12001986 energy(sigma->0) = -383.08568049 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.3507141E-02 (-0.1797725E-04) number of electron 184.0000047 magnetization augmentation part 6.1384739 magnetization Broyden mixing: rms(total) = 0.20855E-02 rms(broyden)= 0.20804E-02 rms(prec ) = 0.24979E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5472 7.0742 3.2874 2.2138 2.2138 1.3904 1.3904 1.0864 1.0864 1.0792 1.0792 0.8608 0.7661 0.7661 0.3758 0.5406 0.5406 0.5516 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14808.26448263 -Hartree energ DENC = -21165.56247797 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.38388608 PAW double counting = 18972.03844987 -18827.57058534 entropy T*S EENTRO = 0.05164650 eigenvalues EBANDS = -2132.91912531 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.07201794 eV energy without entropy = -383.12366444 energy(sigma->0) = -383.08923344 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.2203463E-02 (-0.1126510E-04) number of electron 184.0000047 magnetization augmentation part 6.1386719 magnetization Broyden mixing: rms(total) = 0.11342E-02 rms(broyden)= 0.11332E-02 rms(prec ) = 0.14231E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6166 7.7269 4.0743 2.4117 2.4117 1.3843 1.3351 1.0386 1.0386 1.1042 1.1042 1.0932 0.9116 0.7320 0.7320 0.5399 0.5399 0.3758 0.5446 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14808.26448263 -Hartree energ DENC = -21165.73885037 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.37865575 PAW double counting = 18972.72835532 -18828.25976385 entropy T*S EENTRO = 0.05164567 eigenvalues EBANDS = -2132.74045216 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.07422141 eV energy without entropy = -383.12586707 energy(sigma->0) = -383.09143663 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1464656E-02 (-0.7146041E-05) number of electron 184.0000047 magnetization augmentation part 6.1386288 magnetization Broyden mixing: rms(total) = 0.71857E-03 rms(broyden)= 0.71664E-03 rms(prec ) = 0.86169E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6205 7.8630 4.2348 2.5031 2.5031 1.4712 1.4712 1.1214 1.1214 1.1180 1.1180 0.9950 0.9155 0.9155 0.7187 0.7187 0.3758 0.5399 0.5399 0.5451 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14808.26448263 -Hartree energ DENC = -21165.89808025 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.37592387 PAW double counting = 18974.01643727 -18829.54804971 entropy T*S EENTRO = 0.05161537 eigenvalues EBANDS = -2132.57972084 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.07568606 eV energy without entropy = -383.12730143 energy(sigma->0) = -383.09289119 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.4436650E-03 (-0.1456484E-05) number of electron 184.0000047 magnetization augmentation part 6.1385471 magnetization Broyden mixing: rms(total) = 0.52273E-03 rms(broyden)= 0.52199E-03 rms(prec ) = 0.63647E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6805 8.2285 4.8248 2.6355 2.6355 1.7294 1.7294 1.0431 1.0431 1.0645 1.0645 1.1204 1.1204 1.0191 0.8766 0.7366 0.7366 0.3758 0.5398 0.5398 0.5460 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14808.26448263 -Hartree energ DENC = -21165.92126709 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.37507796 PAW double counting = 18973.36517456 -18828.89686223 entropy T*S EENTRO = 0.05158570 eigenvalues EBANDS = -2132.55602685 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.07612973 eV energy without entropy = -383.12771543 energy(sigma->0) = -383.09332496 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.4564683E-03 (-0.2002578E-05) number