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 08:35:02 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 0.280- 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 13 1.86 12 1.87 5 0.556 0.583 0.503- 57 1.08 56 1.09 55 1.11 12 1.85 6 0.594 0.776 0.483- 60 1.10 59 1.10 58 1.10 13 1.89 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 1.66 19 1.67 1 1.86 3 1.87 9 0.361 0.539 0.362- 42 1.48 43 1.50 18 1.65 25 1.74 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 0.441- 21 1.64 22 1.65 5 1.85 4 1.87 13 0.642 0.727 0.438- 23 1.67 24 1.67 4 1.86 6 1.89 14 0.635 0.422 0.433- 64 1.48 63 1.51 22 1.64 28 1.75 15 0.569 0.322 0.363- 66 1.49 65 1.50 28 1.73 30 1.73 16 0.565 0.367 0.559- 68 1.50 67 1.50 29 1.72 28 1.79 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 1.66 21 0.599 0.586 0.335- 54 0.98 12 1.64 22 0.627 0.501 0.460- 14 1.64 12 1.65 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 0.402- 10 1.74 9 1.74 11 1.75 26 0.347 0.459 0.574- 48 1.02 49 1.02 11 1.73 27 0.459 0.558 0.342- 50 1.00 51 1.05 10 1.76 28 0.589 0.370 0.450- 15 1.73 14 1.75 16 1.79 29 0.600 0.386 0.644- 70 0.99 69 0.99 16 1.72 30 0.604 0.259 0.324- 71 1.03 72 1.03 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 0.300 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 0.424- 9 1.50 44 0.475 0.429 0.410- 10 1.50 45 0.450 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 1.00 51 0.456 0.582 0.405- 27 1.05 52 0.642 0.641 0.556- 4 1.10 53 0.684 0.625 0.474- 4 1.10 54 0.612 0.625 0.306- 21 0.98 55 0.557 0.580 0.577- 5 1.11 56 0.541 0.537 0.477- 5 1.09 57 0.537 0.626 0.483- 5 1.08 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 1.51 64 0.674 0.402 0.487- 14 1.48 65 0.528 0.289 0.395- 15 1.50 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 1.50 69 0.606 0.434 0.659- 29 0.99 70 0.626 0.357 0.657- 29 0.99 71 0.629 0.270 0.280- 30 1.03 72 0.614 0.220 0.365- 30 1.03 LATTYP: Found a simple orthorhombic cell. ALAT = 15.0000000000 B/A-ratio = 1.3333333333 C/A-ratio = 2.0000000000 Lattice vectors: A1 = ( 0.0000000000, 0.0000000000, -15.0000000000) A2 = ( 0.0000000000, 20.0000000000, 0.0000000000) A3 = ( 30.0000000000, 0.0000000000, 0.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 9000.0000 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667 position of ions in fractional coordinates (direct lattice) 0.216612820 0.526577810 0.328107880 0.268803110 0.396037600 0.280483150 0.138554230 0.455309630 0.229650480 0.648795770 0.640755900 0.484231830 0.555505670 0.582521690 0.503188300 0.593609040 0.776077930 0.483238550 0.270447730 0.489411480 0.286557910 0.169995730 0.535014640 0.247520300 0.361403630 0.539146400 0.362333120 0.446832830 0.472277030 0.351646760 0.376027930 0.421121830 0.487611480 0.608647540 0.577126660 0.441483000 0.642138680 0.726618340 0.438258270 0.635029750 0.422474200 0.433258650 0.569459480 0.321837110 0.362599890 0.564527220 0.367139530 0.558678170 0.282958150 0.520847650 0.187533580 0.309515850 0.511448630 0.357989520 0.194537690 0.561826250 0.153912040 0.134532270 0.595464970 0.275669300 0.598944020 0.585514930 0.334644440 0.627009580 0.500803560 0.460268770 0.637998430 0.714976510 0.328130160 0.689193700 0.770145470 0.453728510 0.394558890 0.474045800 0.402344360 0.347004890 0.459112330 0.573674550 0.459123210 0.558044720 0.342079760 0.588820350 0.370424670 0.449545190 0.600374850 0.386247600 0.644219870 0.603880240 0.258770980 0.324063140 0.205226560 0.498098190 0.386916960 0.224827170 0.577382170 0.352061130 0.257835450 0.542735060 0.157725050 0.263533330 0.372943940 0.346155420 0.300484130 0.376969110 0.253658390 0.242015310 0.379368180 0.235589620 0.111990930 0.461734880 0.179806350 0.122929570 0.437977600 0.291934590 0.160627690 0.415065650 0.206236730 0.175809430 0.584279010 0.110382740 0.106133740 0.582589580 0.301609030 0.377606440 0.558771950 0.272799250 0.361262160 0.597582300 0.424489570 0.475206170 0.429091090 0.410156150 0.450382980 0.445982690 0.259202180 0.344336320 0.370916400 0.448629630 0.415915810 0.387517430 0.526646480 0.315535820 0.476110790 0.562166850 0.362852560 0.490327610 0.617125600 0.489618670 0.564846350 0.317157500 0.456051240 0.581521900 0.404587860 0.641592580 0.641440780 0.556381320 0.683623970 0.624931700 0.473538820 0.612280500 0.624513200 0.306122300 0.557133420 0.580007970 0.577063690 0.540586480 0.536632190 0.476997210 0.536667610 0.625956070 0.483336610 0.592756270 0.826754560 0.453982530 0.595745100 0.781948880 0.556261530 0.561272630 0.752410650 0.468526520 0.644868000 0.752428570 0.289541320 0.689060460 0.803747360 0.500095460 0.645743690 0.417391510 0.335368540 0.673997590 0.401710550 0.487425500 0.527579260 0.289325570 0.395259670 0.561263880 0.364438620 0.282752980 0.527050080 0.416378700 0.565648640 0.547055710 0.297468950 0.568899660 0.605642020 0.433774270 0.659196120 0.626290430 0.357463570 0.657391190 0.628810700 0.269619310 0.279607700 0.613632730 0.220026330 0.364722570 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) 0.21661282 0.52657781 0.32810788 0.26880311 0.39603760 0.28048315 0.13855423 0.45530963 0.22965048 0.64879577 0.64075590 0.48423183 0.55550567 0.58252169 0.50318830 0.59360904 0.77607793 0.48323855 0.27044773 0.48941148 0.28655791 0.16999573 0.53501464 0.24752030 0.36140363 0.53914640 0.36233312 0.44683283 0.47227703 0.35164676 0.37602793 0.42112183 0.48761148 0.60864754 0.57712666 0.44148300 