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 05:51:19 running on 3 total cores distrk: each k-point on 3 cores, 1 groups distr: one band on NCORE= 1 cores, 3 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.77 1.11 0.73 0.75 0.32 NPAR = 3 POTCAR: PAW_PBE C 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE C 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.30 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06 0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06 1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06 1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE C 08Apr2002 : energy of atom 1 EATOM= -147.1560 kinetic energy error for atom= 0.0288 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 5 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.223 0.525 0.339- 31 1.10 32 1.11 8 1.86 7 1.88 2 0.275 0.395 0.290- 34 1.10 36 1.10 35 1.10 7 1.87 3 0.145 0.454 0.240- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.646 0.643 0.474- 53 1.10 52 1.11 12 1.81 13 1.86 5 0.557 0.587 0.506- 55 1.12 57 1.13 56 1.18 12 1.84 6 0.587 0.777 0.473- 60 1.10 59 1.10 58 1.10 13 1.89 7 0.277 0.488 0.297- 18 1.65 17 1.65 2 1.87 1 1.88 8 0.176 0.534 0.258- 20 1.66 19 1.68 1 1.86 3 1.87 9 0.367 0.538 0.372- 42 1.48 43 1.50 18 1.65 25 1.75 10 0.449 0.468 0.355- 45 1.47 44 1.54 25 1.73 27 1.87 11 0.382 0.419 0.499- 47 1.50 46 1.50 26 1.73 25 1.75 12 0.607 0.580 0.435- 22 1.64 21 1.68 4 1.81 5 1.84 13 0.636 0.729 0.428- 24 1.66 23 1.68 4 1.86 6 1.89 14 0.629 0.423 0.423- 64 1.49 63 1.51 22 1.64 28 1.74 15 0.563 0.322 0.352- 65 1.49 66 1.50 30 1.73 28 1.74 16 0.558 0.368 0.548- 67 1.49 68 1.50 29 1.71 28 1.78 17 0.289 0.520 0.199- 33 0.98 7 1.65 18 0.315 0.510 0.369- 9 1.65 7 1.65 19 0.201 0.561 0.164- 40 0.97 8 1.68 20 0.141 0.595 0.286- 41 0.97 8 1.66 21 0.592 0.587 0.328- 54 0.99 12 1.68 22 0.621 0.501 0.450- 14 1.64 12 1.64 23 0.631 0.716 0.318- 61 0.97 13 1.68 24 0.683 0.772 0.443- 62 0.97 13 1.66 25 0.399 0.471 0.412- 10 1.73 11 1.75 9 1.75 26 0.353 0.458 0.585- 49 1.02 48 1.02 11 1.73 27 0.452 0.560 0.335- 51 1.05 50 1.17 10 1.87 28 0.583 0.372 0.440- 14 1.74 15 1.74 16 1.78 29 0.594 0.387 0.633- 69 1.02 70 1.02 16 1.71 30 0.598 0.259 0.314- 72 1.01 71 1.02 15 1.73 31 0.211 0.497 0.397- 1 1.10 32 0.231 0.576 0.363- 1 1.11 33 0.264 0.542 0.168- 17 0.98 34 0.270 0.372 0.356- 2 1.10 35 0.307 0.376 0.264- 2 1.10 36 0.248 0.378 0.246- 2 1.10 37 0.118 0.461 0.190- 3 1.10 38 0.129 0.437 0.302- 3 1.10 39 0.167 0.414 0.217- 3 1.10 40 0.182 0.583 0.121- 19 0.97 41 0.113 0.582 0.311- 20 0.97 42 0.383 0.557 0.282- 9 1.48 43 0.368 0.596 0.434- 9 1.50 44 0.481 0.431 0.418- 10 1.54 45 0.457 0.441 0.265- 10 1.47 46 0.350 0.369 0.459- 11 1.50 47 0.422 0.386 0.537- 11 1.50 48 0.322 0.475 0.572- 26 1.02 49 0.369 0.489 0.628- 26 1.02 50 0.491 0.564 0.322- 27 1.17 51 0.444 0.583 0.397- 27 1.05 52 0.635 0.642 0.545- 4 1.11 53 0.680 0.627 0.464- 4 1.10 54 0.605 0.625 0.296- 21 0.99 55 0.555 0.585 0.580- 5 1.12 56 0.551 0.532 0.480- 5 1.18 57 0.533 0.625 0.476- 5 1.13 58 0.587 0.828 0.444- 6 1.10 59 0.589 0.783 0.546- 6 1.10 60 0.555 0.753 0.458- 6 1.10 61 0.638 0.754 0.279- 23 0.97 62 0.683 0.805 0.490- 24 0.97 63 0.640 0.418 0.325- 14 1.51 64 0.668 0.403 0.478- 14 1.49 65 0.521 0.290 0.385- 15 1.49 66 0.555 0.366 0.273- 15 1.50 67 0.522 0.418 0.558- 16 1.49 68 0.541 0.298 0.559- 16 1.50 69 0.600 0.435 0.649- 29 1.02 70 0.621 0.358 0.648- 29 1.02 71 0.622 0.271 0.270- 30 1.02 72 0.607 0.222 0.355- 30 1.01 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) 0.222943890 0.525458600 0.338754430 0.275032030 0.395075720 0.290351280 0.144865230 0.454270490 0.240105870 0.645508250 0.643227880 0.473986340 0.557052310 0.586859770 0.506113460 0.587461600 0.777107850 0.473335730 0.276564730 0.488278080 0.296857190 0.176453870 0.533943230 0.257861210 0.367262710 0.537727760 0.371829460 0.449179510 0.468004450 0.354959210 0.381678470 0.419423370 0.498959680 0.606968270 