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 2024.09.28 22:40:53 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 0.223 0.525 0.339- 31 1.10 32 1.10 8 1.86 7 1.89 2 0.275 0.395 0.290- 34 1.10 35 1.10 36 1.10 7 1.87 3 0.145 0.454 0.240- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.637 0.640 0.474- 52 1.10 53 1.10 13 1.86 12 1.88 5 0.541 0.583 0.475- 55 1.10 57 1.10 56 1.10 12 1.87 6 0.587 0.778 0.473- 60 1.10 58 1.10 59 1.10 13 1.87 7 0.277 0.488 0.297- 17 1.65 18 1.65 2 1.87 1 1.89 8 0.176 0.534 0.258- 20 1.67 19 1.68 1 1.86 3 1.87 9 0.369 0.538 0.373- 42 1.49 43 1.49 18 1.65 25 1.75 10 0.458 0.473 0.374- 45 1.49 44 1.50 27 1.73 25 1.74 11 0.383 0.420 0.498- 47 1.49 46 1.49 26 1.73 25 1.76 12 0.598 0.577 0.426- 22 1.65 21 1.65 5 1.87 4 1.88 13 0.635 0.727 0.429- 24 1.67 23 1.68 4 1.86 6 1.87 14 0.628 0.424 0.422- 64 1.49 63 1.50 22 1.64 28 1.74 15 0.563 0.323 0.352- 66 1.49 65 1.49 30 1.73 28 1.75 16 0.558 0.368 0.547- 68 1.49 67 1.49 29 1.72 28 1.76 17 0.290 0.522 0.200- 33 0.98 7 1.65 18 0.317 0.509 0.368- 9 1.65 7 1.65 19 0.201 0.560 0.164- 40 0.97 8 1.68 20 0.141 0.595 0.285- 41 0.97 8 1.67 21 0.595 0.585 0.316- 54 0.98 12 1.65 22 0.617 0.502 0.450- 14 1.64 12 1.65 23 0.630 0.716 0.318- 61 0.97 13 1.68 24 0.682 0.768 0.444- 62 0.97 13 1.67 25 0.403 0.475 0.415- 10 1.74 9 1.75 11 1.76 26 0.354 0.458 0.583- 48 1.02 49 1.02 11 1.73 27 0.480 0.553 0.380- 50 1.02 51 1.02 10 1.73 28 0.583 0.372 0.440- 14 1.74 15 1.75 16 1.76 29 0.593 0.387 0.634- 69 1.02 70 1.02 16 1.72 30 0.598 0.260 0.314- 71 1.02 72 1.02 15 1.73 31 0.212 0.497 0.398- 1 1.10 32 0.231 0.576 0.363- 1 1.10 33 0.264 0.542 0.169- 17 0.98 34 0.270 0.372 0.356- 2 1.10 35 0.307 0.376 0.263- 2 1.10 36 0.248 0.378 0.246- 2 1.10 37 0.118 0.460 0.190- 3 1.10 38 0.129 0.436 0.303- 3 1.10 39 0.167 0.414 0.217- 3 1.10 40 0.182 0.583 0.121- 19 0.97 41 0.113 0.583 0.311- 20 0.97 42 0.385 0.558 0.283- 9 1.49 43 0.367 0.596 0.434- 9 1.49 44 0.482 0.421 0.427- 10 1.50 45 0.460 0.456 0.277- 10 1.49 46 0.351 0.371 0.457- 11 1.49 47 0.422 0.386 0.537- 11 1.49 48 0.322 0.475 0.572- 26 1.02 49 0.370 0.489 0.627- 26 1.02 50 0.503 0.568 0.334- 27 1.02 51 0.485 0.575 0.440- 27 1.02 52 0.633 0.642 0.547- 4 1.10 53 0.671 0.622 0.461- 4 1.10 54 0.608 0.627 0.294- 21 0.98 55 0.541 0.573 0.547- 5 1.10 56 0.518 0.546 0.443- 5 1.10 57 0.526 0.633 0.464- 5 1.10 58 0.586 0.828 0.444- 6 1.10 59 0.589 0.783 0.546- 6 1.10 60 0.555 0.753 0.458- 6 1.10 61 0.638 0.754 0.280- 23 0.97 62 0.683 0.803 0.489- 24 0.97 63 0.639 0.419 0.325- 14 1.50 64 0.667 0.404 0.477- 14 1.49 65 0.521 0.291 0.385- 15 1.49 66 0.555 0.365 0.272- 15 1.49 67 0.521 0.418 0.553- 16 1.49 68 0.541 0.299 0.558- 16 1.49 69 0.600 0.436 0.649- 29 1.02 70 0.620 0.358 0.647- 29 1.02 71 0.623 0.271 0.270- 30 1.02 72 0.608 0.222 0.356- 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) 0.223149350 0.525377340 0.339092750 0.275115350 0.395213750 0.290231870 0.144916890 0.454174380 0.240341570 0.637050290 0.640426540 0.473608650 0.540546180 0.582756070 0.474833160 0.587104500 0.777515420 0.473459550 0.277091860 0.488412410 0.297243240 0.176443850 0.533902130 0.258122440 0.368536570 0.537587170 0.373306350 0.457708710 0.473157850 0.374082890 0.382895640 0.420497740 0.497737090 0.597552730 0.576595200 0.425708100 0.634679660 0.727061400 0.428747560 0.627866840 0.423970970 0.422055910 0.562974480 0.322573770 0.351664020 0.557872400 0.368481500 0.546688410 0.289714220 0.521625050 0.199501970 0.317033750 0.508679900 0.368260980 0.200947120 0.559696020 0.163818730 0.141098190 0.595069450 0.284952060 0.595285080 0.584862980 0.316026790 0.617240150 0.501825270 0.449947420 0.630359020 0.716330430 0.318291760 0.682325340 0.768420800 0.444421470 0.403281090 0.474680830 0.414950970 0.353781060 0.458330530 0.583150440 0.479589820 0.552850310 0.380148630 0.582531650 0.371774630 0.440181500 0.593074830 0.387231990 0.633631370 0.598024660 0.259882520 0.314405240 0.211531250 0.496784330 0.397599670 0.230963720 0.576215720 0.363294820 0.264132430 0.541611750 0.168761380 0.269959830 0.372279930 0.356120020 0.306841350 0.376241570 0.263434780 0.248339480 0.378117690 0.245519670 0.118394790 0.460335530 0.190293280 0.129384200 0.436409310 0.302512670 0.167324800 0.414375720 0.216715520 0.182469790 0.582806690 0.120578410 0.112721650 0.582692420 0.311059840 0.384931940 0.557578180 0.283375130 0.367402810 0.596475280 0.434399470 0.481738350 0.420733730 0.426724590 0.459830550 0.455829600 0.277293820 0.351408950 0.371325750 0.457486100 0.422362180 0.386260810 0.537060820 0.322158190 0.474788900 0.572216340 0.369805010 0.488693510 0.627182170 0.502555530 0.567811880 0.334230530 0.485448100 0.575044680 0.440203890 0.632906640 0.641966560 0.546687300 0.671108700 0.621603800 0.461152780 0.607588230 0.627229250 0.294228230 0.540643390 0.572763010 0.546862550 0.518467260 0.545749130 0.443000480 0.526038380 0.632709160 0.463892660 0.586358430 0.827953460 0.444088180 0.589169170 0.783039090 0.546390930 0.555042600 0.753346970 0.458259720 0.638410590 0.753706270 0.280340210 0.682654730 0.803470560 0.489037720 0.639412920 0.418903210 0.325326870 0.667044040 0.403583570 0.476842730 0.521205000 0.290542220 0.384556400 0.554818090 0.365427820 0.272089040 0.520691060 0.417870620 0.552864760 0.540654870 0.299080210 0.558386430 0.599656430 0.435824050 0.648592670 0.620085130 0.358122370 0.646719750 0.622644900 0.270930930 0.270157670 0.607581110 0.222103360 0.355655210 