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 11:37:03 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 0.226 0.524 0.346- 31 1.10 32 1.10 8 1.83 7 1.85 2 0.280 0.394 0.300- 34 1.10 36 1.10 35 1.10 7 1.86 3 0.150 0.453 0.248- 37 1.10 39 1.10 38 1.10 8 1.87 4 0.658 0.649 0.467- 53 1.09 52 1.10 13 1.92 12 1.96 5 0.573 0.581 0.540- 55 1.08 57 1.10 56 1.17 12 1.92 6 0.585 0.775 0.464- 59 1.10 60 1.10 58 1.11 13 1.93 7 0.279 0.487 0.305- 18 1.65 17 1.66 1 1.85 2 1.86 8 0.181 0.534 0.266- 20 1.66 19 1.68 1 1.83 3 1.87 9 0.364 0.533 0.380- 43 1.48 42 1.50 18 1.65 25 1.76 10 0.441 0.467 0.332- 44 1.51 45 1.62 25 1.79 27 1.88 11 0.384 0.414 0.503- 46 1.46 47 1.48 26 1.72 25 1.77 12 0.614 0.579 0.441- 22 1.66 21 1.70 5 1.92 4 1.96 13 0.638 0.733 0.418- 24 1.66 23 1.67 4 1.92 6 1.93 14 0.628 0.423 0.415- 64 1.47 63 1.50 22 1.63 28 1.77 15 0.558 0.325 0.346- 66 1.49 65 1.50 30 1.74 28 1.76 16 0.555 0.368 0.541- 67 1.49 68 1.51 29 1.72 28 1.78 17 0.294 0.516 0.206- 33 0.98 7 1.66 18 0.310 0.514 0.387- 9 1.65 7 1.65 19 0.206 0.561 0.174- 40 0.97 8 1.68 20 0.145 0.594 0.296- 41 0.97 8 1.66 21 0.581 0.594 0.351- 54 0.98 12 1.70 22 0.633 0.501 0.441- 14 1.63 12 1.66 23 0.630 0.720 0.310- 61 0.97 13 1.67 24 0.679 0.789 0.427- 62 0.97 13 1.66 25 0.394 0.460 0.404- 9 1.76 11 1.77 10 1.79 26 0.359 0.457 0.589- 48 1.02 49 1.02 11 1.72 27 0.432 0.554 0.288- 50 1.06 51 1.14 10 1.88 28 0.578 0.376 0.432- 15 1.76 14 1.77 16 1.78 29 0.591 0.386 0.626- 70 1.00 69 1.00 16 1.72 30 0.592 0.261 0.305- 72 1.02 71 1.03 15 1.74 31 0.216 0.496 0.406- 1 1.10 32 0.237 0.574 0.370- 1 1.10 33 0.270 0.541 0.176- 17 0.98 34 0.275 0.370 0.366- 2 1.10 35 0.312 0.375 0.273- 2 1.10 36 0.254 0.376 0.255- 2 1.10 37 0.124 0.460 0.198- 3 1.10 38 0.135 0.437 0.311- 3 1.10 39 0.172 0.413 0.225- 3 1.10 40 0.187 0.583 0.129- 19 0.97 41 0.117 0.579 0.322- 20 0.97 42 0.369 0.553 0.284- 9 1.50 43 0.375 0.589 0.440- 9 1.48 44 0.483 0.463 0.388- 10 1.51 45 0.445 0.406 0.261- 10 1.62 46 0.353 0.361 0.481- 11 1.46 47 0.425 0.387 0.542- 11 1.48 48 0.327 0.474 0.583- 26 1.02 49 0.375 0.486 0.635- 26 1.02 50 0.460 0.579 0.314- 27 1.06 51 0.403 0.589 0.292- 27 1.14 52 0.652 0.652 0.539- 4 1.10 53 0.695 0.650 0.469- 4 1.09 54 0.592 0.623 0.302- 21 0.98 55 0.585 0.610 0.595- 5 1.08 56 0.568 0.527 0.570- 5 1.17 57 0.541 0.592 0.511- 5 1.10 58 0.583 0.825 0.434- 6 1.11 59 0.585 0.783 0.536- 6 1.10 60 0.553 0.751 0.448- 6 1.10 61 0.632 0.756 0.267- 23 0.97 62 0.680 0.815 0.482- 24 0.97 63 0.634 0.416 0.316- 14 1.50 64 0.665 0.395 0.467- 14 1.47 65 0.516 0.291 0.377- 15 1.50 66 0.549 0.367 0.265- 15 1.49 67 0.518 0.418 0.557- 16 1.49 68 0.536 0.299 0.550- 16 1.51 69 0.595 0.434 0.643- 29 1.00 70 0.619 0.359 0.641- 29 1.00 71 0.616 0.272 0.259- 30 1.03 72 0.601 0.221 0.344- 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) 0.226234810 0.524464170 0.346284680 0.280278190 0.393610030 0.299819890 0.150175580 0.453402870 0.248156200 0.658094510 0.648935980 0.466537280 0.573232720 0.580516430 0.539757260 0.585329070 0.774619510 0.463654530 0.278679680 0.486746280 0.304782760 0.180684420 0.533715560 0.266398010 0.363714730 0.532768520 0.379534230 0.441328750 0.466655170 0.331978080 0.383871320 0.414301970 0.503252180 0.614104810 0.579211080 0.441454300 0.638494240 0.732761210 0.418290860 0.627714830 0.422703340 0.414908070 0.558044690 0.325204220 0.345557700 0.554735290 0.368415750 0.540923840 0.293536080 0.516380250 0.206128810 0.310429170 0.514093910 0.387209300 0.205929380 0.561365080 0.173657020 0.145273630 0.593804230 0.295815910 0.581376280 0.594112350 0.351024070 0.633183290 0.501334890 0.441038660 0.629829000 0.719541750 0.309793390 0.678863250 0.789090680 0.427344210 0.393912290 0.459572560 0.404022500 0.358688690 0.456808580 0.589371860 0.432237000 0.553714710 0.287888880 0.578216370 0.376312760 0.432148120 0.591240070 0.385752050 0.626332840 0.591741150 0.261221510 0.305088540 0.216490420 0.495984950 0.405977020 0.236931950 0.574259400 0.369967790 0.269665300 0.540583020 0.175702880 0.274983950 0.370461650 0.365525890 0.312135300 0.374837830 0.273204130 0.253786560 0.376288420 0.254537980 0.123663310 0.459648180 0.198339070 0.134771900 0.436701520 0.311094920 0.172367250 0.412969670 0.225426820 0.187170390 0.582739050 0.129399510 0.117456770 0.579140260 0.321915340 0.369449530 0.552664140 0.283910930 0.374506590 0.589008540 0.439652470 0.482893680 0.463116060 0.387976980 0.444976880 0.405722130 0.261067120 0.353044250 0.360504050 0.480504520 0.425492100 0.387165140 0.542095460 0.326746580 0.473788680 0.583263930 0.374717120 0.486336640 0.634743480 0.460207090 0.579155160 0.314012020 0.402721670 0.589391470 0.291820720 0.651821980 0.652366800 0.538978720 0.694540450 0.649998740 0.468761840 0.592225230 0.622685660 0.302250470 0.585067310 0.610401180 0.594735900 0.568415360 0.527290940 0.570126100 0.540589100 0.592059040 0.510664770 0.582872830 0.825116490 0.433862850 0.584966100 0.782954540 0.536058080 0.552975970 0.751325680 0.447507160 0.632177580 0.755534120 0.266779750 0.679827690 0.814556830 0.482007410 0.634283160 0.415581970 0.316310930 0.664593620 0.394771920 0.467216710 0.516367330 0.291436580 0.376903570 0.549050640 0.366744320 0.264877400 0.518319210 0.417737530 0.556930840 0.536185990 0.298710180 0.549754150 0.594605320 