0.580154370 0.435493580 0.636417100 0.728594700 0.428029180 0.628657360 0.423030590 0.422854590 0.563220920 0.322290700 0.352455340 0.558246760 0.368065410 0.547984190 0.289302760 0.520445120 0.198616640 0.315452180 0.510325300 0.368877560 0.200959440 0.560621590 0.163964000 0.141003790 0.594525640 0.285588560 0.592215980 0.586948030 0.327798650 0.621145550 0.501478550 0.449603330 0.631248760 0.716173850 0.318024150 0.683271280 0.771574930 0.443054230 0.399363610 0.471326570 0.412284130 0.353151580 0.457876380 0.584708860 0.452262110 0.560170860 0.335336190 0.582581450 0.371558500 0.440133950 0.593928570 0.386749830 0.632982150 0.597714900 0.259270550 0.313605470 0.211461640 0.496851920 0.397315420 0.231135610 0.576247860 0.362777120 0.264099250 0.541637970 0.168140420 0.269780870 0.371906570 0.355970350 0.306695660 0.375888540 0.263626710 0.248256070 0.378237550 0.245562630 0.118336170 0.460627580 0.190137530 0.129257740 0.436761120 0.302404140 0.167088720 0.414181520 0.216655470 0.182143990 0.582992540 0.120550610 0.112599270 0.581976270 0.311374630 0.383249180 0.557137890 0.282202320 0.367693890 0.596348060 0.434417670 0.481084430 0.430722530 0.418162750 0.456529810 0.441117460 0.264662840 0.350391790 0.369142920 0.458841010 0.422319690 0.386260140 0.536604460 0.321851430 0.475101850 0.572486740 0.369246570 0.489039940 0.627515260 0.490641770 0.563637670 0.322132390 0.444285050 0.582765360 0.396627910 0.635447570 0.642235810 0.545237950 0.680103900 0.626994220 0.463879900 0.605311200 0.625473820 0.296261640 0.554982600 0.584593770 0.580317910 0.551053030 0.532194300 0.479541780 0.533189790 0.624604560 0.476199680 0.586557020 0.827652040 0.443878010 0.589346810 0.783065760 0.546251820 0.555186580 0.753429610 0.458212780 0.638326730 0.753582650 0.279401860 0.683004930 0.805009220 0.489606360 0.639507110 0.418496380 0.324922080 0.667755410 0.402859270 0.477501750 0.521303200 0.290409270 0.385030240 0.554813600 0.365557820 0.272712320 0.521584220 0.417749170 0.557738040 0.540703400 0.298419750 0.558774240 0.599555880 0.435462420 0.649175610 0.620931960 0.357905430 0.647893420 0.622416700 0.270825030 0.269966680 0.607332660 0.221640720 0.354627050 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) 0.22294389 0.52545860 0.33875443 0.27503203 0.39507572 0.29035128 0.14486523 0.45427049 0.24010587 0.64550825 0.64322788 0.47398634 0.55705231 0.58685977 0.50611346 0.58746160 0.77710785 0.47333573 0.27656473 0.48827808 0.29685719 0.17645387 0.53394323 0.25786121 0.36726271 0.53772776 0.37182946 0.44917951 0.46800445 0.35495921 0.38167847 0.41942337 0.49895968 0.60696827 0.58015437 0.43549358 0.63641710 0.72859470 0.42802918 0.62865736 0.42303059 0.42285459 0.56322092 0.32229070 0.35245534 0.55824676 0.36806541 0.54798419 0.28930276 0.52044512 0.19861664 0.31545218 0.51032530 0.36887756 0.20095944 0.56062159 0.16396400 0.14100379 0.59452564 0.28558856 0.59221598 0.58694803 0.32779865 0.62114555 0.50147855 0.44960333 0.63124876 0.71617385 0.31802415 0.68327128 0.77157493 0.44305423 0.39936361 0.47132657 0.41228413 0.35315158 0.45787638 0.58470886 0.45226211 0.56017086 0.33533619 0.58258145 0.37155850 0.44013395 0.59392857 0.38674983 0.63298215 0.59771490 0.25927055 0.31360547 0.21146164 0.49685192 0.39731542 0.23113561 0.57624786 0.36277712 0.26409925 0.54163797 0.16814042 0.26978087 0.37190657 0.35597035 0.30669566 0.37588854 0.26362671 0.24825607 0.37823755 0.24556263 0.11833617 0.46062758 0.19013753 0.12925774 0.43676112 0.30240414 0.16708872 0.41418152 0.21665547 0.18214399 0.58299254 0.12055061 0.11259927 0.58197627 0.31137463 0.38324918 0.55713789 0.28220232 0.36769389 0.59634806 0.43441767 0.48108443 0.43072253 0.41816275 0.45652981 0.44111746 0.26466284 0.35039179 0.36914292 0.45884101 0.42231969 0.38626014 0.53660446 0.32185143 0.47510185 0.57248674 0.36924657 0.48903994 0.62751526 0.49064177 0.56363767 0.32213239 0.44428505 0.58276536 0.39662791 0.63544757 