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 12:57:42 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 0.224 0.524 0.342- 31 1.11 32 1.11 8 1.87 7 1.87 2 0.276 0.395 0.293- 36 1.08 34 1.09 35 1.10 7 1.82 3 0.145 0.454 0.242- 37 1.10 38 1.11 39 1.11 8 1.88 4 0.637 0.663 0.475- 52 1.19 13 1.73 12 2.03 5 0.547 0.585 0.498- 55 0.91 56 0.98 57 1.03 12 1.87 6 0.587 0.777 0.472- 58 1.06 60 1.07 59 1.09 13 1.64 7 0.277 0.486 0.301- 17 1.64 18 1.71 2 1.82 1 1.87 8 0.177 0.534 0.260- 19 1.68 20 1.68 1 1.87 3 1.88 9 0.373 0.543 0.378- 43 1.33 18 1.68 25 1.68 10 0.459 0.478 0.358- 45 1.16 27 1.39 44 1.44 25 1.83 11 0.382 0.417 0.502- 46 1.53 47 1.57 26 1.77 25 1.96 12 0.604 0.578 0.445- 22 1.62 21 1.77 5 1.87 4 2.03 13 0.630 0.740 0.423- 24 1.58 6 1.64 23 1.71 4 1.73 14 0.628 0.417 0.420- 64 1.48 63 1.50 22 1.71 28 1.74 15 0.563 0.324 0.351- 65 1.45 66 1.51 28 1.67 30 1.69 16 0.558 0.371 0.546- 67 1.44 68 1.50 29 1.71 28 1.75 17 0.290 0.520 0.205- 33 0.96 7 1.64 18 0.323 0.508 0.363- 9 1.68 7 1.71 19 0.201 0.560 0.165- 40 0.95 8 1.68 20 0.141 0.595 0.286- 41 0.95 8 1.68 21 0.599 0.586 0.327- 54 0.89 12 1.77 22 0.617 0.500 0.437- 12 1.62 14 1.71 23 0.633 0.712 0.316- 61 0.96 13 1.71 24 0.679 0.763 0.443- 62 1.06 13 1.58 25 0.404 0.477 0.410- 9 1.68 10 1.83 11 1.96 26 0.354 0.463 0.586- 49 1.05 48 1.09 11 1.77 27 0.466 0.542 0.387- 51 0.57 50 1.19 10 1.39 28 0.579 0.371 0.437- 15 1.67 14 1.74 16 1.75 29 0.593 0.386 0.633- 70 0.98 69 1.05 16 1.71 30 0.597 0.262 0.314- 72 1.01 71 1.02 15 1.69 31 0.211 0.497 0.400- 1 1.11 32 0.231 0.576 0.365- 1 1.11 33 0.266 0.541 0.172- 17 0.96 34 0.271 0.372 0.358- 2 1.09 35 0.308 0.377 0.266- 2 1.10 36 0.250 0.377 0.249- 2 1.08 37 0.119 0.459 0.191- 3 1.10 38 0.130 0.436 0.305- 3 1.11 39 0.169 0.415 0.219- 3 1.11 40 0.184 0.583 0.122- 19 0.95 41 0.113 0.583 0.314- 20 0.95 42 0.390 0.580 0.277- 43 0.369 0.594 0.436- 9 1.33 44 0.477 0.425 0.412- 10 1.44 45 0.456 0.461 0.284- 10 1.16 46 0.350 0.366 0.460- 11 1.53 47 0.427 0.386 0.536- 11 1.57 48 0.319 0.473 0.570- 26 1.09 49 0.376 0.488 0.629- 26 1.05 50 0.485 0.552 0.318- 27 1.19 51 0.454 0.558 0.407- 27 0.57 52 0.631 0.642 0.548- 4 1.19 53 0.670 0.614 0.443- 54 0.606 0.625 0.303- 21 0.89 55 0.540 0.572 0.554- 5 0.91 56 0.543 0.550 0.453- 5 0.98 57 0.537 0.633 0.486- 5 1.03 58 0.588 0.824 0.441- 6 1.06 59 0.589 0.782 0.544- 6 1.09 60 0.558 0.749 0.455- 6 1.07 61 0.637 0.753 0.284- 23 0.96 62 0.682 0.806 0.485- 24 1.06 63 0.639 0.420 0.322- 14 1.50 64 0.667 0.399 0.474- 14 1.48 65 0.522 0.294 0.384- 15 1.45 66 0.554 0.367 0.271- 15 1.51 67 0.521 0.417 0.550- 16 1.44 68 0.541 0.301 0.555- 16 1.50 69 0.599 0.436 0.649- 29 1.05 70 0.619 0.358 0.643- 29 0.98 71 0.621 0.272 0.268- 30 1.02 72 0.605 0.223 0.353- 30 1.01 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | The distance between some ions is very small. Please check the | | nearest-neighbor list in the OUTCAR file. | | I HOPE YOU KNOW WHAT YOU ARE DOING! | | | ----------------------------------------------------------------------------- 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) 0.223907380 0.524420300 0.341596090 0.275985580 0.395420210 0.292977050 0.145458610 0.454114450 0.241660690 0.637086150 0.663053280 0.474764510 0.547322470 0.584812520 0.497820300 0.587180630 0.776545240 0.472229270 0.277277790 0.486432890 0.301113520 0.177037050 0.534019600 0.260221780 0.373046030 0.543344470 0.377757540 0.459224510 0.477589350 0.357658210 0.381569610 0.416844280 0.501909800 0.603644460 0.577949980 0.444556680 0.629662490 0.739905270 0.423267870 0.627830930 0.416762770 0.420146690 0.562915560 0.323503870 0.351421000 0.557669760 0.370691940 0.545538200 0.289847200 0.520031140 0.204547010 0.322748740 0.508430820 0.363002520 0.201406170 0.560101310 0.165349300 0.140506750 0.594991960 0.286086200 0.598858620 0.586079010 0.327121030 0.616957070 0.499758660 0.436971720 0.632519900 0.712278040 0.315804840 0.678931450 0.763138470 0.443044250 0.404199940 0.477483460 0.409630030 0.353913460 0.463397110 0.585876990 0.466349510 0.542455070 0.386767310 0.579328340 0.371164650 0.436890500 0.592929740 0.386141040 0.632562180 0.596821300 0.261786390 0.314200130 0.211337840 0.496605110 0.400076880 0.231238400 0.576100120 0.364594150 0.266224910 0.541412820 0.171940530 0.271206120 0.371869040 0.357646590 0.307742910 0.377133020 0.266403900 0.250190390 0.377355710 0.248713920 0.118848730 0.459094240 0.191299320 0.130430380 0.436145630 0.304518050 0.168696970 0.414730370 0.218708670 0.183854710 0.583095130 0.121984090 0.113283550 0.582827950 0.313959240 0.389599970 0.580152210 0.276982060 0.369198000 0.593545200 0.435618900 0.477177380 0.425037590 0.412121330 0.456329630 0.461182530 0.283982870 0.350277880 0.365804570 0.459614480 0.426588030 0.386339470 0.535848970 0.319123350 0.472513440 0.569932900 0.375922580 0.487696790 0.629476630 0.485308310 0.551977590 0.318143840 0.453831390 0.557914200 0.407103410 0.630624470 0.642491190 0.548364020 0.670481120 0.613659310 0.442868450 0.605523210 0.625494490 0.302583730 0.540495120 0.572337470 0.554246250 0.542882480 0.549536480 0.452945550 0.537243680 0.633043920 0.486400460 0.588187750 0.824354780 0.441126960 0.589220280 0.781667070 0.544456500 0.557787200 0.749386930 0.455289690 0.637404590 0.753423470 0.284204910 0.681962970 0.805566330 0.485094720 0.638837860 0.419620840 0.322495990 0.667431540 0.399179710 0.474493820 0.522059350 0.293782830 0.384151460 0.553614020 0.366656220 0.271086370 0.520677600 0.416529110 0.550119480 0.540617840 0.300625010 0.554914630 0.598953110 0.436091980 0.649282190 0.619020500 0.358016410 