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 11:24:39 running on 3 total cores distrk: each k-point on 3 cores, 1 groups distr: one band on NCORE= 1 cores, 3 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.77 1.11 0.73 0.75 0.32 NPAR = 3 POTCAR: PAW_PBE C 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE C 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.30 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06 0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06 1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06 1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE C 08Apr2002 : energy of atom 1 EATOM= -147.1560 kinetic energy error for atom= 0.0288 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 5 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.222 0.526 0.337- 31 1.10 32 1.10 8 1.84 7 1.87 2 0.275 0.395 0.290- 34 1.10 35 1.10 36 1.10 7 1.86 3 0.144 0.454 0.239- 37 1.10 39 1.10 38 1.10 8 1.87 4 0.654 0.644 0.475- 53 1.10 52 1.11 13 1.89 12 1.90 5 0.565 0.581 0.525- 55 1.07 57 1.09 56 1.12 12 1.85 6 0.589 0.775 0.474- 59 1.10 60 1.10 58 1.11 13 1.91 7 0.274 0.488 0.295- 18 1.65 17 1.65 2 1.86 1 1.87 8 0.175 0.535 0.257- 20 1.66 19 1.67 1 1.84 3 1.87 9 0.362 0.535 0.370- 42 1.49 43 1.50 18 1.62 25 1.74 10 0.443 0.468 0.341- 44 1.48 45 1.53 25 1.72 27 1.75 11 0.380 0.418 0.495- 46 1.48 47 1.49 26 1.73 25 1.76 12 0.612 0.578 0.443- 22 1.64 21 1.67 5 1.85 4 1.90 13 0.640 0.730 0.429- 24 1.67 23 1.68 4 1.89 6 1.91 14 0.631 0.423 0.424- 64 1.48 63 1.50 22 1.64 28 1.75 15 0.564 0.323 0.353- 65 1.50 66 1.50 30 1.72 28 1.78 16 0.559 0.368 0.548- 67 1.48 68 1.50 29 1.75 28 1.76 17 0.288 0.518 0.196- 33 0.98 7 1.65 18 0.310 0.514 0.371- 9 1.62 7 1.65 19 0.200 0.562 0.164- 40 0.98 8 1.67 20 0.140 0.595 0.286- 41 0.97 8 1.66 21 0.589 0.590 0.342- 54 0.98 12 1.67 22 0.631 0.502 0.452- 14 1.64 12 1.64 23 0.633 0.718 0.319- 61 0.97 13 1.68 24 0.684 0.780 0.439- 62 0.96 13 1.67 25 0.394 0.467 0.402- 10 1.72 9 1.74 11 1.76 26 0.353 0.458 0.581- 48 1.01 49 1.02 11 1.73 27 0.444 0.554 0.315- 51 0.96 50 1.06 10 1.75 28 0.584 0.374 0.442- 14 1.75 16 1.76 15 1.78 29 0.596 0.386 0.635- 69 1.01 70 1.01 16 1.75 30 0.598 0.260 0.314- 72 1.02 71 1.02 15 1.72 31 0.211 0.497 0.396- 1 1.10 32 0.231 0.576 0.361- 1 1.10 33 0.264 0.542 0.166- 17 0.98 34 0.269 0.372 0.356- 2 1.10 35 0.306 0.376 0.264- 2 1.10 36 0.248 0.378 0.245- 2 1.10 37 0.118 0.461 0.189- 3 1.10 38 0.129 0.438 0.302- 3 1.10 39 0.167 0.414 0.216- 3 1.10 40 0.181 0.584 0.120- 19 0.98 41 0.112 0.580 0.312- 20 0.97 42 0.376 0.556 0.279- 9 1.49 43 0.368 0.594 0.432- 9 1.50 44 0.481 0.449 0.400- 10 1.48 45 0.447 0.423 0.260- 10 1.53 46 0.349 0.365 0.465- 11 1.48 47 0.421 0.387 0.535- 11 1.49 48 0.321 0.475 0.573- 26 1.01 49 0.369 0.488 0.626- 26 1.02 50 0.477 0.572 0.317- 27 1.06 51 0.425 0.588 0.341- 27 0.96 52 0.647 0.647 0.548- 4 1.11 53 0.691 0.639 0.472- 4 1.10 54 0.602 0.624 0.303- 21 0.98 55 0.574 0.598 0.591- 5 1.07 56 0.553 0.528 0.528- 5 1.12 57 0.537 0.610 0.497- 5 1.09 58 0.588 0.826 0.444- 6 1.11 59 0.590 0.783 0.546- 6 1.10 60 0.557 0.752 0.458- 6 1.10 61 0.638 0.754 0.278- 23 0.97 62 0.684 0.809 0.491- 24 0.96 63 0.640 0.417 0.326- 14 1.50 64 0.670 0.398 0.478- 14 1.48 65 0.522 0.290 0.386- 15 1.50 66 0.555 0.366 0.273- 15 1.50 67 0.523 0.417 0.560- 16 1.48 68 0.542 0.298 0.559- 16 1.50 69 0.600 0.435 0.652- 29 1.01 70 0.623 0.358 0.649- 29 1.01 71 0.622 0.271 0.269- 30 1.02 72 0.607 0.221 0.353- 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) 0.221652400 0.525800070 0.337050260 0.274542420 0.394910210 0.290409590 0.144452120 0.454498800 0.239148950 0.654269130 0.644456260 0.475238810 0.565241980 0.581226870 0.524545650 0.589400100 0.775445070 0.473786440 0.274493060 0.488036540 0.294998990 0.175326940 0.534648140 0.257076160 0.362246330 0.535316920 0.370244150 0.443028650 0.468216750 0.341155140 0.379887360 0.417640760 0.495039960 0.611609790 0.578264140 0.443088780 0.640378380 0.729712990 0.428537380 0.631412130 0.422625300 0.423971320 0.563731570 0.322835950 0.353191610 0.559320050 0.367529410 0.547673670 0.288117080 0.517930720 0.196009090 0.310018810 0.513873990 0.371243930 0.200016730 0.562036690 0.163919020 0.139792910 0.594511290 0.286458250 0.588764810 0.589563680 0.342334400 0.630834200 0.501729000 0.451741140 0.632736900 0.717694700 0.318928610 0.684200410 0.780438400 0.439221540 0.394308850 0.466795790 0.402129370 0.352836380 0.457690240 0.581373080 0.444213670 0.553676800 0.315461590 0.583847260 0.373860740 0.441519810 0.595649940 0.386162870 0.635124530 0.597681460 0.259778360 0.313937940 0.210982740 0.497316610 0.396146150 0.231047600 0.576041790 0.360967050 0.263757520 0.541560820 0.166099440 0.269225160 0.371710820 0.356007260 0.306289720 0.375921170 0.263724660 0.247945090 0.377697550 0.245245320 0.117932300 0.460721840 0.189176510 0.128913400 0.437531480 0.301755800 0.166654710 0.414232480 0.216167940 0.181037260 0.583892020 0.119783270 0.111608960 0.580431800 0.312377710 0.376157230 0.556112800 0.279271110 0.368274940 0.593615780 0.432315520 0.480640570 0.448565460 0.399908540 0.446863900 0.422584840 0.259610700 0.348544190 0.365170550 0.464964990 0.420638980 0.387200820 0.534595610 0.321326660 0.474706400 0.572615970 0.368543070 0.488091390 0.625746150 0.477252990 0.571791020 0.316947060 0.425321040 0.587565720 0.340781990 0.647166000 0.647023860 0.547615250 0.690706530 0.638657270 0.471814450 0.601619850 0.623823530 0.303355990 0.573827190 0.597720740 0.590554940 0.552820990 0.528232150 0.527948470 0.537412520 0.609572760 