0.434106830 0.643176280 0.618554700 0.359284950 0.641424800 0.616182210 0.271888650 0.259487360 0.600704260 0.221146610 0.343699900 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) 0.22623481 0.52446417 0.34628468 0.28027819 0.39361003 0.29981989 0.15017558 0.45340287 0.24815620 0.65809451 0.64893598 0.46653728 0.57323272 0.58051643 0.53975726 0.58532907 0.77461951 0.46365453 0.27867968 0.48674628 0.30478276 0.18068442 0.53371556 0.26639801 0.36371473 0.53276852 0.37953423 0.44132875 0.46665517 0.33197808 0.38387132 0.41430197 0.50325218 0.61410481 0.57921108 0.44145430 0.63849424 0.73276121 0.41829086 0.62771483 0.42270334 0.41490807 0.55804469 0.32520422 0.34555770 0.55473529 0.36841575 0.54092384 0.29353608 0.51638025 0.20612881 0.31042917 0.51409391 0.38720930 0.20592938 0.56136508 0.17365702 0.14527363 0.59380423 0.29581591 0.58137628 0.59411235 0.35102407 0.63318329 0.50133489 0.44103866 0.62982900 0.71954175 0.30979339 0.67886325 0.78909068 0.42734421 0.39391229 0.45957256 0.40402250 0.35868869 0.45680858 0.58937186 0.43223700 0.55371471 0.28788888 0.57821637 0.37631276 0.43214812 0.59124007 0.38575205 0.62633284 0.59174115 0.26122151 0.30508854 0.21649042 0.49598495 0.40597702 0.23693195 0.57425940 0.36996779 0.26966530 0.54058302 0.17570288 0.27498395 0.37046165 0.36552589 0.31213530 0.37483783 0.27320413 0.25378656 0.37628842 0.25453798 0.12366331 0.45964818 0.19833907 0.13477190 0.43670152 0.31109492 0.17236725 0.41296967 0.22542682 0.18717039 0.58273905 0.12939951 0.11745677 0.57914026 0.32191534 0.36944953 0.55266414 0.28391093 0.37450659 0.58900854 0.43965247 0.48289368 0.46311606 0.38797698 0.44497688 0.40572213 0.26106712 0.35304425 0.36050405 0.48050452 0.42549210 0.38716514 0.54209546 0.32674658 0.47378868 0.58326393 0.37471712 0.48633664 0.63474348 0.46020709 0.57915516 0.31401202 0.40272167 0.58939147 0.29182072 0.65182198 0.65236680 0.53897872 0.69454045 0.64999874 0.46876184 0.59222523 0.62268566 0.30225047 0.58506731 0.61040118 0.59473590 0.56841536 0.52729094 0.57012610 0.54058910 0.59205904 0.51066477 0.58287283 0.82511649 0.43386285 0.58496610 0.78295454 0.53605808 0.55297597 0.75132568 0.44750716 0.63217758 0.75553412 0.26677975 0.67982769 0.81455683 0.48200741 0.63428316 0.41558197 0.31631093 0.66459362 0.39477192 0.46721671 0.51636733 0.29143658 0.37690357 0.54905064 0.36674432 0.26487740 0.51831921 0.41773753 0.55693084 0.53618599 0.29871018 0.54975415 0.59460532 0.43410683 0.64317628 0.61855470 0.35928495 0.64142480 0.61618221 0.27188865 0.25948736 0.60070426 0.22114661 0.34369990 position of ions in cartesian coordinates (Angst): 6.78704430 10.48928340 5.19427020 8.40834570 7.87220060 4.49729835 4.50526740 9.06805740 3.72234300 19.74283530 12.97871960 6.99805920 17.19698160 11.61032860 8.09635890 17.55987210 15.49239020 6.95481795 8.36039040 9.73492560 4.57174140 5.42053260 10.67431120 3.99597015 10.91144190 10.65537040 5.69301345 13.23986250 9.33310340 4.97967120 11.51613960 8.28603940 7.54878270 18.42314430 11.58422160 6.62181450 19.15482720 14.65522420 6.27436290 18.83144490 8.45406680 6.22362105 16.74134070 6.50408440 5.18336550 16.64205870 7.36831500 8.11385760 8.80608240 10.32760500 3.09193215 9.31287510 10.28187820 5.80813950 6.17788140 11.22730160 2.60485530 4.35820890 11.87608460 4.43723865 17.44128840 11.88224700 5.26536105 18.99549870 10.02669780 6.61557990 18.89487000 14.39083500 4.64690085 20.36589750 15.78181360 6.41016315 11.81736870 9.19145120 6.06033750 10.76066070 9.13617160 8.84057790 12.96711000 11.07429420 4.31833320 17.34649110 7.52625520 6.48222180 17.73720210 7.71504100 9.39499260 17.75223450 5.22443020 4.57632810 6.49471260 9.91969900 6.08965530 7.10795850 11.48518800 5.54951685 8.08995900 10.81166040 2.63554320 8.24951850 7.40923300 5.48288835 9.36405900 7.49675660 4.09806195 7.61359680 7.52576840 3.81806970 3.70989930 9.19296360 2.97508605 4.04315700 8.73403040 4.66642380 5.17101750 8.25939340 3.38140230 5.61511170 11.65478100 1.94099265 3.52370310 11.58280520 4.82873010 11.08348590 11.05328280 4.25866395 11.23519770 11.78017080 6.59478705 14.48681040 9.26232120 5.81965470 13.34930640 8.11444260 3.91600680 10.59132750 7.21008100 7.20756780 12.76476300 7.74330280 8.13143190 9.80239740 9.47577360 8.74895895 11.24151360 9.72673280 9.52115220 13.80621270 11.58310320 4.71018030 12.08165010 11.78782940 4.37731080 19.55465940 13.04733600 8.08468080 20.83621350 12.99997480 7.03142760 17.76675690 12.45371320 4.53375705 17.55201930 12.20802360 8.92103850 17.05246080 10.54581880 8.55189150 16.21767300 11.84118080 7.65997155 17.48618490 16.50232980 6.50794275 17.54898300 15.65909080 8.04087120 16.58927910 15.02651360 6.71260740 18.96532740 15.11068240 4.00169625 20.39483070 16.29113660 7.23011115 19.02849480 8.31163940 4.74466395 19.93780860 7.89543840 7.00825065 15.49101990 5.82873160 5.65355355 16.47151920 7.33488640 3.97316100 15.54957630 8.35475060 8.35396260 16.08557970 5.97420360 8.24631225 17.83815960 8.68213660 9.64764420 18.55664100 7.18569900 9.62137200 18.48546630 5.43777300 3.89231040 18.02112780 4.42293220 5.15549850 -------------------------------------------------------------------------------------------------------- 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 563008. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7976. 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 2385 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) : 0.1440369E+04 (-0.4414847E+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 = 15101.36107930 -Hartree energ DENC = -20633.17333860 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.53027264 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.05141450 eigenvalues EBANDS = -1097.14741732 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1440.36913370 eV energy without entropy = 1440.42054820 energy(sigma->0) = 1440.38627187 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 408 total energy-change (2. order) :-0.1206365E+04 (-0.1129227E+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 = 15101.36107930 -Hartree energ DENC = -20633.17333860 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.53027264 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01478637 eigenvalues EBANDS = -2303.57813284 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 234.00461905 eV energy without entropy = 233.98983268 energy(sigma->0) = 233.99969026 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 372 total energy-change (2. order) :-0.5976710E+03 (-0.5937754E+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 = 15101.36107930 -Hartree energ DENC = -20633.17333860 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.53027264 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01298281 eigenvalues EBANDS = -2901.24737314 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -363.66642481 eV energy without entropy = -363.67940761 energy(sigma->0) = -363.67075241 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.6498714E+02 (-0.6469212E+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 = 15101.36107930 -Hartree energ DENC = -20633.17333860 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.53027264 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01557734 eigenvalues EBANDS = -2966.23710785 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -428.65356499 eV energy without entropy = -428.66914233 energy(sigma->0) = -428.65875744 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.1450336E+01 (-0.1447753E+01) number of electron 183.9999999 magnetization augmentation part 8.2490587 magnetization Broyden mixing: rms(total) = 0.42098E+01 rms(broyden)= 0.42073E+01 rms(prec ) = 0.43705E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15101.36107930 -Hartree energ DENC = -20633.17333860 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.53027264 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01529774 eigenvalues EBANDS = -2967.68716402 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -430.10390076 eV energy without entropy = -430.11919850 energy(sigma->0) = -430.10900001 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4512609E+02 (-0.1502733E+02) number of electron 184.0000002 magnetization augmentation part 6.3137162 magnetization Broyden mixing: rms(total) = 0.20535E+01 rms(broyden)= 0.20526E+01 rms(prec ) = 0.20908E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1304 1.1304 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15101.36107930 -Hartree energ DENC = -21057.56060834 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 448.57383862 PAW double counting = 9969.60040088 -9823.96750780 entropy T*S EENTRO = 0.02020702 eigenvalues EBANDS = -2518.24692976 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.97781447 eV energy without entropy = -384.99802150 energy(sigma->0) = -384.98455015 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.3316991E+01 (-0.1170727E+01) number of electron 184.0000001 magnetization augmentation part 6.0487991 magnetization Broyden mixing: rms(total) = 0.10303E+01 rms(broyden)= 0.10300E+01 rms(prec ) = 0.10556E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2792 1.2792 1.2792 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15101.36107930 -Hartree energ DENC = -21191.08471121 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 456.20464884 PAW double counting = 14587.00466186 -14441.96152762 entropy T*S EENTRO = 0.03576636 eigenvalues EBANDS = -2388.46244647 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.66082334 eV energy without entropy = -381.69658970 energy(sigma->0) = -381.67274546 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1440431E+01 (-0.1907039E+00) number of electron 184.0000002 magnetization augmentation part 6.1343328 magnetization Broyden mixing: rms(total) = 0.41440E+00 rms(broyden)= 0.41436E+00 rms(prec ) = 0.43288E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4814 2.2849 1.0797 1.0797 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15101.36107930 -Hartree energ DENC = -21267.05132796 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 460.23969746 PAW double counting = 16739.72996206 -16594.89035938 entropy T*S EENTRO = 0.03119147 eigenvalues EBANDS = -2314.88234046 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.22039192 eV energy without entropy = -380.25158340 energy(sigma->0) = -380.23078908 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.5526725E+00 (-0.5699611E-01) number of electron 184.0000002 magnetization augmentation part 6.1013374 magnetization Broyden mixing: rms(total) = 0.91027E-01 rms(broyden)= 0.90968E-01 rms(prec ) = 0.11059E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4326 2.2737 1.0462 1.0462 1.3641 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15101.36107930 -Hartree energ DENC = -21351.68993796 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 464.41265831 PAW double counting = 18310.28216286 -18165.72372507 entropy T*S EENTRO = 0.03688649 eigenvalues EBANDS = -2233.58854893 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.66771941 eV energy without entropy = -379.70460590 energy(sigma->0) = -379.68001491 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.6029094E-01 (-0.9305102E-02) number of electron 184.0000002 magnetization augmentation part 6.0920553 magnetization Broyden mixing: rms(total) = 0.62277E-01 rms(broyden)= 0.62260E-01 rms(prec ) = 0.78474E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4334 0.8936 1.0995 1.0995 2.0373 2.0373 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15101.36107930 -Hartree energ DENC = -21375.26823649 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 464.95363254 PAW double counting = 18349.17886161 -18204.55554174 entropy T*S EENTRO = 0.04034725 eigenvalues EBANDS = -2210.55927653 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.60742847 eV energy without entropy = -379.64777572 energy(sigma->0) = -379.62087755 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.2943139E-01 (-0.1891099E-02) number of electron 184.0000002 magnetization augmentation part 6.0934652 magnetization Broyden mixing: rms(total) = 0.50085E-01 rms(broyden)= 0.50013E-01 rms(prec ) = 0.64078E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3236 2.0857 2.0142 1.1281 1.1281 0.9124 0.6729 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15101.36107930 -Hartree energ DENC = -21395.24762984 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.28255156 PAW double counting = 18333.98845140 -18189.28943992 entropy T*S EENTRO = 0.03496430 eigenvalues EBANDS = -2190.94967947 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.57799708 eV energy without entropy = -379.61296138 energy(sigma->0) = -379.58965184 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) : 0.5767090E-02 (-0.1387160E-02) number of electron 184.0000002 magnetization augmentation part 6.0933244 magnetization Broyden mixing: rms(total) = 0.32532E-01 rms(broyden)= 0.32426E-01 rms(prec ) = 0.46017E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3666 2.4879 2.4879 1.1001 1.1001 0.9910 0.9910 0.4078 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15101.36107930 -Hartree energ DENC = -21403.43269556 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.41896234 PAW double counting = 18337.06645629 -18192.35601933 entropy T*S EENTRO = 0.03719468 eigenvalues EBANDS = -2182.90891329 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.57222999 eV energy without entropy = -379.60942466 energy(sigma->0) = -379.58462821 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.9603383E-02 (-0.1028741E-02) number of electron 184.0000002 magnetization augmentation part 6.0912199 magnetization Broyden mixing: rms(total) = 0.21429E-01 rms(broyden)= 0.21424E-01 rms(prec ) = 0.31667E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3891 2.8641 2.5686 1.1237 1.1237 1.0300 0.9770 0.9770 0.4482 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15101.36107930 -Hartree energ DENC = -21421.32744008 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.70302712 PAW double counting = 18328.86995371 -18184.12376280 entropy T*S EENTRO = 0.03458452 eigenvalues EBANDS = -2165.32177397 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.56262660 eV energy without entropy = -379.59721113 energy(sigma->0) = -379.57415478 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.4282116E-02 (-0.1341766E-02) number of electron 184.0000002 magnetization augmentation part 6.0884059 magnetization Broyden mixing: rms(total) = 0.31506E-01 rms(broyden)= 0.31419E-01 rms(prec ) = 0.37784E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3726 3.1413 2.5543 1.2743 1.2743 1.0391 1.0391 0.8949 0.5681 0.5681 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15101.36107930 -Hartree energ DENC = -21433.80927010 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.84773956 PAW double counting = 18310.61670639 -18165.85721783 entropy T*S EENTRO = 0.02806143 eigenvalues EBANDS = -2152.99571306 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.56690872 eV energy without entropy = -379.59497015 energy(sigma->0) = -379.57626253 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.7982194E-02 (-0.7924840E-03) number of electron 184.0000002 magnetization augmentation part 6.0883978 magnetization Broyden mixing: rms(total) = 0.12509E-01 rms(broyden)= 0.12408E-01 rms(prec ) = 0.17192E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4796 3.6636 2.6477 2.1483 0.9539 0.9539 1.0977 1.0977 1.0449 0.6253 0.5630 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15101.36107930 -Hartree energ DENC = -21444.10591670 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.92363786 PAW double counting = 18296.19151602 -18151.42445765 entropy T*S EENTRO = 0.02767822 eigenvalues EBANDS = -2142.79013356 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.57489091 