0.643178360 0.620761520 0.271753680 0.268241260 0.605343010 0.222905490 0.353099330 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) 0.22390738 0.52442030 0.34159609 0.27598558 0.39542021 0.29297705 0.14545861 0.45411445 0.24166069 0.63708615 0.66305328 0.47476451 0.54732247 0.58481252 0.49782030 0.58718063 0.77654524 0.47222927 0.27727779 0.48643289 0.30111352 0.17703705 0.53401960 0.26022178 0.37304603 0.54334447 0.37775754 0.45922451 0.47758935 0.35765821 0.38156961 0.41684428 0.50190980 0.60364446 0.57794998 0.44455668 0.62966249 0.73990527 0.42326787 0.62783093 0.41676277 0.42014669 0.56291556 0.32350387 0.35142100 0.55766976 0.37069194 0.54553820 0.28984720 0.52003114 0.20454701 0.32274874 0.50843082 0.36300252 0.20140617 0.56010131 0.16534930 0.14050675 0.59499196 0.28608620 0.59885862 0.58607901 0.32712103 0.61695707 0.49975866 0.43697172 0.63251990 0.71227804 0.31580484 0.67893145 0.76313847 0.44304425 0.40419994 0.47748346 0.40963003 0.35391346 0.46339711 0.58587699 0.46634951 0.54245507 0.38676731 0.57932834 0.37116465 0.43689050 0.59292974 0.38614104 0.63256218 0.59682130 0.26178639 0.31420013 0.21133784 0.49660511 0.40007688 0.23123840 0.57610012 0.36459415 0.26622491 0.54141282 0.17194053 0.27120612 0.37186904 0.35764659 0.30774291 0.37713302 0.26640390 0.25019039 0.37735571 0.24871392 0.11884873 0.45909424 0.19129932 0.13043038 0.43614563 0.30451805 0.16869697 0.41473037 0.21870867 0.18385471 0.58309513 0.12198409 0.11328355 0.58282795 0.31395924 0.38959997 0.58015221 0.27698206 0.36919800 0.59354520 0.43561890 0.47717738 0.42503759 0.41212133 0.45632963 0.46118253 0.28398287 0.35027788 0.36580457 0.45961448 0.42658803 0.38633947 0.53584897 0.31912335 0.47251344 0.56993290 0.37592258 0.48769679 0.62947663 0.48530831 0.55197759 0.31814384 0.45383139 0.55791420 0.40710341 0.63062447 0.64249119 0.54836402 0.67048112 0.61365931 0.44286845 0.60552321 0.62549449 0.30258373 0.54049512 0.57233747 0.55424625 0.54288248 0.54953648 0.45294555 0.53724368 0.63304392 0.48640046 0.58818775 0.82435478 0.44112696 0.58922028 0.78166707 0.54445650 0.55778720 0.74938693 0.45528969 0.63740459 0.75342347 0.28420491 0.68196297 0.80556633 0.48509472 0.63883786 0.41962084 0.32249599 0.66743154 0.39917971 0.47449382 0.52205935 0.29378283 0.38415146 0.55361402 0.36665622 0.27108637 0.52067760 0.41652911 0.55011948 0.54061784 0.30062501 0.55491463 0.59895311 0.43609198 0.64928219 0.61902050 0.35801641 0.64317836 0.62076152 0.27175368 0.26824126 0.60534301 0.22290549 0.35309933 position of ions in cartesian coordinates (Angst): 6.71722140 10.48840600 5.12394135 8.27956740 7.90840420 4.39465575 4.36375830 9.08228900 3.62491035 19.11258450 13.26106560 7.12146765 16.41967410 11.69625040 7.46730450 17.61541890 15.53090480 7.08343905 8.31833370 9.72865780 4.51670280 5.31111150 10.68039200 3.90332670 11.19138090 10.86688940 5.66636310 13.77673530 9.55178700 5.36487315 11.44708830 8.33688560 7.52864700 18.10933380 11.55899960 6.66835020 18.88987470 14.79810540 6.34901805 18.83492790 8.33525540 6.30220035 16.88746680 6.47007740 5.27131500 16.73009280 7.41383880 8.18307300 8.69541600 10.40062280 3.06820515 9.68246220 10.16861640 5.44503780 6.04218510 11.20202620 2.48023950 4.21520250 11.89983920 4.29129300 17.96575860 11.72158020 4.90681545 18.50871210 9.99517320 6.55457580 18.97559700 14.24556080 4.73707260 20.36794350 15.26276940 6.64566375 12.12599820 9.54966920 6.14445045 10.61740380 9.26794220 8.78815485 13.99048530 10.84910140 5.80150965 17.37985020 7.42329300 6.55335750 17.78789220 7.72282080 9.48843270 17.90463900 5.23572780 4.71300195 6.34013520 9.93210220 6.00115320 6.93715200 11.52200240 5.46891225 7.98674730 10.82825640 2.57910795 8.13618360 7.43738080 5.36469885 9.23228730 7.54266040 3.99605850 7.50571170 7.54711420 3.73070880 3.56546190 9.18188480 2.86948980 3.91291140 8.72291260 4.56777075 5.06090910 8.29460740 3.28063005 5.51564130 11.66190260 1.82976135 3.39850650 11.65655900 4.70938860 11.68799910 11.60304420 4.15473090 11.07594000 11.87090400 6.53428350 14.31532140 8.50075180 6.18181995 13.68988890 9.22365060 4.25974305 10.50833640 7.31609140 6.89421720 12.79764090 7.72678940 8.03773455 9.57370050 9.45026880 8.54899350 11.27767740 9.75393580 9.44214945 14.55924930 11.03955180 4.77215760 13.61494170 11.15828400 6.10655115 18.91873410 12.84982380 8.22546030 20.11443360 12.27318620 6.64302675 18.16569630 12.50988980 4.53875595 16.21485360 11.44674940 8.31369375 16.28647440 10.99072960 6.79418325 16.11731040 12.66087840 7.29600690 17.64563250 16.48709560 6.61690440 17.67660840 15.63334140 8.16684750 16.73361600 14.98773860 6.82934535 19.12213770 15.06846940 4.26307365 20.45888910 16.11132660 7.27642080 19.16513580 8.39241680 4.83743985 20.02294620 7.98359420 7.11740730 15.66178050 5.87565660 5.76227190 16.60842060 7.33312440 4.06629555 15.62032800 8.33058220 8.25179220 16.21853520 6.01250020 8.32371945 17.96859330 8.72183960 9.73923285 18.57061500 7.16032820 9.64767540 18.62284560 5.43507360 4.02361890 18.16029030 4.45810980 5.29648995 -------------------------------------------------------------------------------------------------------- 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 563024. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7992. kBytes fftplans : 111241. kBytes grid : 300664. kBytes one-center: 221. kBytes wavefun : 112906. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 97 NGY = 65 NGZ = 49 (NGX =300 NGY =196 NGZ =160) gives a total of 308945 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 184.