0.64223581 0.54523795 0.68010390 0.62699422 0.46387990 0.60531120 0.62547382 0.29626164 0.55498260 0.58459377 0.58031791 0.55105303 0.53219430 0.47954178 0.53318979 0.62460456 0.47619968 0.58655702 0.82765204 0.44387801 0.58934681 0.78306576 0.54625182 0.55518658 0.75342961 0.45821278 0.63832673 0.75358265 0.27940186 0.68300493 0.80500922 0.48960636 0.63950711 0.41849638 0.32492208 0.66775541 0.40285927 0.47750175 0.52130320 0.29040927 0.38503024 0.55481360 0.36555782 0.27271232 0.52158422 0.41774917 0.55773804 0.54070340 0.29841975 0.55877424 0.59955588 0.43546242 0.64917561 0.62093196 0.35790543 0.64789342 0.62241670 0.27082503 0.26996668 0.60733266 0.22164072 0.35462705 position of ions in cartesian coordinates (Angst): 6.68831670 10.50917200 5.08131645 8.25096090 7.90151440 4.35526920 4.34595690 9.08540980 3.60158805 19.36524750 12.86455760 7.10979510 16.71156930 11.73719540 7.59170190 17.62384800 15.54215700 7.10003595 8.29694190 9.76556160 4.45285785 5.29361610 10.67886460 3.86791815 11.01788130 10.75455520 5.57744190 13.47538530 9.36008900 5.32438815 11.45035410 8.38846740 7.48439520 18.20904810 11.60308740 6.53240370 19.09251300 14.57189400 6.42043770 18.85972080 8.46061180 6.34281885 16.89662760 6.44581400 5.28683010 16.74740280 7.36130820 8.21976285 8.67908280 10.40890240 2.97924960 9.46356540 10.20650600 5.53316340 6.02878320 11.21243180 2.45946000 4.23011370 11.89051280 4.28382840 17.76647940 11.73896060 4.91697975 18.63436650 10.02957100 6.74404995 18.93746280 14.32347700 4.77036225 20.49813840 15.43149860 6.64581345 11.98090830 9.42653140 6.18426195 10.59454740 9.15752760 8.77063290 13.56786330 11.20341720 5.03004285 17.47744350 7.43117000 6.60200925 17.81785710 7.73499660 9.49473225 17.93144700 5.18541100 4.70408205 6.34384920 9.93703840 5.95973130 6.93406830 11.52495720 5.44165680 7.92297750 10.83275940 2.52210630 8.09342610 7.43813140 5.33955525 9.20086980 7.51777080 3.95440065 7.44768210 7.56475100 3.68343945 3.55008510 9.21255160 2.85206295 3.87773220 8.73522240 4.53606210 5.01266160 8.28363040 3.24983205 5.46431970 11.65985080 1.80825915 3.37797810 11.63952540 4.67061945 11.49747540 11.14275780 4.23303480 11.03081670 11.92696120 6.51626505 14.43253290 8.61445060 6.27244125 13.69589430 8.82234920 3.96994260 10.51175370 7.38285840 6.88261515 12.66959070 7.72520280 8.04906690 9.65554290 9.50203700 8.58730110 11.07739710 9.78079880 9.41272890 14.71925310 11.27275340 4.83198585 13.32855150 11.65530720 5.94941865 19.06342710 12.84471620 8.17856925 20.40311700 12.53988440 6.95819850 18.15933600 12.50947640 4.44392460 16.64947800 11.69187540 8.70476865 16.53159090 10.64388600 7.19312670 15.99569370 12.49209120 7.14299520 17.59671060 16.55304080 6.65817015 17.68040430 15.66131520 8.19377730 16.65559740 15.06859220 6.87319170 19.14980190 15.07165300 4.19102790 20.49014790 16.10018440 7.34409540 19.18521330 8.36992760 4.87383120 20.03266230 8.05718540 7.16252625 15.63909600 5.80818540 5.77545360 16.64440800 7.31115640 4.09068480 15.64752660 8.35498340 8.36607060 16.22110200 5.96839500 8.38161360 17.98667640 8.70924840 9.73763415 18.62795880 7.15810860 9.71840130 18.67250100 5.41650060 4.04950020 18.21997980 4.43281440 5.31940575 -------------------------------------------------------------------------------------------------------- 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 563020. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7988. 