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) 0.22314935 0.52537734 0.33909275 0.27511535 0.39521375 0.29023187 0.14491689 0.45417438 0.24034157 0.63705029 0.64042654 0.47360865 0.54054618 0.58275607 0.47483316 0.58710450 0.77751542 0.47345955 0.27709186 0.48841241 0.29724324 0.17644385 0.53390213 0.25812244 0.36853657 0.53758717 0.37330635 0.45770871 0.47315785 0.37408289 0.38289564 0.42049774 0.49773709 0.59755273 0.57659520 0.42570810 0.63467966 0.72706140 0.42874756 0.62786684 0.42397097 0.42205591 0.56297448 0.32257377 0.35166402 0.55787240 0.36848150 0.54668841 0.28971422 0.52162505 0.19950197 0.31703375 0.50867990 0.36826098 0.20094712 0.55969602 0.16381873 0.14109819 0.59506945 0.28495206 0.59528508 0.58486298 0.31602679 0.61724015 0.50182527 0.44994742 0.63035902 0.71633043 0.31829176 0.68232534 0.76842080 0.44442147 0.40328109 0.47468083 0.41495097 0.35378106 0.45833053 0.58315044 0.47958982 0.55285031 0.38014863 0.58253165 0.37177463 0.44018150 0.59307483 0.38723199 0.63363137 0.59802466 0.25988252 0.31440524 0.21153125 0.49678433 0.39759967 0.23096372 0.57621572 0.36329482 0.26413243 0.54161175 0.16876138 0.26995983 0.37227993 0.35612002 0.30684135 0.37624157 0.26343478 0.24833948 0.37811769 0.24551967 0.11839479 0.46033553 0.19029328 0.12938420 0.43640931 0.30251267 0.16732480 0.41437572 0.21671552 0.18246979 0.58280669 0.12057841 0.11272165 0.58269242 0.31105984 0.38493194 0.55757818 0.28337513 0.36740281 0.59647528 0.43439947 0.48173835 0.42073373 0.42672459 0.45983055 0.45582960 0.27729382 0.35140895 0.37132575 0.45748610 0.42236218 0.38626081 0.53706082 0.32215819 0.47478890 0.57221634 0.36980501 0.48869351 0.62718217 0.50255553 0.56781188 0.33423053 0.48544810 0.57504468 0.44020389 0.63290664 0.64196656 0.54668730 0.67110870 0.62160380 0.46115278 0.60758823 0.62722925 0.29422823 0.54064339 0.57276301 0.54686255 0.51846726 0.54574913 0.44300048 0.52603838 0.63270916 0.46389266 0.58635843 0.82795346 0.44408818 0.58916917 0.78303909 0.54639093 0.55504260 0.75334697 0.45825972 0.63841059 0.75370627 0.28034021 0.68265473 0.80347056 0.48903772 0.63941292 0.41890321 0.32532687 0.66704404 0.40358357 0.47684273 0.52120500 0.29054222 0.38455640 0.55481809 0.36542782 0.27208904 0.52069106 0.41787062 0.55286476 0.54065487 0.29908021 0.55838643 0.59965643 0.43582405 0.64859267 0.62008513 0.35812237 0.64671975 0.62264490 0.27093093 0.27015767 0.60758111 0.22210336 0.35565521 position of ions in cartesian coordinates (Angst): 6.69448050 10.50754680 5.08639125 8.25346050 7.90427500 4.35347805 4.34750670 9.08348760 3.60512355 19.11150870 12.80853080 7.10412975 16.21638540 11.65512140 7.12249740 17.61313500 15.55030840 7.10189325 8.31275580 9.76824820 4.45864860 5.29331550 10.67804260 3.87183660 11.05609710 10.75174340 5.59959525 13.73126130 9.46315700 5.61124335 11.48686920 8.40995480 7.46605635 17.92658190 11.53190400 6.38562150 19.04038980 14.54122800 6.43121340 18.83600520 8.47941940 6.33083865 16.88923440 6.45147540 5.27496030 16.73617200 7.36963000 8.20032615 8.69142660 10.43250100 2.99252955 9.51101250 10.17359800 5.52391470 6.02841360 11.19392040 2.45728095 4.23294570 11.90138900 4.27428090 17.85855240 11.69725960 4.74040185 18.51720450 10.03650540 6.74921130 18.91077060 14.32660860 4.77437640 20.46976020 15.36841600 6.66632205 12.09843270 9.49361660 6.22426455 10.61343180 9.16661060 8.74725660 14.38769460 11.05700620 5.70222945 17.47594950 7.43549260 6.60272250 17.79224490 7.74463980 9.50447055 17.94073980 5.19765040 4.71607860 6.34593750 9.93568660 5.96399505 6.92891160 11.52431440 5.44942230 7.92397290 10.83223500 2.53142070 8.09879490 7.44559860 5.34180030 9.20524050 7.52483140 3.95152170 7.45018440 7.56235380 3.68279505 3.55184370 9.20671060 2.85439920 3.88152600 8.72818620 4.53769005 5.01974400 8.28751440 3.25073280 5.47409370 11.65613380 1.80867615 3.38164950 11.65384840 4.66589760 11.54795820 11.15156360 4.25062695 11.02208430 11.92950560 6.51599205 14.45215050 8.41467460 6.40086885 13.79491650 9.11659200 4.15940730 10.54226850 7.42651500 6.86229150 12.67086540 7.72521620 8.05591230 9.66474570 9.49577800 8.58324510 11.09415030 9.77387020 9.40773255 15.07666590 11.35623760 5.01345795 14.56344300 11.50089360 6.60305835 18.98719920 12.83933120 8.20030950 20.13326100 12.43207600 6.91729170 18.22764690 12.54458500 4.41342345 16.21930170 11.45526020 8.20293825 15.55401780 10.91498260 6.64500720 15.78115140 12.65418320 6.95838990 17.59075290 16.55906920 6.66132270 17.67507510 15.66078180 8.19586395 16.65127800 15.06693940 6.87389580 19.15231770 15.07412540 4.20510315 20.47964190 16.06941120 7.33556580 19.18238760 8.37806420 4.87990305 20.01132120 8.07167140 7.15264095 15.63615000 5.81084440 5.76834600 16.64454270 7.30855640 4.08133560 15.62073180 8.35741240 8.29297140 16.21964610 5.98160420 8.37579645 17.98969290 8.71648100 9.72889005 18.60255390 7.16244740 9.70079625 18.67934700 5.41861860 4.05236505 18.22743330 4.44206720 5.33482815 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 163657 maximum and minimum number of plane-waves per node : 163657 163657 maximum number of plane-waves: 163657 maximum index in each direction: IXMAX= 48 IYMAX= 32 IZMAX= 24 IXMIN= -48 IYMIN= -32 IZMIN= -24 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 196 to avoid them WARNING: aliasing errors must be expected set NGY to 140 to avoid them WARNING: aliasing errors must be expected set NGZ to 98 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 563026. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7994. kBytes fftplans : 111241. kBytes grid : 300664. kBytes one-center: 221. kBytes wavefun : 112906. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 97 NGY = 65 NGZ = 49 (NGX =300 NGY =196 NGZ =160) gives a total of 308945 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 184.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2399 Maximum index for augmentation-charges 1421 (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) : 0.1453314E+04 (-0.4430499E+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 = 15612.88795423 -Hartree energ DENC = -21122.76472561 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 425.23176264 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.05882356 eigenvalues EBANDS = -1107.83169361 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1453.31442627 eV energy without entropy = 1453.37324984 energy(sigma->0) = 1453.33403413 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 417 total energy-change (2. order) :-0.1215341E+04 (-0.1142420E+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 = 15612.88795423 -Hartree energ DENC = -21122.76472561 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 425.23176264 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.01055480 eigenvalues EBANDS = -2323.22096228 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 237.97342636 eV energy without entropy = 237.98398116 energy(sigma->0) = 237.97694463 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5940370E+03 (-0.5888055E+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 = 15612.88795423 -Hartree energ DENC = -21122.76472561 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 425.23176264 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01264794 eigenvalues EBANDS = -2917.28118242 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -356.06359103 eV energy without entropy = -356.07623897 energy(sigma->0) = -356.06780701 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7486540E+02 (-0.7456492E+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 = 15612.88795423 -Hartree energ DENC = -21122.76472561 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 425.23176264 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03226850 eigenvalues EBANDS = -2992.16620111 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -430.92898917 eV energy without entropy = -430.96125766 energy(sigma->0) = -430.93974533 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.1713055E+01 (-0.1709494E+01) number of electron 183.9999914 magnetization augmentation part 8.2834432 magnetization Broyden mixing: rms(total) = 0.42599E+01 rms(broyden)= 0.42574E+01 rms(prec ) = 0.44194E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15612.88795423 -Hartree energ DENC = -21122.76472561 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 425.23176264 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03320370 eigenvalues EBANDS = -2993.88019125 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -432.64204411 eV energy without entropy = -432.67524780 energy(sigma->0) = -432.65311201 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4582371E+02 (-0.1469082E+02) number of electron 183.9999931 magnetization augmentation part 6.4011205 magnetization Broyden mixing: rms(total) = 0.20855E+01 rms(broyden)= 0.20847E+01 rms(prec ) = 0.21233E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1547 1.1547 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15612.88795423 -Hartree energ DENC = -21550.75699429 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 450.33801528 PAW double counting = 10124.97864382 -9979.48463115 entropy T*S EENTRO = 0.04334152 eigenvalues EBANDS = -2540.06636480 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -386.81832980 eV energy without entropy = -386.86167132 energy(sigma->0) = -386.83277698 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3464124E+01 (-0.1269874E+01) number of electron 183.9999933 magnetization augmentation part 6.1024043 magnetization Broyden mixing: rms(total) = 0.10387E+01 rms(broyden)= 0.10385E+01 rms(prec ) = 0.10633E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2869 1.2869 1.2869 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15612.88795423 -Hartree energ DENC = -21693.90482911 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 458.51301998 PAW double counting = 15076.48715183 -14931.72904374 entropy T*S EENTRO = 0.03904934 eigenvalues EBANDS = -2400.88921410 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.35420597 eV energy without entropy = -383.39325531 energy(sigma->0) = -383.36722242 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1406105E+01 (-0.1873927E+00) number of electron 183.9999932 magnetization augmentation part 6.1979247 magnetization Broyden mixing: rms(total) = 0.42422E+00 rms(broyden)= 0.42419E+00 rms(prec ) = 0.44272E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4926 2.3061 1.0859 1.0859 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15612.88795423 -Hartree energ DENC = -21766.77088983 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 462.37651424 PAW double counting = 17283.58652888 -17139.04376136 entropy T*S EENTRO = 0.02709956 eigenvalues EBANDS = -2330.25325225 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.94810095 eV energy without entropy = -381.97520051 energy(sigma->0) = -381.95713414 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5681491E+00 (-0.5675438E-01) number of electron 183.9999932 magnetization augmentation part 6.1671649 magnetization Broyden mixing: rms(total) = 0.88459E-01 rms(broyden)= 0.88403E-01 rms(prec ) = 0.10902E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4276 2.2705 1.0531 1.0531 1.3335 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15612.88795423 -Hartree energ DENC = -21853.63812782 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.64060196 PAW double counting = 18994.96559738 -18850.74284574 entropy T*S EENTRO = 0.02374905 eigenvalues EBANDS = -2246.75858649 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.37995184 eV energy without entropy = -381.40370090 energy(sigma->0) = -381.38786820 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5392936E-01 (-0.1106155E-01) number of electron 183.9999933 magnetization augmentation part 6.1553896 magnetization Broyden mixing: rms(total) = 0.65823E-01 rms(broyden)= 0.65800E-01 rms(prec ) = 0.82500E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3904 2.2113 1.5940 1.1201 1.1201 0.9063 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15612.88795423 -Hartree energ DENC = -21876.86701490 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14112818 PAW double counting = 19013.65718089 -18869.37466187 entropy T*S EENTRO = 0.01960149 eigenvalues EBANDS = -2224.03191610 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.32602248 eV energy without entropy = -381.34562397 energy(sigma->0) = -381.33255631 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.3285595E-01 (-0.2072838E-02) number of electron 183.9999933 magnetization augmentation part 6.1592749 magnetization Broyden mixing: rms(total) = 0.38096E-01 rms(broyden)= 0.38080E-01 rms(prec ) = 0.55589E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4806 2.3075 2.3075 1.1089 1.1089 0.9825 1.0681 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15612.88795423 -Hartree energ DENC = -21894.56722789 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.40427435 PAW double counting = 19009.30054598 -18864.95165835 entropy T*S EENTRO = 0.01279582 eigenvalues EBANDS = -2206.62155626 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.29316653 eV energy without entropy = -381.30596236 energy(sigma->0) = -381.29743181 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.2529638E-01 (-0.3302543E-02) number of electron 183.9999933 magnetization augmentation part 6.1562348 magnetization Broyden mixing: rms(total) = 0.24642E-01 rms(broyden)= 0.24633E-01 rms(prec ) = 0.36882E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4741 2.6073 2.6073 1.1269 1.1269 0.9432 0.9536 0.9536 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15612.88795423 -Hartree energ DENC = -21919.56668463 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.82913358 PAW double counting = 19019.88409685 -18875.49148822 entropy T*S EENTRO = 0.01160553 eigenvalues EBANDS = -2182.06419307 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.26787015 eV energy without entropy = -381.27947568 energy(sigma->0) = -381.27173866 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.2349701E-02 (-0.1798746E-02) number of electron 183.9999933 magnetization augmentation part 6.1538137 magnetization Broyden mixing: rms(total) = 0.19574E-01 rms(broyden)= 0.19566E-01 rms(prec ) = 0.28176E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4543 2.6907 2.6907 1.0912 1.0912 0.9297 0.9297 1.1055 1.1055 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15612.88795423 -Hartree energ DENC = -21932.98686257 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.99440844 PAW double counting = 19002.38612824 -18857.97014314 entropy T*S EENTRO = 0.01159953 eigenvalues EBANDS = -2168.83031078 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.26552045 eV energy without entropy = -381.27711998 energy(sigma->0) = -381.26938696 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.6370560E-02 (-0.6942093E-03) number of electron 183.9999933 magnetization augmentation part 6.1517852 magnetization Broyden mixing: rms(total) = 0.12589E-01 rms(broyden)= 0.12582E-01 rms(prec ) = 0.19750E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5150 3.4383 2.4895 1.3499 1.3499 1.0777 1.0777 0.8947 0.9785 0.9785 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15612.88795423 -Hartree energ DENC = -21942.34222448 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 468.06909504 PAW double counting = 18981.01740740 -18836.59438142 entropy T*S EENTRO = 0.01160014 eigenvalues EBANDS = -2159.56304751 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.27189101 eV energy without entropy = -381.28349115 energy(sigma->0) = -381.27575772 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.6727900E-02 (-0.2509523E-03) number of electron 183.9999933 magnetization augmentation part 6.1509778 magnetization Broyden mixing: rms(total) = 0.87803E-02 rms(broyden)= 0.87788E-02 rms(prec ) = 0.13411E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6378 4.2250 2.5556 2.2089 1.0480 1.0480 1.1988 1.0687 1.0687 0.9326 1.0233 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15612.88795423 -Hartree energ DENC = -21952.87976753 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 468.16765852 PAW double counting = 18974.46292631 -18830.03271853 entropy T*S EENTRO = 0.01159704 eigenvalues EBANDS = -2149.13797454 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.27861891 eV energy