vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.29 10:35:20 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 0.222 0.526 0.337- 31 1.10 32 1.11 8 1.84 7 1.87 2 0.275 0.395 0.291- 34 1.10 35 1.10 36 1.10 7 1.87 3 0.145 0.454 0.240- 37 1.10 39 1.10 38 1.10 8 1.87 4 0.656 0.643 0.475- 52 1.10 53 1.15 12 1.90 13 1.91 5 0.567 0.579 0.528- 57 1.10 56 1.11 55 1.18 12 1.86 6 0.589 0.775 0.473- 59 1.10 60 1.11 58 1.11 13 1.93 7 0.275 0.488 0.296- 18 1.65 17 1.66 1 1.87 2 1.87 8 0.176 0.534 0.258- 20 1.67 19 1.68 1 1.84 3 1.87 9 0.362 0.535 0.370- 42 1.48 43 1.52 18 1.61 25 1.73 10 0.442 0.468 0.337- 44 1.51 45 1.59 25 1.72 27 1.74 11 0.380 0.418 0.495- 46 1.49 47 1.50 26 1.73 25 1.75 12 0.612 0.579 0.443- 22 1.64 21 1.65 5 1.86 4 1.90 13 0.641 0.729 0.428- 23 1.68 24 1.70 4 1.91 6 1.93 14 0.631 0.423 0.423- 63 1.49 64 1.50 22 1.65 28 1.76 15 0.563 0.323 0.351- 66 1.48 65 1.50 30 1.74 28 1.80 16 0.559 0.367 0.548- 68 1.49 67 1.51 29 1.71 28 1.76 17 0.288 0.517 0.196- 33 0.98 7 1.66 18 0.311 0.515 0.372- 9 1.61 7 1.65 19 0.200 0.562 0.164- 40 0.96 8 1.68 20 0.140 0.594 0.288- 41 0.97 8 1.67 21 0.588 0.591 0.346- 54 0.98 12 1.65 22 0.632 0.503 0.452- 12 1.64 14 1.65 23 0.632 0.718 0.318- 61 0.98 13 1.68 24 0.685 0.782 0.437- 62 0.99 13 1.70 25 0.394 0.466 0.401- 10 1.72 9 1.73 11 1.75 26 0.353 0.457 0.582- 49 1.02 48 1.02 11 1.73 27 0.442 0.552 0.307- 50 1.00 51 1.20 10 1.74 28 0.584 0.374 0.441- 14 1.76 16 1.76 15 1.80 29 0.595 0.386 0.634- 70 1.02 69 1.03 16 1.71 30 0.597 0.260 0.313- 71 1.02 72 1.02 15 1.74 31 0.212 0.497 0.397- 1 1.10 32 0.232 0.576 0.362- 1 1.11 33 0.264 0.542 0.167- 17 0.98 34 0.270 0.371 0.357- 2 1.10 35 0.307 0.376 0.265- 2 1.10 36 0.248 0.378 0.246- 2 1.10 37 0.118 0.461 0.190- 3 1.10 38 0.129 0.438 0.302- 3 1.10 39 0.167 0.414 0.217- 3 1.10 40 0.181 0.584 0.121- 19 0.96 41 0.112 0.580 0.313- 20 0.97 42 0.377 0.556 0.280- 9 1.48 43 0.369 0.594 0.433- 9 1.52 44 0.481 0.452 0.397- 10 1.51 45 0.446 0.417 0.257- 10 1.59 46 0.349 0.364 0.467- 11 1.49 47 0.421 0.387 0.536- 11 1.50 48 0.322 0.475 0.574- 26 1.02 49 0.368 0.488 0.627- 26 1.02 50 0.473 0.570 0.315- 27 1.00 51 0.416 0.593 0.335- 27 1.20 52 0.648 0.648 0.546- 4 1.10 53 0.694 0.642 0.473- 4 1.15 54 0.600 0.623 0.304- 21 0.98 55 0.578 0.602 0.597- 5 1.18 56 0.556 0.527 0.536- 5 1.11 57 0.538 0.606 0.499- 5 1.10 58 0.587 0.826 0.444- 6 1.11 59 0.590 0.783 0.546- 6 1.10 60 0.556 0.752 0.458- 6 1.11 61 0.638 0.754 0.276- 23 0.98 62 0.684 0.810 0.491- 24 0.99 63 0.640 0.416 0.325- 14 1.49 64 0.669 0.398 0.478- 14 1.50 65 0.521 0.290 0.385- 15 1.50 66 0.555 0.366 0.272- 15 1.48 67 0.522 0.417 0.561- 16 1.51 68 0.541 0.298 0.559- 16 1.49 69 0.600 0.435 0.651- 29 1.03 70 0.623 0.358 0.649- 29 1.02 71 0.622 0.270 0.268- 30 1.02 72 0.606 0.220 0.352- 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) 0.222027930 0.525798180 0.337474840 0.274985220 0.394717280 0.291272950 0.144950830 0.454453620 0.239886040 0.655983360 0.643126400 0.474824450 0.566996780 0.579223320 0.528148520 0.588960830 0.775445590 0.472829380 0.275074470 0.488145180 0.295861790 0.175784120 0.534413160 0.257796660 0.362384710 0.534879310 0.370232540 0.441837450 0.468006820 0.337257270 0.380338040 0.417811740 0.494615100 0.612222400 0.579045810 0.443168720 0.640642690 0.729139900 0.428034690 0.631282490 0.423126460 0.422833670 0.562802750 0.323157630 0.351388070 0.559496940 0.366909550 0.547758680 0.288491960 0.517325650 0.195998170 0.310506820 0.514799420 0.371845770 0.200324350 0.562430500 0.164494730 0.140106420 0.594300920 0.287742410 0.587681590 0.590689870 0.345974400 0.631892960 0.502858400 0.451980980 0.632181800 0.718191970 0.318196600 0.684563670 0.782219630 0.436865540 0.394047710 0.466058270 0.400990940 0.353382760 0.456899260 0.582342120 0.442004930 0.552050160 0.306598990 0.583543370 0.373991650 0.441088000 0.595018500 0.385794750 0.633649600 0.597208710 0.259656520 0.312941440 0.211509040 0.497318530 0.396781170 0.231649160 0.575990660 0.361622710 0.264195420 0.541502850 0.166502890 0.269634490 0.371460770 0.356915870 0.306759700 0.375730150 0.264557680 0.248364580 0.377592750 0.245986040 0.118497270 0.460733260 0.190041460 0.129413810 0.437635300 0.302400610 0.167030090 0.414129080 0.216994250 0.181471710 0.583786080 0.120836640 0.112137890 0.580032640 0.313275700 0.376853200 0.556001360 0.279942140 0.368877300 0.593608570 0.433220620 0.480670850 0.452050410 0.397357440 0.446016020 0.416600540 0.256749860 0.348585220 0.364169170 0.466686820 0.420946920 0.386876270 0.535910480 0.321862200 0.474929560 0.573915500 0.368461730 0.488158480 0.626573230 0.472858460 0.569846100 0.315096150 0.416109940 0.592563730 0.334862820 0.648162500 0.647549540 0.546401410 0.694264990 0.641671120 0.473250750 0.600030600 0.622777170 0.303717390 0.578129630 0.602303730 0.597113890 0.555545660 0.526509370 0.535705550 0.538452270 0.606428330 0.499180630 0.587124390 0.826378260 0.443582010 0.589859100 0.782927780 0.545740330 0.556248730 0.752493140 0.457716320 0.637801650 0.754094540 0.275545710 0.684012330 0.810289560 0.490895710 0.639653970 0.416291040 0.325408100 0.669404360 0.397596560 0.477515330 0.521346010 0.289976780 0.385104770 0.554859910 0.365647810 0.272462060 0.522251310 0.416862830 0.560646710 0.541390940 0.297966580 0.558694520 0.599871760 0.434971550 0.651142410 0.622701800 0.358315800 0.649102520 0.621707710 0.270490630 0.268446630 0.606226680 