eV energy without entropy = -379.60256914 energy(sigma->0) = -379.58411699 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.1005782E-01 (-0.5745642E-03) number of electron 184.0000002 magnetization augmentation part 6.0874642 magnetization Broyden mixing: rms(total) = 0.10864E-01 rms(broyden)= 0.10858E-01 rms(prec ) = 0.13275E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5120 4.5324 2.5446 2.3154 1.0156 1.0156 1.1371 0.9896 0.9896 0.8572 0.6871 0.5480 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15101.36107930 -Hartree energ DENC = -21453.12487218 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.98986922 PAW double counting = 18290.19985926 -18145.43244129 entropy T*S EENTRO = 0.02647494 eigenvalues EBANDS = -2133.84662357 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.58494873 eV energy without entropy = -379.61142367 energy(sigma->0) = -379.59377371 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.4762708E-02 (-0.1722755E-03) number of electron 184.0000002 magnetization augmentation part 6.0884194 magnetization Broyden mixing: rms(total) = 0.87382E-02 rms(broyden)= 0.87352E-02 rms(prec ) = 0.10383E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4711 4.6383 2.6470 2.3221 1.1298 1.1298 1.0261 1.0261 0.9779 0.8108 0.8108 0.5674 0.5674 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15101.36107930 -Hartree energ DENC = -21456.19460407 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.00395213 PAW double counting = 18288.71685260 -18143.94663555 entropy T*S EENTRO = 0.02620276 eigenvalues EBANDS = -2130.79826419 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.58971144 eV energy without entropy = -379.61591420 energy(sigma->0) = -379.59844569 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.4733688E-02 (-0.3701207E-04) number of electron 184.0000002 magnetization augmentation part 6.0882118 magnetization Broyden mixing: rms(total) = 0.53108E-02 rms(broyden)= 0.53086E-02 rms(prec ) = 0.68479E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5614 5.6155 2.6645 2.4006 1.2840 1.2080 1.2080 1.0217 1.0217 0.9460 0.9460 0.7653 0.6592 0.5575 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15101.36107930 -Hartree energ DENC = -21457.36139099 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.00362801 PAW double counting = 18291.70202842 -18146.93233096 entropy T*S EENTRO = 0.02609264 eigenvalues EBANDS = -2129.63525714 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.59444513 eV energy without entropy = -379.62053776 energy(sigma->0) = -379.60314267 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.6412558E-02 (-0.2938387E-04) number of electron 184.0000002 magnetization augmentation part 6.0879983 magnetization Broyden mixing: rms(total) = 0.27347E-02 rms(broyden)= 0.27294E-02 rms(prec ) = 0.38708E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6342 6.2409 2.8304 2.2652 2.2652 1.1392 1.1392 1.0790 1.0790 1.0407 0.9161 0.9161 0.7066 0.7066 0.5548 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15101.36107930 -Hartree energ DENC = -21459.61804640 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.00831701 PAW double counting = 18295.69591960 -18150.92454308 entropy T*S EENTRO = 0.02579836 eigenvalues EBANDS = -2127.39108806 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.60085768 eV energy without entropy = -379.62665604 energy(sigma->0) = -379.60945714 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.6943960E-02 (-0.4757633E-04) number of electron 184.0000002 magnetization augmentation part 6.0877909 magnetization Broyden mixing: rms(total) = 0.16874E-02 rms(broyden)= 0.16833E-02 rms(prec ) = 0.23127E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7264 7.1832 3.5596 2.2992 2.2992 1.0733 1.0733 0.9351 0.9351 1.1586 1.1586 1.1917 1.0498 0.7653 0.6561 0.5573 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15101.36107930 -Hartree energ DENC = -21460.98195406 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.00210042 PAW double counting = 18298.00202579 -18153.22955370 entropy T*S EENTRO = 0.02562837 eigenvalues EBANDS = -2126.02883336 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.60780164 eV energy without entropy = -379.63343001 energy(sigma->0) = -379.61634443 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.3698660E-02 (-0.2314203E-04) number of electron 184.0000002 magnetization augmentation part 6.0876407 magnetization Broyden mixing: rms(total) = 0.10409E-02 rms(broyden)= 0.10403E-02 rms(prec ) = 0.13642E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7365 7.3745 3.9301 2.3588 2.3588 1.2206 1.2206 0.9219 0.9219 1.1848 1.1848 1.1626 0.9870 0.9870 0.5566 0.6750 0.7392 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15101.36107930 -Hartree energ DENC = -21461.59874791 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.99676745 PAW double counting = 18299.21332954 -18154.44147049 entropy T*S EENTRO = 0.02564163 eigenvalues EBANDS = -2125.40980542 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.61150030 eV energy without entropy = -379.63714193 energy(sigma->0) = -379.62004751 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1399322E-02 (-0.5161829E-05) number of electron 184.0000002 magnetization augmentation part 