0.64213868 0.72661834 0.43825827 0.63502975 0.42247420 0.43325865 0.56945948 0.32183711 0.36259989 0.56452722 0.36713953 0.55867817 0.28295815 0.52084765 0.18753358 0.30951585 0.51144863 0.35798952 0.19453769 0.56182625 0.15391204 0.13453227 0.59546497 0.27566930 0.59894402 0.58551493 0.33464444 0.62700958 0.50080356 0.46026877 0.63799843 0.71497651 0.32813016 0.68919370 0.77014547 0.45372851 0.39455889 0.47404580 0.40234436 0.34700489 0.45911233 0.57367455 0.45912321 0.55804472 0.34207976 0.58882035 0.37042467 0.44954519 0.60037485 0.38624760 0.64421987 0.60388024 0.25877098 0.32406314 0.20522656 0.49809819 0.38691696 0.22482717 0.57738217 0.35206113 0.25783545 0.54273506 0.15772505 0.26353333 0.37294394 0.34615542 0.30048413 0.37696911 0.25365839 0.24201531 0.37936818 0.23558962 0.11199093 0.46173488 0.17980635 0.12292957 0.43797760 0.29193459 0.16062769 0.41506565 0.20623673 0.17580943 0.58427901 0.11038274 0.10613374 0.58258958 0.30160903 0.37760644 0.55877195 0.27279925 0.36126216 0.59758230 0.42448957 0.47520617 0.42909109 0.41015615 0.45038298 0.44598269 0.25920218 0.34433632 0.37091640 0.44862963 0.41591581 0.38751743 0.52664648 0.31553582 0.47611079 0.56216685 0.36285256 0.49032761 0.61712560 0.48961867 0.56484635 0.31715750 0.45605124 0.58152190 0.40458786 0.64159258 0.64144078 0.55638132 0.68362397 0.62493170 0.47353882 0.61228050 0.62451320 0.30612230 0.55713342 0.58000797 0.57706369 0.54058648 0.53663219 0.47699721 0.53666761 0.62595607 0.48333661 0.59275627 0.82675456 0.45398253 0.59574510 0.78194888 0.55626153 0.56127263 0.75241065 0.46852652 0.64486800 0.75242857 0.28954132 0.68906046 0.80374736 0.50009546 0.64574369 0.41739151 0.33536854 0.67399759 0.40171055 0.48742550 0.52757926 0.28932557 0.39525967 0.56126388 0.36443862 0.28275298 0.52705008 0.41637870 0.56564864 0.54705571 0.29746895 0.56889966 0.60564202 0.43377427 0.65919612 0.62629043 0.35746357 0.65739119 0.62881070 0.26961931 0.27960770 0.61363273 0.22002633 0.36472257 position of ions in cartesian coordinates (Angst): 6.49838460 10.53155620 4.92161820 8.06409330 7.92075200 4.20724725 4.15662690 9.10619260 3.44475720 19.46387310 12.81511800 7.26347745 16.66517010 11.65043380 7.54782450 17.80827120 15.52155860 7.24857825 8.11343190 9.78822960 4.29836865 5.09987190 10.70029280 3.71280450 10.84210890 10.78292800 5.43499680 13.40498490 9.44554060 5.27470140 11.28083790 8.42243660 7.31417220 18.25942620 11.54253320 6.62224500 19.26416040 14.53236680 6.57387405 19.05089250 8.44948400 6.49887975 17.08378440 6.43674220 5.43899835 16.93581660 7.34279060 8.38017255 8.48874450 10.41695300 2.81300370 9.28547550 10.22897260 5.36984280 5.83613070 11.23652500 2.30868060 4.03596810 11.90929940 4.13503950 17.96832060 11.71029860 5.01966660 18.81028740 10.01607120 6.90403155 19.13995290 14.29953020 4.92195240 20.67581100 15.40290940 6.80592765 11.83676670 9.48091600 6.03516540 10.41014670 9.18224660 8.60511825 13.77369630 11.16089440 5.13119640 17.66461050 7.40849340 6.74317785 18.01124550 7.72495200 9.66329805 18.11640720 5.17541960 4.86094710 6.15679680 9.96196380 5.80375440 6.74481510 11.54764340 5.28091695 7.73506350 10.85470120 2.36587575 7.90599990 7.45887880 5.19233130 9.01452390 7.53938220 3.80487585 7.26045930 7.58736360 3.53384430 3.35972790 9.23469760 2.69709525 3.68788710 8.75955200 4.37901885 4.81883070 8.30131300 3.09355095 5.27428290 11.68558020 1.65574110 3.18401220 11.65179160 4.52413545 11.32819320 11.17543900 4.09198875 10.83786480 11.95164600 6.36734355 14.25618510 8.58182180 6.15234225 13.51148940 8.91965380 3.88803270 10.33008960 7.41832800 6.72944445 12.47747430 7.75034860 7.89969720 9.46607460 9.52221580 8.43250275 10.88557680 9.80655220 9.25688400 14.68856010 11.29692700 4.75736250 13.68153720 11.63043800 6.06881790 19.24777740 12.82881560 8.34571980 20.50871910 12.49863400 7.10308230 18.36841500 12.49026400 4.59183450 16.71400260 11.60015940 8.65595535 16.21759440 10.73264380 7.15495815 16.10002830 12.51912140 7.25004915 17.78268810 16.53509120 6.80973795 17.87235300 15.63897760 8.34392295 16.83817890 15.04821300 7.02789780 19.34604000 15.04857140 4.34311980 20.67181380 16.07494720 7.50143190 19.37231070 8.34783020 5.03052810 20.21992770 8.03421100 7.31138250 15.82737780 5.78651140 5.92889505 16.83791640 7.28877240 4.24129470 15.81150240 8.32757400 8.48472960 16.41167130 5.94937900 8.53349490 18.16926060 8.67548540 9.88794180 18.78871290 7.14927140 9.86086785 18.86432100 5.39238620 4.19411550 18.40898190 4.40052660 5.47083855 -------------------------------------------------------------------------------------------------------- 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 563027. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7995. 