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2397 Maximum index for augmentation-charges 1422 (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) : 0.1505125E+04 (-0.4452857E+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 = 15779.59564048 -Hartree energ DENC = -21216.59844921 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 426.57233539 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01985602 eigenvalues EBANDS = -1130.31421829 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1505.12511657 eV energy without entropy = 1505.10526054 energy(sigma->0) = 1505.11849789 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 426 total energy-change (2. order) :-0.1240903E+04 (-0.1167054E+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 = 15779.59564048 -Hartree energ DENC = -21216.59844921 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 426.57233539 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.01265068 eigenvalues EBANDS = -2371.18484204 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 264.22198612 eV energy without entropy = 264.23463680 energy(sigma->0) = 264.22620301 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.5982060E+03 (-0.5923583E+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 = 15779.59564048 -Hartree energ DENC = -21216.59844921 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 426.57233539 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2969.41513391 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -333.98405927 eV energy without entropy = -333.99565508 energy(sigma->0) = -333.98792454 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7821614E+02 (-0.7774570E+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 = 15779.59564048 -Hartree energ DENC = -21216.59844921 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 426.57233539 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02556124 eigenvalues EBANDS = -3047.64523764 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.20019756 eV energy without entropy = -412.22575880 energy(sigma->0) = -412.20871798 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.1910003E+01 (-0.1904040E+01) number of electron 184.0000063 magnetization augmentation part 8.5185374 magnetization Broyden mixing: rms(total) = 0.46828E+01 rms(broyden)= 0.46797E+01 rms(prec ) = 0.48535E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15779.59564048 -Hartree energ DENC = -21216.59844921 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 426.57233539 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02554611 eigenvalues EBANDS = -3049.55522521 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.11020027 eV energy without entropy = -414.13574638 energy(sigma->0) = -414.11871564 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.5477785E+02 (-0.1647410E+02) number of electron 184.0000051 magnetization augmentation part 6.5126041 magnetization Broyden mixing: rms(total) = 0.23237E+01 rms(broyden)= 0.23229E+01 rms(prec ) = 0.23625E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1499 1.1499 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15779.59564048 -Hartree energ DENC = -21678.24263613 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 452.98505188 PAW double counting = 10552.12629867 -10407.22632357 entropy T*S EENTRO = 0.02625223 eigenvalues EBANDS = -2553.83833625 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -359.33234709 eV energy without entropy = -359.35859933 energy(sigma->0) = -359.34109784 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.3973446E+01 (-0.1753701E+01) number of electron 184.0000047 magnetization augmentation part 6.1740895 magnetization Broyden mixing: rms(total) = 0.11139E+01 rms(broyden)= 0.11134E+01 rms(prec ) = 0.11399E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2423 1.2423 1.2423 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15779.59564048 -Hartree energ DENC = -21829.77843363 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.37971938 PAW double counting = 16240.25829268 -16096.31533306 entropy T*S EENTRO = 0.02584055 eigenvalues EBANDS = -2405.76633288 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -355.35890090 eV energy without entropy = -355.38474144 energy(sigma->0) = -355.36751441 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1554117E+01 (-0.2369436E+00) number of electron 184.0000047 magnetization augmentation part 6.2667283 magnetization Broyden mixing: rms(total) = 0.49329E+00 rms(broyden)= 0.49324E+00 rms(prec ) = 0.51334E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4778 2.2691 1.0822 1.0822 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15779.59564048 -Hartree energ DENC = -21900.72775981 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.00755229 PAW double counting = 18550.94477634 -18407.29094368 entropy T*S EENTRO = 0.01225814 eigenvalues EBANDS = -2336.58801286 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -353.80478351 eV energy without entropy = -353.81704165 energy(sigma->0) = -353.80886956 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.7038466E+00 (-0.9198025E-01) number of electron 184.0000047 magnetization augmentation part 6.2332752 magnetization Broyden mixing: rms(total) = 0.10809E+00 rms(broyden)= 0.10802E+00 rms(prec ) = 0.12892E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4000 2.2637 1.0424 1.0424 1.2512 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15779.59564048 -Hartree energ DENC = -21996.44068357 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 469.59865067 PAW double counting = 20665.50134860 -20522.25752506 entropy T*S EENTRO = 0.01404948 eigenvalues EBANDS = -2244.35412315 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -353.10093696 eV energy without entropy = -353.11498644 energy(sigma->0) = -353.10562012 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.6844452E-01 (-0.1324192E-01) number of electron 184.0000047 magnetization augmentation part 6.2263154 magnetization Broyden mixing: rms(total) = 0.77555E-01 rms(broyden)= 0.77534E-01 rms(prec ) = 0.95100E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3980 2.1839 0.9073 1.1238 1.1238 1.6512 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15779.59564048 -Hartree energ DENC = -22019.52804306 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 470.08285869 PAW double counting = 20743.31730506 -20599.99790558 entropy T*S EENTRO = 0.01816130 eigenvalues EBANDS = -2221.76221492 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -353.03249244 eV energy without entropy = -353.05065374 energy(sigma->0) = -353.03854620 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.4428383E-01 (-0.3639700E-02) number of electron 184.0000047 magnetization augmentation part 6.2269787 magnetization Broyden mixing: rms(total) = 0.39367E-01 rms(broyden)= 0.39354E-01 rms(prec ) = 0.57797E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4356 2.2608 2.2608 0.9545 0.9545 1.0914 1.0914 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15779.59564048 -Hartree energ DENC = -22040.90522361 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 470.41745877 PAW double counting = 20782.62687595 -20639.22406903 entropy T*S EENTRO = 0.01983595 eigenvalues EBANDS = -2200.76043272 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -352.98820861 eV energy without entropy = -353.00804457 energy(sigma->0) = -352.99482060 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.2353986E-01 (-0.1549234E-02) number of electron 184.0000047 magnetization augmentation part 6.2221306 magnetization Broyden mixing: rms(total) = 0.24204E-01 rms(broyden)= 0.24200E-01 rms(prec ) = 0.39631E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5281 2.7523 2.5637 1.1794 1.1794 0.9504 1.0359 1.0359 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15779.59564048 -Hartree energ DENC = -22060.91130004 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 470.74241623 PAW double counting = 20789.53975337 -20646.09652257 entropy T*S EENTRO = 0.02291505 eigenvalues EBANDS = -2181.09927686 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -352.96466875 eV energy without entropy = -352.98758379 energy(sigma->0) = -352.97230710 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.5591753E-02 (-0.2497442E-02) number of electron 184.0000047 magnetization augmentation part 6.2182214 magnetization Broyden mixing: rms(total) = 0.17534E-01 rms(broyden)= 0.17524E-01 rms(prec ) = 0.25923E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5011 2.8913 2.5700 1.2345 1.2345 1.0787 1.0787 1.0648 0.8565 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15779.59564048 -Hartree energ DENC = -22083.75795974 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 471.02726471 PAW double counting = 20769.25000285 -20625.76630015 entropy T*S EENTRO = 0.02404042 eigenvalues EBANDS = -2158.57347116 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -352.95907700 eV energy without entropy = -352.98311742 energy(sigma->0) = -352.96709047 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1102709E-01 (-0.1263888E-02) number of electron 184.0000047 magnetization augmentation part 6.2198176 magnetization Broyden mixing: rms(total) = 0.12851E-01 rms(broyden)= 0.12842E-01 rms(prec ) = 0.18927E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5077 3.4247 2.4858 1.2621 1.2621 1.0685 1.0685 1.0731 1.0731 0.8516 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15779.59564048 -Hartree energ DENC = -22093.35981170 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 471.08293969 PAW double counting = 20746.00000181 -20602.50633396 entropy T*S EENTRO = 0.02303655 eigenvalues EBANDS = -2149.04728253 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -352.97010408 eV energy without entropy = -352.99314063 energy(sigma->0) = -352.97778293 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7196716E-02 (-0.4576665E-03) number of electron 184.0000047 magnetization augmentation part 6.2189711 magnetization Broyden mixing: rms(total) = 0.82593E-02 rms(broyden)= 0.82543E-02 rms(prec ) = 0.12592E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6156 4.5949 2.4571 2.0927 1.1520 1.1520 1.0080 1.0080 0.9942 0.8818 0.8151 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15779.59564048 -Hartree energ DENC = -22101.37046849 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 471.14989388 PAW double counting = 20737.65334356 -20594.15202710 entropy T*S EENTRO = 0.02381075 eigenvalues EBANDS = -2141.11919947 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -352.97730080 eV energy without entropy = -353.00111154 energy(sigma->0) = -352.98523771 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.9372465E-02 (-0.3069972E-03) number of electron 184.0000047 magnetization augmentation part 6.2179108 magnetization Broyden mixing: rms(total) = 0.54257E-02 rms(broyden)= 0.54227E-02 rms(prec ) = 0.77953E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6878 5.4367 2.5511 2.3884 1.1209 1.1209 1.1763 1.0392 1.0392 0.9632 0.9632 0.7670 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15779.59564048 -Hartree energ DENC = -22109.43631665 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 471.20532333 PAW double counting = 20730.72495487 -20587.22075350 