6.0876948 magnetization Broyden mixing: rms(total) = 0.83553E-03 rms(broyden)= 0.83505E-03 rms(prec ) = 0.10546E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8093 8.0638 4.2034 2.4607 2.4607 1.6831 1.6831 1.1239 1.1239 0.9181 0.9181 1.0930 1.0930 1.0451 0.5570 0.6599 0.8714 0.8000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15101.36107930 -Hartree energ DENC = -21461.69098967 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.99389061 PAW double counting = 18299.28353123 -18154.51163391 entropy T*S EENTRO = 0.02562623 eigenvalues EBANDS = -2125.31610901 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.61289963 eV energy without entropy = -379.63852585 energy(sigma->0) = -379.62144170 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 273 total energy-change (2. order) :-0.9912470E-03 (-0.4528511E-05) number of electron 184.0000002 magnetization augmentation part 6.0878247 magnetization Broyden mixing: rms(total) = 0.59618E-03 rms(broyden)= 0.59546E-03 rms(prec ) = 0.70389E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8191 8.2718 4.6907 2.5871 2.5871 2.0763 1.1828 1.1828 0.9273 0.9273 1.1893 1.1421 1.1421 0.9243 0.9243 1.0088 0.5570 0.7621 0.6616 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15101.36107930 -Hartree energ DENC = -21461.81601164 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.99209508 PAW double counting = 18298.61450209 -18153.84231617 entropy T*S EENTRO = 0.02566475 eigenvalues EBANDS = -2125.19060987 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.61389087 eV energy without entropy = -379.63955563 energy(sigma->0) = -379.62244579 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.3627199E-03 (-0.1201044E-05) number of electron 184.0000002 magnetization augmentation part 6.0877784 magnetization Broyden mixing: rms(total) = 0.33253E-03 rms(broyden)= 0.33240E-03 rms(prec ) = 0.41435E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8281 8.3672 5.0033 2.6688 2.6688 1.9726 1.3138 1.3138 1.3659 1.1861 1.1861 1.0392 1.0392 0.9387 0.9387 0.5570 0.6608 0.8656 0.8656 0.7832 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15101.36107930 -Hartree energ DENC = -21461.84231235 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.99212566 PAW double counting = 18298.43754241 -18153.66554075 entropy T*S EENTRO = 0.02565149 eigenvalues EBANDS = -2125.16450495 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.61425359 eV energy without entropy = -379.63990508 energy(sigma->0) = -379.62280409 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.1913043E-03 (-0.9702601E-06) number of electron 184.0000002 magnetization augmentation part 6.0876977 magnetization Broyden mixing: rms(total) = 0.36351E-03 rms(broyden)= 0.36330E-03 rms(prec ) = 0.40833E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8346 8.3658 5.5549 2.9579 2.6104 2.0173 1.7513 1.1235 1.1235 1.0085 1.0085 1.2094 1.2094 0.9050 0.9050 0.5570 1.0167 1.0167 0.6598 0.8962 0.7961 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15101.36107930 -Hartree energ DENC = -21461.85885595 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.99220233 PAW double counting = 18298.55358344 -18153.78163176 entropy T*S EENTRO = 0.02565625 eigenvalues EBANDS = -2125.14818409 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.61444490 eV energy without entropy = -379.64010115 energy(sigma->0) = -379.62299698 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.9929516E-04 (-0.2981338E-06) number of electron 184.0000002 magnetization augmentation part 6.0876878 magnetization Broyden mixing: rms(total) = 0.28610E-03 rms(broyden)= 0.28605E-03 rms(prec ) = 0.31906E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8634 8.5729 5.6909 3.3347 2.6080 2.1394 1.9584 1.2268 1.2268 1.0801 1.0801 1.2434 1.2434 0.9213 0.9213 0.5570 1.0261 1.0261 0.6608 0.9186 0.9186 0.7764 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15101.36107930 -Hartree energ DENC = -21461.86594177 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.99211215 PAW double counting = 18298.60240416 -18153.83046582 entropy T*S EENTRO = 0.02566230 eigenvalues EBANDS = -2125.14110011 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.61454419 eV energy without entropy = -379.64020649 energy(sigma->0) = -379.62309829 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.6605719E-04 (-0.4148086E-06) number of electron 184.0000002 magnetization augmentation part 6.0877274 magnetization Broyden mixing: rms(total) = 0.14495E-03 rms(broyden)= 0.14475E-03 rms(prec ) = 0.16644E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8729 8.6298 6.0100 3.6171 2.5836 2.3014 1.7944 1.5305 1.5305 1.1385 1.1385 1.1397 1.1397 0.9236 0.9236 1.0384 1.0384 0.5570 0.6606 0.9907 0.7750 0.8712 0.8712 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15101.36107930 -Hartree energ DENC = -21461.87790422 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.99193477 PAW double counting = 18298.53200096 -18153.76002119 entropy T*S EENTRO = 0.02566054 eigenvalues EBANDS = -2125.12906601 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.61461025 eV energy without entropy = -379.64027079 energy(sigma->0) = -379.62316376 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.2908824E-04 (-0.1535112E-06) number of electron 