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 2399 Maximum index for augmentation-charges 1427 (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) : 0.1449221E+04 (-0.4423657E+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 = 14805.33726151 -Hartree energ DENC = -20320.48719809 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.11972099 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03541515 eigenvalues EBANDS = -1105.63453232 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1449.22061942 eV energy without entropy = 1449.18520427 energy(sigma->0) = 1449.20881437 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 417 total energy-change (2. order) :-0.1218735E+04 (-0.1142283E+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 = 14805.33726151 -Hartree energ DENC = -20320.48719809 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.11972099 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.05862514 eigenvalues EBANDS = -2324.39317730 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 230.48518443 eV energy without entropy = 230.42655929 energy(sigma->0) = 230.46564272 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) :-0.5984168E+03 (-0.5950879E+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 = 14805.33726151 -Hartree energ DENC = -20320.48719809 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.11972099 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01897900 eigenvalues EBANDS = -2922.77032327 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -367.93160768 eV energy without entropy = -367.95058668 energy(sigma->0) = -367.93793401 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.6525293E+02 (-0.6502354E+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 = 14805.33726151 -Hartree energ DENC = -20320.48719809 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.11972099 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03226940 eigenvalues EBANDS = -2988.03654409 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.18453810 eV energy without entropy = -433.21680750 energy(sigma->0) = -433.19529457 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.1427402E+01 (-0.1424390E+01) number of electron 184.0000068 magnetization augmentation part 8.2951922 magnetization Broyden mixing: rms(total) = 0.42725E+01 rms(broyden)= 0.42701E+01 rms(prec ) = 0.44328E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14805.33726151 -Hartree energ DENC = -20320.48719809 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.11972099 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03287211 eigenvalues EBANDS = -2989.46454851 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.61193982 eV energy without entropy = -434.64481192 energy(sigma->0) = -434.62289719 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4602704E+02 (-0.1504298E+02) number of electron 184.0000060 magnetization augmentation part 6.3850073 magnetization Broyden mixing: rms(total) = 0.20873E+01 rms(broyden)= 0.20866E+01 rms(prec ) = 0.21252E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1475 1.1475 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14805.33726151 -Hartree energ DENC = -20749.50245552 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.45045388 PAW double counting = 10134.92679296 -9989.45124057 entropy T*S EENTRO = 0.02200570 eigenvalues EBANDS = -2534.60941898 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.58489543 eV energy without entropy = -388.60690113 energy(sigma->0) = -388.59223066 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3471458E+01 (-0.1257003E+01) number of electron 184.0000061 magnetization augmentation part 6.0983022 magnetization Broyden mixing: rms(total) = 0.10416E+01 rms(broyden)= 0.10414E+01 rms(prec ) = 0.10665E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2871 1.2871 1.2871 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14805.33726151 -Hartree energ DENC = -20890.98944913 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.58739833 PAW double counting = 15038.03694977 -14893.27110034 entropy T*S EENTRO = 0.02628323 eigenvalues EBANDS = -2397.08248600 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.11343702 eV energy without entropy = -385.13972026 energy(sigma->0) = -385.12219810 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1447996E+01 (-0.1901247E+00) number of electron 184.0000061 magnetization augmentation part 6.1904165 magnetization Broyden mixing: rms(total) = 0.42239E+00 rms(broyden)= 0.42235E+00 rms(prec ) = 0.44111E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4905 2.3101 1.0806 1.0806 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14805.33726151 -Hartree energ DENC = -20965.32091430 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.60402260 PAW double counting = 17276.86140362 -17132.31467802 entropy T*S EENTRO = 0.01796731 eigenvalues EBANDS = -2325.09220927 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.66544096 eV energy without entropy = -383.68340826 energy(sigma->0) = -383.67143006 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5821289E+00 (-0.5896753E-01) number of electron 184.0000061 magnetization augmentation part 6.1620765 magnetization Broyden mixing: rms(total) = 0.87347E-01 rms(broyden)= 0.87292E-01 rms(prec ) = 0.10835E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4027 2.2926 1.0356 1.0356 1.2468 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14805.33726151 -Hartree energ DENC = -21051.33919607 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.87729106 PAW double counting = 18993.60297502 -18849.36411253 entropy T*S EENTRO = 0.03055968 eigenvalues EBANDS = -2242.46979635 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.08331208 eV energy without entropy = -383.11387176 energy(sigma->0) = -383.09349864 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5066560E-01 (-0.1126910E-01) number of electron 184.0000061 magnetization augmentation part 6.1506217 magnetization Broyden mixing: rms(total) = 0.74385E-01 rms(broyden)= 0.74336E-01 rms(prec ) = 