entropy T*S EENTRO = 0.02379775 eigenvalues EBANDS = -2133.12102514 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -352.98667326 eV energy without entropy = -353.01047102 energy(sigma->0) = -352.99460585 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.1028909E-01 (-0.1533347E-03) number of electron 184.0000047 magnetization augmentation part 6.2172231 magnetization Broyden mixing: rms(total) = 0.49782E-02 rms(broyden)= 0.49754E-02 rms(prec ) = 0.61981E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7043 6.0072 2.7300 2.3977 1.5127 1.2246 1.2246 0.9581 0.9581 0.9566 0.9566 0.7628 0.7628 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15779.59564048 -Hartree energ DENC = -22112.83764541 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 471.21074695 PAW double counting = 20731.51341814 -20588.01055299 entropy T*S EENTRO = 0.02374338 eigenvalues EBANDS = -2129.73401850 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -352.99696235 eV energy without entropy = -353.02070573 energy(sigma->0) = -353.00487681 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.7883966E-02 (-0.4227264E-04) number of electron 184.0000047 magnetization augmentation part 6.2172235 magnetization Broyden mixing: rms(total) = 0.35185E-02 rms(broyden)= 0.35178E-02 rms(prec ) = 0.43278E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7740 6.5691 3.0384 2.4373 2.0020 1.3071 1.0450 1.0450 1.0908 1.0908 0.8847 0.8847 0.8335 0.8335 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15779.59564048 -Hartree energ DENC = -22114.24477759 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 471.20198148 PAW double counting = 20737.26889155 -20593.76492511 entropy T*S EENTRO = 0.02382648 eigenvalues EBANDS = -2128.32718920 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -353.00484632 eV energy without entropy = -353.02867279 energy(sigma->0) = -353.01278848 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.6857221E-02 (-0.5971169E-04) number of electron 184.0000047 magnetization augmentation part 6.2174710 magnetization Broyden mixing: rms(total) = 0.18628E-02 rms(broyden)= 0.18612E-02 rms(prec ) = 0.23589E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8351 7.0971 3.6266 2.4073 2.4073 1.3457 1.1378 1.1378 0.9508 0.9508 1.0200 0.9910 0.9910 0.8144 0.8144 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15779.59564048 -Hartree energ DENC = -22115.12623409 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 471.19312966 PAW double counting = 20743.80371865 -20600.29871916 entropy T*S EENTRO = 0.02377442 eigenvalues EBANDS = -2127.44471909 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -353.01170354 eV energy without entropy = -353.03547796 energy(sigma->0) = -353.01962834 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.3484390E-02 (-0.2511611E-04) number of electron 184.0000047 magnetization augmentation part 6.2176356 magnetization Broyden mixing: rms(total) = 0.21789E-02 rms(broyden)= 0.21783E-02 rms(prec ) = 0.23807E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8232 7.3980 3.8565 2.3694 2.3694 1.0247 1.0247 1.3182 1.3182 1.0794 1.0794 1.1095 0.8718 0.8718 0.8288 0.8288 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15779.59564048 -Hartree energ DENC = -22115.35338677 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 471.18394252 PAW double counting = 20745.57787824 -20602.07231820 entropy T*S EENTRO = 0.02374268 eigenvalues EBANDS = -2127.21239247 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -353.01518793 eV energy without entropy = -353.03893061 energy(sigma->0) = -353.02310215 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.8267919E-03 (-0.5007828E-05) number of electron 184.0000047 magnetization augmentation part 6.2173510 magnetization Broyden mixing: rms(total) = 0.97221E-03 rms(broyden)= 0.97157E-03 rms(prec ) = 0.11736E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8523 7.7060 4.1850 2.4782 2.4782 1.4410 1.4410 1.0677 1.0677 1.1218 1.1218 1.0377 1.0377 0.8961 0.8961 0.8301 0.8301 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15779.59564048 -Hartree energ DENC = -22115.54487342 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 471.18478940 PAW double counting = 20744.55511509 -20601.05010488 entropy T*S EENTRO = 0.02376373 eigenvalues EBANDS = -2127.02205071 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -353.01601472 eV energy without entropy = -353.03977845 energy(sigma->0) = -353.02393596 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 273 total energy-change (2. order) :-0.1001008E-02 (-0.4770289E-05) number of electron 184.0000047 magnetization augmentation part 6.2172670 magnetization Broyden mixing: rms(total) = 0.48790E-03 rms(broyden)= 0.48733E-03 rms(prec ) = 0.64583E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8768 8.0542 4.7151 2.5481 2.5481 1.8622 1.0893 1.0893 1.0714 1.0714 1.1135 1.1135 1.1075 1.1075 0.8429 0.8429 0.8646 0.8646 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15779.59564048 -Hartree energ DENC = -22115.62749960 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 471.18357225 PAW double counting = 20743.24346430 -20599.73848988 entropy T*S EENTRO = 0.02377748 eigenvalues EBANDS = -2126.93918636 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -353.01701573 eV energy without entropy = -353.04079321 energy(sigma->0) = -353.02494155 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.4641172E-03 (-0.1439036E-05) number of electron 184.0000047 magnetization augmentation part 6.2172386 magnetization Broyden mixing: rms(total) = 0.34942E-03 rms(broyden)= 