184.0000002 magnetization augmentation part 6.0877211 magnetization Broyden mixing: rms(total) = 0.94959E-04 rms(broyden)= 0.94824E-04 rms(prec ) = 0.10896E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8780 8.7401 6.2476 3.6843 2.4885 2.3416 2.3416 1.1740 1.1740 1.3992 1.3417 1.3417 1.1131 1.1131 0.9258 0.9258 1.0692 1.0692 0.5570 0.6605 0.9085 0.9085 0.8814 0.7869 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15101.36107930 -Hartree energ DENC = -21461.88635995 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.99209470 PAW double counting = 18298.52765078 -18153.75568945 entropy T*S EENTRO = 0.02565523 eigenvalues EBANDS = -2125.12077554 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.61463934 eV energy without entropy = -379.64029457 energy(sigma->0) = -379.62319108 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1542164E-04 (-0.8839863E-07) number of electron 184.0000002 magnetization augmentation part 6.0877047 magnetization Broyden mixing: rms(total) = 0.97960E-04 rms(broyden)= 0.97874E-04 rms(prec ) = 0.10871E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8904 8.8122 6.4881 3.9964 2.6227 2.6227 2.1976 1.6762 1.1137 1.1137 1.1931 1.1931 1.3072 1.3072 0.9268 0.9268 1.0674 1.0674 0.5570 0.6606 0.9865 0.9865 0.8857 0.8857 0.7754 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15101.36107930 -Hartree energ DENC = -21461.88735750 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.99209241 PAW double counting = 18298.49732393 -18153.72536278 entropy T*S EENTRO = 0.02565162 eigenvalues EBANDS = -2125.11978734 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.61465476 eV energy without entropy = -379.64030638 energy(sigma->0) = -379.62320530 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1085422E-04 (-0.4295766E-07) number of electron 184.0000002 magnetization augmentation part 6.0877093 magnetization Broyden mixing: rms(total) = 0.49503E-04 rms(broyden)= 0.49489E-04 rms(prec ) = 0.57001E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9050 8.8754 6.8125 4.4024 2.8786 2.4766 2.2490 1.1626 1.1626 1.4676 1.3592 1.3592 1.2010 1.2010 1.2312 1.2312 0.9260 0.9260 0.5570 1.0344 1.0344 0.6605 0.9292 0.7813 0.8527 0.8527 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15101.36107930 -Hartree energ DENC = -21461.89093162 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.99205574 PAW double counting = 18298.44374847 -18153.67176083 entropy T*S EENTRO = 0.02565162 eigenvalues EBANDS = -2125.11621388 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.61466561 eV energy without entropy = -379.64031724 energy(sigma->0) = -379.62321616 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.5984799E-05 (-0.3726262E-07) number of electron 184.0000002 magnetization augmentation part 6.0877093 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15101.36107930 -Hartree energ DENC = -21461.89213851 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.99200860 PAW double counting = 18298.43128559 -18153.65928149 entropy T*S EENTRO = 0.02565230 eigenvalues EBANDS = -2125.11498300 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.61467160 eV energy without entropy = -379.64032390 energy(sigma->0) = -379.62322237 -------------------------------------------------------------------------------------------------------- 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 -57.3273 2 -57.4106 3 -57.8926 4 -57.9760 5 -57.6329 6 -57.8417 7 -92.9236 8 -93.3154 9 -93.0130 10 -93.6696 11 -92.8445 12 -93.6767 13 -93.6795 14 -93.1666 15 -92.7595 16 -92.9564 17 -79.4164 18 -79.4813 19 -80.3653 20 -80.1430 21 -79.8367 22 -79.9815 23 -80.3213 24 -80.2825 25 -71.9831 26 -72.3267 27 -72.2988 28 -71.9963 29 -72.4438 30 -71.9966 31 -41.6103 32 -41.4551 33 -43.4976 34 -41.1795 35 -41.1517 36 -41.2612 37 -41.7148 38 -41.7402 39 -41.6749 40 -44.6992 41 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----------------------------------------------------------------------------------- 6.78704 10.48928 5.19427 -0.316532 0.028948 -0.020100 8.40835 7.87220 4.49730 -0.079748 -0.067954 -0.033049 4.50527 9.06806 3.72234 -0.080028 -0.002901 -0.004980 19.74284 12.97872 6.99806 -1.531270 0.339732 0.190477 17.19698 11.61033 8.09636 0.103053 -2.349349 -0.472936 17.55987 15.49239 6.95482 0.090557 -0.032753 -0.055625 8.36039 9.73493 4.57174 -0.040337 -0.100256 0.214776 5.42053 10.67431 3.99597 -0.078847 0.007972 -0.043510 10.91144 10.65537 5.69301 -0.631349 -0.682229 0.100709 13.23986 9.33310 4.97967 -1.301529 0.362687 -0.295533 11.51614 8.28604 7.54878 0.080105 0.412813 -0.232262 18.42314 11.58422 6.62181 -0.414293 0.010513 0.231330 19.15483 14.65522 6.27436 -0.715761 -0.009870 0.108208 18.83144 8.45407 6.22362 -0.305161 -0.888141 -0.568931 16.74134 6.50408 5.18337 0.278172 -0.333685 -0.495766 16.64206 7.36831 8.11386 0.080073 -0.155608 -0.398360 8.80608 10.32760 3.09193 0.020747 -0.053966 0.116728 9.31288 10.28188 5.80814 0.340996 -0.096288 0.360245 6.17788 11.22730 2.60486 -0.088063 0.001634 -0.011431 4.35821 11.87608 4.43724 -0.137351 0.056593 -0.110766 17.44129 11.88225 5.26536 0.872010 0.048271 0.487146 18.99550 10.02670 6.61558 -0.210164 1.018764 -0.156589 18.89487 14.39083 4.64690 0.236250 -0.257690 -0.032026 20.36590 15.78181 6.41016 0.221204 -0.038615 -0.181152 