without entropy = -381.29021595 energy(sigma->0) = -381.28248459 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.1265727E-01 (-0.5078139E-03) number of electron 183.9999933 magnetization augmentation part 6.1508267 magnetization Broyden mixing: rms(total) = 0.43691E-02 rms(broyden)= 0.43651E-02 rms(prec ) = 0.66313E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7772 5.9412 2.7040 2.3575 1.4024 1.0260 1.0260 1.1292 1.1292 0.9862 0.9862 0.8609 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15612.88795423 -Hartree energ DENC = -21963.06326428 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 468.22340402 PAW double counting = 18965.53001791 -18821.09677411 entropy T*S EENTRO = 0.01159630 eigenvalues EBANDS = -2139.02591583 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.29127618 eV energy without entropy = -381.30287248 energy(sigma->0) = -381.29514162 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.8262946E-02 (-0.2070665E-03) number of electron 183.9999933 magnetization augmentation part 6.1519123 magnetization Broyden mixing: rms(total) = 0.46744E-02 rms(broyden)= 0.46697E-02 rms(prec ) = 0.56000E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6790 5.9316 2.7172 2.4549 1.0049 1.0049 1.2016 1.2016 1.0830 1.0830 1.0472 0.7610 0.6570 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15612.88795423 -Hartree energ DENC = -21967.14213109 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 468.23038318 PAW double counting = 18961.20539327 -18816.76881244 entropy T*S EENTRO = 0.01159631 eigenvalues EBANDS = -2134.96562818 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.29953913 eV energy without entropy = -381.31113544 energy(sigma->0) = -381.30340457 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.3349035E-02 (-0.2067893E-04) number of electron 183.9999933 magnetization augmentation part 6.1513669 magnetization Broyden mixing: rms(total) = 0.36344E-02 rms(broyden)= 0.36337E-02 rms(prec ) = 0.44624E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7569 6.4809 2.9577 2.4194 1.1289 1.1289 1.2829 1.2829 1.2942 1.0732 1.0732 0.9332 0.9332 0.8505 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15612.88795423 -Hartree energ DENC = -21967.57969481 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 468.23163416 PAW double counting = 18967.40890214 -18822.97387972 entropy T*S EENTRO = 0.01159636 eigenvalues EBANDS = -2134.53110611 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.30288817 eV energy without entropy = -381.31448452 energy(sigma->0) = -381.30675362 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.6141562E-02 (-0.4147797E-04) number of electron 183.9999933 magnetization augmentation part 6.1513106 magnetization Broyden mixing: rms(total) = 0.20374E-02 rms(broyden)= 0.20367E-02 rms(prec ) = 0.26178E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8009 6.8758 3.2816 2.3711 2.3711 1.0433 1.0433 1.2383 1.2383 1.1065 1.1065 0.9824 0.8800 0.8800 0.7939 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15612.88795423 -Hartree energ DENC = -21968.47489821 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 468.22210454 PAW double counting = 18975.43709999 -18831.00109552 entropy T*S EENTRO = 0.01159641 eigenvalues EBANDS = -2133.63349676 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.30902973 eV energy without entropy = -381.32062614 energy(sigma->0) = -381.31289520 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.4182999E-02 (-0.2773999E-04) number of electron 183.9999933 magnetization augmentation part 6.1511105 magnetization Broyden mixing: rms(total) = 0.20333E-02 rms(broyden)= 0.20330E-02 rms(prec ) = 0.22784E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8397 7.2097 3.7666 2.4927 2.4927 1.0943 1.0943 1.1859 1.1859 1.1672 1.1672 1.0332 1.0332 0.8945 0.8887 0.8887 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15612.88795423 -Hartree energ DENC = -21968.81706947 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 468.21500678 PAW double counting = 18980.26460998 -18835.82822044 entropy T*S EENTRO = 0.01159652 eigenvalues EBANDS = -2133.28879592 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.31321273 eV energy without entropy = -381.32480924 energy(sigma->0) = -381.31707823 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1404533E-02 (-0.7818562E-05) number of electron 183.9999933 magnetization augmentation part 6.1508197 magnetization Broyden mixing: rms(total) = 0.13725E-02 rms(broyden)= 0.13720E-02 rms(prec ) = 0.15449E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8114 7.3799 3.8580 2.4217 2.4217 1.3373 1.3373 1.0411 1.0411 1.2388 1.2388 0.9537 0.9537 0.9289 0.9289 0.9505 0.9505 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15612.88795423 -Hartree energ DENC = -21969.00579389 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 468.21245389 PAW double counting = 18977.79450650 -18833.35853913 entropy T*S EENTRO = 0.01159653 eigenvalues EBANDS = -2133.09850097 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.31461726 eV energy without entropy = -381.32621379 energy(sigma->0) = -381.31848277 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 246 total energy-change (2. order) :-0.5108369E-03 (-0.1745549E-05) number of electron 183.9999933 magnetization augmentation part 6.1508596 magnetization Broyden mixing: rms(total) = 0.78843E-03 rms(broyden)= 0.78819E-03 rms(prec ) = 0.96071E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8617 