0.220377500 0.352111980 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) 0.22202793 0.52579818 0.33747484 0.27498522 0.39471728 0.29127295 0.14495083 0.45445362 0.23988604 0.65598336 0.64312640 0.47482445 0.56699678 0.57922332 0.52814852 0.58896083 0.77544559 0.47282938 0.27507447 0.48814518 0.29586179 0.17578412 0.53441316 0.25779666 0.36238471 0.53487931 0.37023254 0.44183745 0.46800682 0.33725727 0.38033804 0.41781174 0.49461510 0.61222240 0.57904581 0.44316872 0.64064269 0.72913990 0.42803469 0.63128249 0.42312646 0.42283367 0.56280275 0.32315763 0.35138807 0.55949694 0.36690955 0.54775868 0.28849196 0.51732565 0.19599817 0.31050682 0.51479942 0.37184577 0.20032435 0.56243050 0.16449473 0.14010642 0.59430092 0.28774241 0.58768159 0.59068987 0.34597440 0.63189296 0.50285840 0.45198098 0.63218180 0.71819197 0.31819660 0.68456367 0.78221963 0.43686554 0.39404771 0.46605827 0.40099094 0.35338276 0.45689926 0.58234212 0.44200493 0.55205016 0.30659899 0.58354337 0.37399165 0.44108800 0.59501850 0.38579475 0.63364960 0.59720871 0.25965652 0.31294144 0.21150904 0.49731853 0.39678117 0.23164916 0.57599066 0.36162271 0.26419542 0.54150285 0.16650289 0.26963449 0.37146077 0.35691587 0.30675970 0.37573015 0.26455768 0.24836458 0.37759275 0.24598604 0.11849727 0.46073326 0.19004146 0.12941381 0.43763530 0.30240061 0.16703009 0.41412908 0.21699425 0.18147171 0.58378608 0.12083664 0.11213789 0.58003264 0.31327570 0.37685320 0.55600136 0.27994214 0.36887730 0.59360857 0.43322062 0.48067085 0.45205041 0.39735744 0.44601602 0.41660054 0.25674986 0.34858522 0.36416917 0.46668682 0.42094692 0.38687627 0.53591048 0.32186220 0.47492956 0.57391550 0.36846173 0.48815848 0.62657323 0.47285846 0.56984610 0.31509615 0.41610994 0.59256373 0.33486282 0.64816250 0.64754954 0.54640141 0.69426499 0.64167112 0.47325075 0.60003060 0.62277717 0.30371739 0.57812963 0.60230373 0.59711389 0.55554566 0.52650937 0.53570555 0.53845227 0.60642833 0.49918063 0.58712439 0.82637826 0.44358201 0.58985910 0.78292778 0.54574033 0.55624873 0.75249314 0.45771632 0.63780165 0.75409454 0.27554571 0.68401233 0.81028956 0.49089571 0.63965397 0.41629104 0.32540810 0.66940436 0.39759656 0.47751533 0.52134601 0.28997678 0.38510477 0.55485991 0.36564781 0.27246206 0.52225131 0.41686283 0.56064671 0.54139094 0.29796658 0.55869452 0.59987176 0.43497155 0.65114241 0.62270180 0.35831580 0.64910252 0.62170771 0.27049063 0.26844663 0.60622668 0.22037750 0.35211198 position of ions in cartesian coordinates (Angst): 6.66083790 10.51596360 5.06212260 8.24955660 7.89434560 4.36909425 4.34852490 9.08907240 3.59829060 19.67950080 12.86252800 7.12236675 17.00990340 11.58446640 7.92222780 17.66882490 15.50891180 7.09244070 8.25223410 9.76290360 4.43792685 5.27352360 10.68826320 3.86694990 10.87154130 10.69758620 5.55348810 13.25512350 9.36013640 5.05885905 11.41014120 8.35623480 7.41922650 18.36667200 11.58091620 6.64753080 19.21928070 14.58279800 6.42052035 18.93847470 8.46252920 6.34250505 16.88408250 6.46315260 5.27082105 16.78490820 7.33819100 8.21638020 8.65475880 10.34651300 2.93997255 9.31520460 10.29598840 5.57768655 6.00973050 11.24861000 2.46742095 4.20319260 11.88601840 4.31613615 17.63044770 11.81379740 5.18961600 18.95678880 10.05716800 6.77971470 18.96545400 14.36383940 4.77294900 20.53691010 15.64439260 6.55298310 11.82143130 9.32116540 6.01486410 10.60148280 9.13798520 8.73513180 13.26014790 11.04100320 4.59898485 17.50630110 7.47983300 6.61632000 17.85055500 7.71589500 9.50474400 17.91626130 5.19313040 4.69412160 6.34527120 9.94637060 5.95171755 6.94947480 11.51981320 5.42434065 7.92586260 10.83005700 2.49754335 8.08903470 7.42921540 5.35373805 9.20279100 7.51460300 3.96836520 7.45093740 7.55185500 3.68979060 3.55491810 9.21466520 2.85062190 3.88241430 8.75270600 4.53600915 5.01090270 8.28258160 3.25491375 5.44415130 11.67572160 1.81254960 3.36413670 11.60065280 4.69913550 11.30559600 11.12002720 4.19913210 11.06631900 11.87217140 6.49830930 14.42012550 9.04100820 5.96036160 13.38048060 8.33201080 3.85124790 10.45755660 7.28338340 7.00030230 12.62840760 7.73752540 8.03865720 9.65586600 9.49859120 8.60873250 11.05385190 9.76316960 9.39859845 14.18575380 11.39692200 4.72644225 12.48329820 11.85127460 5.02294230 19.44487500 12.95099080 8.19602115 20.82794970 12.83342240 7.09876125 18.00091800 12.45554340 4.55576085 17.34388890 12.04607460 8.95670835 16.66636980 10.53018740 8.03558325 16.15356810 12.12856660 7.48770945 17.61373170 16.52756520 6.65373015 17.69577300 15.65855560 8.18610495 16.68746190 15.04986280 6.86574480 19.13404950 15.08189080 4.13318565 20.52036990 16.20579120 7.36343565 19.18961910 8.32582080 4.88112150 20.08213080 7.95193120 7.16272995 15.64038030 5.79953560 5.77657155 16.64579730 7.31295620 4.08693090 15.66753930 8.33725660 8.40970065 16.24172820 5.95933160 8.38041780 17.99615280 8.69943100 9.76713615 18.68105400 7.16631600 9.73653780 18.65123130 5.40981260 4.02669945 18.18680040 4.40755000 5.28167970 -------------------------------------------------------------------------------------------------------- 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 563037. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 8005. 