0.34931E-03 rms(prec ) = 0.45334E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9193 8.2543 5.1295 2.7217 2.7217 1.8380 1.8380 1.0717 1.0717 1.0411 1.0411 1.0984 1.0984 1.0835 1.0137 1.0137 0.8622 0.8242 0.8242 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15779.59564048 -Hartree energ DENC = -22115.70374758 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 471.18417529 PAW double counting = 20743.13941991 -20599.63458431 entropy T*S EENTRO = 0.02377012 eigenvalues EBANDS = -2126.86385934 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -353.01747984 eV energy without entropy = -353.04124996 energy(sigma->0) = -353.02540322 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.3233951E-03 (-0.1338497E-05) number of electron 184.0000047 magnetization augmentation part 6.2172639 magnetization Broyden mixing: rms(total) = 0.19221E-03 rms(broyden)= 0.19213E-03 rms(prec ) = 0.25798E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9237 8.4321 5.5023 3.0330 2.4094 2.1141 1.8003 1.1094 1.1094 1.0662 1.0662 1.1530 1.1530 1.0843 1.0289 1.0289 0.8996 0.8996 0.8299 0.8299 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15779.59564048 -Hartree energ DENC = -22115.72479085 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 471.18389990 PAW double counting = 20742.37719970 -20598.87225900 entropy T*S EENTRO = 0.02377102 eigenvalues EBANDS = -2126.84297009 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -353.01780324 eV energy without entropy = -353.04157426 energy(sigma->0) = -353.02572691 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1037568E-03 (-0.3825180E-06) number of electron 184.0000047 magnetization augmentation part 6.2172690 magnetization Broyden mixing: rms(total) = 0.15942E-03 rms(broyden)= 0.15934E-03 rms(prec ) = 0.20152E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9324 8.4147 5.7935 3.2502 2.3535 2.3535 1.6211 1.6211 1.0837 1.0837 1.0934 1.0934 1.1346 1.1346 1.2192 0.8330 0.8330 0.9451 0.9451 0.9979 0.8446 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15779.59564048 -Hartree energ DENC = -22115.73583570 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 471.18399954 PAW double counting = 20742.45126165 -20598.94640594 entropy T*S EENTRO = 0.02376737 eigenvalues EBANDS = -2126.83203999 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -353.01790700 eV energy without entropy = -353.04167436 energy(sigma->0) = -353.02582945 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.8398285E-04 (-0.3001597E-06) number of electron 184.0000047 magnetization augmentation part 6.2172506 magnetization Broyden mixing: rms(total) = 0.14018E-03 rms(broyden)= 0.14014E-03 rms(prec ) = 0.16101E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9672 8.6325 6.1242 3.7266 2.5520 2.3437 2.1226 1.1092 1.1092 1.3619 1.3619 1.2097 1.2097 1.0486 1.0486 1.0325 1.0325 0.8315 0.8315 0.8845 0.8845 0.8530 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15779.59564048 -Hartree energ DENC = -22115.74942613 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 471.18423444 PAW double counting = 20742.50780889 -20599.00301622 entropy T*S EENTRO = 0.02376734 eigenvalues EBANDS = -2126.81870538 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -353.01799098 eV energy without entropy = -353.04175832 energy(sigma->0) = -353.02591343 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.3644368E-04 (-0.1801417E-06) number of electron 184.0000047 magnetization augmentation part 6.2172529 magnetization Broyden mixing: rms(total) = 0.79809E-04 rms(broyden)= 0.79778E-04 rms(prec ) = 0.92945E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9599 8.6550 6.3109 3.9645 2.5285 2.5285 1.9402 1.3692 1.3692 1.1001 1.1001 1.3777 1.0510 1.0510 1.1185 1.1185 0.8327 0.8327 1.0696 1.0696 0.9386 0.9386 0.8539 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15779.59564048 -Hartree energ DENC = -22115.75262053 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 471.18402348 PAW double counting = 20742.47186031 -20598.96701719 entropy T*S EENTRO = 0.02376655 eigenvalues EBANDS = -2126.81538611 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -353.01802742 eV energy without entropy = -353.04179397 energy(sigma->0) = -353.02594961 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1275074E-04 (-0.8172856E-07) number of electron 184.0000047 magnetization augmentation part 6.2172697 magnetization Broyden mixing: rms(total) = 0.65883E-04 rms(broyden)= 0.65840E-04 rms(prec ) = 0.75165E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9802 8.7939 6.5175 4.3680 2.6980 2.5566 1.9135 1.9135 1.3297 1.3297 1.1103 1.1103 1.0647 1.0647 1.1891 1.1891 1.0465 1.0465 0.8331 0.8331 0.9029 0.9029 0.9451 0.8862 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15779.59564048 -Hartree energ DENC = -22115.75260795 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 471.18393332 PAW double counting = 20742.46019759 -20598.95530313 entropy T*S EENTRO = 0.02376725 eigenvalues EBANDS = -2126.81537333 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -353.01804017 eV energy without entropy = -353.04180742 energy(sigma->0) = -353.02596259 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1167701E-04 (-0.4775549E-07) number of electron 184.0000047 magnetization augmentation part 6.2172708 magnetization Broyden mixing: rms(total) = 0.47897E-04 rms(broyden)= 0.47884E-04 rms(prec ) = 0.53560E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9754 8.8420 6.7790 4.6151 2.8375 2.3892 2.1153 1.6401 1.6401 1.2305 1.2305 1.1018 1.1018 1.0877 1.0877 1.2694 1.0889 1.0889 0.8320 0.8320 0.9810 0.9810 