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 2395 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) : 0.1443102E+04 (-0.4421277E+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 = 15265.40364445 -Hartree energ DENC = -20790.13198561 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.01209770 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01814509 eigenvalues EBANDS = -1102.04961077 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1443.10224305 eV energy without entropy = 1443.08409796 energy(sigma->0) = 1443.09619468 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 417 total energy-change (2. order) :-0.1210719E+04 (-0.1137005E+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 = 15265.40364445 -Hartree energ DENC = -20790.13198561 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.01209770 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.01354646 eigenvalues EBANDS = -2312.73644338 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 232.38371888 eV energy without entropy = 232.39726534 energy(sigma->0) = 232.38823437 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) :-0.5934139E+03 (-0.5884960E+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 = 15265.40364445 -Hartree energ DENC = -20790.13198561 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.01209770 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02532011 eigenvalues EBANDS = -2906.18925847 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -361.03022963 eV energy without entropy = -361.05554974 energy(sigma->0) = -361.03866967 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.6924937E+02 (-0.6900592E+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 = 15265.40364445 -Hartree energ DENC = -20790.13198561 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.01209770 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01231064 eigenvalues EBANDS = -2975.42561737 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -430.27959801 eV energy without entropy = -430.29190865 energy(sigma->0) = -430.28370156 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.1571224E+01 (-0.1568011E+01) number of electron 183.9999904 magnetization augmentation part 8.2280719 magnetization Broyden mixing: rms(total) = 0.42376E+01 rms(broyden)= 0.42352E+01 rms(prec ) = 0.43968E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15265.40364445 -Hartree energ DENC = -20790.13198561 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.01209770 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01235967 eigenvalues EBANDS = -2976.99688999 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -431.85082160 eV energy without entropy = -431.86318126 energy(sigma->0) = -431.85494149 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4514955E+02 (-0.1476377E+02) number of electron 183.9999919 magnetization augmentation part 6.3204745 magnetization Broyden mixing: rms(total) = 0.20680E+01 rms(broyden)= 0.20672E+01 rms(prec ) = 0.21057E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1450 1.1450 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15265.40364445 -Hartree energ DENC = -21215.61255179 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 448.99908613 PAW double counting = 10098.36584855 -9952.80752951 entropy T*S EENTRO = 0.04608077 eigenvalues EBANDS = -2526.33755320 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -386.70126899 eV energy without entropy = -386.74734976 energy(sigma->0) = -386.71662925 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3358912E+01 (-0.1197475E+01) number of electron 183.9999920 magnetization augmentation part 6.0476701 magnetization Broyden mixing: rms(total) = 0.10349E+01 rms(broyden)= 0.10347E+01 rms(prec ) = 0.10605E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2833 1.2833 1.2833 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15265.40364445 -Hartree energ DENC = -21354.54855875 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 456.87323499 PAW double counting = 14915.27690684 -14770.38705065 entropy T*S EENTRO = 0.03783188 eigenvalues EBANDS = -2391.24007097 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.34235661 eV energy without entropy = -383.38018849 energy(sigma->0) = -383.35496723 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1443235E+01 (-0.2548178E+00) number of electron 183.9999920 magnetization augmentation part 6.1350840 magnetization Broyden mixing: rms(total) = 0.43349E+00 