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 2409 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) : 0.1441297E+04 (-0.4417619E+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 = 14928.50187974 -Hartree energ DENC = -20456.33495908 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.69389276 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.01295418 eigenvalues EBANDS = -1100.40040046 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1441.29741097 eV energy without entropy = 1441.31036515 energy(sigma->0) = 1441.30172903 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 417 total energy-change (2. order) :-0.1211630E+04 (-0.1135504E+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 = 14928.50187974 -Hartree energ DENC = -20456.33495908 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.69389276 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02173246 eigenvalues EBANDS = -2312.06504843 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 229.66744963 eV energy without entropy = 229.64571718 energy(sigma->0) = 229.66020548 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.5883040E+03 (-0.5847134E+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 = 14928.50187974 -Hartree energ DENC = -20456.33495908 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.69389276 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01477390 eigenvalues EBANDS = -2900.36207459 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -358.63653508 eV energy without entropy = -358.65130898 energy(sigma->0) = -358.64145971 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7083257E+02 (-0.7053751E+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 = 14928.50187974 -Hartree energ DENC = -20456.33495908 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.69389276 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01161569 eigenvalues EBANDS = -2971.19148758 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -429.46910628 eV energy without entropy = -429.48072197 energy(sigma->0) = -429.47297817 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.1633535E+01 (-0.1630570E+01) number of electron 183.9999953 magnetization augmentation part 8.2393867 magnetization Broyden mixing: rms(total) = 0.42275E+01 rms(broyden)= 0.42250E+01 rms(prec ) = 0.43866E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14928.50187974 -Hartree energ DENC = -20456.33495908 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.69389276 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01161559 eigenvalues EBANDS = -2972.82502199 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -431.10264080 eV energy without entropy = -431.11425638 energy(sigma->0) = -431.10651266 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4509404E+02 (-0.1474817E+02) number of electron 183.9999959 magnetization augmentation part 6.3379499 magnetization Broyden mixing: rms(total) = 0.20672E+01 rms(broyden)= 0.20664E+01 rms(prec ) = 0.21044E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1423 1.1423 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14928.50187974 -Hartree energ DENC = -20881.53823430 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 448.69912494 PAW double counting = 10065.10643856 -9919.52564193 entropy T*S EENTRO = 0.03485373 eigenvalues EBANDS = -2522.52872319 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -386.00859685 eV energy without entropy = -386.04345058 energy(sigma->0) = -386.02021476 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.3288231E+01 (-0.1258060E+01) number of electron 183.9999959 magnetization augmentation part 6.0564862 magnetization Broyden mixing: rms(total) = 0.10325E+01 rms(broyden)= 0.10323E+01 rms(prec ) = 0.10575E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2835 1.2835 1.2835 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14928.50187974 -Hartree energ DENC = -21018.24807892 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 456.55080825 PAW double counting = 14853.66258111 -14708.73784248 entropy T*S EENTRO = 0.02063450 eigenvalues EBANDS = -2389.71205403 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.72036623 eV energy without entropy = -382.74100073 energy(sigma->0) = -382.72724439 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1432861E+01 (-0.1869257E+00) number of electron 183.9999959 magnetization augmentation part 6.1456850 magnetization Broyden mixing: rms(total) = 0.42262E+00 rms(broyden)= 0.42258E+00 rms(prec ) = 0.44094E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4754 2.2803 1.0730 1.0730 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14928.50187974 -Hartree energ DENC = -21091.96243098 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 460.47744668 PAW double counting = 17034.49455080 -16889.76938057 entropy T*S EENTRO = 0.02742531 eigenvalues EBANDS = -2318.29870226 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.28750567 eV energy without entropy = -381.31493099 energy(sigma->0) = -381.29664745 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.5553235E+00 (-0.5805557E-01) number of electron 183.9999959 magnetization augmentation part 6.1217101 magnetization Broyden mixing: rms(total) = 0.93982E-01 rms(broyden)= 0.93908E-01 rms(prec ) = 0.11416E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4028 2.2712 1.0443 1.0443 1.2514 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14928.50187974 -Hartree energ DENC = -21175.24328747 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 464.60183939 PAW double counting = 18691.54189080 -18547.10598427 entropy T*S