0.8917 0.8917 0.8540 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15779.59564048 -Hartree energ DENC = -22115.75502731 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 471.18390551 PAW double counting = 20742.48466890 -20598.97977826 entropy T*S EENTRO = 0.02376769 eigenvalues EBANDS = -2126.81293445 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -353.01805185 eV energy without entropy = -353.04181954 energy(sigma->0) = -353.02597441 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.4601143E-05 (-0.2027671E-07) number of electron 184.0000047 magnetization augmentation part 6.2172708 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15779.59564048 -Hartree energ DENC = -22115.75557911 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 471.18388579 PAW double counting = 20742.49580938 -20598.99092001 entropy T*S EENTRO = 0.02376777 eigenvalues EBANDS = -2126.81236635 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -353.01805645 eV energy without entropy = -353.04182423 energy(sigma->0) = -353.02597904 -------------------------------------------------------------------------------------------------------- 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 -57.6105 2 -57.3110 3 -57.9016 4 -57.6146 5 -57.0930 6 -58.4728 7 -92.8450 8 -93.5299 9 -92.5076 10 -91.8959 11 -93.0429 12 -93.2640 13 -93.1638 14 -93.5131 15 -92.6269 16 -92.9405 17 -79.0513 18 -78.8435 19 -80.2691 20 -80.1432 21 -78.5495 22 -79.7082 23 -80.3207 24 -80.2828 25 -70.8472 26 -72.3592 27 -73.8855 28 -72.2150 29 -72.7352 30 -72.4225 31 -41.6879 32 -41.5462 33 -43.3697 34 -41.3004 35 -41.1454 36 -41.4081 37 -41.6546 38 -41.6924 39 -41.6024 40 -44.7988 41 -44.8441 42 -38.5481 43 -40.6139 44 -39.1657 45 -42.8924 46 -39.8924 47 -39.6154 48 -42.6275 49 -42.9041 50 -43.4156 51 -64.5286 52 -41.0323 53 -40.3438 54 -44.0475 55 -43.7185 56 -42.8119 57 -42.0212 58 -43.0364 59 -42.6920 60 -42.8362 61 -44.8183 62 -43.8790 63 -39.9636 64 -40.4695 65 -39.7704 66 -39.6144 67 -40.1327 68 -39.6945 69 -43.1330 70 -43.8858 71 -43.1711 72 -43.3142 E-fermi : -4.2653 XC(G=0): -1.0168 alpha+bet : -0.5867 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.0693 2.00000 2 -24.9007 2.00000 3 -24.3924 2.00000 4 -24.3466 2.00000 5 -24.0684 2.00000 6 -23.8336 2.00000 7 -23.6757 2.00000 8 -23.0158 2.00000 9 -22.6338 2.00000 10 -20.9991 2.00000 11 -20.7183 2.00000 12 -20.0356 2.00000 13 -19.8737 2.00000 14 -18.4896 2.00000 15 -18.2258 2.00000 16 -17.5371 2.00000 17 -17.1666 2.00000 18 -16.6883 2.00000 19 -16.3051 2.00000 20 -15.7048 2.00000 21 -15.6366 2.00000 22 -13.7708 2.00000 23 -13.4912 2.00000 24 -13.1453 2.00000 25 -13.0079 2.00000 26 -12.7652 2.00000 27 -12.3953 2.00000 28 -12.3020 2.00000 29 -12.0528 2.00000 30 -11.9688 2.00000 31 -11.8794 2.00000 32 -11.7563 2.00000 33 -11.7218 2.00000 34 -11.6843 2.00000 35 -11.4405 2.00000 36 -11.2586 2.00000 37 -11.0031 2.00000 38 -10.8822 2.00000 39 -10.6666 2.00000 40 -10.5924 2.00000 41 -10.3537 2.00000 42 -10.1830 2.00000 43 -10.0121 2.00000 44 -9.9452 2.00000 45 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-0.00000 98 -0.3612 -0.00000 99 -0.3192 -0.00000 100 -0.2115 -0.00000 101 0.0545 -0.00000 102 0.1043 -0.00000 103 0.1552 -0.00000 104 0.1648 -0.00000 105 0.2603 -0.00000 106 0.2942 -0.00000 107 0.3554 -0.00000 108 0.3915 -0.00000 109 0.4325 -0.00000 110 0.4722 -0.00000 111 0.5427 -0.00000 112 0.5759 -0.00000 113 0.6030 -0.00000 114 0.6493 -0.00000 115 0.6528 -0.00000 116 0.7049 -0.00000 117 0.7338 -0.00000 118 0.7404 -0.00000 119 0.7859 -0.00000 120 0.8098 -0.00000 121 0.8503 -0.00000 122 0.8765 -0.00000 123 0.9165 -0.00000 124 0.9327 -0.00000 125 0.9541 -0.00000 126 0.9678 -0.00000 127 1.0169 -0.00000 128 1.0498 -0.00000 129 1.0807 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 10.181 13.538 0.001 0.003 -0.001 -0.004 -0.010 0.004 13.538 18.001 0.002 0.004 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ZX -------------------------------------------------------------------------------------- Alpha Z 12.76275 12.76275 12.76275 Ewald 4733.81914 5109.27002 5936.49394 641.70067 -319.77302 1004.57137 Hartree 6747.25804 7093.63277 8274.86748 638.65795 -344.51440 1042.46128 E(xc) -728.35696 -729.15555 -728.99919 0.28791 -0.91190 -0.33023 Local -13465.22260-14151.99040-16179.20817 -1306.64568 659.67185 -2080.01848 n-local -69.07618 -48.70748 -60.74363 -6.08861 14.35169 -3.08144 augment 10.58858 7.95423 9.55900 0.96212 0.51129 0.70806 Kinetic 2790.24357 2757.88677 2760.16297 15.22190 16.73572 20.04827 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total 32.0163304 51.6530971 24.8951445 -15.9037488 26.0712437 -15.6411716 in kB 5.6995376 9.1952690 4.4318262 -2.8311807 4.6411951 -2.7844367 external PRESSURE = 6.4422110 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : 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1.969025 1.424307 0.446836 5.31111 10.68039 3.90333 -0.262111 0.189424 -0.354845 11.19138 10.86689 5.66636 -1.263490 -2.663367 -4.828797 13.77674 9.55179 5.36487 -5.816933 -16.653375 8.331828 11.44709 8.33689 7.52865 1.363290 1.944970 -1.507376 18.10933 11.55900 6.66835 0.150394 2.953975 -3.055234 18.88987 14.79811 6.34902 3.705431 -5.460057 -2.939185 18.83493 8.33526 6.30220 -0.485582 2.368699 -0.634259 16.88747 6.47008 5.27132 -1.233260 -0.154504 -1.668184 16.73009 7.41384 8.18307 -0.391743 -1.386620 -0.355099 8.69542 10.40062 3.06821 0.448235 -0.203215 -0.269907 9.68246 10.16862 5.44504 -1.499176 0.112362 -0.210961 6.04219 11.20203 2.48024 0.387574 -0.421003 0.811462 4.21520 11.89984 4.29129 1.327201 0.011524 -0.503921 17.96576 11.72158 