0.496597690 0.587727690 0.826044260 0.444309480 0.590296810 0.782712250 0.546481850 0.556946230 0.752195740 0.458443420 0.638302820 0.753856390 0.277521800 0.684374870 0.809070710 0.490549080 0.640167880 0.416540980 0.325990980 0.669534290 0.397921700 0.477827210 0.521908120 0.290261710 0.385792000 0.555223000 0.365759370 0.272924240 0.522725990 0.416609700 0.560328490 0.541859430 0.297946350 0.559355750 0.600237700 0.434682880 0.651520820 0.622820990 0.358179050 0.649435540 0.622269160 0.270531410 0.269363260 0.606759900 0.220589440 0.353309310 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) 0.22165240 0.52580007 0.33705026 0.27454242 0.39491021 0.29040959 0.14445212 0.45449880 0.23914895 0.65426913 0.64445626 0.47523881 0.56524198 0.58122687 0.52454565 0.58940010 0.77544507 0.47378644 0.27449306 0.48803654 0.29499899 0.17532694 0.53464814 0.25707616 0.36224633 0.53531692 0.37024415 0.44302865 0.46821675 0.34115514 0.37988736 0.41764076 0.49503996 0.61160979 0.57826414 0.44308878 0.64037838 0.72971299 0.42853738 0.63141213 0.42262530 0.42397132 0.56373157 0.32283595 0.35319161 0.55932005 0.36752941 0.54767367 0.28811708 0.51793072 0.19600909 0.31001881 0.51387399 0.37124393 0.20001673 0.56203669 0.16391902 0.13979291 0.59451129 0.28645825 0.58876481 0.58956368 0.34233440 0.63083420 0.50172900 0.45174114 0.63273690 0.71769470 0.31892861 0.68420041 0.78043840 0.43922154 0.39430885 0.46679579 0.40212937 0.35283638 0.45769024 0.58137308 0.44421367 0.55367680 0.31546159 0.58384726 0.37386074 0.44151981 0.59564994 0.38616287 0.63512453 0.59768146 0.25977836 0.31393794 0.21098274 0.49731661 0.39614615 0.23104760 0.57604179 0.36096705 0.26375752 0.54156082 0.16609944 0.26922516 0.37171082 0.35600726 0.30628972 0.37592117 0.26372466 0.24794509 0.37769755 0.24524532 0.11793230 0.46072184 0.18917651 0.12891340 0.43753148 0.30175580 0.16665471 0.41423248 0.21616794 0.18103726 0.58389202 0.11978327 0.11160896 0.58043180 0.31237771 0.37615723 0.55611280 0.27927111 0.36827494 0.59361578 0.43231552 0.48064057 0.44856546 0.39990854 0.44686390 0.42258484 0.25961070 0.34854419 0.36517055 0.46496499 0.42063898 0.38720082 0.53459561 0.32132666 0.47470640 0.57261597 0.36854307 0.48809139 0.62574615 0.47725299 0.57179102 0.31694706 0.42532104 0.58756572 0.34078199 0.64716600 0.64702386 0.54761525 0.69070653 0.63865727 0.47181445 0.60161985 0.62382353 0.30335599 0.57382719 0.59772074 0.59055494 0.55282099 0.52823215 0.52794847 0.53741252 0.60957276 0.49659769 0.58772769 0.82604426 0.44430948 0.59029681 0.78271225 0.54648185 0.55694623 0.75219574 0.45844342 0.63830282 0.75385639 0.27752180 0.68437487 0.80907071 0.49054908 0.64016788 0.41654098 0.32599098 0.66953429 0.39792170 0.47782721 0.52190812 0.29026171 0.38579200 0.55522300 0.36575937 0.27292424 0.52272599 0.41660970 0.56032849 0.54185943 0.29794635 0.55935575 0.60023770 0.43468288 0.65152082 0.62282099 0.35817905 0.64943554 0.62226916 0.27053141 0.26936326 0.60675990 0.22058944 0.35330931 position of ions in cartesian coordinates (Angst): 6.64957200 10.51600140 5.05575390 8.23627260 7.89820420 4.35614385 4.33356360 9.08997600 3.58723425 19.62807390 12.88912520 7.12858215 16.95725940 11.62453740 7.86818475 17.68200300 15.50890140 7.10679660 8.23479180 9.76073080 4.42498485 5.25980820 10.69296280 3.85614240 10.86738990 10.70633840 5.55366225 13.29085950 9.36433500 5.11732710 11.39662080 8.35281520 7.42559940 18.34829370 11.56528280 6.64633170 19.21135140 14.59425980 6.42806070 18.94236390 8.45250600 6.35956980 16.91194710 6.45671900 5.29787415 16.77960150 7.35058820 8.21510505 8.64351240 10.35861440 2.94013635 9.30056430 10.27747980 5.56865895 6.00050190 11.24073380 2.45878530 4.19378730 11.89022580 4.29687375 17.66294430 11.79127360 5.13501600 18.92502600 10.03458000 6.77611710 18.98210700 14.35389400 4.78392915 20.52601230 15.60876800 6.58832310 11.82926550 9.33591580 6.03194055 10.58509140 9.15380480 8.72059620 13.32641010 11.07353600 4.73192385 17.51541780 7.47721480 6.62279715 17.86949820 7.72325740 9.52686795 17.93044380 5.19556720 4.70906910 6.32948220 9.94633220 5.94219225 6.93142800 11.52083580 5.41450575 7.91272560 10.83121640 2.49149160 8.07675480 7.43421640 5.34010890 9.18869160 7.51842340 3.95586990 7.43835270 7.55395100 3.67867980 3.53796900 9.21443680 2.83764765 3.86740200 8.75062960 4.52633700 4.99964130 8.28464960 3.24251910 5.43111780 11.67784040 1.79674905 3.34826880 11.60863600 4.68566565 11.28471690 11.12225600 4.18906665 11.04824820 11.87231560 6.48473280 14.41921710 8.97130920 5.99862810 13.40591700 8.45169680 3.89416050 10.45632570 7.30341100 6.97447485 12.61916940 7.74401640 8.01893415 9.63979980 9.49412800 8.58923955 11.05629210 9.76182780 9.38619225 14.31758970 11.43582040 4.75420590 12.75963120 11.75131440 5.11172985 19.41498000 12.94047720 8.21422875 20.72119590 12.77314540 7.07721675 18.04859550 12.47647060 4.55033985 17.21481570 11.95441480 8.85832410 16.58462970 10.56464300 7.91922705 16.12237560 12.19145520 7.44896535 17.63183070 16.52088520 6.66464220 17.70890430 15.65424500 8.19722775 16.70838690 15.04391480 6.87665130 19.14908460 15.07712780 4.16282700 20.53124610 16.18141420 7.35823620 19.20503640 8.33081960 4.88986470 20.08602870 7.95843400 7.16740815 15.65724360 5.80523420 5.78688000 16.65669000 7.31518740 4.09386360 15.68177970 8.33219400 8.40492735 16.25578290 5.95892700 8.39033625 18.00713100 8.69365760 9.77281230 18.68462970 7.16358100 9.74153310 18.66807480 5.41062820 4.04044890 18.20279700 4.41178880 5.29963965 -------------------------------------------------------------------------------------------------------- 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 563021. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7989. kBytes fftplans : 111241. kBytes grid : 300664. kBytes one-center: 221. kBytes wavefun : 112906. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 97 NGY = 65 NGZ = 49 (NGX =300 NGY =196 NGZ =160) gives a total of 308945 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 184.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2396 Maximum index for augmentation-charges 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) : 0.1449647E+04 (-0.4423708E+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 = 14986.77897484 -Hartree energ DENC = -20500.82386637 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.33157524 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.00433450 eigenvalues EBANDS = -1106.49405727 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1449.64691312 eV energy without entropy = 1449.64257863 energy(sigma->0) = 1449.64546829 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 417 total energy-change (2. order) :-0.1218509E+04 (-0.1142435E+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 = 14986.77897484 -Hartree energ DENC = -20500.82386637 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.33157524 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03950334 eigenvalues EBANDS = -2325.03834729 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 231.13779194 eV energy without entropy = 231.09828860 energy(sigma->0) = 231.12462416 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) :-0.5944108E+03 (-0.5910004E+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 = 14986.77897484 -Hartree energ DENC = -20500.82386637 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.33157524 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01859537 eigenvalues EBANDS = -2919.42824622 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -363.27301496 eV energy without entropy = -363.29161033 energy(sigma->0) = -363.27921342 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.6868421E+02 (-0.6841205E+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 = 14986.77897484 -Hartree energ DENC = -20500.82386637 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.33157524 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01205009 eigenvalues EBANDS = -2988.10591587 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -431.95722989 eV energy without entropy = -431.96927998 energy(sigma->0) = -431.96124658 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.1517235E+01 (-0.1514719E+01) number of electron 184.0000074 magnetization augmentation part 8.3025519 magnetization Broyden mixing: rms(total) = 0.42734E+01 rms(broyden)= 0.42709E+01 rms(prec ) = 0.44337E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14986.77897484 -Hartree energ DENC = -20500.82386637 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.33157524 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01205797 eigenvalues EBANDS = -2989.62315855 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.47446469 eV energy without entropy = -433.48652266 energy(sigma->0) = -433.47848401 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4611610E+02 (-0.1502768E+02) number of electron 184.0000065 magnetization augmentation part 6.3936993 magnetization Broyden mixing: rms(total) = 0.20899E+01 rms(broyden)= 0.20891E+01 rms(prec ) = 0.21276E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1473 1.1473 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14986.77897484 -Hartree energ DENC = -20930.32207484 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.63899930 PAW double counting = 10126.99403685 -9981.50337947 entropy T*S EENTRO = 0.04844504 eigenvalues EBANDS = -2534.23507219 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.35836488 eV energy without entropy = -387.40680992 energy(sigma->0) = -387.37451322 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.3429482E+01 (-0.1290776E+01) number of electron 184.0000065 magnetization augmentation part 6.1037643 magnetization Broyden mixing: rms(total) = 0.10436E+01 rms(broyden)= 0.10434E+01 rms(prec ) = 0.10692E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2811 1.2811 1.2811 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14986.77897484 -Hartree energ DENC = -21071.11442888 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.74946843 PAW double counting = 15031.58279192 -14886.80149274 entropy T*S EENTRO = 0.04714434 eigenvalues EBANDS = -2397.41304659 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.92888309 eV energy without entropy = -383.97602743 energy(sigma->0) = -383.94459787 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1433165E+01 (-0.2305793E+00) number of electron 184.0000064 magnetization augmentation part 6.1949024 magnetization Broyden mixing: rms(total) = 0.43529E+00 rms(broyden)= 0.43524E+00 rms(prec ) = 0.45390E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4651 2.2599 1.0677 1.0677 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14986.77897484 -Hartree energ DENC = -21145.42269456 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.67696926 PAW double counting = 17220.88387749 -17076.31924991 entropy T*S EENTRO = 0.01891609 eigenvalues EBANDS = -2325.35421680 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.49571800 eV energy without entropy = -382.51463410 energy(sigma->0) = -382.50202337 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.5744813E+00 (-0.6762645E-01) number of electron 184.0000064 magnetization augmentation part 6.1673848 magnetization Broyden mixing: rms(total) = 0.93111E-01 rms(broyden)= 0.93046E-01 rms(prec ) = 0.11374E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3838 2.2841 1.0165 1.0165 1.2181 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14986.77897484 -Hartree energ DENC = -21229.34910118 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.84177767 PAW double counting = 18913.48336909 -18769.22386083 entropy T*S EENTRO = 0.01368379 eigenvalues EBANDS = -2244.70778570 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.92123674 eV energy without entropy = -381.93492053 energy(sigma->0) = -381.92579800 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.6061363E-01 (-0.1034468E-01) number of electron 184.0000064 magnetization augmentation part 6.1550918 magnetization Broyden mixing: rms(total) = 0.67498E-01 rms(broyden)= 0.67481E-01 rms(prec ) = 0.84427E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3838 2.1906 1.5971 1.1100 1.1100 0.9115 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14986.77897484 -Hartree energ DENC = -21252.71446217 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.45179214 PAW double counting = 18991.77798930 -18847.47780588 entropy T*S EENTRO = 0.01405986 eigenvalues EBANDS = -2221.93287679 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.86062311 eV energy without entropy = -381.87468297 energy(sigma->0) = -381.86530973 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3427142E-01 (-0.1762763E-02) number of electron 184.0000064 magnetization augmentation part 6.1560361 magnetization Broyden mixing: rms(total) = 0.35023E-01 rms(broyden)= 0.35018E-01 rms(prec ) = 0.52332E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4861 2.3935 2.3935 0.9776 0.9776 1.0873 1.0873 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14986.77897484 -Hartree energ DENC = -21272.71539888 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.76637984 PAW double counting = 18969.02470427 -18824.64449364 entropy T*S EENTRO = 0.01306321 eigenvalues EBANDS = -2202.29128692 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.82635169 eV energy without entropy = -381.83941490 energy(sigma->0) = -381.83070609 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.2250125E-01 (-0.1696581E-02) number of electron 184.0000064 magnetization augmentation part 6.1525017 magnetization Broyden mixing: rms(total) = 0.19818E-01 rms(broyden)= 0.19814E-01 rms(prec ) = 0.32849E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5501 2.9933 2.5253 0.9646 1.1317 1.1317 1.0520 1.0520 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14986.77897484 -Hartree energ DENC = -21297.37591848 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.20258237 PAW double counting = 18962.80240574 -18818.37190018 entropy T*S EENTRO = 0.01236516 eigenvalues EBANDS = -2178.09406548 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.80385044 eV energy without entropy = -381.81621560 energy(sigma->0) = -381.80797216 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.4451656E-03 (-0.1709648E-02) number of electron 184.0000064 magnetization augmentation part 6.1489381 magnetization Broyden mixing: rms(total) = 0.14169E-01 rms(broyden)= 0.14162E-01 rms(prec ) = 0.21861E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5332 3.2477 2.4991 1.2985 1.2985 1.0287 1.0287 0.9322 0.9322 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14986.77897484 -Hartree energ DENC = -21315.83434396 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.43322810 PAW double counting = 18932.92468113 -18788.46935472 entropy T*S EENTRO = 0.01217545 eigenvalues EBANDS = -2159.89136204 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.80429561 eV energy without entropy = -381.81647105 energy(sigma->0) = -381.80835409 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1190515E-01 (-0.6345623E-03) number of electron 184.0000064 magnetization augmentation part 6.1487343 magnetization Broyden mixing: rms(total) = 0.10571E-01 rms(broyden)= 0.10564E-01 rms(prec ) = 0.15286E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6404 3.8622 2.4508 1.8880 0.9725 0.9725 1.1544 1.1544 1.1544 1.1544 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14986.77897484 -Hartree energ DENC = -21326.55111570 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.50906568 PAW double counting = 18916.54944778 -18772.08753202 entropy T*S EENTRO = 0.01213958 eigenvalues EBANDS = -2149.26888651 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.81620076 eV energy without entropy = -381.82834034 energy(sigma->0) = -381.82024729 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1076639E-01 (-0.3130545E-03) number of electron 184.0000064 magnetization augmentation part 6.1484809 magnetization Broyden mixing: rms(total) = 0.52277E-02 rms(broyden)= 0.52246E-02 rms(prec ) = 0.81377E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7743 5.3811 2.5089 2.5089 1.0908 1.0908 1.0736 1.0736 1.0502 0.9824 0.9824 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14986.77897484 -Hartree energ DENC = -21336.13238635 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.57724840 PAW double counting = 18911.20408694 -18766.73884405 entropy T*S EENTRO = 0.01202775 eigenvalues EBANDS = -2139.76978027 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.82696715 eV energy without entropy = -381.83899489 energy(sigma->0) = -381.83097640 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.8142734E-02 (-0.1331388E-03) number of electron 184.0000064 magnetization augmentation part 6.1487142 magnetization Broyden mixing: rms(total) = 0.48777E-02 rms(broyden)= 0.48765E-02 rms(prec ) = 0.61943E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7485 5.6363 2.6455 2.4375 1.1290 1.1290 1.1082 1.1082 1.1601 1.0184 1.0184 0.8425 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14986.77897484 -Hartree energ DENC = -21341.15189438 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.59431365 PAW double counting = 18908.46077760 -18763.99306402 entropy T*S EENTRO = 0.01200112 eigenvalues EBANDS = -2134.77792429 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.83510988 eV energy without entropy = -381.84711100 energy(sigma->0) = -381.83911025 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.7530979E-02 (-0.8458510E-04) number of electron 184.0000064 magnetization augmentation part 6.1487139 magnetization Broyden mixing: rms(total) = 0.42012E-02 rms(broyden)= 0.41990E-02 rms(prec ) = 0.50756E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7756 5.9509 2.8927 2.4270 1.3908 1.3908 1.1917 0.9517 0.9517 1.0290 1.0290 1.0511 1.0511 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14986.77897484 -Hartree energ DENC = -21342.26500864 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.58508846 PAW double counting = 18913.46376408 -18768.99552421 entropy T*S EENTRO = 0.01202183 eigenvalues EBANDS = -2133.66366280 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.84264086 eV energy without entropy = -381.85466269 energy(sigma->0) = -381.84664814 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.6395814E-02 (-0.3280556E-04) number of electron 184.0000064 magnetization augmentation part 6.1482598 magnetization Broyden mixing: rms(total) = 0.19733E-02 rms(broyden)= 0.19729E-02 rms(prec ) = 0.27184E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8897 7.0916 3.4373 2.3668 2.3668 1.1895 1.1895 0.9132 0.9474 0.9474 1.0479 1.0479 1.0107 1.0107 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14986.77897484 -Hartree energ DENC = -21343.37285430 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.58188629 PAW double counting = 18921.01767212 -18776.55040837 entropy T*S EENTRO = 0.01200094 eigenvalues EBANDS = -2132.55801378 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.84903667 eV energy without entropy = -381.86103761 energy(sigma->0) = -381.85303698 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.4915669E-02 (-0.2924501E-04) number of electron 184.0000064 magnetization augmentation part 6.1483071 magnetization Broyden mixing: rms(total) = 0.12688E-02 rms(broyden)= 0.12684E-02 rms(prec ) = 0.16614E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8861 7.2566 3.7372 2.4266 2.4266 1.1816 1.1816 1.2000 0.9170 0.9617 0.9617 1.0804 1.0804 0.9969 0.9969 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14986.77897484 -Hartree energ DENC = -21344.17026810 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.57278870 PAW double counting = 18924.51616391 -18780.04756064 entropy T*S EENTRO = 0.01199888 eigenvalues EBANDS = -2131.75775552 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.85395234 eV energy without entropy = -381.86595122 energy(sigma->0) = -381.85795197 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1881946E-02 (-0.8497810E-05) number of electron 184.0000064 magnetization augmentation part 6.1482095 magnetization Broyden mixing: rms(total) = 0.84057E-03 rms(broyden)= 0.84036E-03 rms(prec ) = 0.11178E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9227 7.7306 4.0231 2.4895 2.4895 1.5808 0.9990 0.9990 1.3124 1.1153 1.1153 1.1000 1.1000 0.9359 0.9248 0.9248 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14986.77897484 -Hartree energ DENC = -21344.37287237 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.57146609 PAW double counting = 18923.99908108 -18779.53053188 entropy T*S EENTRO = 0.01200762 eigenvalues EBANDS = -2131.55566527 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.85583429 eV energy without entropy = -381.86784191 energy(sigma->0) = -381.85983683 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 273 total energy-change (2. order) :-0.1393648E-02 (-0.5420224E-05) number of electron 184.0000064 magnetization augmentation part 6.1482347 magnetization Broyden mixing: rms(total) = 0.58613E-03 rms(broyden)= 0.58600E-03 rms(prec ) = 0.73835E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9842 8.0631 4.7716 2.6801 2.5110 2.1492 0.9794 0.9794 1.1625 1.1625 1.1929 1.1929 1.0599 1.0599 0.9408 0.9408 0.9012 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14986.77897484 -Hartree energ DENC = -21344.47017573 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.56840438 PAW double counting = 18922.31748913 -18777.84907976 entropy T*S EENTRO = 0.01200854 eigenvalues EBANDS = -2131.45655494 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.85722794 eV energy without entropy = -381.86923648 energy(sigma->0) = -381.86123078 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 255 total energy-change (2. order) :-0.6317168E-03 (-0.2482935E-05) number of electron 184.0000064 magnetization augmentation part 6.1482400 magnetization Broyden mixing: rms(total) = 0.33715E-03 rms(broyden)= 0.33705E-03 rms(prec ) = 0.43137E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9951 8.3856 5.1961 2.7156 2.6387 2.1670 0.9968 0.9968 1.1972 1.1972 1.2656 1.2656 1.0655 1.0655 0.9374 0.9374 0.9736 0.9158 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14986.77897484 -Hartree energ DENC = -21344.55739248 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.56840436 PAW double counting = 18922.16228495 -18777.69405966 entropy T*S EENTRO = 0.01200556 eigenvalues EBANDS = -2131.36978282 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.85785965 eV energy without entropy = -381.86986522 energy(sigma->0) = -381.86186151 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.2150565E-03 (-0.7283898E-06) number of electron 184.0000064 magnetization augmentation part 6.1482588 magnetization Broyden mixing: rms(total) = 0.24227E-03 rms(broyden)= 0.24214E-03 rms(prec ) = 0.30673E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0274 8.5568 5.4650 2.9982 2.4688 1.9344 1.9344 0.9895 0.9895 1.1893 1.1893 1.4770 1.3591 1.0758 1.0758 1.0114 0.9132 0.9329 0.9329 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14986.77897484 -Hartree energ DENC = -21344.57748396 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.56786571 PAW double counting = 18922.04942754 -18777.58121377 entropy T*S EENTRO = 0.01200452 eigenvalues EBANDS = -2131.34935517 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.85807471 eV energy without entropy = -381.87007923 energy(sigma->0) = -381.86207622 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.1641004E-03 (-0.5778002E-06) number of electron 184.0000064 magnetization augmentation part 6.1482446 magnetization Broyden mixing: rms(total) = 0.26584E-03 rms(broyden)= 0.26576E-03 rms(prec ) = 0.29228E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0090 8.6111 5.7105 3.0722 2.5800 2.2797 2.2797 0.9939 0.9939 1.1682 1.1682 1.2477 1.2477 1.0679 1.0679 0.9430 0.9430 0.8931 0.9516 0.9516 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14986.77897484 -Hartree energ DENC = -21344.59936288 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.56808568 PAW double counting = 18922.43803497 -18777.96980747 entropy T*S EENTRO = 0.01200695 eigenvalues EBANDS = -2131.32787648 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.85823881 eV energy without entropy = -381.87024576 energy(sigma->0) = -381.86224113 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.4339119E-04 (-0.2103837E-06) number of electron 184.0000064 magnetization augmentation part 6.1482384 magnetization Broyden mixing: rms(total) = 0.22496E-03 rms(broyden)= 0.22494E-03 rms(prec ) = 0.24336E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9846 8.5371 5.8769 3.3417 2.5427 2.2567 1.3736 1.3736 1.4977 1.4977 0.9903 0.9903 1.2051 1.2051 1.0785 1.0785 1.0813 0.9476 0.9476 0.9346 0.9346 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14986.77897484 -Hartree energ DENC = -21344.60404774 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.56798753 PAW double counting = 18922.42610767 -18777.95788276 entropy T*S EENTRO = 0.01200756 eigenvalues EBANDS = -2131.32313490 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.85828220 eV energy without entropy = -381.87028976 energy(sigma->0) = -381.86228472 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.2023498E-04 (-0.1607378E-06) number of electron 184.0000064 magnetization augmentation part 6.1482294 magnetization Broyden mixing: rms(total) = 0.86701E-04 rms(broyden)= 0.86584E-04 rms(prec ) = 0.10779E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9918 8.5029 6.1716 3.5742 2.5812 2.3511 1.9087 1.3039 1.3039 0.9918 0.9918 1.4156 1.4156 1.2064 1.2064 1.0767 1.0767 0.9882 0.9882 0.9385 0.9385 0.8967 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14986.77897484 -Hartree energ DENC = -21344.60738843 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.56806766 PAW double counting = 18922.15170020 -18777.68347406 entropy T*S EENTRO = 0.01200731 eigenvalues EBANDS = -2131.31989556 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.85830244 eV energy without entropy = -381.87030974 energy(sigma->0) = -381.86230487 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.2497864E-04 (-0.9642559E-07) number of electron 184.0000064 magnetization augmentation part 6.1482308 magnetization Broyden mixing: rms(total) = 0.90259E-04 rms(broyden)= 0.90221E-04 rms(prec ) = 0.10115E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0146 8.6148 6.5403 4.0845 2.5778 2.5778 1.9984 1.4069 1.4069 0.9906 0.9906 1.3784 1.3784 1.2131 1.2131 1.0737 1.0737 1.1434 0.9363 0.9363 1.0045 0.8906 0.8906 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14986.77897484 -Hartree energ DENC = -21344.61596917 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.56808548 PAW double counting = 18922.18212231 -18777.71388693 entropy T*S EENTRO = 0.01200779 eigenvalues EBANDS = -2131.31136732 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.85832741 eV energy without entropy = -381.87033520 energy(sigma->0) = -381.86233001 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1320807E-04 (-0.5125864E-07) number of electron 184.0000064 magnetization augmentation part 6.1482310 magnetization Broyden mixing: rms(total) = 0.61271E-04 rms(broyden)= 0.61256E-04 rms(prec ) = 0.68690E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0309 8.7887 6.6684 4.4275 2.7374 2.4200 1.9983 1.7940 1.7940 1.2670 1.2670 0.9910 0.9910 1.1624 1.1624 1.2178 1.2178 1.0722 1.0722 0.9606 0.9606 0.8954 0.9225 0.9225 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14986.77897484 -Hartree energ DENC = -21344.62240627 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.56813102 PAW double counting = 18922.17411374 -18777.70587646 entropy T*S EENTRO = 0.01200760 eigenvalues EBANDS = -2131.30499069 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.85834062 eV energy without entropy = -381.87034822 energy(sigma->0) = -381.86234316 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.7763922E-05 (-0.3409856E-07) number of electron 184.0000064 magnetization augmentation part 6.1482310 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14986.77897484 -Hartree energ DENC = -21344.62435092 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.56806103 PAW double counting = 18922.13057200 -18777.66231674 entropy T*S EENTRO = 0.01200692 eigenvalues EBANDS = -2131.30300110 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.85834839 eV energy without entropy = -381.87035530 energy(sigma->0) = -381.86235069 -------------------------------------------------------------------------------------------------------- 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 -57.4143 2 -57.4058 3 -57.9111 4 -57.8230 5 -57.4417 6 -57.9430 7 -92.9591 8 -93.3816 9 -92.8793 10 -92.8697 11 -92.7607 12 -93.3023 13 -93.6598 14 -93.1961 15 -92.9552 16 -92.9536 17 -79.3749 18 -79.6517 19 -80.3842 20 -80.1784 21 -79.6555 22 -79.9087 23 -80.3602 24 -80.2787 25 -71.8155 26 -72.2433 27 -72.0008 28 -72.0928 29 -72.3469 30 -72.3903 31 -41.6375 32 -41.5113 33 -43.4428 34 -41.1927 35 -41.1591 36 -41.2552 37 -41.7205 38 -41.7588 39 -41.6904 40 -44.6358 41 -44.5935 42 -39.5700 43 -39.7855 44 -39.6985 45 -39.6477 46 -39.6514 47 -39.8347 48 -42.9490 49 -42.9308 50 -42.2811 51 -43.7612 52 -41.8432 53 -41.7823 54 -43.7169 55 -41.6279 56 -41.1108 57 -41.3166 58 -41.6636 59 -41.6995 60 -41.5969 61 -44.7458 62 -44.8486 63 -39.9026 64 -39.8127 65 -39.9605 66 -39.8086 67 -39.8861 68 -39.9517 69 -43.1150 70 -43.1051 71 -43.0729 72 -43.0949 E-fermi : -4.7670 XC(G=0): -1.0261 alpha+bet : -0.5867 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.9791 2.00000 2 -24.9371 2.00000 3 -24.4932 2.00000 4 -24.3911 2.00000 5 -24.2308 2.00000 6 -24.1134 2.00000 7 -23.7420 2.00000 8 -23.5885 2.00000 9 -20.7125 2.00000 10 -20.5815 2.00000 11 -20.4330 2.00000 12 -20.3515 2.00000 13 -19.6160 2.00000 14 -19.3926 2.00000 15 -17.2340 2.00000 16 -17.1889 2.00000 17 -16.7725 2.00000 18 -16.6639 2.00000 19 -16.3532 2.00000 20 -16.2509 2.00000 21 -13.7398 2.00000 22 -13.5363 2.00000 23 -13.4654 2.00000 24 -13.1937 2.00000 25 -12.8879 2.00000 26 -12.8307 2.00000 27 -12.5182 2.00000 28 -12.4738 2.00000 29 -12.4133 2.00000 30 -12.3146 2.00000 31 -11.8816 2.00000 32 -11.6148 2.00000 33 -11.5334 2.00000 34 -11.4700 2.00000 35 -11.3608 2.00000 36 -11.2380 2.00000 37 -10.6144 2.00000 38 -10.2824 2.00000 39 -10.2683 2.00000 40 -10.1320 2.00000 41 -10.0077 2.00000 42 -9.8981 2.00000 43 -9.7419 2.00000 44 -9.7219 2.00000 45 -9.6936 2.00000 46 -9.5210 2.00000 47 -9.5007 2.00000 48 -9.4175 2.00000 49 -9.3672 2.00000 50 -9.2931 2.00000 51 -9.1328 2.00000 52 -9.1211 2.00000 53 -9.0962 2.00000 54 -9.0182 2.00000 55 -8.9187 2.00000 56 -8.8900 2.00000 57 -8.8066 2.00000 58 -8.7904 2.00000 59 -8.6053 2.00000 60 -8.5788 2.00000 61 -8.5269 2.00000 62 -8.4078 2.00000 63 -8.2400 2.00000 64 -8.1649 2.00000 65 -8.1242 2.00000 66 -8.0852 2.00000 67 -8.0126 2.00000 68 -7.8535 2.00000 69 -7.8328 2.00000 70 -7.7475 2.00000 71 -7.6116 2.00000 72 -7.5981 2.00000 73 -7.4244 2.00000 74 -7.3422 2.00000 75 -7.2424 2.00000 76 -7.2142 2.00000 77 -7.1720 2.00000 78 -6.9683 2.00000 79 -6.9376 2.00000 80 -6.7387 2.00000 81 -6.7239 2.00000 82 -6.6828 2.00000 83 -6.6021 2.00000 84 -6.5314 2.00000 85 -6.1739 2.00000 86 -6.0557 2.00000 87 -5.9160 2.00000 88 -5.6125 2.00000 89 -5.4961 2.00000 90 -5.4586 2.00001 91 -5.3032 2.00099 92 -4.9349 1.99899 93 -0.8110 -0.00000 94 -0.7373 -0.00000 95 -0.4472 -0.00000 96 -0.2893 -0.00000 97 -0.2172 -0.00000 98 -0.1389 -0.00000 99 -0.0671 -0.00000 100 -0.0208 -0.00000 101 0.1477 -0.00000 102 0.1818 -0.00000 103 0.2401 -0.00000 104 0.2943 -0.00000 105 0.3526 -0.00000 106 0.4055 -0.00000 107 0.4639 -0.00000 108 0.5099 -0.00000 109 0.5369 -0.00000 110 0.5734 0.00000 111 0.5939 0.00000 112 0.6807 0.00000 113 0.6871 0.00000 114 0.7111 0.00000 115 0.7582 0.00000 116 0.7817 0.00000 117 0.7925 0.00000 118 0.8361 0.00000 119 0.8406 0.00000 120 0.8539 0.00000 121 0.8888 0.00000 122 0.9113 0.00000 123 0.9606 0.00000 124 0.9908 0.00000 125 1.0143 0.00000 126 1.0754 0.00000 127 1.0837 0.00000 128 1.0933 0.00000 129 1.1491 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 10.171 13.524 0.001 0.003 -0.001 -0.004 -0.010 0.002 13.524 17.983 0.001 0.004 -0.001 -0.005 -0.013 0.003 0.001 0.001 -4.307 0.002 -0.003 8.426 -0.003 0.005 0.003 0.004 0.002 -4.304 0.001 -0.003 8.422 -0.001 -0.001 -0.001 -0.003 0.001 -4.300 0.005 -0.001 8.414 -0.004 -0.005 8.426 -0.003 0.005 -18.622 0.005 -0.010 -0.010 -0.013 -0.003 8.422 -0.001 0.005 -18.614 0.003 0.002 0.003 0.005 -0.001 8.414 -0.010 0.003 -18.597 total augmentation occupancy for first ion, spin component: 1 7.387 -3.150 0.087 0.187 -0.013 0.013 0.030 -0.002 -3.150 1.371 -0.065 -0.149 0.020 -0.007 -0.017 0.001 0.087 -0.065 1.595 -0.003 -0.008 0.138 -0.003 0.006 0.187 -0.149 -0.003 1.598 0.012 -0.003 0.134 -0.001 -0.013 0.020 -0.008 0.012 1.635 0.006 -0.001 0.127 0.013 -0.007 0.138 -0.003 0.006 0.012 -0.001 0.001 0.030 -0.017 -0.003 0.134 -0.001 -0.001 0.011 -0.000 -0.002 0.001 0.006 -0.001 0.127 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 4614.51304 4492.69003 5879.56341 531.71693 -547.30992 1161.51463 Hartree 6579.18161 6611.52914 8153.91448 501.29091 -463.23049 1132.45185 E(xc) -723.78371 -724.46064 -724.40780 0.12323 -0.36323 -0.10763 Local -13168.69746-13093.74872-16015.38992 -1037.68150 988.13302 -2295.21561 n-local -65.48177 -62.15477 -65.75675 -1.82548 0.77196 -0.69341 augment 10.69922 10.45952 9.89485 -0.05495 1.47051 -0.21627 Kinetic 2739.00995 2741.16200 2736.75142 5.02790 20.85304 0.02883 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -1.7963780 -11.7606897 -12.6675643 -1.4029598 0.3248883 -2.2376069 in kB -0.3197907 -2.0936345 -2.2550760 -0.2497545 0.0578365 -0.3983381 external PRESSURE = -1.5561671 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 9000.00 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 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8.07675 7.43422 5.34011 -0.006175 0.025697 0.022414 9.18869 7.51842 3.95587 0.009344 0.044654 0.003338 7.43835 7.55395 3.67868 0.017521 -0.047274 0.009364 3.53797 9.21444 2.83765 -0.037398 -0.044398 -0.019268 3.86740 8.75063 4.52634 -0.014838 -0.010201 -0.019476 4.99964 8.28465 3.24252 0.007271 0.031923 -0.007796 5.43112 11.67784 1.79675 0.180790 -0.124748 0.187987 3.34827 11.60864 4.68567 0.112851 0.076508 -0.063329 11.28472 11.12226 4.18907 -0.762754 -0.108322 -0.013260 11.04825 11.87232 6.48473 -0.073871 -0.110468 0.024923 14.41922 8.97131 5.99863 0.245391 -0.075936 0.054710 13.40592 8.45170 3.89416 -0.270044 0.444958 0.335609 10.45633 7.30341 6.97447 -0.137608 -0.193625 -0.039737 12.61917 7.74402 8.01893 0.128387 0.034174 -0.129039 9.63980 9.49413 8.58924 -0.258828 -0.029146 -0.103871 11.05629 9.76183 9.38619 0.202873 -0.062170 -0.062574 14.31759 11.43582 4.75421 -0.983878 -0.257510 -0.140457 12.75963 11.75131 5.11173 -1.380960 1.936667 1.101302 19.41498 12.94048 8.21423 0.097126 0.152510 0.044411 20.72120 12.77315 7.07722 -0.108887 -0.347407 -0.437123 18.04860 12.47647 4.55034 0.015932 -0.059152 0.268170 17.21482 11.95441 8.85832 0.089366 0.271418 0.679801 16.58463 10.56464 7.91923 0.131178 0.635165 0.175755 16.12238 12.19146 7.44897 -0.163910 0.330711 0.172753 17.63183 16.52089 6.66464 0.153691 -0.094227 -0.042217 17.70890 15.65425 8.19723 0.079827 -0.063080 0.072655 16.70839 15.04391 6.87665 0.209540 -0.195454 -0.037359 19.14908 15.07713 4.16283 0.019701 0.130547 0.045337 20.53125 16.18141 7.35824 0.042537 0.368675 0.390400 19.20504 8.33082 4.88986 0.058768 -0.015603 0.041096 20.08603 7.95843 7.16741 0.074970 -0.229846 -0.026514 15.65724 5.80523 5.78688 0.096150 0.107403 0.074351 16.65669 7.31519 4.09386 0.024633 -0.071014 0.178870 15.68178 8.33219 8.40493 -0.109499 0.078623 -0.089186 16.25578 5.95893 8.39034 0.086459 0.073657 -0.063227 18.00713 8.69366 9.77281 0.078669 0.243544 0.131066 18.68463 7.16358 9.74153 0.174875 -0.091003 0.000239 18.66807 5.41063 4.04045 -0.038180 0.014269 0.033346 18.20280 4.41179 5.29964 -0.031271 0.023120 -0.014529 ----------------------------------------------------------------------------------- total drift: -0.001594 -0.037955 0.047240 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -381.8583483859 eV energy without entropy= -381.8703553049 energy(sigma->0) = -381.86235069 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.1 % volume of typ 2: 0.6 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.673 1.506 0.013 2.192 2 0.672 1.506 0.017 2.195 3 0.672 1.505 0.017 2.194 4 0.670 1.475 0.013 2.158 5 0.674 1.517 0.017 2.209 6 0.671 1.491 0.017 2.178 7 0.671 0.974 0.340 1.985 8 0.674 0.969 0.324 1.967 9 0.684 0.987 0.287 1.959 10 0.680 0.971 0.236 1.887 11 0.678 0.980 0.236 1.894 12 0.665 0.951 0.329 1.946 13 0.669 0.938 0.307 1.914 14 0.672 0.962 0.277 1.911 15 0.677 0.969 0.229 1.876 16 0.679 0.972 0.230 1.881 17 1.244 2.950 0.010 4.204 18 1.241 2.980 0.006 4.226 19 1.242 2.949 0.010 4.201 20 1.246 2.943 0.010 4.199 21 1.243 2.942 0.010 4.194 22 1.236 2.982 0.005 4.222 23 1.240 2.953 0.010 4.203 24 1.245 2.949 0.011 4.205 25 0.972 2.209 0.006 3.187 26 0.964 2.235 0.014 3.214 27 0.973 2.241 0.016 3.230 28 0.974 2.181 0.006 3.161 29 0.961 2.236 0.014 3.211 30 0.964 2.232 0.014 3.210 31 0.160 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 33 0.148 0.006 0.000 0.155 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 36 0.162 0.002 0.000 0.164 37 0.162 0.002 0.000 0.164 38 0.161 0.002 0.000 0.164 39 0.161 0.002 0.000 0.163 40 0.152 0.006 0.000 0.158 41 0.154 0.006 0.000 0.160 42 0.153 0.001 0.000 0.154 43 0.152 0.001 0.000 0.152 44 0.153 0.001 0.000 0.154 45 0.147 0.001 0.000 0.148 46 0.154 0.001 0.000 0.154 47 0.152 0.001 0.000 0.152 48 0.162 0.004 0.000 0.167 49 0.161 0.004 0.000 0.165 50 0.153 0.003 0.000 0.156 51 0.177 0.005 0.000 0.183 52 0.159 0.002 0.000 0.162 53 0.158 0.002 0.000 0.161 54 0.149 0.006 0.000 0.155 55 0.167 0.002 0.000 0.169 56 0.157 0.002 0.000 0.159 57 0.163 0.002 0.000 0.165 58 0.161 0.002 0.000 0.163 59 0.162 0.002 0.000 0.164 60 0.160 0.002 0.000 0.163 61 0.154 0.006 0.000 0.161 62 0.158 0.006 0.000 0.165 63 0.152 0.001 0.000 0.152 64 0.153 0.001 0.000 0.154 65 0.151 0.001 0.000 0.151 66 0.150 0.001 0.000 0.151 67 0.152 0.001 0.000 0.153 68 0.151 0.001 0.000 0.151 69 0.163 0.004 0.000 0.167 70 0.162 0.004 0.000 0.167 71 0.160 0.004 0.000 0.165 72 0.161 0.004 0.000 0.165 -------------------------------------------------- tot 33.14 55.77 3.04 91.94 total amount of memory used by VASP MPI-rank0 563021. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7989. 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): 668.464 User time (sec): 596.774 System time (sec): 71.690 Elapsed time (sec): 669.984 Maximum memory used (kb): 1292676. Average memory used (kb): N/A Minor page faults: 342338 Major page faults: 0 Voluntary context switches: 12698