EENTRO = 0.03780897 eigenvalues EBANDS = -2238.30803493 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.73218218 eV energy without entropy = -380.76999115 energy(sigma->0) = -380.74478517 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.4242707E-01 (-0.3208408E-01) number of electron 183.9999959 magnetization augmentation part 6.1029946 magnetization Broyden mixing: rms(total) = 0.11315E+00 rms(broyden)= 0.11292E+00 rms(prec ) = 0.13001E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1861 2.2917 1.2376 0.9927 0.9927 0.4159 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14928.50187974 -Hartree energ DENC = -21198.30709080 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.17661384 PAW double counting = 18736.47221941 -18591.99315202 entropy T*S EENTRO = 0.03948652 eigenvalues EBANDS = -2215.82141739 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.68975511 eV energy without entropy = -380.72924163 energy(sigma->0) = -380.70291728 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.2407435E-01 (-0.1450334E-01) number of electron 183.9999959 magnetization augmentation part 6.1075355 magnetization Broyden mixing: rms(total) = 0.64753E-01 rms(broyden)= 0.64438E-01 rms(prec ) = 0.80651E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2095 2.1671 1.7745 1.0861 1.0861 0.7906 0.3524 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14928.50187974 -Hartree energ DENC = -21202.32062078 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.25017735 PAW double counting = 18747.65436699 -18603.16200089 entropy T*S EENTRO = 0.04650909 eigenvalues EBANDS = -2211.87769786 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.66568077 eV energy without entropy = -380.71218985 energy(sigma->0) = -380.68118379 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.2821781E-01 (-0.2374383E-02) number of electron 183.9999959 magnetization augmentation part 6.1075843 magnetization Broyden mixing: rms(total) = 0.36175E-01 rms(broyden)= 0.36125E-01 rms(prec ) = 0.51733E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3287 2.4969 2.4969 1.0800 1.0800 0.9132 0.9132 0.3208 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14928.50187974 -Hartree energ DENC = -21221.18369568 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.55145844 PAW double counting = 18736.12338025 -18591.56216108 entropy T*S EENTRO = 0.04993691 eigenvalues EBANDS = -2193.35996714 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.63746296 eV energy without entropy = -380.68739987 energy(sigma->0) = -380.65410860 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.1406924E-01 (-0.2616942E-02) number of electron 183.9999959 magnetization augmentation part 6.1044186 magnetization Broyden mixing: rms(total) = 0.54321E-01 rms(broyden)= 0.54207E-01 rms(prec ) = 0.62755E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1923 2.5182 2.5182 1.0865 1.0865 0.8822 0.8822 0.3107 0.2536 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14928.50187974 -Hartree energ DENC = -21244.70829758 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.93751022 PAW double counting = 18724.46543419 -18579.85263215 entropy T*S EENTRO = 0.04905791 eigenvalues EBANDS = -2170.25805165 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.62339372 eV energy without entropy = -380.67245163 energy(sigma->0) = -380.63974636 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.2285921E-02 (-0.1474331E-02) number of electron 183.9999959 magnetization augmentation part 6.1051639 magnetization Broyden mixing: rms(total) = 0.22731E-01 rms(broyden)= 0.22619E-01 rms(prec ) = 0.32132E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1968 2.6999 2.6999 1.0983 1.0983 0.9163 0.7995 0.7995 0.3298 0.3298 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14928.50187974 -Hartree energ DENC = -21246.54824087 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.95891907 PAW double counting = 18721.34316433 -18576.72820312 entropy T*S EENTRO = 0.05115738 eigenvalues EBANDS = -2168.44148994 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.62110780 eV energy without entropy = -380.67226518 energy(sigma->0) = -380.63816026 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.3958058E-02 (-0.5219174E-03) number of electron 183.9999959 magnetization augmentation part 6.1035250 magnetization Broyden mixing: rms(total) = 0.14424E-01 rms(broyden)= 0.14408E-01 rms(prec ) = 0.22252E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2671 3.3006 2.5116 1.2774 1.2774 0.9951 0.9951 0.9715 0.7083 0.3169 0.3169 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14928.50187974 -Hartree energ DENC = -21257.67585794 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.09211050 PAW double counting = 18706.44166270 -18561.81283871 entropy T*S EENTRO = 0.05071708 eigenvalues EBANDS = -2157.46444484 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.62506586 eV energy without entropy = -380.67578295 energy(sigma->0) = -380.64197156 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.9716400E-02 (-0.4974134E-03) number of electron 183.9999959 magnetization augmentation part 6.1018579 magnetization Broyden mixing: rms(total) = 0.13585E-01 rms(broyden)= 0.13555E-01 rms(prec ) = 0.18053E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3295 3.7678 2.5221 1.4459 1.4459 1.0883 1.0883 0.9962 0.8197 0.8197 0.3156 0.3156 