rms(broyden)= 0.43342E+00 rms(prec ) = 0.45242E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4573 2.2438 1.0640 1.0640 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15265.40364445 -Hartree energ DENC = -21429.33004672 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 460.85024213 PAW double counting = 17133.65929055 -16988.97593558 entropy T*S EENTRO = 0.03387183 eigenvalues EBANDS = -2318.78189404 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.89912178 eV energy without entropy = -381.93299361 energy(sigma->0) = -381.91041239 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5465419E+00 (-0.8848930E-01) number of electron 183.9999920 magnetization augmentation part 6.1146117 magnetization Broyden mixing: rms(total) = 0.10109E+00 rms(broyden)= 0.10102E+00 rms(prec ) = 0.12156E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3547 2.2956 1.0080 1.0080 1.1074 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15265.40364445 -Hartree energ DENC = -21510.95298276 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 464.82314308 PAW double counting = 18775.25470357 -18630.84921347 entropy T*S EENTRO = 0.01938364 eigenvalues EBANDS = -2240.29296396 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.35257984 eV energy without entropy = -381.37196348 energy(sigma->0) = -381.35904106 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.7644168E-01 (-0.1267899E-01) number of electron 183.9999920 magnetization augmentation part 6.1029249 magnetization Broyden mixing: rms(total) = 0.95356E-01 rms(broyden)= 0.95285E-01 rms(prec ) = 0.11152E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2352 2.2578 1.2206 0.9371 0.9371 0.8237 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15265.40364445 -Hartree energ DENC = -21534.06644237 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.48002926 PAW double counting = 18884.27690662 -18739.84888985 entropy T*S EENTRO = 0.04696801 eigenvalues EBANDS = -2217.81005988 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.27613816 eV energy without entropy = -381.32310617 energy(sigma->0) = -381.29179416 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.8555646E-02 (-0.3443561E-01) number of electron 183.9999920 magnetization augmentation part 6.0959338 magnetization Broyden mixing: rms(total) = 0.11350E+00 rms(broyden)= 0.11326E+00 rms(prec ) = 0.13054E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1560 2.1958 1.5165 1.0526 1.0526 0.7029 0.4157 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15265.40364445 -Hartree energ DENC = -21543.53690897 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.61346853 PAW double counting = 18865.17811084 -18720.70822027 entropy T*S EENTRO = 0.04698030 eigenvalues EBANDS = -2208.50636299 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.26758251 eV energy without entropy = -381.31456282 energy(sigma->0) = -381.28324261 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3292817E-01 (-0.1191622E-01) number of electron 183.9999920 magnetization augmentation part 6.0993816 magnetization Broyden mixing: rms(total) = 0.61968E-01 rms(broyden)= 0.61819E-01 rms(prec ) = 0.75079E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1006 2.2093 1.5599 1.1048 1.1048 0.8685 0.4285 0.4285 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15265.40364445 -Hartree energ DENC = -21555.18697202 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.81033851 PAW double counting = 18856.28510934 -18711.77813638 entropy T*S EENTRO = 0.05119603 eigenvalues EBANDS = -2197.06153987 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.23465435 eV energy without entropy = -381.28585037 energy(sigma->0) = -381.25171969 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 372 total energy-change (2. order) : 0.7489209E-02 (-0.6366092E-02) number of electron 183.9999920 magnetization augmentation part 6.0956881 magnetization Broyden mixing: rms(total) = 0.60086E-01 