4.90682 -1.744976 -5.019667 3.794756 18.50871 9.99517 6.55458 0.880853 -1.708085 1.429195 18.97560 14.24556 4.73707 -0.889828 1.328084 0.798371 20.36794 15.26277 6.64566 3.319046 5.904572 2.186673 12.12600 9.54967 6.14445 -0.334272 -2.785771 1.621423 10.61740 9.26794 8.78815 -0.323451 -1.182105 -1.417758 13.99049 10.84910 5.80151 76.882514 -40.993312 -56.619156 17.37985 7.42329 6.55336 1.899515 1.453921 1.619067 17.78789 7.72282 9.48843 -1.125193 2.462211 -0.094332 17.90464 5.23573 4.71300 0.486492 -0.140413 -0.505971 6.34014 9.93210 6.00115 -0.012008 0.059853 0.004895 6.93715 11.52200 5.46891 0.047492 -0.219741 -0.004023 7.98675 10.82826 2.57911 -0.611253 0.271095 -0.358561 8.13618 7.43738 5.36470 -0.069495 -0.229082 0.385456 9.23229 7.54266 3.99606 0.180439 0.030270 -0.033042 7.50571 7.54711 3.73071 -0.517292 -0.130828 -0.365242 3.56546 9.18188 2.86949 0.088960 0.031486 0.094685 3.91291 8.72291 4.56777 -0.004361 0.024260 -0.114749 5.06091 8.29461 3.28063 -0.139698 0.102934 0.033874 5.51564 11.66190 1.82976 -0.496982 0.367141 -0.469329 3.39851 11.65656 4.70939 -0.908451 -0.314701 0.480322 11.68800 11.60304 4.15473 -0.488303 -1.047356 1.995035 11.07594 11.87090 6.53428 -0.317229 2.960666 2.560343 14.31532 8.50075 6.18182 1.132424 -1.261501 0.208017 13.68989 9.22365 4.25974 -0.362651 -3.128130 -12.317262 10.50834 7.31609 6.89422 0.290926 0.371612 0.400908 12.79764 7.72679 8.03773 -1.125598 0.301103 -0.170734 9.57370 9.45027 8.54899 2.547952 0.355364 1.300226 11.27768 9.75394 9.44215 -1.764334 -0.012500 -0.606669 14.55925 11.03955 4.77216 -1.346741 2.085213 3.556896 13.61494 11.15828 6.10655 -69.493426 60.793808 57.130893 18.91873 12.84982 8.22546 0.947537 1.728397 -1.520300 20.11443 12.27319 6.64303 -1.811130 3.147393 1.342621 18.16570 12.50989 4.53876 1.202388 4.794169 -1.929805 16.21485 11.44675 8.31369 -2.112732 -3.312788 10.029826 16.28647 10.99073 6.79418 -2.921706 -3.326383 -3.307625 16.11731 12.66088 7.29601 -1.174105 2.272919 -1.036286 17.64563 16.48710 6.61690 -0.932957 1.684806 -0.209690 17.67661 15.63334 8.16685 0.167113 0.035644 0.121354 16.73362 14.98774 6.82935 -1.162368 -0.181192 -0.267095 19.12214 15.06847 4.26307 0.274965 0.376023 -1.280526 20.45889 16.11133 7.27642 0.022782 -2.435031 -1.965774 19.16514 8.39242 4.83744 0.057789 -0.536278 0.166701 20.02295 7.98359 7.11741 -0.048373 -0.153118 0.159950 15.66178 5.87566 5.76227 -0.724500 -0.486098 0.153892 16.60842 7.33312 4.06630 0.138345 -0.146076 0.165601 15.62033 8.33058 8.25179 -0.524754 0.723973 0.214496 16.21854 6.01250 8.32372 0.019960 0.047874 0.144969 17.96859 8.72184 9.73923 -0.081347 -1.088019 -0.165709 18.57061 7.16033 9.64768 1.614637 -1.082293 0.421803 18.62285 5.43507 4.02362 0.047603 -0.044411 -0.059670 18.16029 4.45811 5.29649 0.150121 -0.439152 0.267718 ----------------------------------------------------------------------------------- total drift: 0.001846 -0.005472 -0.023907 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -353.0180564508 eV energy without entropy= -353.0418242251 energy(sigma->0) = -353.02597904 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.1 % volume of typ 2: 0.6 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.672 1.487 0.013 2.171 2 0.677 1.533 0.018 2.228 3 0.671 1.497 0.017 2.184 4 0.698 1.340 0.009 2.047 5 0.709 1.697 0.027 2.433 6 0.690 1.627 0.020 2.337 7 0.667 0.955 0.327 1.948 8 0.669 0.941 0.306 1.916 9 0.688 0.972 0.282 1.942 10 0.794 1.336 0.486 2.617 11 0.673 0.879 0.169 1.722 12 0.662 0.882 0.306 1.849 13 0.710 1.120 0.436 2.266 14 0.674 0.936 0.246 1.857 15 0.686 1.036 0.279 2.001 16 0.685 1.003 0.245 1.932 17 1.243 2.968 0.011 4.221 18 1.233 2.946 0.004 4.183 19 1.241 2.960 0.010 4.211 20 1.244 2.950 0.011 4.205 21 1.245 2.966 0.012 4.223 22 1.231 2.968 0.004 4.203 23 1.261 2.916 0.012 4.189 24 1.263 2.916 0.010 4.189 25 0.980 2.138 0.006 3.125 26 0.945 2.184 0.010 3.139 27 1.079 2.681 0.028 3.788 28 0.979 2.226 0.007 3.212 29 0.966 2.245 0.014 3.226 30 0.965 2.255 0.014 3.235 31 0.159 0.002 0.000 0.162 32 0.157 0.002 0.000 0.159 33 0.155 0.006 0.000 0.161 34 0.164 0.002 0.000 0.167 35 0.162 0.002 0.000 0.164 36 0.166 0.002 0.000 0.168 37 0.161 0.002 0.000 0.163 38 0.161 0.002 0.000 0.163 39 0.160 0.002 0.000 0.162 40 0.159 0.006 0.000 0.165 41 0.161 0.006 0.000 0.168 42 0.130 0.000 0.000 0.131 43 0.174 0.001 0.000 0.175 44 0.162 0.001 0.000 0.163 45 0.208 0.001 0.000 0.210 46 0.146 0.001 0.000 0.147 47 0.142 0.001 0.000 0.142 48 0.141 0.003 0.000 0.144 49 0.149 0.004 0.000 0.153 50 0.125 0.002 0.000 0.127 51 0.404 0.025 0.002 0.431 52 0.144 0.002 0.000 0.146 53 0.116 0.001 0.000 0.117 54 0.182 0.009 0.001 0.191 55 0.213 0.005 0.000 0.218 56 0.189 0.004 0.000 0.193 57 0.178 0.003 0.000 0.181 58 0.168 0.003 0.000 0.171 59 0.160 0.002 0.000 0.162 60 0.166 0.003 0.000 0.168 61 0.161 0.006 0.000 0.167 62 0.133 0.004 0.000 0.137 63 0.150 0.001 0.000 0.151 64 0.152 0.001 0.000 0.153 65 0.158 0.001 0.000 0.159 66 0.150 0.001 0.000 0.151 67 0.157 0.001 0.000 0.158 68 0.152 0.001 0.000 0.153 69 0.154 0.004 0.000 0.157 70 0.172 0.005 0.000 0.177 71 0.161 0.004 0.000 0.165 72 0.164 0.004 0.000 0.169 -------------------------------------------------- tot 33.83 56.69 3.35 93.86 total amount of memory used by VASP MPI-rank0 563024. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7992. 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): 665.784 User time (sec): 596.174 System time (sec): 69.611 Elapsed time (sec): 667.850 Maximum memory used (kb): 1292460. Average memory used (kb): N/A Minor page faults: 376167 Major page faults: 0 Voluntary context switches: 11932