0.90573E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2952 2.2713 1.3054 1.0196 1.0196 0.8602 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14805.33726151 -Hartree energ DENC = -21073.11167082 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.36982686 PAW double counting = 19021.16757378 -18876.87716624 entropy T*S EENTRO = 0.03454873 eigenvalues EBANDS = -2221.19472589 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.03264647 eV energy without entropy = -383.06719520 energy(sigma->0) = -383.04416272 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.1361019E-01 (-0.1200970E-01) number of electron 184.0000061 magnetization augmentation part 6.1507587 magnetization Broyden mixing: rms(total) = 0.72478E-01 rms(broyden)= 0.72343E-01 rms(prec ) = 0.89202E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2623 2.0371 2.0371 1.1088 1.1088 0.7690 0.5128 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14805.33726151 -Hartree energ DENC = -21083.87073316 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.53205471 PAW double counting = 19020.61252023 -18876.27745389 entropy T*S EENTRO = 0.03495279 eigenvalues EBANDS = -2210.62934406 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.01903628 eV energy without entropy = -383.05398907 energy(sigma->0) = -383.03068721 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.3021959E-01 (-0.9088153E-02) number of electron 184.0000061 magnetization augmentation part 6.1528160 magnetization Broyden mixing: rms(total) = 0.35466E-01 rms(broyden)= 0.35272E-01 rms(prec ) = 0.50008E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3345 2.4864 2.4864 1.0913 1.0913 0.9095 0.9095 0.3671 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14805.33726151 -Hartree energ DENC = -21099.96790582 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.78854175 PAW double counting = 19012.85012851 -18868.46347479 entropy T*S EENTRO = 0.04016358 eigenvalues EBANDS = -2194.81523703 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.98881669 eV energy without entropy = -383.02898027 energy(sigma->0) = -383.00220455 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.1372270E-01 (-0.1908962E-02) number of electron 184.0000061 magnetization augmentation part 6.1494613 magnetization Broyden mixing: rms(total) = 0.23690E-01 rms(broyden)= 0.23676E-01 rms(prec ) = 0.33779E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3116 2.5977 2.5977 1.1022 1.1022 0.9397 0.9397 0.8369 0.3766 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14805.33726151 -Hartree energ DENC = -21120.73852937 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14483189 PAW double counting = 19017.32729072 -18872.90363229 entropy T*S EENTRO = 0.03930932 eigenvalues EBANDS = -2174.42333137 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.97509399 eV energy without entropy = -383.01440331 energy(sigma->0) = -382.98819709 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.3012317E-02 (-0.9359361E-03) number of electron 184.0000061 magnetization augmentation part 6.1459881 magnetization Broyden mixing: rms(total) = 0.17878E-01 rms(broyden)= 0.17851E-01 rms(prec ) = 0.26611E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3163 3.1395 2.5149 1.1660 1.1660 0.9640 0.9640 0.9537 0.5978 0.3808 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14805.33726151 -Hartree energ DENC = -21129.29773291 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.24023194 PAW double counting = 19003.16852834 -18858.73712855 entropy T*S EENTRO = 0.03810371 eigenvalues EBANDS = -2165.96907593 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.97810630 eV energy without entropy = -383.01621001 energy(sigma->0) = -382.99080754 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.4377107E-02 (-0.3133426E-03) number of electron 184.0000061 magnetization augmentation part 6.1457045 magnetization Broyden mixing: rms(total) = 0.12295E-01 rms(broyden)= 0.12289E-01 rms(prec ) = 0.18554E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3465 3.4473 2.4987 1.3435 1.3435 0.8981 0.8981 1.0821 0.9495 0.6236 0.3809 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14805.33726151 -Hartree energ DENC = -21139.56547392 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.34995349 PAW double counting = 18988.15149099 -18843.70737488 entropy T*S EENTRO = 0.03852941 eigenvalues EBANDS = -2155.82857561 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.98248341 eV energy without entropy = -383.02101282 energy(sigma->0) = -382.99532655 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1165506E-01 (-0.3380346E-03) number of electron 184.0000061 magnetization augmentation part 6.1447422 magnetization Broyden mixing: rms(total) = 0.70231E-02 rms(broyden)= 0.70156E-02 rms(prec ) = 0.11325E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5421 5.0069 2.5981 2.3592 0.9515 0.9515 1.0650 1.0650 1.0853 0.8363 0.6639 0.3806 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14805.33726151 -Hartree energ DENC = -21148.95380488 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.41891307 PAW double counting = 18973.70445758 -18829.25832572 entropy T*S EENTRO = 0.03857173 eigenvalues EBANDS = -2146.52291735 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.99413847 eV energy without entropy = -383.03271020 energy(sigma->0) = -383.00699571 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.1150278E-01 (-0.3073156E-03) number of electron 184.0000061 magnetization augmentation part 6.1447807 magnetization Broyden mixing: rms(total) = 0.48808E-02 rms(broyden)= 0.48784E-02 rms(prec ) = 0.65753E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5366 5.3561 2.6094 2.4494 1.1474 1.1474 0.9053 0.9053 0.9720 0.9720 0.9199 0.6741 0.3806 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14805.33726151 -Hartree energ DENC = -21157.97356966 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.46176904 PAW double counting = 18959.41110054 -18814.95975108 entropy T*S EENTRO = 0.03837335 eigenvalues EBANDS = -2137.56253053 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.00564124 eV energy without entropy = -383.04401459 energy(sigma->0) = -383.01843236 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.6677269E-02 (-0.1024137E-03) number of electron 184.0000061 magnetization augmentation part 6.1453820 magnetization Broyden mixing: rms(total) = 0.50492E-02 rms(broyden)= 0.50461E-02 rms(prec ) = 0.60790E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4787 5.5294 2.6056 2.4973 1.1871 1.1871 1.0308 1.0308 1.0096 0.8498 0.8498 0.6377 0.3805 0.4277 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14805.33726151 -Hartree energ DENC = -21159.66250763 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.46507925 PAW double counting = 18963.14781031 -18818.69622569 entropy T*S EENTRO = 0.03845780 eigenvalues EBANDS = -2135.88389966 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.01231851 eV energy without entropy = -383.05077631 energy(sigma->0) = -383.02513778 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.4065813E-02 (-0.1413194E-04) number of electron 184.0000061 magnetization augmentation part 6.1449435 magnetization Broyden mixing: rms(total) = 0.36622E-02 rms(broyden)= 0.36609E-02 rms(prec ) = 0.46165E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6516 6.5420 3.2259 2.3845 2.2779 1.2209 1.2209 0.3806 0.9326 0.9326 0.8031 0.8031 0.8446 0.8446 0.7096 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14805.33726151 -Hartree energ DENC = -21160.40218268 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.46445789 PAW double counting = 18967.90980193 -18823.45843727 entropy T*S EENTRO = 0.03850022 eigenvalues EBANDS = -2135.14749152 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.01638432 eV energy without entropy = -383.05488454 energy(sigma->0) = -383.02921773 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.9597718E-02 (-0.8252587E-04) number of electron 184.0000061 magnetization augmentation part 6.1447435 magnetization Broyden mixing: rms(total) = 0.17023E-02 rms(broyden)= 0.16996E-02 rms(prec ) = 0.21309E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6905 7.2505 3.5239 2.4339 2.4339 1.1173 1.1173 1.0945 1.0945 0.3806 0.7837 0.7837 0.9954 0.8194 0.8194 0.7089 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14805.33726151 -Hartree energ DENC = -21161.95026374 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.45076173 PAW double counting = 18977.76619136 -18833.31312374 entropy T*S EENTRO = 0.03841361 eigenvalues EBANDS = -2133.59692837 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.02598204 eV energy without entropy = -383.06439565 energy(sigma->0) = -383.03878658 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.2077228E-02 (-0.1086004E-04) number of electron 184.0000061 magnetization augmentation part 6.1447874 magnetization Broyden mixing: rms(total) = 0.15088E-02 rms(broyden)= 0.15078E-02 rms(prec ) = 0.18110E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6782 7.4234 3.6469 2.3937 2.3937 1.3212 1.3212 1.1166 1.1166 0.3806 0.8884 0.8884 0.8696 0.8696 0.6838 0.7687 0.7687 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14805.33726151 -Hartree energ DENC = -21162.19835053 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.44725897 PAW double counting = 18977.44478459 -18832.99116623 entropy T*S EENTRO = 0.03848115 eigenvalues EBANDS = -2133.34803432 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.02805927 eV energy without entropy = -383.06654042 energy(sigma->0) = -383.04088632 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.1207559E-02 (-0.4692995E-05) number of electron 184.0000061 magnetization augmentation part 6.1447719 magnetization Broyden mixing: rms(total) = 0.78341E-03 rms(broyden)= 0.78156E-03 rms(prec ) = 0.10340E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6908 7.5695 4.0972 2.4611 2.4611 1.2986 1.2986 1.1631 1.1631 1.0473 1.0473 0.3806 0.8708 0.8708 0.8657 0.6770 0.7362 0.7362 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14805.33726151 -Hartree energ DENC = -21162.24052139 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.44400474 PAW double counting = 18976.00060051 -18831.54719122 entropy T*S EENTRO = 0.03841596 eigenvalues EBANDS = -2133.30354254 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.02926683 eV energy without entropy = -383.06768279 energy(sigma->0) = -383.04207215 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 255 total energy-change (2. order) :-0.9041745E-03 (-0.2783107E-05) number of electron 184.0000061 magnetization augmentation part 6.1446834 magnetization Broyden mixing: rms(total) = 0.53308E-03 rms(broyden)= 0.53295E-03 rms(prec ) = 0.71137E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7551 8.0315 4.5352 2.5648 