rms(broyden)= 0.60016E-01 rms(prec ) = 0.73696E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1938 2.4055 2.4055 1.0885 1.0885 0.8579 0.8579 0.4943 0.3520 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15265.40364445 -Hartree energ DENC = -21563.45156655 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.96565601 PAW double counting = 18864.91240343 -18720.39025994 entropy T*S EENTRO = 0.04843296 eigenvalues EBANDS = -2188.95718109 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.22716514 eV energy without entropy = -381.27559810 energy(sigma->0) = -381.24330946 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.1662168E-01 (-0.4686497E-02) number of electron 183.9999920 magnetization augmentation part 6.0967216 magnetization Broyden mixing: rms(total) = 0.21161E-01 rms(broyden)= 0.20977E-01 rms(prec ) = 0.31705E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2086 2.6585 2.6585 1.1026 1.1026 0.9334 0.7733 0.7733 0.5368 0.3389 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15265.40364445 -Hartree energ DENC = -21585.02740775 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.30478940 PAW double counting = 18858.59825039 -18714.02904732 entropy T*S EENTRO = 0.05149823 eigenvalues EBANDS = -2167.75397646 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.21054346 eV energy without entropy = -381.26204169 energy(sigma->0) = -381.22770954 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.3217034E-02 (-0.1312567E-02) number of electron 183.9999920 magnetization augmentation part 6.0930279 magnetization Broyden mixing: rms(total) = 0.32501E-01 rms(broyden)= 0.32457E-01 rms(prec ) = 0.39320E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1806 2.7675 2.6814 1.1235 1.1235 0.9311 0.8940 0.8940 0.5321 0.5321 0.3264 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15265.40364445 -Hartree energ DENC = -21595.48323508 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.43407972 PAW double counting = 18839.01629053 -18694.43223011 entropy T*S EENTRO = 0.05309077 eigenvalues EBANDS = -2157.44710637 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.21376049 eV energy without entropy = -381.26685127 energy(sigma->0) = -381.23145742 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.5094176E-02 (-0.3138895E-03) number of electron 183.9999920 magnetization augmentation part 6.0935808 magnetization Broyden mixing: rms(total) = 0.15011E-01 rms(broyden)= 0.14983E-01 rms(prec ) = 0.21204E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3117 3.7047 2.5059 1.8256 1.1317 1.1317 0.9410 0.8808 0.8808 0.5490 0.5490 0.3288 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15265.40364445 -Hartree energ DENC = -21602.10978996 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.48521677 PAW double counting = 18823.27962907 -18678.68802374 entropy T*S EENTRO = 0.05386590 eigenvalues EBANDS = -2150.88510276 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.21885467 eV energy without entropy = -381.27272057 energy(sigma->0) = -381.23680997 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.1272229E-01 (-0.8398806E-03) number of electron 183.9999920 magnetization augmentation part 6.0938602 magnetization Broyden mixing: rms(total) = 0.26850E-01 rms(broyden)= 0.26776E-01 rms(prec ) = 0.30294E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3883 4.4738 2.5426 2.3314 0.9457 0.9457 1.1018 1.1018 1.0076 0.7028 0.5883 0.5883 0.3295 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15265.40364445 -Hartree energ DENC = -21615.85121738 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.60405258 PAW double counting = 18804.80434247 -18660.20367067 entropy T*S EENTRO = 0.05668658 eigenvalues EBANDS = -2137.28712060 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.23157696 eV energy without entropy = -381.28826354 energy(sigma->0) = -381.25047249 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.7344654E-02 (-0.5369830E-03) number