of electron 184.0000047 magnetization augmentation part 6.1385075 magnetization Broyden mixing: rms(total) = 0.67461E-03 rms(broyden)= 0.67409E-03 rms(prec ) = 0.75502E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6807 8.3091 5.1681 2.7019 2.7019 2.1008 1.4020 1.4020 1.0497 1.0497 1.0624 1.0624 0.9971 0.9971 0.9148 0.9148 0.7303 0.7303 0.3758 0.5399 0.5399 0.5454 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14808.26448263 -Hartree energ DENC = -21165.95756967 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.37465608 PAW double counting = 18972.97214024 -18828.50395550 entropy T*S EENTRO = 0.05158320 eigenvalues EBANDS = -2132.51962876 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.07658620 eV energy without entropy = -383.12816939 energy(sigma->0) = -383.09378059 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1229736E-03 (-0.3562464E-06) number of electron 184.0000047 magnetization augmentation part 6.1385089 magnetization Broyden mixing: rms(total) = 0.34776E-03 rms(broyden)= 0.34734E-03 rms(prec ) = 0.39671E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7038 8.4496 5.4870 2.7951 2.7951 1.9084 1.7171 1.1267 1.1267 1.2790 1.2790 1.0695 1.0695 1.0252 1.0252 1.0352 0.8113 0.7412 0.7412 0.3758 0.5399 0.5399 0.5457 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14808.26448263 -Hartree energ DENC = -21165.97318456 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.37481250 PAW double counting = 18972.82776420 -18828.35968226 entropy T*S EENTRO = 0.05158577 eigenvalues EBANDS = -2132.50419304 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.07670917 eV energy without entropy = -383.12829494 energy(sigma->0) = -383.09390443 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 192 total energy-change (2. order) :-0.9496799E-04 (-0.5044603E-06) number of electron 184.0000047 magnetization augmentation part 6.1385442 magnetization Broyden mixing: rms(total) = 0.24854E-03 rms(broyden)= 0.24718E-03 rms(prec ) = 0.27924E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7046 8.4838 5.6480 3.0931 2.5851 2.0333 2.0333 1.1350 1.1350 1.3355 1.3355 1.0507 1.0507 1.0341 1.0341 0.9401 0.8998 0.8998 0.7391 0.7391 0.3758 0.5399 0.5399 0.5457 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14808.26448263 -Hartree energ DENC = -21165.98416035 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.37458738 PAW double counting = 18972.71869632 -18828.25060247 entropy T*S EENTRO = 0.05159753 eigenvalues EBANDS = -2132.49311078 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.07680414 eV energy without entropy = -383.12840167 energy(sigma->0) = -383.09400331 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.4199419E-04 (-0.1260539E-06) number of electron 184.0000047 magnetization augmentation part 6.1385397 magnetization Broyden mixing: rms(total) = 0.17448E-03 rms(broyden)= 0.17433E-03 rms(prec ) = 0.19879E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7153 8.5400 6.0317 3.3386 2.3852 2.3852 1.8244 1.1840 1.1840 1.4301 1.1855 1.1855 1.1698 1.1698 1.0400 1.0400 0.9554 0.8164 0.8164 0.7420 0.7420 0.3758 0.5399 0.5399 0.5457 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14808.26448263 -Hartree energ DENC = -21165.99848475 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.37481101 PAW double counting = 18972.71983573 -18828.25173221 entropy T*S EENTRO = 0.05160812 eigenvalues EBANDS = -2132.47907226 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.07684613 eV energy without entropy = -383.12845426 energy(sigma->0) = -383.09404884 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 192 total