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14928.50187974 -Hartree energ DENC = -21268.18504809 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.19022377 PAW double counting = 18691.09363364 -18546.46013830 entropy T*S EENTRO = 0.05196599 eigenvalues EBANDS = -2147.06900460 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.63478226 eV energy without entropy = -380.68674826 energy(sigma->0) = -380.65210426 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1187764E-01 (-0.3589203E-03) number of electron 183.9999959 magnetization augmentation part 6.1019907 magnetization Broyden mixing: rms(total) = 0.79894E-02 rms(broyden)= 0.79634E-02 rms(prec ) = 0.10687E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4160 4.5638 2.5650 2.2146 1.2474 1.2474 1.0799 1.0799 0.9347 0.7141 0.7141 0.3154 0.3154 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14928.50187974 -Hartree energ DENC = -21276.71691473 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.23132992 PAW double counting = 18672.03865050 -18527.39837068 entropy T*S EENTRO = 0.05132329 eigenvalues EBANDS = -2138.59626354 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.64665990 eV energy without entropy = -380.69798319 energy(sigma->0) = -380.66376766 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.9096764E-02 (-0.1806327E-03) number of electron 183.9999959 magnetization augmentation part 6.1015876 magnetization Broyden mixing: rms(total) = 0.66526E-02 rms(broyden)= 0.66473E-02 rms(prec ) = 0.79444E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4332 5.1716 2.5626 2.4580 1.1435 1.1435 1.1290 1.1290 1.0111 0.7682 0.7682 0.7156 0.3155 0.3155 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14928.50187974 -Hartree energ DENC = -21282.03402055 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.26033543 PAW double counting = 18668.46152033 -18523.82300998 entropy T*S EENTRO = 0.05127438 eigenvalues EBANDS = -2133.31544162 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.65575666 eV energy without entropy = -380.70703105 energy(sigma->0) = -380.67284812 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.3855083E-02 (-0.3747717E-04) number of electron 183.9999959 magnetization augmentation part 6.1014014 magnetization Broyden mixing: rms(total) = 0.50972E-02 rms(broyden)= 0.50962E-02 rms(prec ) = 0.61239E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4455 5.4119 2.5545 2.5545 1.3408 1.3408 1.0537 1.0566 1.0566 0.8953 0.8953 0.7230 0.7230 0.3155 0.3155 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14928.50187974 -Hartree energ DENC = -21283.77963660 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.26986478 PAW double counting = 18671.59182494 -18526.95361832 entropy T*S EENTRO = 0.05125996 eigenvalues EBANDS = -2131.58289185 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.65961174 eV energy without entropy = -380.71087171 energy(sigma->0) = -380.67669840 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.5845135E-02 (-0.3518828E-04) number of electron 183.9999959 magnetization augmentation part 6.1013217 magnetization Broyden mixing: rms(total) = 0.26259E-02 rms(broyden)= 0.26208E-02 rms(prec ) = 0.35366E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5060 6.2759 2.8198 2.4428 1.3708 1.3708 1.0958 1.0958 1.1837 1.0103 1.0103 0.7618 0.7618 0.7592 0.3155 0.3155 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14928.50187974 -Hartree energ DENC = -21284.88197514 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.26734685 PAW double counting = 18679.03973553 -18534.40134656 entropy T*S EENTRO = 0.05134859 eigenvalues EBANDS = -2130.48415148 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.66545688 eV energy without entropy = -380.71680547 energy(sigma->0) = -380.68257308 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.4189116E-02 (-0.1461960E-04) number of electron 183.9999959 magnetization augmentation part 6.1013637 magnetization Broyden mixing: rms(total) = 0.20220E-02 rms(broyden)= 0.20211E-02 rms(prec ) = 0.26406E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5686 6.8560 3.1323 2.3117 2.0546 1.2930 1.2930 1.1435 1.1435 0.9817 0.9817 0.9493 0.8231 0.7516 0.7516 0.3155 0.3155 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14928.50187974 -Hartree energ DENC = -21285.87572521 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.26213589 PAW double counting = 18680.87614470 -18536.23643694 entropy T*S EENTRO = 0.05120675 eigenvalues EBANDS = -2129.49055653 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.66964600 eV energy without entropy = -380.72085275 energy(sigma->0) = -380.68671491 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.3893687E-02 (-0.2203508E-04) number of electron 183.9999959 magnetization augmentation part 6.1015625 magnetization Broyden mixing: rms(total) = 0.15624E-02 rms(broyden)= 0.15571E-02 rms(prec ) = 0.19230E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6112 7.2339 3.6461 2.3619 2.3619 1.2892 1.2892 1.0797 1.0797 1.1064 1.1064 0.9353 0.8363 0.8363 0.7988 0.7988 0.3155 0.3155 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14928.50187974 -Hartree energ DENC = -21286.36445050 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.25455688 PAW double counting = 18682.70283673 -18538.06251586 entropy T*S EENTRO = 0.05141840 eigenvalues EBANDS = -2128.99897068 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.67353968 