7.7281 4.4503 2.4989 2.4989 1.4495 1.4495 1.0473 1.0473 1.3463 1.2464 1.2464 1.0074 1.0074 0.9310 0.9310 0.8817 0.8817 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15612.88795423 -Hartree energ DENC = -21969.12546169 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 468.21250586 PAW double counting = 18976.28216940 -18831.84640360 entropy T*S EENTRO = 0.01159649 eigenvalues EBANDS = -2132.97919438 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.31512810 eV energy without entropy = -381.32672458 energy(sigma->0) = -381.31899359 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 255 total energy-change (2. order) :-0.7664126E-03 (-0.3601823E-05) number of electron 183.9999933 magnetization augmentation part 6.1509622 magnetization Broyden mixing: rms(total) = 0.46679E-03 rms(broyden)= 0.46641E-03 rms(prec ) = 0.57715E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8672 7.9297 4.6622 2.5687 2.5687 1.4816 1.4816 1.6362 1.0447 1.0447 1.2450 1.2450 1.0320 1.0320 0.9953 0.9953 0.8655 0.8903 0.8903 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15612.88795423 -Hartree energ DENC = -21969.24417702 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 468.21169609 PAW double counting = 18976.01488874 -18831.57908174 entropy T*S EENTRO = 0.01159647 eigenvalues EBANDS = -2132.86047688 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.31589451 eV energy without entropy = -381.32749098 energy(sigma->0) = -381.31976000 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.3396384E-03 (-0.8453759E-06) number of electron 183.9999933 magnetization augmentation part 6.1509690 magnetization Broyden mixing: rms(total) = 0.26306E-03 rms(broyden)= 0.26295E-03 rms(prec ) = 0.34905E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9250 8.3326 5.2798 2.9324 2.5181 2.2429 1.4509 1.4509 1.0496 1.0496 1.1649 1.1649 1.2555 1.0148 1.0148 0.9680 0.9680 0.9266 0.9266 0.8641 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15612.88795423 -Hartree energ DENC = -21969.28632831 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 468.21189753 PAW double counting = 18975.76005458 -18831.32419640 entropy T*S EENTRO = 0.01159648 eigenvalues EBANDS = -2132.81891785 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.31623415 eV energy without entropy = -381.32783063 energy(sigma->0) = -381.32009964 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.2202153E-03 (-0.1046391E-05) number of electron 183.9999933 magnetization augmentation part 6.1510078 magnetization Broyden mixing: rms(total) = 0.18224E-03 rms(broyden)= 0.18213E-03 rms(prec ) = 0.23030E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9216 8.4485 5.5355 3.1067 2.3670 2.3670 1.4968 1.4968 1.0446 1.0446 1.3076 1.3076 1.1749 1.1749 1.0161 1.0161 0.9055 0.9055 0.9356 0.8907 0.8907 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15612.88795423 -Hartree energ DENC = -21969.30571747 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 468.21130641 PAW double counting = 18975.16201383 -18830.72609967 entropy T*S EENTRO = 0.01159649 eigenvalues EBANDS = -2132.79921376 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.31645436 eV energy without entropy = -381.32805085 energy(sigma->0) = -381.32031986 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.6707774E-04 (-0.1830248E-06) number of electron 183.9999933 magnetization augmentation part 6.1509909 magnetization Broyden mixing: rms(total) = 0.16544E-03 rms(broyden)= 0.16540E-03 rms(prec ) = 0.19604E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9444 8.5739 5.8536 3.3126 2.4729 2.4729 1.4871 1.4871 1.5433 1.5433 1.0471 1.0471 1.1487 1.1487 1.0011 1.0011 1.1169 0.9646 0.9646 0.8482 0.8992 0.8992 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15612.88795423 -Hartree energ DENC = -21969.32080083 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 468.21160009 PAW double counting = 18975.08798803 -18830.65213658 entropy T*S EENTRO = 0.01159648 eigenvalues EBANDS = -2132.78442845 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.31652144 eV energy without entropy = -381.32811792 energy(sigma->0) = -381.32038694 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.6638550E-04 (-0.2043176E-06) number of electron 183.9999933 magnetization augmentation part 6.1509757 magnetization Broyden mixing: rms(total) = 0.17399E-03 rms(broyden)= 0.17396E-03 rms(prec ) = 0.18797E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9695 8.6754 6.2121 3.8539 2.6385 2.4164 2.0065 1.4350 1.4350 1.0435 1.0435 1.3541 1.3541 1.1803 1.1803 1.0254 1.0254 0.9100 0.9100 0.9340 0.8755 0.9104 0.9104 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15612.88795423 -Hartree energ DENC = -21969.33252710 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 468.21161094 PAW double counting = 18975.40136667 -18830.96549257 entropy T*S EENTRO = 0.01159648 eigenvalues EBANDS = -2132.77280207 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.31658783 eV energy without entropy = -381.32818431 energy(sigma->0) = -381.32045332 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.2477671E-04 (-0.1619971E-06) number of electron 183.9999933 magnetization augmentation part 6.1509666 magnetization Broyden mixing: rms(total) = 0.14379E-03 rms(broyden)= 0.14374E-03 rms(prec ) = 0.15062E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9200 8.7361 6.1822 3.9272 2.6450 2.2497 2.2497 1.4690 1.4690 1.0436 1.0436 1.3065 1.3065 