energy-change (2. order) :-0.2796188E-04 (-0.1023460E-06) number of electron 184.0000047 magnetization augmentation part 6.1385322 magnetization Broyden mixing: rms(total) = 0.96659E-04 rms(broyden)= 0.96474E-04 rms(prec ) = 0.11194E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7383 8.6554 6.2476 3.7476 2.3539 2.0514 2.0514 1.6073 1.6073 1.4248 1.1540 1.1540 1.0364 1.0364 1.0692 1.0692 0.9387 0.9387 0.9297 0.9068 0.7385 0.7385 0.3758 0.5399 0.5399 0.5457 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14808.26448263 -Hartree energ DENC = -21166.00507722 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.37483224 PAW double counting = 18972.72317269 -18828.25507066 entropy T*S EENTRO = 0.05160639 eigenvalues EBANDS = -2132.47252577 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.07687409 eV energy without entropy = -383.12848048 energy(sigma->0) = -383.09407622 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1794559E-04 (-0.5602951E-07) number of electron 184.0000047 magnetization augmentation part 6.1385346 magnetization Broyden mixing: rms(total) = 0.67067E-04 rms(broyden)= 0.67041E-04 rms(prec ) = 0.79283E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7725 8.7650 6.5762 4.0840 2.5849 2.5849 1.8117 1.8117 1.4438 1.4438 1.2003 1.2003 1.2226 1.2226 1.0274 1.0274 1.0750 0.3758 0.9107 0.9107 0.5399 0.5399 0.8531 0.8531 0.7380 0.7380 0.5457 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14808.26448263 -Hartree energ DENC = -21166.01059807 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.37479891 PAW double counting = 18972.67416564 -18828.20602760 entropy T*S EENTRO = 0.05160448 eigenvalues EBANDS = -2132.46702362 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.07689204 eV energy without entropy = -383.12849652 energy(sigma->0) = -383.09409353 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.1162568E-04 (-0.4000165E-07) number of electron 184.0000047 magnetization augmentation part 6.1385326 magnetization Broyden mixing: rms(total) = 0.35988E-04 rms(broyden)= 0.35869E-04 rms(prec ) = 0.42012E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7797 8.8352 6.8654 4.4891 2.7174 2.5950 1.8496 1.8496 1.4774 1.4774 1.1789 1.1789 1.3386 1.0026 1.0026 1.0721 1.0721 0.9545 0.9545 0.9105 0.9105 0.3758 0.8446 0.7377 0.7377 0.5399 0.5399 0.5457 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14808.26448263 -Hartree energ DENC = -21166.01464812 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.37480869 PAW double counting = 18972.72555594 -18828.25741965 entropy T*S EENTRO = 0.05160272 eigenvalues EBANDS = -2132.46299147 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.07690366 eV energy without entropy = -383.12850638 energy(sigma->0) = -383.09410457 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.4068279E-05 (-0.1852491E-07) number of electron 184.0000047 magnetization augmentation part 6.1385326 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14808.26448263 -Hartree energ DENC = -21166.01569740 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.37478393 PAW double counting = 18972.71836232 -18828.25022089 entropy T*S EENTRO = 0.05160172 eigenvalues EBANDS = -2132.46192564 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.07690773 eV energy without entropy = -383.12850945 energy(sigma->0) = -383.09410831 -------------------------------------------------------------------------------------------------------- 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 -57.5026 2 -57.3688 3 -57.9272 4 -57.6581 5 -57.4955 6 -58.0726 7 -92.9838 8 -93.4477 9 -92.9755 10 -92.7894 11 -92.8084 12 -93.1189 13 -93.6245 14 -93.1734 15 -92.8299 16 -92.8714 17 -79.3029 18 -79.6190 19 -80.3919 20 -80.1948 21 -79.6607 22 -79.8343 23 -80.5120 24 -80.2551 25 -71.9796 26 -72.2776 27 -72.1312 28 -72.0015 29 -72.2109 30 -72.3842 31 -41.6398 32 -41.5395 33 -43.3585 34 -41.1677 35 -41.1253 36 -41.2299 37 -41.7352 38 -41.7702 39 -41.6973 40 -44.7033 41 -44.6228 42 -39.6460 43 -39.7820 44 -39.7049 45 -39.8516 46 -39.6480 47 -39.8245 48 -42.9465 49 -42.9510 50 -42.7950 51 -42.6178 52 -41.8304 53 -41.7170 54 -43.7293 55 -41.4309 56 -41.4570 57 -41.4576 58 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-5.7826 2.00089 89 -5.4900 2.07084 90 -5.4509 2.05845 91 -5.4003 1.97631 92 -5.3746 1.89344 93 -0.8335 -0.00000 94 -0.7366 -0.00000 95 -0.4085 -0.00000 96 -0.3257 -0.00000 97 -0.2134 -0.00000 98 -0.1108 -0.00000 99 -0.0524 -0.00000 100 -0.0160 -0.00000 101 0.1600 0.00000 102 0.2098 0.00000 103 0.2432 0.00000 104 0.3256 0.00000 105 0.3872 0.00000 106 0.3969 0.00000 107 0.5102 0.00000 108 0.5218 0.00000 109 0.5392 0.00000 110 0.6053 0.00000 111 0.6164 0.00000 112 0.6728 0.00000 113 0.6953 0.00000 114 0.7106 0.00000 115 0.7638 0.00000 116 0.7926 0.00000 117 0.8006 0.00000 118 0.8272 0.00000 119 0.8480 0.00000 120 0.8780 0.00000 121 0.9036 0.00000 122 0.9207 0.00000 123 0.9691 0.00000 124 1.0355 0.00000 125 1.0646 0.00000 126 1.0829 0.00000 127 1.1089 0.00000 128 1.1172 0.00000 129 1.1504 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 10.175 13.530 0.001 0.003 -0.001 -0.004 -0.010 0.003 13.530 17.991 0.002 0.004 -0.001 -0.005 -0.014 0.004 0.001 0.002 -4.312 0.001 -0.003 8.437 -0.003 0.005 0.003 0.004 0.001 -4.309 0.001 -0.003 8.433 -0.002 -0.001 -0.001 -0.003 0.001 -4.305 0.005 -0.002 8.426 -0.004 -0.005 8.437 -0.003 0.005 -18.645 0.005 -0.010 -0.010 -0.014 -0.003 8.433 -0.002 0.005 -18.636 0.003 0.003 0.004 0.005 -0.002 8.426 -0.010 0.003 -18.622 total augmentation occupancy for first ion, spin component: 1 7.268 -3.082 0.100 0.199 -0.035 0.015 0.031 -0.006 -3.082 1.335 -0.075 -0.158 0.034 -0.008 -0.017 0.003 0.100 -0.075 1.590 -0.001 -0.006 0.137 -0.003 0.006 0.199 -0.158 -0.001 1.588 0.005 -0.003 0.131 -0.001 -0.035 0.034 -0.006 0.005 1.607 0.006 -0.001 0.125 0.015 -0.008 0.137 -0.003 0.006 0.012 -0.000 0.001 0.031 -0.017 -0.003 0.131 -0.001 -0.000 0.011 -0.000 -0.006 0.003 0.006 -0.001 0.125 0.001 -0.000 0.010 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 12.76275 12.76275 12.76275 Ewald 4791.66762 4329.63396 5686.95038 626.25650 -483.98066 1227.76897 Hartree 6773.47578 6449.56007 7942.98079 560.73977 -416.52612 1204.44501 E(xc) -723.87409 -724.27229 -724.17063 0.13330 -0.30367 -0.19568 Local -13551.00747-12768.71265-15602.98554 -1186.62541 881.12781 -2437.53868 n-local -65.97497 -61.82189 -62.68052 -1.10961 0.73056 -1.59328 augment 10.83489 10.16998 9.90076 -0.19685 1.37011 0.00877 Kinetic 2745.99236 2742.22142 2724.66104 2.07065 17.31861 8.81426 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -6.1231325 -10.4586542 -12.5809800 1.2683539 -0.2633563 1.7093707 in kB -1.0900382 -1.8618465 -2.2396623 0.2257920 -0.0468826 0.3043017 external PRESSURE = -1.7305157 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 9000.00 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.103E+03 -.310E+02 -.106E+03 -.101E+03 0.296E+02 0.103E+03 -.107E+01 0.134E+01 0.332E+01 -.259E-04 -.229E-04 -.689E-06 0.608E+02 0.184E+03 0.264E+02 -.604E+02 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-.278E+02 -.586E+02 -.568E+02 0.292E+02 0.665E+02 0.588E+02 -.117E+01 -.726E+01 -.182E+01 -.272E-05 -.167E-04 -.173E-04 -.774E+02 0.590E+02 -.461E+02 0.840E+02 -.638E+02 0.479E+02 -.593E+01 0.443E+01 -.163E+01 -.111E-04 0.126E-04 -.255E-04 -.708E+02 0.122E+02 0.647E+02 0.757E+02 -.107E+02 -.693E+02 -.509E+01 -.149E+01 0.469E+01 -.749E-05 0.176E-04 0.215E-04 -.355E+02 0.837E+02 -.315E+02 0.373E+02 -.889E+02 0.355E+02 -.192E+01 0.534E+01 -.413E+01 -.762E-05 0.335E-04 0.151E-05 ----------------------------------------------------------------------------------------------- 0.337E+02 -.512E+02 -.352E+02 0.163E-12 -.199E-12 -.291E-12 -.337E+02 0.512E+02 0.352E+02 0.743E-04 -.618E-03 -.169E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.49952 10.53169 4.92258 0.023366 -0.015557 0.018897 8.06492 7.92154 4.20778 0.006621 0.042422 0.004371 4.15687 9.10588 3.44540 -0.010282 -0.005058 -0.010061 19.46000 12.81569 7.26156 -0.036848 0.068889 0.003054 16.67984 11.65119 7.55946 -0.082709 -0.011147 -0.116382 17.80760 15.52229 7.24805 0.046518 -0.033781 -0.005072 8.11452 9.78820 4.29933 -0.082146 -0.034089 -0.071511 5.10127 10.69958 3.71332 0.023679 -0.024714 0.047392 10.84255 10.78306 5.43572 -0.349569 -0.074797 -0.096288 13.39903 9.44486 5.27614 0.128011 0.378836 0.351734 11.27973 8.42204 7.31699 -0.164231 -0.152133 -0.017163 18.26377 11.54428 6.62560 0.212200 -0.045819 0.217315 19.26333 14.53346 6.57400 0.175742 0.135340 0.075061 19.04781 8.44664 6.49432 -0.013886 -0.065697 -0.197214 17.08275 6.43183 5.43473 -0.211072 -0.062701 -0.141216 16.93040 7.34172 8.37049 0.044986 -0.009054 -0.194845 8.48921 10.41637 2.81445 -0.011006 -0.000255 0.036225 9.28803 10.22863 5.36965 0.017997 0.066481 0.099208 5.83723 11.23677 2.30928 -0.054416 0.035862 -0.088284 4.03687 11.90835 4.13587 -0.166597 0.035004 0.046267 17.96569 11.70908 5.01372 -0.072274 -0.073958 -0.212034 18.80650 10.01677 6.90373 0.102091 -0.042318 0.041560 19.13938 14.29838 4.92060 0.000988 -0.035203 0.028881 20.67238 15.40068 6.80610 -0.099830 -0.021015 -0.133095 11.83846 9.48106 6.03809 -0.022604 -0.023557 -0.125919 10.41054 9.18250 8.60618 0.105359 0.053013 -0.061863 13.75349 11.16140 5.12477 0.122029 -0.437692 1.044909 17.66610 7.41305 6.75255 0.110510 0.286615 0.481113 18.00467 7.72317 9.65788 -0.774649 -0.296931 -0.410039 18.11729 5.17344 4.85960 0.316910 -0.230409 0.030726 6.15760 9.96187 5.80389 -0.007117 0.008986 -0.004034 6.74576 11.54760 5.28145 -0.018215 -0.016258 -0.010592 7.73589 10.85483 2.36633 -0.000876 -0.018529 0.005014 7.90687 7.45858 5.19261 -0.006332 0.003634 0.019910 9.01535 7.53897 3.80572 -0.001227 0.004007 -0.004144 7.26125 7.58744 3.53472 -0.008866 -0.029877 -0.013210 3.36025 9.23482 2.69759 -0.017442 -0.009349 -0.023823 3.68849 8.75938 4.38007 -0.003703 -0.001637 0.007336 4.81994 8.30136 3.09430 0.010167 0.004000 -0.009219 5.27507 11.68541 1.65651 0.032787 -0.017784 0.025335 3.18481 11.65207 4.52476 0.092942 0.020017 -0.043729 11.32964 11.17565 4.09337 -0.157846 0.006822 -0.085568 10.83878 11.95154 6.36787 0.031016 -0.029651 -0.002462 14.25779 8.57962 6.15524 0.070731 0.076134 -0.074881 13.51592 8.92317 3.88730 -0.171293 -0.121772 -0.095985 10.33282 7.42038 6.72950 0.062860 0.046102 0.100137 12.47908 7.75019 7.89966 -0.028546 0.049584 -0.035922 9.46721 9.52180 8.43260 -0.048065 -0.021631 -0.027940 10.88646 9.80609 9.25698 0.025572 -0.058265 -0.039243 14.69335 11.29780 4.76036 0.270441 0.465909 -0.155267 13.67238 11.62655 6.05630 0.314276 -0.222073 -0.757881 19.24421 12.82804 8.34460 0.279170 0.086152 0.027077 20.50251 12.49644 7.10095 0.013528 0.071963 0.062880 18.36944 12.49185 4.59020 -0.005709 0.097863 0.043557 16.70999 11.59807 8.65807 0.133828 -0.056470 -0.147805 16.24341 10.73051 7.15971 -0.786788 -0.104987 0.192004 16.09845 12.52571 7.24703 -0.220790 -0.024127 