eV energy without entropy = -380.72495808 energy(sigma->0) = -380.69067915 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1840207E-02 (-0.8304041E-05) number of electron 183.9999959 magnetization augmentation part 6.1013292 magnetization Broyden mixing: rms(total) = 0.91045E-03 rms(broyden)= 0.90799E-03 rms(prec ) = 0.11279E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6464 7.6737 3.9814 2.4436 2.4436 1.2585 1.2585 1.3477 1.3477 1.0857 1.0857 0.9155 0.9155 0.8829 0.7770 0.7770 0.8099 0.3155 0.3155 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14928.50187974 -Hartree energ DENC = -21286.60567023 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.25291377 PAW double counting = 18684.13699574 -18539.49712281 entropy T*S EENTRO = 0.05131165 eigenvalues EBANDS = -2128.75739334 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.67537989 eV energy without entropy = -380.72669154 energy(sigma->0) = -380.69248377 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.9092432E-03 (-0.3529600E-05) number of electron 183.9999959 magnetization augmentation part 6.1012542 magnetization Broyden mixing: rms(total) = 0.86462E-03 rms(broyden)= 0.86400E-03 rms(prec ) = 0.10084E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6675 7.8510 4.4325 2.4824 2.4824 1.5990 1.3386 1.3386 1.0684 1.0684 1.1643 1.1643 0.9303 0.9303 0.7859 0.7859 0.8145 0.8145 0.3155 0.3155 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14928.50187974 -Hartree energ DENC = -21286.71641052 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.25149269 PAW double counting = 18683.56929509 -18538.92937748 entropy T*S EENTRO = 0.05133587 eigenvalues EBANDS = -2128.64621012 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.67628913 eV energy without entropy = -380.72762500 energy(sigma->0) = -380.69340109 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.5261485E-03 (-0.1418984E-05) number of electron 183.9999959 magnetization augmentation part 6.1012227 magnetization Broyden mixing: rms(total) = 0.42050E-03 rms(broyden)= 0.41966E-03 rms(prec ) = 0.52012E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7153 8.2714 4.8149 2.6105 2.6105 1.6873 1.5167 1.5167 1.1895 1.1895 0.3155 0.3155 1.1379 1.1379 0.9250 0.9250 0.7904 0.7904 0.8876 0.8876 0.7858 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14928.50187974 -Hartree energ DENC = -21286.77005384 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.25113932 PAW double counting = 18683.02550376 -18538.38565760 entropy T*S EENTRO = 0.05129618 eigenvalues EBANDS = -2128.59262844 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.67681528 eV energy without entropy = -380.72811146 energy(sigma->0) = -380.69391401 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 255 total energy-change (2. order) :-0.3123543E-03 (-0.1992094E-05) number of electron 183.9999959 magnetization augmentation part 6.1013376 magnetization Broyden mixing: rms(total) = 0.52173E-03 rms(broyden)= 0.52090E-03 rms(prec ) = 0.56803E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7160 8.4048 5.2067 2.7349 2.5985 1.5695 1.5695 1.3767 1.3767 1.0785 1.0785 0.3155 0.3155 1.2375 1.0639 1.0639 0.9374 0.9374 0.7855 0.7855 0.8000 0.8000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14928.50187974 -Hartree energ DENC = -21286.78683016 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.25007435 PAW double counting = 18682.22942099 -18537.58936168 entropy T*S EENTRO = 0.05127908 eigenvalues EBANDS = -2128.57529556 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.67712764 eV energy without entropy = -380.72840672 energy(sigma->0) = -380.69422066 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1027863E-03 (-0.3549788E-06) number of electron 183.9999959 magnetization augmentation part 6.1013048 magnetization Broyden mixing: rms(total) = 0.29797E-03 rms(broyden)= 0.29782E-03 rms(prec ) = 0.34042E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7227 8.5126 5.3919 2.9364 2.5323 2.0419 1.4538 1.4538 1.1657 1.1657 1.3661 0.3155 0.3155 1.0752 1.0752 1.1234 0.9349 0.9349 0.7860 0.7860 0.9463 0.7928 0.7928 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14928.50187974 -Hartree energ DENC = -21286.79644286 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.25019714 PAW double counting = 18682.45114659 -18537.81123704 entropy T*S EENTRO = 0.05127159 eigenvalues EBANDS = -2128.56575117 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.67723042 eV energy without entropy = -380.72850201 energy(sigma->0) = -380.69432095 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.6817284E-04 (-0.5798623E-06) number of electron 183.9999959 magnetization augmentation part 6.1012543 magnetization Broyden mixing: rms(total) = 0.28628E-03 rms(broyden)= 0.28595E-03 rms(prec ) = 0.31356E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7099 8.4921 5.6179 2.9765 2.4968 2.1457 1.4888 1.4888 1.0713 1.0713 0.3155 0.3155 1.1363 1.1363 1.2465 1.2465 1.1039 0.9552 0.9552 0.7925 0.7925 0.8302 0.8302 0.8221 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14928.50187974 -Hartree energ DENC = -21286.80943575 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.25042735 PAW double counting = 18682.45554598 -18537.81569319 entropy T*S EENTRO = 0.05127338 eigenvalues EBANDS = -2128.55300170 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.67729859 eV energy without entropy = -380.72857197 