2.5648 1.6652 1.6652 1.1672 1.1672 0.3806 1.0601 1.0601 0.8983 0.8983 0.8875 0.8875 0.6806 0.7392 0.7392 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14805.33726151 -Hartree energ DENC = -21162.33562837 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.44374733 PAW double counting = 18976.70668139 -18832.25367932 entropy T*S EENTRO = 0.03843048 eigenvalues EBANDS = -2133.20868962 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.03017100 eV energy without entropy = -383.06860148 energy(sigma->0) = -383.04298116 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 273 total energy-change (2. order) :-0.7418641E-03 (-0.3262464E-05) number of electron 184.0000061 magnetization augmentation part 6.1446917 magnetization Broyden mixing: rms(total) = 0.36246E-03 rms(broyden)= 0.36212E-03 rms(prec ) = 0.45983E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7722 8.0605 5.1307 2.6291 2.5758 2.2169 1.3168 1.3168 1.1607 1.1607 1.0624 1.0624 0.3806 0.8806 0.8806 0.8447 0.8447 0.6822 0.7329 0.7329 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14805.33726151 -Hartree energ DENC = -21162.40649876 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.44271791 PAW double counting = 18975.76829001 -18831.31533096 entropy T*S EENTRO = 0.03842919 eigenvalues EBANDS = -2133.13748737 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.03091287 eV energy without entropy = -383.06934206 energy(sigma->0) = -383.04372260 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.2269763E-03 (-0.5368216E-06) number of electron 184.0000061 magnetization augmentation part 6.1446993 magnetization Broyden mixing: rms(total) = 0.29677E-03 rms(broyden)= 0.29624E-03 rms(prec ) = 0.36446E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7810 8.2919 5.2532 2.8326 2.6395 2.1167 1.3564 1.3564 1.3436 1.3436 1.0793 1.0793 0.3806 0.8877 0.8877 0.7496 0.7496 0.8665 0.8665 0.8631 0.6762 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14805.33726151 -Hartree energ DENC = -21162.42813900 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.44279408 PAW double counting = 18975.54712018 -18831.09425697 entropy T*S EENTRO = 0.03844684 eigenvalues EBANDS = -2133.11607208 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.03113985 eV energy without entropy = -383.06958669 energy(sigma->0) = -383.04395546 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 192 total energy-change (2. order) :-0.1359994E-03 (-0.5589686E-06) number of electron 184.0000061 magnetization augmentation part 6.1447243 magnetization Broyden mixing: rms(total) = 0.27158E-03 rms(broyden)= 0.27137E-03 rms(prec ) = 0.30659E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7887 8.5158 5.6622 3.1252 2.5282 2.0359 1.4684 1.4593 1.4593 1.1082 1.1082 0.3806 1.0388 1.0388 0.8875 0.8875 0.9422 0.8739 0.8739 0.7463 0.7463 0.6761 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14805.33726151 -Hartree energ DENC = -21162.44528426 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.44242942 PAW double counting = 18975.20204980 -18830.74907214 entropy T*S EENTRO = 0.03843388 eigenvalues EBANDS = -2133.09879965 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.03127584 eV energy without entropy = -383.06970972 energy(sigma->0) = -383.04408714 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.5829946E-04 (-0.1863070E-06) number of electron 184.0000061 magnetization augmentation part 6.1447181 magnetization Broyden mixing: rms(total) = 0.16647E-03 rms(broyden)= 0.16638E-03 rms(prec ) = 0.19623E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7976 8.5980 5.7689 3.2482 2.4632 2.2978 1.6972 1.6972 1.1981 1.1981 0.3806 1.1295 1.1105 1.1105 1.0093 1.0093 0.8822 0.8822 0.7430 0.7430 0.8515 0.8515 0.6775 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14805.33726151 -Hartree energ DENC = -21162.45484237 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.44243191 PAW double counting = 18975.31506250 -18830.86210939 entropy T*S EENTRO = 0.03843234 eigenvalues EBANDS = -2133.08927624 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.03133414 eV energy without entropy = -383.06976649 energy(sigma->0) = -383.04414492 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.4639975E-04 (-0.2370985E-06) number of electron 184.0000061 magnetization augmentation part 6.1447003 magnetization Broyden mixing: rms(total) = 0.11593E-03 rms(broyden)= 0.11579E-03 rms(prec ) = 0.13513E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8397 8.7063 6.1678 3.7469 2.4558 2.4558 1.9482 1.9482 1.1574 1.1574 1.2340 1.2340 0.3806 1.1661 1.0277 1.0277 0.8835 0.8835 0.7442 0.7442 0.6775 0.8721 0.8721 0.8215 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14805.33726151 -Hartree energ DENC = -21162.46826445 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.44266845 PAW double counting = 18975.50346648 -18831.05054965 entropy T*S EENTRO = 0.03843522 eigenvalues EBANDS = -2133.07610369 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.03138054 eV energy without entropy = -383.06981577 energy(sigma->0) = -383.04419228 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 192 total energy-change (2. order) :-0.3405234E-04 (-0.1327771E-06) number of electron 184.0000061 magnetization augmentation part 6.1446976 magnetization Broyden mixing: rms(total) = 0.10224E-03 rms(broyden)= 0.10219E-03 rms(prec ) = 0.11129E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8490 