0.005072 17.78178 16.53473 6.80924 0.036459 -0.079388 0.004218 17.87117 15.63913 8.34341 0.017849 -0.021398 -0.052120 16.83749 15.04870 7.02752 0.078907 -0.031323 -0.013491 19.34531 15.04885 4.34285 0.007748 0.050435 -0.026724 20.67078 16.07375 7.49995 0.013285 0.114313 0.080300 19.37148 8.34902 5.03119 0.011671 -0.032650 0.097023 20.21934 8.03553 7.31184 0.041978 -0.123707 0.018387 15.82764 5.78786 5.92823 0.048251 0.030489 -0.014916 16.83704 7.28894 4.24131 -0.009709 0.004075 -0.008563 15.81117 8.32798 8.48586 0.064619 -0.038175 -0.037362 16.41148 5.94970 8.53414 0.045076 0.043127 0.009300 18.16970 8.68257 9.88961 0.166102 0.644646 0.204821 18.79458 7.14463 9.86273 0.598684 -0.365821 0.173108 18.86192 5.39263 4.19466 -0.149532 -0.013539 0.104082 18.40701 4.40269 5.46896 -0.110780 0.203577 -0.140407 ----------------------------------------------------------------------------------- total drift: -0.008817 -0.010883 0.023289 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.0769077329 eV energy without entropy= -383.1285094512 energy(sigma->0) = -383.09410831 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.1 % volume of typ 2: 0.6 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.672 1.494 0.013 2.179 2 0.672 1.505 0.017 2.194 3 0.672 1.505 0.017 2.194 4 0.672 1.501 0.013 2.187 5 0.673 1.520 0.017 2.211 6 0.671 1.498 0.017 2.185 7 0.667 0.962 0.335 1.964 8 0.673 0.962 0.321 1.956 9 0.680 0.964 0.268 1.912 10 0.684 0.981 0.230 1.895 11 0.678 0.977 0.233 1.889 12 0.669 0.981 0.351 2.001 13 0.671 0.954 0.315 1.940 14 0.673 0.963 0.274 1.909 15 0.679 0.984 0.239 1.902 16 0.679 0.973 0.231 1.883 17 1.244 2.949 0.010 4.203 18 1.237 2.972 0.005 4.214 19 1.242 2.953 0.010 4.204 20 1.245 2.944 0.010 4.199 21 1.242 2.955 0.010 4.208 22 1.234 2.982 0.004 4.220 23 1.242 2.953 0.010 4.205 24 1.245 2.944 0.011 4.200 25 0.974 2.201 0.006 3.180 26 0.965 2.229 0.014 3.208 27 0.981 2.189 0.015 3.186 28 0.975 2.188 0.006 3.169 29 0.961 2.261 0.015 3.236 30 0.965 2.225 0.014 3.204 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.160 33 0.148 0.006 0.000 0.155 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 36 0.162 0.002 0.000 0.164 37 0.162 0.002 0.000 0.164 38 0.161 0.002 0.000 0.164 39 0.161 0.002 0.000 0.163 40 0.154 0.006 0.000 0.160 41 0.154 0.006 0.000 0.161 42 0.152 0.001 0.000 0.152 43 0.152 0.001 0.000 0.153 44 0.151 0.001 0.000 0.151 45 0.152 0.001 0.000 0.152 46 0.151 0.001 0.000 0.152 47 0.151 0.001 0.000 0.152 48 0.161 0.004 0.000 0.165 49 0.161 0.004 0.000 0.165 50 0.162 0.004 0.000 0.166 51 0.156 0.004 0.000 0.159 52 0.159 0.002 0.000 0.161 53 0.158 0.002 0.000 0.161 54 0.149 0.006 0.000 0.155 55 0.161 0.002 0.000 0.163 56 0.162 0.002 0.000 0.165 57 0.163 0.002 0.000 0.165 58 0.161 0.002 0.000 0.163 59 0.161 0.002 0.000 0.163 60 0.161 0.002 0.000 0.163 61 0.154 0.006 0.000 0.161 62 0.156 0.006 0.000 0.162 63 0.151 0.001 0.000 0.152 64 0.153 0.001 0.000 0.154 65 0.151 0.001 0.000 0.152 66 0.152 0.001 0.000 0.152 67 0.151 0.001 0.000 0.152 68 0.151 0.001 0.000 0.152 69 0.165 0.004 0.000 0.170 70 0.166 0.004 0.000 0.170 71 0.160 0.004 0.000 0.164 72 0.159 0.004 0.000 0.164 -------------------------------------------------- tot 33.13 55.78 3.04 91.95 total amount of memory used by VASP MPI-rank0 563026. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7994. 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): 691.233 User time (sec): 614.873 System time (sec): 76.360 Elapsed time (sec): 692.337 Maximum memory used (kb): 1305168. Average memory used (kb): N/A Minor page faults: 382823 Major page faults: 0 Voluntary context switches: 13212