11.81737 9.19145 6.06034 0.796513 0.349124 -0.417654 10.76066 9.13617 8.84058 -0.265036 0.484610 0.196553 12.96711 11.07429 4.31833 2.171144 1.199604 1.168733 17.34649 7.52626 6.48222 0.060869 0.367221 0.761165 17.73720 7.71504 9.39499 -0.551209 -0.109029 -0.281164 17.75223 5.22443 4.57633 0.117015 0.090911 0.091966 6.49471 9.91970 6.08966 -0.132903 -0.008329 0.006823 7.10796 11.48519 5.54952 -0.095828 -0.044638 -0.051657 8.08996 10.81166 2.63554 -0.101823 0.066641 -0.031085 8.24952 7.40923 5.48289 -0.011898 0.025464 -0.013174 9.36406 7.49676 4.09806 -0.021797 0.098007 0.020022 7.61360 7.52577 3.81807 0.005965 -0.094015 -0.002170 3.70990 9.19296 2.97509 -0.089300 -0.076049 -0.049569 4.04316 8.73403 4.66642 -0.026267 -0.010982 -0.051015 5.17102 8.25939 3.38140 -0.004886 0.079803 -0.004372 5.61511 11.65478 1.94099 -0.010009 0.031281 -0.048122 3.52370 11.58281 4.82873 -0.142219 0.041143 0.047154 11.08349 11.05328 4.25866 -2.391120 -0.477736 0.248025 11.23520 11.78017 6.59479 -0.052604 0.176475 0.179348 14.48681 9.26232 5.81965 -0.039493 0.292070 -0.357461 13.34931 8.11444 3.91601 -0.252043 1.469513 0.856297 10.59133 7.21008 7.20757 -0.350556 -0.479714 -0.134980 12.76476 7.74330 8.13143 0.286860 -0.008844 -0.149307 9.80240 9.47577 8.74896 0.035865 -0.150846 -0.097772 11.24151 9.72673 9.52115 0.171425 -0.191677 -0.243541 13.80621 11.58310 4.71018 -0.417095 -0.322519 -0.656453 12.08165 11.78783 4.37731 3.245629 -2.312484 -0.466450 19.55466 13.04734 8.08468 -0.256161 0.185064 0.167571 20.83621 12.99997 7.03143 0.217952 -0.595097 -0.883325 17.76676 12.45371 4.53376 0.070769 -0.178090 0.499796 17.55202 12.20802 8.92104 -0.270394 0.731596 0.351833 17.05246 10.54582 8.55189 0.358788 1.439165 -0.827195 16.21767 11.84118 7.65997 -0.131346 0.532080 0.453179 17.48618 16.50233 6.50794 0.232998 -0.083436 -0.058010 17.54898 15.65909 8.04087 0.158833 -0.097084 0.145192 16.58928 15.02651 6.71261 0.284360 -0.326280 -0.062822 18.96533 15.11068 4.00170 0.018447 0.086317 0.150669 20.39483 16.29114 7.23011 0.029303 0.164811 0.136375 19.02849 8.31164 4.74466 0.123824 -0.002330 0.050206 19.93781 7.89544 7.00825 0.279717 -0.417066 0.133125 15.49102 5.82873 5.65355 0.067987 0.183273 0.163613 16.47152 7.33489 3.97316 -0.000763 0.062989 0.075084 15.54958 8.35475 8.35396 -0.030775 0.038229 -0.137373 16.08558 5.97420 8.24631 0.179626 0.207950 -0.041592 17.83816 8.68214 9.64764 0.126746 0.499868 0.290563 18.55664 7.18570 9.62137 0.529055 -0.371118 0.064558 18.48547 5.43777 3.89231 -0.225301 -0.043654 0.267807 18.02113 4.42293 5.15550 -0.091594 0.279183 -0.155994 ----------------------------------------------------------------------------------- total drift: 0.026209 -0.041738 0.000460 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -379.6146715987 eV energy without entropy= -379.6403239037 energy(sigma->0) = -379.62322237 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.674 1.515 0.014 2.203 2 0.672 1.505 0.017 2.193 3 0.672 1.505 0.017 2.194 4 0.669 1.454 0.013 2.136 5 0.669 1.478 0.016 2.163 6 0.670 1.485 0.017 2.172 7 0.674 0.976 0.338 1.988 8 0.676 0.974 0.326 1.976 9 0.683 0.967 0.287 1.937 10 0.672 0.874 0.182 1.728 11 0.679 0.985 0.237 1.901 12 0.657 0.897 0.294 1.848 13 0.667 0.930 0.307 1.905 14 0.673 0.961 0.276 1.911 15 0.677 0.969 0.232 1.878 16 0.678 0.969 0.229 1.876 17 1.244 2.950 0.010 4.204 18 1.246 2.962 0.007 4.215 19 1.242 2.951 0.010 4.204 20 1.246 2.945 0.011 4.202 21 1.244 2.925 0.009 4.178 22 1.238 2.972 0.005 4.215 23 1.239 2.956 0.010 4.205 24 1.245 2.949 0.011 4.205 25 0.973 2.169 0.006 3.148 26 0.963 2.233 0.014 3.209 27 0.984 2.106 0.012 3.102 28 0.974 2.170 0.006 3.149 29 0.962 2.254 0.014 3.231 30 0.961 2.224 0.013 3.198 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.160 33 0.149 0.006 0.000 0.155 34 0.162 0.002 0.000 0.164 35 0.160 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 0.163 39 0.161 0.002 0.000 0.163 40 0.155 0.006 0.000 0.161 41 0.156 0.006 0.000 0.162 42 0.157 0.001 0.000 0.158 43 0.153 0.001 0.000 0.154 44 0.148 0.001 0.000 0.149 45 0.137 0.000 0.000 0.137 46 0.156 0.001 0.000 0.157 47 0.152 0.001 0.000 0.153 48 0.160 0.004 0.000 0.164 49 0.160 0.004 0.000 0.164 50 0.155 0.003 0.000 0.158 51 0.130 0.003 0.000 0.134 52 0.160 0.002 0.000 0.163 53 0.159 0.002 0.000 0.161 54 0.148 0.005 0.000 0.154 55 0.166 0.002 0.000 0.169 56 0.151 0.002 0.000 0.152 57 0.162 0.002 0.000 0.164 58 0.161 0.002 0.000 0.163 59 0.163 0.002 0.000 0.165 60 0.161 0.002 0.000 0.163 61 0.154 0.006 0.000 0.160 62 0.156 0.006 0.000 0.162 63 0.152 0.001 0.000 0.153 64 0.156 0.001 0.000 0.156 65 0.151 0.001 0.000 0.151 66 0.151 0.001 0.000 0.152 67 0.152 0.001 0.000 0.153 68 0.150 0.001 0.000 0.150 69 0.164 0.004 0.000 0.169 70 0.165 0.004 0.000 0.169 71 0.159 0.004 0.000 0.163 72 0.159 0.004 0.000 0.164 -------------------------------------------------- tot 33.08 55.32 2.95 91.34 total amount of memory used by VASP MPI-rank0 563008. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7976. 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): 679.887 User time (sec): 607.212 System time (sec): 72.675 Elapsed time (sec): 680.040 Maximum memory used (kb): 1292648. Average memory used (kb): N/A Minor page faults: 358496 Major page faults: 0 Voluntary context switches: 12504