1.2219 1.2219 1.0191 1.0191 0.8957 0.8957 0.8945 0.8945 0.9232 0.8559 0.6904 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15612.88795423 -Hartree energ DENC = -21969.33556047 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 468.21158832 PAW double counting = 18975.78187747 -18831.34592697 entropy T*S EENTRO = 0.01159649 eigenvalues EBANDS = -2132.76984725 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.31661260 eV energy without entropy = -381.32820909 energy(sigma->0) = -381.32047810 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.6650091E-05 (-0.8156981E-07) number of electron 183.9999933 magnetization augmentation part 6.1509666 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15612.88795423 -Hartree energ DENC = -21969.33634125 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 468.21148773 PAW double counting = 18975.67612234 -18831.24014250 entropy T*S EENTRO = 0.01159648 eigenvalues EBANDS = -2132.76900187 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.31661925 eV energy without entropy = -381.32821574 energy(sigma->0) = -381.32048475 -------------------------------------------------------------------------------------------------------- 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 -57.5503 2 -57.3850 3 -57.9407 4 -57.5790 5 -57.1477 6 -57.9881 7 -93.0226 8 -93.4940 9 -92.9690 10 -92.7355 11 -92.7093 12 -93.1504 13 -93.5395 14 -93.1633 15 -92.8312 16 -92.8672 17 -79.3267 18 -79.6466 19 -80.4015 20 -80.2206 21 -79.6021 22 -79.8291 23 -80.4885 24 -80.2616 25 -71.8375 26 -72.1953 27 -72.1962 28 -71.9762 29 -72.4117 30 -72.2935 31 -41.6642 32 -41.5711 33 -43.3706 34 -41.1804 35 -41.1351 36 -41.2404 37 -41.7383 38 -41.7746 39 -41.7088 40 -44.7239 41 -44.6641 42 -39.6454 43 -39.6600 44 -39.7743 45 -39.6257 46 -39.6496 47 -39.7590 48 -42.8877 49 -42.9067 50 -43.0880 51 -43.6830 52 -41.6975 53 -41.6095 54 -43.6157 55 -41.2605 56 -42.1334 57 -41.5863 58 -41.7839 59 -41.8135 60 -41.7608 61 -44.8109 62 -44.7041 63 -39.9450 64 -39.8838 65 -39.8466 66 -39.8489 67 -39.7808 68 -39.8766 69 -43.1098 70 -43.1166 71 -43.0107 72 -43.0259 E-fermi : -4.5290 XC(G=0): -1.0169 alpha+bet : -0.5867 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.0442 2.00000 2 -24.9780 2.00000 3 -24.4900 2.00000 4 -24.4228 2.00000 5 -24.2111 2.00000 6 -24.0096 2.00000 7 -23.6985 2.00000 8 -23.4767 2.00000 9 -21.2983 2.00000 10 -20.6159 2.00000 11 -20.4119 2.00000 12 -20.3555 2.00000 13 -19.6015 2.00000 14 -19.5097 2.00000 15 -17.2472 2.00000 16 -17.1976 2.00000 17 -16.7576 2.00000 18 -16.6647 2.00000 19 -16.3836 2.00000 20 -16.2370 2.00000 21 -13.7592 2.00000 22 -13.5550 2.00000 23 -13.3843 2.00000 24 -13.1746 2.00000 25 -12.8303 2.00000 26 -12.8065 2.00000 27 -12.5592 2.00000 28 -12.4831 2.00000 29 -12.3791 2.00000 30 -12.1601 2.00000 31 -11.8913 2.00000 32 -11.7594 2.00000 33 -11.5380 2.00000 34 -11.5098 2.00000 35 -11.4151 2.00000 36 -11.2995 2.00000 37 -10.6100 2.00000 38 -10.4992 2.00000 39 -10.2106 2.00000 40 -10.1558 2.00000 41 -9.9828 2.00000 42 -9.8952 2.00000 43 -9.8463 2.00000 44 -9.7650 2.00000 45 -9.7459 2.00000 46 -9.6813 2.00000 47 -9.6259 2.00000 48 -9.5263 2.00000 49 -9.4255 2.00000 50 -9.3718 2.00000 51 -9.3264 2.00000 52 -9.2584 2.00000 53 -9.1412 2.00000 54 -9.0343 2.00000 55 -8.9809 2.00000 56 -8.8452 2.00000 57 -8.8284 2.00000 58 -8.6984 2.00000 59 -8.6093 2.00000 60 -8.5850 2.00000 61 -8.4838 2.00000 62 -8.3906 2.00000 63 -8.2049 2.00000 64 -8.1546 2.00000 65 -8.0557 2.00000 66 -8.0205 2.00000 67 -7.8815 2.00000 68 -7.8505 2.00000 69 -7.7645 2.00000 70 -7.7423 2.00000 71 -7.5140 2.00000 72 -7.4373 2.00000 73 -7.4035 2.00000 74 -7.3250 2.00000 75 -7.1941 2.00000 76 -7.1247 2.00000 77 -7.0006 2.00000 78 -6.9266 2.00000 79 -6.8943 2.00000 80 -6.7966 2.00000 81 -6.7452 2.00000 82 -6.7298 2.00000 83 -6.6747 2.00000 84 -6.5002 2.00000 85 -6.1245 2.00000 86 -6.0746 2.00000 87 -5.8909 2.00000 88 -5.8130 2.00000 89 -5.5672 2.00000 90 -5.3435 2.00000 91 -5.2927 2.00000 92 -4.6974 2.00000 93 -0.8150 -0.00000 94 -0.7418 -0.00000 95 -0.4355 -0.00000 96 -0.2742 -0.00000 97 -0.1817 -0.00000 98 -0.0911 -0.00000 99 -0.0252 -0.00000 100 0.0363 -0.00000 101 0.1750 -0.00000 102 0.2405 -0.00000 103 0.2856 -0.00000 104 0.3477 -0.00000 105 0.3815 -0.00000 106 0.4204 -0.00000 107 0.5294 -0.00000 108 0.5620 -0.00000 109 0.5966 -0.00000 110 0.6360 -0.00000 111 0.6680 -0.00000 112 0.6825 -0.00000 113 0.7221 -0.00000 114 0.7284 -0.00000 115 0.7606 -0.00000 116 0.7999 0.00000 117 0.8019 0.00000 118 0.8460 0.00000 119 0.8715 0.00000 120 0.8958 0.00000 121 0.9136 0.00000 122 0.9475 0.00000 123 0.9749 0.00000 124 1.0659 0.00000 125 1.0784 0.00000 126 1.0914 0.00000 127 1.1163 0.00000 128 1.1521 0.00000 129 1.1609 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 10.178 13.534 0.001 0.003 -0.001 -0.004 -0.010 0.004 13.534 17.995 0.002 0.004 -0.002 -0.006 -0.014 0.005 0.001 0.002 -4.314 0.001 -0.003 8.443 -0.003 0.005 0.003 0.004 0.001 -4.312 0.001 -0.003 8.438 -0.002 -0.001 -0.002 -0.003 0.001 -4.308 0.005 -0.002 8.431 -0.004 -0.006 8.443 -0.003 0.005 -18.656 0.005 -0.009 -0.010 -0.014 -0.003 8.438 -0.002 0.005 -18.647 0.003 0.004 0.005 0.005 -0.002 8.431 -0.009 0.003 -18.634 total augmentation occupancy for first ion, spin component: 1 7.236 -3.064 0.101 0.203 -0.038 0.015 0.031 -0.006 -3.064 1.325 -0.076 -0.160 0.037 -0.008 -0.018 0.004 0.101 -0.076 1.590 -0.000 -0.004 0.137 -0.003 0.005 0.203 -0.160 -0.000 1.586 0.001 -0.003 0.131 -0.002 -0.038 