energy(sigma->0) = -380.69438972 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.4316983E-04 (-0.1520875E-06) number of electron 183.9999959 magnetization augmentation part 6.1012598 magnetization Broyden mixing: rms(total) = 0.14999E-03 rms(broyden)= 0.14977E-03 rms(prec ) = 0.17501E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7633 8.6262 6.0891 3.5865 2.4915 2.4915 1.6114 1.3922 1.3922 1.1350 1.1350 1.3171 1.3171 1.1200 1.1200 0.3155 0.3155 0.9297 0.9297 0.9132 0.9132 0.7868 0.7868 0.8019 0.8019 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14928.50187974 -Hartree energ DENC = -21286.80960020 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.25028216 PAW double counting = 18682.39205712 -18537.75219496 entropy T*S EENTRO = 0.05128597 eigenvalues EBANDS = -2128.55275719 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.67734176 eV energy without entropy = -380.72862774 energy(sigma->0) = -380.69443709 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.4397854E-04 (-0.3143244E-06) number of electron 183.9999959 magnetization augmentation part 6.1012922 magnetization Broyden mixing: rms(total) = 0.20703E-03 rms(broyden)= 0.20680E-03 rms(prec ) = 0.21755E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7518 8.6971 6.2856 3.8211 2.5382 2.5382 1.5954 1.4447 1.4447 1.0430 1.0430 1.2926 1.2926 1.1130 1.1130 0.3155 0.3155 0.9617 0.9617 0.9787 0.9787 0.7872 0.7872 0.8250 0.8250 0.7968 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14928.50187974 -Hartree energ DENC = -21286.81922330 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.25016637 PAW double counting = 18682.26181112 -18537.62189918 entropy T*S EENTRO = 0.05129806 eigenvalues EBANDS = -2128.54312414 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.67738574 eV energy without entropy = -380.72868380 energy(sigma->0) = -380.69448509 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.8950115E-05 (-0.6325429E-07) number of electron 183.9999959 magnetization augmentation part 6.1012922 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14928.50187974 -Hartree energ DENC = -21286.82380606 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.25023928 PAW double counting = 18682.33835572 -18537.69846731 entropy T*S EENTRO = 0.05129276 eigenvalues EBANDS = -2128.53859441 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.67739469 eV energy without entropy = -380.72868745 energy(sigma->0) = -380.69449228 -------------------------------------------------------------------------------------------------------- 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 -57.4947 2 -57.4883 3 -57.9570 4 -57.9375 5 -57.5511 6 -57.9500 7 -93.0941 8 -93.4401 9 -93.0665 10 -93.1434 11 -92.8309 12 -93.2656 13 -93.7285 14 -93.1281 15 -92.9154 16 -92.7501 17 -79.4582 18 -79.8614 19 -80.4227 20 -80.1924 21 -79.8375 22 -79.7430 23 -80.2981 24 -80.1597 25 -71.9312 26 -72.2843 27 -72.4425 28 -71.9152 29 -72.1477 30 -72.2938 31 -41.7076 32 -41.5766 33 -43.5052 34 -41.2441 35 -41.2167 36 -41.3170 37 -41.7918 38 -41.8297 39 -41.7577 40 -44.8096 41 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0.918E-05 0.528E-05 0.328E+02 -.245E+01 -.292E+02 -.349E+02 0.419E+01 0.295E+02 0.222E+01 -.193E+01 -.411E+00 0.772E-05 -.343E-05 -.255E-05 0.165E+02 0.583E+02 -.245E+02 -.176E+02 -.612E+02 0.248E+02 0.118E+01 0.283E+01 -.387E+00 0.104E-04 0.150E-04 -.326E-04 -.259E+02 -.546E+02 -.579E+02 0.267E+02 0.608E+02 0.596E+02 -.926E+00 -.662E+01 -.184E+01 0.221E-04 0.105E-03 0.154E-04 -.778E+02 0.558E+02 -.467E+02 0.833E+02 -.595E+02 0.482E+02 -.569E+01 0.382E+01 -.168E+01 0.919E-04 -.435E-04 -.671E-05 -.706E+02 0.119E+02 0.656E+02 0.757E+02 -.104E+02 -.704E+02 -.515E+01 -.151E+01 0.482E+01 -.547E-06 0.559E-04 0.194E-04 -.342E+02 0.851E+02 -.304E+02 0.360E+02 -.906E+02 0.345E+02 -.184E+01 0.560E+01 -.409E+01 -.160E-04 0.568E-04 0.212E-04 ----------------------------------------------------------------------------------------------- 0.278E+02 -.497E+02 -.289E+02 0.320E-12 -.568E-13 0.853E-13 -.278E+02 0.497E+02 0.289E+02 0.150E-02 -.251E-02 -.347E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.66084 10.51596 5.06212 -0.048379 -0.012597 0.049893 8.24956 7.89435 4.36909 -0.018743 0.006543 -0.012115 4.34852 9.08907 3.59829 -0.033025 0.011558 -0.031391 19.67950 12.86253 7.12237 0.301850 1.141715 -0.043327 17.00990 11.58447 7.92223 0.077320 0.651662 1.282958 17.66882 15.50891 7.09244 0.148523 -0.055470 0.097367 8.25223 9.76290 4.43793 -0.323786 -0.141696 -0.140963 5.27352 10.68826 3.86695 -0.086292 0.161419 -0.035010 10.87154 10.69759 5.55349 -0.040635 0.096921 0.397573 13.25512 9.36014 5.05886 0.309141 -0.693590 0.094890 11.41014 8.35623 7.41923 -0.146221 -0.344620 0.178523 18.36667 11.58092 6.64753 0.281600 -0.367205 0.387213 19.21928 14.58280 6.42052 -0.064677 0.641908 -0.254386 18.93847 8.46253 6.34251 0.114235 -0.258657 0.344624 16.88408 6.46315 5.27082 0.439217 0.083024 0.562342 16.78491 7.33819 8.21638 -0.209160 0.401048 0.018720 8.65476 10.34651 2.93997 -0.030942 0.004332 0.146358 9.31520 10.29599 5.57769 -0.805537 -0.229701 0.209229 6.00973 11.24861 2.46742 0.082165 -0.152144 0.204065 4.20319 11.88602 4.31614 0.083773 0.025685 -0.133776 17.63045 11.81380 5.18962 0.084621 0.068142 -0.233114 18.95679 10.05717 6.77971 0.118390 -0.575926 -0.433864 18.96545 14.36384 4.77295 0.270475 -0.062536 -0.062133 20.53691 15.64439 