8.7433 6.5021 4.0831 2.6405 2.6405 2.0180 1.1301 1.1301 1.4408 1.4408 1.4805 0.3806 1.0292 1.0292 1.0655 1.0655 0.8792 0.8792 0.7434 0.7434 0.6771 0.9408 0.8461 0.8461 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14805.33726151 -Hartree energ DENC = -21162.47555156 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.44267128 PAW double counting = 18975.55504131 -18831.10211253 entropy T*S EENTRO = 0.03843625 eigenvalues EBANDS = -2133.06886644 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.03141460 eV energy without entropy = -383.06985085 energy(sigma->0) = -383.04422668 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.9854966E-05 (-0.5242821E-07) number of electron 184.0000061 magnetization augmentation part 6.1446976 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14805.33726151 -Hartree energ DENC = -21162.47896864 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.44268364 PAW double counting = 18975.54325078 -18831.09032027 entropy T*S EENTRO = 0.03843491 eigenvalues EBANDS = -2133.06547199 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.03142445 eV energy without entropy = -383.06985936 energy(sigma->0) = -383.04423609 -------------------------------------------------------------------------------------------------------- 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 -57.4745 2 -57.3362 3 -57.9071 4 -57.6861 5 -57.5190 6 -58.0870 7 -92.9490 8 -93.4247 9 -92.9240 10 -92.7476 11 -92.7559 12 -93.1581 13 -93.6415 14 -93.2138 15 -92.7715 16 -93.0262 17 -79.2708 18 -79.5668 19 -80.3694 20 -80.1796 21 -79.7232 22 -79.8953 23 -80.5374 24 -80.2499 25 -71.9097 26 -72.2023 27 -72.0733 28 -72.0250 29 -72.5493 30 -72.2689 31 -41.6082 32 -41.5080 33 -43.3337 34 -41.1365 35 -41.0945 36 -41.1985 37 -41.7161 38 -41.7524 39 -41.6796 40 -44.6804 41 -44.6044 42 -39.5891 43 -39.7299 44 -39.6836 45 -39.8148 46 -39.5800 47 -39.7887 48 -42.8703 49 -42.8769 50 -42.9726 51 -42.5096 52 -41.8530 53 -41.7263 54 -43.8106 55 -41.3803 56 -41.4752 57 -41.6203 58 -41.8256 59 -41.8581 60 -41.8002 61 -44.8753 62 -44.7219 63 -39.8656 64 -39.9709 65 -39.7729 66 -39.7774 67 -39.8729 68 -39.9539 69 -43.5620 70 -43.5903 71 -42.8994 72 -42.8909 E-fermi : -5.1670 XC(G=0): -1.0279 alpha+bet : -0.5867 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.0817 2.00000 2 -24.9424 2.00000 3 -24.5109 2.00000 4 -24.3830 2.00000 5 -24.3474 2.00000 6 -23.9484 2.00000 7 -23.8081 2.00000 8 -23.4208 2.00000 9 -20.9013 2.00000 10 -20.4978 2.00000 11 -20.3636 2.00000 12 -20.2591 2.00000 13 -19.6072 2.00000 14 -19.4459 2.00000 15 -17.3452 2.00000 16 -17.1616 2.00000 17 -16.8972 2.00000 18 -16.6225 2.00000 19 -16.4518 2.00000 20 -16.1908 2.00000 21 -13.7802 2.00000 22 -13.5127 2.00000 23 -13.4411 2.00000 24 -13.1221 2.00000 25 -12.8857 2.00000 26 -12.7537 2.00000 27 -12.5799 2.00000 28 -12.4344 2.00000 29 -12.3731 2.00000 30 -11.9979 2.00000 31 -11.9597 2.00000 32 -11.8629 2.00000 33 -11.4662 2.00000 34 -11.2962 2.00000 35 -11.2497 2.00000 36 -11.2011 2.00000 37 -10.6221 2.00000 38 -10.4276 2.00000 39 -10.3376 2.00000 40 -10.1099 2.00000 41 -10.0824 2.00000 42 -9.8756 2.00000 43 -9.8617 2.00000 44 -9.7640 2.00000 45 -9.7218 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98 -0.1272 -0.00000 99 -0.0517 -0.00000 100 -0.0003 -0.00000 101 0.1693 0.00000 102 0.2158 0.00000 103 0.2244 0.00000 104 0.3400 0.00000 105 0.3816 0.00000 106 0.3907 0.00000 107 0.4962 0.00000 108 0.5224 0.00000 109 0.5303 0.00000 110 0.5954 0.00000 111 0.6264 0.00000 112 0.6649 0.00000 113 0.6938 0.00000 114 0.7151 0.00000 115 0.7658 0.00000 116 0.7798 0.00000 117 0.8085 0.00000 118 0.8272 0.00000 119 0.8481 0.00000 120 0.8809 0.00000 121 0.8981 0.00000 122 0.9164 0.00000 123 0.9725 0.00000 124 1.0298 0.00000 125 1.0596 0.00000 126 1.0779 0.00000 127 1.1036 0.00000 128 1.1150 0.00000 129 1.1523 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 10.173 13.528 0.001 0.003 -0.001 -0.004 -0.010 0.003 13.528 17.987 0.002 0.004 -0.001 -0.005 -0.014 0.004 0.001 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-------------------------------------------------------------------------------------- Alpha Z 12.76275 12.76275 12.76275 Ewald 4795.86375 4327.21111 5682.24989 624.69475 -481.68742 1234.94671 Hartree 6780.36784 6446.87302 7935.23749 560.45286 -413.15839 1207.82556 E(xc) -723.94468 -724.34396 -724.25204 0.13984 -0.30244 -0.21481 Local -13561.82137-12763.17075-15590.25917 -1185.06675 875.05722 -2448.48823 n-local -66.69821 -62.32080 -62.65375 -1.14816 0.74275 -1.19876 augment 10.88146 10.20081 9.89657 -0.17833 1.39592 0.02029 Kinetic 2746.78329 2743.13031 2724.33265 1.81674 17.61186 9.41361 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -5.8051725 -9.6575090 -12.6856138 0.7109387 -0.3404921 2.3043810 in kB -1.0334351 -1.7192269 -2.2582892 0.1265611 -0.0606143 0.4102252 external PRESSURE = -1.6703171 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : 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-0.059128 -0.035379 -0.068223 5.09987 10.70029 3.71280 0.046428 -0.035204 0.047087 10.84211 10.78293 5.43500 -0.371165 -0.087682 -0.103741 13.40498 9.44554 5.27470 -0.047305 0.473425 0.385163 11.28084 8.42244 7.31417 -0.251679 -0.134995 0.001081 18.25943 11.54253 6.62224 0.276081 -0.014130 0.507464 19.26416 14.53237 6.57387 0.251835 0.197541 0.135208 19.05089 8.44948 6.49888 -0.130428 -0.250060 -0.462374 17.08378 6.43674 5.43900 -0.266470 -0.387224 -0.435251 16.93582 7.34279 8.38017 -0.181358 -0.100836 -0.709051 8.48874 10.41695 2.81300 -0.003468 -0.018546 0.060484 9.28548 10.22897 5.36984 0.046461 0.080282 0.090409 5.83613 11.23653 2.30868 -0.060505 0.043171 -0.096472 4.03597 11.90930 4.13504 -0.189091 0.032364 0.053379 17.96832 11.71030 5.01967 -0.137437 -0.110057 -0.456640 18.81029 10.01607 6.90403 0.044658 0.079217 0.102841 19.13995 14.29953 4.92195 -0.006801 -0.069100 0.000731 20.67581 15.40291 6.80593 -0.176281 -0.058047 -0.134396 11.83677 9.48092 6.03517 0.133684 -0.014905 -0.163785 10.41015 9.18225 8.60512 0.108586 0.062299 -0.059757 13.77370 11.16089 5.13120 -0.833111 -0.517424 1.586005 17.66461 7.40849 6.74318 0.281610 0.627296 1.145085 18.01125 7.72495 9.66330 -1.263052 -0.433953 -0.656847 18.11641 5.17542 4.86095 0.424729 -0.307443 0.041024 6.15680 9.96196 5.80375 -0.003075 0.013418 -0.016212 6.74482 11.54764 5.28092 -0.017747 -0.025270 -0.014893 7.73506 10.85470 2.36588 -0.015888 -0.008346 -0.007172 7.90600 7.45888 5.19233 -0.005564 -0.001050 0.023103 9.01452 7.53938 3.80488 0.005835 -0.001983 -0.003937 7.26046 7.58736 3.53384 -0.010060 -0.034269 -0.012147 3.35973 9.23470 2.69710 -0.017709 -0.007945 -0.024582 3.68789 8.75955 4.37902 -0.004816 -0.002897 0.013661 4.81883 8.30131 3.09355 0.018889 0.002994 -0.009920 5.27428 11.68558 1.65574 0.036826 -0.020904 0.029736 3.18401 11.65179 4.52414 0.104285 0.026702 -0.048514 11.32819 11.17544 4.09199 -0.154614 0.011684 -0.078958 10.83786 11.95165 6.36734 0.028965 -0.030282 -0.005304 14.25619 8.58182 6.15234 0.120579 0.007522 -0.021133 13.51149 8.91965 3.88803 -0.146325 -0.106783 -0.117138 10.33009 7.41833 6.72944 0.097792 0.073212 0.113370 12.47747 7.75035 7.89970 -0.006547 0.041061 -0.036130 9.46607 9.52222 8.43250 -0.015304 -0.035002 -0.031711 10.88558 9.80655 9.25688 0.013817 -0.079675 -0.066016 14.68856 11.29693 4.75736 1.074313 0.618876 -0.422225 13.68154 11.63044 6.06882 0.398750 -0.363106 -1.054133 19.24778 12.82882 8.34572 0.275544 0.087338 0.050231 20.50872 12.49863 7.10308 -0.042139 0.063920 0.064060 18.36841 12.49026 4.59183 0.033030 0.155527 0.006597 16.71400 11.60016 8.65596 0.079502 -0.065227 -0.434417 16.21759 10.73264 7.15496 -0.746490 -0.096810 0.193752 16.10003 12.51912 7.25005 -0.524357 0.435196 -0.165782 17.78269 16.53509 6.80974 0.036921 -0.109494 0.013369 17.87235 15.63898 8.34392 0.015904 -0.024445 -0.054180 16.83818 15.04821 7.02790 0.074481 -0.030598 -0.012407 19.34604 15.04857 4.34312 0.011950 0.066809 -0.033557 20.67181 16.07495 7.50143 0.010963 0.099637 0.066370 19.37231 8.34783 5.03053 0.017393 -0.014026 0.176836 20.21993 8.03421 7.31138 0.076554 -0.134363 0.076899 15.82738 5.78651 5.92890 0.070496 0.062215 -0.011542 16.83792 7.28877 4.24129 -0.014547 0.015027 -0.000354 15.81150 8.32757 8.48473 0.124942 -0.052870 0.006950 16.41167 5.94938 8.53349 0.083702 0.080338 0.062773 18.16926 8.67549 9.88794 0.272672 1.185335 0.373994 18.78871 7.14927 9.86087 1.126240 -0.730791 0.340143 18.86432 5.39239 4.19412 -0.251912 -0.026260 0.191635 18.40898 4.40053 5.47084 -0.172159 0.338368 -0.235136 ----------------------------------------------------------------------------------- total drift: -0.006835 -0.017479 0.012398 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.0314244510 eV energy without entropy= -383.0698593596 energy(sigma->0) = -383.04423609 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.498 0.013 2.183 5 0.673 1.523 0.018 2.213 6 0.671 1.497 0.017 2.185 7 0.667 0.961 0.335 1.963 8 0.673 0.963 0.321 1.956 9 0.680 0.964 0.268 1.911 10 0.683 0.980 0.229 1.892 11 0.678 0.976 0.233 1.887 12 0.669 0.981 0.351 2.002 13 0.671 0.953 0.314 1.938 14 0.673 0.963 0.275 1.910 15 0.679 0.988 0.244 1.910 16 0.679 0.970 0.227 1.875 17 1.244 2.949 0.010 4.203 18 1.237 2.972 0.005 4.213 19 1.242 2.953 0.010 4.204 20 1.245 2.944 0.010 4.199 21 1.242 2.961 0.010 4.213 22 1.234 2.983 0.004 4.221 23 1.242 2.954 0.010 4.206 24 1.245 2.942 0.010 4.198 25 0.973 2.200 0.006 3.179 26 0.964 2.228 0.014 3.206 27 0.980 2.198 0.016 3.193 28 0.975 2.188 0.006 3.168 29 0.964 2.271 0.015 3.250 30 0.964 2.222 0.013 3.199 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.160 33 0.149 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 0.160 42 0.152 0.001 0.000 0.152 43 0.152 0.001 0.000 0.153 44 0.152 0.001 0.000 0.152 45 0.152 0.001 0.000 0.153 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 0.167 0.004 0.000 0.172 51 0.154 0.003 0.000 0.157 52 0.159 0.002 0.000 0.162 53 0.158 0.002 0.000 0.160 54 0.149 0.006 0.000 0.156 55 0.159 0.002 0.000 0.161 56 0.162 0.002 0.000 0.165 57 0.166 0.002 0.000 0.169 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 0.151 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 0.151 68 0.151 0.001 0.000 0.152 69 0.168 0.005 0.000 0.173 70 0.169 0.005 0.000 0.174 71 0.159 0.004 0.000 0.163 72 0.159 0.004 0.000 0.163 -------------------------------------------------- tot 33.14 55.79 3.04 91.97 total amount of memory used by VASP MPI-rank0 563027. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7995. 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): 667.868 User time (sec): 597.899 System time (sec): 69.969 Elapsed time (sec): 669.614 Maximum memory used (kb): 1290936. Average memory used (kb): N/A Minor page faults: 361092 Major page faults: 0 Voluntary context switches: 12756