0.037 -0.004 0.001 1.599 0.005 -0.002 0.124 0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001 0.031 -0.018 -0.003 0.131 -0.002 -0.000 0.011 -0.000 -0.006 0.004 0.005 -0.002 0.124 0.001 -0.000 0.010 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 12.76275 12.76275 12.76275 Ewald 4855.13812 4805.82736 5951.90974 766.92984 -464.37241 1219.69255 Hartree 6779.78281 6958.05021 8231.50666 660.67739 -394.71704 1148.53616 E(xc) -724.30379 -725.05922 -724.69029 0.29698 -0.26503 0.21323 Local -13623.49684-13754.80655-16151.97091 -1421.58336 835.92977 -2368.82792 n-local -65.73314 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-.315E+02 0.156E-12 -.284E-13 -.327E-12 -.403E+02 0.595E+02 0.315E+02 0.823E-03 0.250E-03 -.514E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.69448 10.50755 5.08639 -0.015150 0.008111 0.001029 8.25346 7.90428 4.35348 -0.004543 0.003102 -0.005086 4.34751 9.08349 3.60512 -0.007753 -0.000622 -0.003064 19.11151 12.80853 7.10413 0.100695 -0.014207 -0.065425 16.21639 11.65512 7.12250 2.626371 0.493439 1.808075 17.61314 15.55031 7.10189 0.003109 0.018629 -0.007322 8.31276 9.76825 4.45865 0.023769 0.011711 0.017315 5.29332 10.67804 3.87184 0.003200 0.000462 -0.008629 11.05610 10.75174 5.59960 0.068520 -0.039448 -0.029623 13.73126 9.46316 5.61124 -0.602350 -0.037086 -0.425651 11.48687 8.40995 7.46606 0.032898 0.039712 -0.085340 17.92658 11.53190 6.38562 -0.017691 0.176742 0.428971 19.04039 14.54123 6.43121 0.022971 -0.032999 0.041289 18.83601 8.47942 6.33084 -0.001943 0.020296 -0.028217 16.88923 6.45148 5.27496 0.015114 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-0.014230 -0.020391 20.13326 12.43208 6.91729 0.033429 0.036901 -0.000220 18.22765 12.54458 4.41342 0.006153 0.031847 -0.010724 16.21930 11.45526 8.20294 0.250842 0.142223 0.196860 15.55402 10.91498 6.64501 2.777476 -0.678023 1.067825 15.78115 12.65418 6.95839 0.157290 0.067285 0.061510 17.59075 16.55907 6.66132 -0.002756 0.000207 -0.001825 17.67508 15.66078 8.19586 -0.000779 -0.001709 0.003653 16.65128 15.06694 6.87390 -0.004008 0.001889 0.003222 19.15232 15.07413 4.20510 0.001525 0.003494 -0.007074 20.47964 16.06941 7.33557 -0.001536 0.000922 -0.002928 19.18239 8.37806 4.87990 -0.000253 -0.001023 0.000897 20.01132 8.07167 7.15264 0.004846 -0.000684 0.013343 15.63615 5.81084 5.76835 0.013022 0.004645 -0.002272 16.64454 7.30856 4.08134 -0.000621 0.010671 0.004880 15.62073 8.35741 8.29297 0.081353 -0.032435 0.096068 16.21965 5.98160 8.37580 0.010469 -0.006904 0.021307 17.98969 8.71648 9.72889 -0.007595 0.017629 0.017326 18.60255 7.16245 9.70080 0.026512 -0.012758 0.027380 18.67935 5.41862 4.05237 -0.003902 0.001043 -0.003471 18.22743 4.44207 5.33483 -0.012431 0.001719 -0.013073 ----------------------------------------------------------------------------------- total drift: 0.021031 -0.011819 -0.008852 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -381.3166192531 eV energy without entropy= -381.3282157362 energy(sigma->0) = -381.32048475 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.671 1.491 0.013 2.176 2 0.672 1.505 0.017 2.194 3 0.672 1.504 0.017 2.193 4 0.672 1.492 0.013 2.178 5 0.684 1.533 0.018 2.235 6 0.672 1.504 0.017 2.193 7 0.667 0.959 0.333 1.959 8 0.672 0.958 0.317 1.947 9 0.677 0.960 0.266 1.903 10 0.678 0.988 0.239 1.906 11 0.679 0.981 0.235 1.895 12 0.665 0.959 0.337 1.961 13 0.672 0.959 0.318 1.949 14 0.674 0.967 0.275 1.915 15 0.679 0.980 0.236 1.895 16 0.681 0.981 0.236 1.897 17 1.244 2.949 0.010 4.203 18 1.236 2.970 0.005 4.211 19 1.241 2.953 0.010 4.205 20 1.245 2.944 0.010 4.199 21 1.243 2.950 0.010 4.204 22 1.234 2.977 0.005 4.216 23 1.242 2.953 0.010 4.205 24 1.245 2.943 0.010 4.199 25 0.973 2.196 0.006 3.175 26 0.964 2.234 0.014 3.211 27 0.976 2.260 0.016 3.251 28 0.975 2.195 0.006 3.175 29 0.963 2.237 0.014 3.215 30 0.964 2.233 0.014 3.210 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 33 0.148 0.006 0.000 0.154 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 0.161 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 0.155 0.006 0.000 0.161 42 0.151 0.001 0.000 0.152 43 0.152 0.001 0.000 0.153 44 0.151 0.001 0.000 0.152 45 0.152 0.001 0.000 0.152 46 0.152 0.001 0.000 0.153 47 0.152 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 0.160 0.004 0.000 0.164 51 0.160 0.005 0.000 0.166 52 0.159 0.002 0.000 0.162 53 0.158 0.002 0.000 0.161 54 0.148 0.006 0.000 0.154 55 0.162 0.002 0.000 0.164 56 0.160 0.004 0.000 0.164 57 0.163 0.002 0.000 0.165 58 0.161 0.002 0.000 0.164 59 0.161 0.002 0.000 0.164 60 0.161 0.002 0.000 0.163 61 0.154 0.006 0.000 0.160 62 0.155 0.006 0.000 0.161 63 0.152 0.001 0.000 0.152 64 0.153 0.001 0.000 0.153 65 0.152 0.001 0.000 0.152 66 0.151 0.001 0.000 0.152 67 0.152 0.001 0.000 0.152 68 0.152 0.001 0.000 0.152 69 0.161 0.004 0.000 0.165 70 0.161 0.004 0.000 0.165 71 0.161 0.004 0.000 0.165 72 0.161 0.004 0.000 0.165 -------------------------------------------------- tot 33.12 55.83 3.03 91.99 total amount of memory used by VASP MPI-rank0 563026. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7994. kBytes fftplans : 111241. kBytes grid : 300664. kBytes one-center: 221. kBytes wavefun : 112906. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 681.705 User time (sec): 617.134 System time (sec): 64.571 Elapsed time (sec): 683.883 Maximum memory used (kb): 1292940. Average memory used (kb): N/A Minor page faults: 371911 Major page faults: 0 Voluntary context switches: 12119