6.55298 -0.508091 -0.046416 0.583992 11.82143 9.32117 6.01486 -0.291642 -0.310102 0.278940 10.60148 9.13799 8.73513 -0.258276 0.420117 -0.054020 13.26015 11.04100 4.59898 -1.213562 2.659611 0.784936 17.50630 7.47983 6.61632 -0.142061 -0.085019 -0.386987 17.85056 7.71590 9.50474 0.449431 0.323813 0.385207 17.91626 5.19313 4.69412 -0.116779 0.137472 0.080138 6.34527 9.94637 5.95172 -0.073298 -0.007710 -0.000724 6.94947 11.51981 5.42434 -0.071546 -0.032817 -0.054727 7.92586 10.83006 2.49754 -0.000791 -0.010805 0.016448 8.08903 7.42922 5.35374 0.003725 0.040346 -0.013894 9.20279 7.51460 3.96837 -0.016871 0.040610 0.015983 7.45094 7.55185 3.68979 0.045036 -0.014126 0.033349 3.55492 9.21467 2.85062 -0.096051 -0.035304 -0.074523 3.88241 8.75271 4.53601 -0.042296 -0.030532 0.038672 5.01090 8.28258 3.25491 0.044093 -0.008005 -0.025967 5.44415 11.67572 1.81255 -0.150002 0.129998 -0.197637 3.36414 11.60065 4.69914 -0.193549 -0.018790 0.075122 11.30560 11.12003 4.19913 -1.277647 -0.161873 -0.244459 11.06632 11.87217 6.49831 -0.035983 -0.205746 -0.151652 14.42013 9.04101 5.96036 0.033058 0.048805 -0.237284 13.38048 8.33201 3.85125 -0.309599 0.976081 0.838798 10.45756 7.28338 7.00030 0.025780 0.015427 -0.012499 12.62841 7.73753 8.03866 0.031553 0.153984 -0.284746 9.65587 9.49859 8.60873 -0.078692 -0.202848 -0.167970 11.05385 9.76317 9.39860 0.365879 -0.114829 -0.062454 14.18575 11.39692 4.72644 1.194283 0.761908 -0.046189 12.48330 11.85127 5.02294 3.448499 -2.829559 -1.402680 19.44487 12.95099 8.19602 0.107610 0.073953 0.229296 20.82795 12.83342 7.09876 -1.447038 -0.494643 -0.456618 18.00092 12.45554 4.55576 0.098124 0.076967 0.146269 17.34389 12.04607 8.95671 -0.821735 -0.900616 -1.789282 16.66637 10.53019 8.03558 0.166865 0.470557 0.257830 16.15357 12.12857 7.48771 -0.001082 0.185736 0.441408 17.61373 16.52757 6.65373 0.232898 -0.254785 -0.027457 17.69577 15.65856 8.18610 0.063600 -0.087831 -0.020803 16.68746 15.04986 6.86574 0.333883 -0.200589 -0.024667 19.13405 15.08189 4.13319 -0.028159 -0.156242 0.404246 20.52037 16.20579 7.36344 0.055164 -0.349366 -0.609651 19.18962 8.32582 4.88112 0.090491 0.039865 -0.103409 20.08213 7.95193 7.16273 -0.057933 -0.147051 -0.169753 15.64038 5.79954 5.77657 0.089216 0.152960 0.016263 16.64580 7.31296 4.08693 -0.069737 0.140335 -0.143223 15.66754 8.33726 8.40970 0.159080 -0.187150 -0.144341 16.24173 5.95933 8.38042 0.081016 -0.047047 -0.062410 17.99615 8.69943 9.76714 -0.108421 -0.455819 -0.116162 18.68105 7.16632 9.73654 -0.214196 0.090999 -0.126997 18.65123 5.40981 4.02670 0.041606 0.025428 -0.029164 18.18680 4.40755 5.28168 -0.039769 0.030833 0.021775 ----------------------------------------------------------------------------------- total drift: -0.005907 -0.001581 0.020759 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -380.6773946928 eV energy without entropy= -380.7286874479 energy(sigma->0) = -380.69449228 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.1 % volume of typ 2: 0.6 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.673 1.505 0.013 2.192 2 0.671 1.503 0.017 2.191 3 0.672 1.509 0.017 2.198 4 0.668 1.451 0.013 2.132 5 0.667 1.472 0.016 2.155 6 0.669 1.479 0.017 2.165 7 0.671 0.969 0.336 1.976 8 0.674 0.968 0.322 1.963 9 0.685 0.995 0.303 1.983 10 0.679 0.956 0.232 1.868 11 0.676 0.972 0.234 1.882 12 0.666 0.960 0.341 1.968 13 0.668 0.913 0.288 1.869 14 0.671 0.950 0.266 1.886 15 0.678 0.964 0.223 1.864 16 0.678 0.977 0.238 1.893 17 1.244 2.948 0.010 4.202 18 1.242 2.986 0.006 4.233 19 1.242 2.954 0.010 4.206 20 1.246 2.945 0.011 4.201 21 1.242 2.954 0.010 4.206 22 1.237 2.973 0.005 4.215 23 1.239 2.949 0.009 4.197 24 1.248 2.918 0.010 4.176 25 0.971 2.216 0.006 3.192 26 0.966 2.226 0.014 3.206 27 0.980 2.157 0.013 3.151 28 0.974 2.170 0.006 3.150 29 0.960 2.236 0.013 3.209 30 0.963 2.231 0.014 3.208 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 0.154 34 0.161 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 36 0.161 0.002 0.000 0.164 37 0.162 0.002 0.000 0.164 38 0.162 0.002 0.000 0.164 39 0.161 0.002 0.000 0.164 40 0.156 0.006 0.000 0.162 41 0.156 0.006 0.000 0.163 42 0.154 0.001 0.000 0.154 43 0.149 0.001 0.000 0.150 44 0.150 0.001 0.000 0.150 45 0.140 0.000 0.000 0.141 46 0.152 0.001 0.000 0.153 47 0.150 0.001 0.000 0.151 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 0.124 0.002 0.000 0.126 52 0.160 0.002 0.000 0.163 53 0.148 0.002 0.000 0.150 54 0.150 0.006 0.000 0.156 55 0.147 0.002 0.000 0.149 56 0.158 0.002 0.000 0.160 57 0.161 0.002 0.000 0.163 58 0.160 0.002 0.000 0.162 59 0.162 0.002 0.000 0.164 60 0.160 0.002 0.000 0.162 61 0.152 0.006 0.000 0.158 62 0.151 0.005 0.000 0.156 63 0.153 0.001 0.000 0.153 64 0.152 0.001 0.000 0.153 65 0.150 0.001 0.000 0.151 66 0.153 0.001 0.000 0.153 67 0.150 0.001 0.000 0.151 68 0.152 0.001 0.000 0.152 69 0.158 0.004 0.000 0.162 70 0.160 0.004 0.000 0.164 71 0.161 0.004 0.000 0.166 72 0.161 0.004 0.000 0.165 -------------------------------------------------- tot 33.03 55.51 3.02 91.56 total amount of memory used by VASP MPI-rank0 563037. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 8005. 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): 700.541 User time (sec): 631.898 System time (sec): 68.643 Elapsed time (sec): 703.937 Maximum memory used (kb): 1294780. Average memory used (kb): N/A Minor page faults: 374061 Major page faults: 0 Voluntary context switches: 12753