of electron 183.9999920 magnetization augmentation part 6.0928677 magnetization Broyden mixing: rms(total) = 0.16864E-01 rms(broyden)= 0.16825E-01 rms(prec ) = 0.18424E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3015 4.5309 2.5311 2.3147 0.9395 0.9395 1.0918 1.0918 1.0351 0.6680 0.5887 0.5887 0.3297 0.2698 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15265.40364445 -Hartree energ DENC = -21620.72665013 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.62808140 PAW double counting = 18798.54073405 -18653.93933224 entropy T*S EENTRO = 0.05451319 eigenvalues EBANDS = -2132.44161795 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.23892161 eV energy without entropy = -381.29343481 energy(sigma->0) = -381.25709268 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.7522346E-03 (-0.1000496E-03) number of electron 183.9999920 magnetization augmentation part 6.0934365 magnetization Broyden mixing: rms(total) = 0.12307E-01 rms(broyden)= 0.12303E-01 rms(prec ) = 0.13733E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2826 4.6347 2.5055 2.5055 1.0089 1.0089 1.1151 1.1151 1.0470 0.6465 0.5839 0.5839 0.3295 0.4359 0.4359 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15265.40364445 -Hartree energ DENC = -21620.99576024 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.62793016 PAW double counting = 18798.92873499 -18654.32666935 entropy T*S EENTRO = 0.05489397 eigenvalues EBANDS = -2132.17415343 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.23967385 eV energy without entropy = -381.29456782 energy(sigma->0) = -381.25797184 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.4818352E-02 (-0.3471504E-04) number of electron 183.9999920 magnetization augmentation part 6.0929790 magnetization Broyden mixing: rms(total) = 0.11992E-01 rms(broyden)= 0.11992E-01 rms(prec ) = 0.13330E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3731 5.4491 2.6428 2.4154 1.3283 1.3283 1.3509 0.9600 0.9600 0.7208 0.7208 0.5931 0.5931 0.6022 0.6022 0.3294 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15265.40364445 -Hartree energ DENC = -21622.37104352 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.63342978 PAW double counting = 18805.76865955 -18661.16849762 entropy T*S EENTRO = 0.05486271 eigenvalues EBANDS = -2130.80725316 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.24449220 eV energy without entropy = -381.29935491 energy(sigma->0) = -381.26277977 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.8200572E-02 (-0.1159216E-03) number of electron 183.9999920 magnetization augmentation part 6.0926745 magnetization Broyden mixing: rms(total) = 0.49059E-02 rms(broyden)= 0.48675E-02 rms(prec ) = 0.55906E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3593 5.7061 2.6258 2.3149 1.6292 1.2156 1.2156 1.0305 1.0305 0.9430 0.7728 0.5579 0.5579 0.6207 0.5991 0.5991 0.3294 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15265.40364445 -Hartree energ DENC = -21624.57365897 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.62853208 PAW double counting = 18812.68546550 -18668.08309469 entropy T*S EENTRO = 0.05455426 eigenvalues EBANDS = -2128.60984100 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.25269277 eV energy without entropy = -381.30724703 energy(sigma->0) = -381.27087753 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.2373828E-02 (-0.2750713E-04) number of electron 183.9999920 magnetization augmentation part 6.0925509 magnetization Broyden mixing: rms(total) = 0.52011E-02 rms(broyden)= 0.51960E-02 rms(prec ) = 0.57633E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3339 5.8616 2.7051 2.3442 1.3108 1.3108 1.1453 1.1453 1.1994 0.9233 0.7878 0.7878 0.5663 0.5663 0.3294 0.5834 0.5834 0.5254 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15265.40364445 -Hartree energ DENC = -21625.03525216 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.62637958 PAW double counting = 18812.53588603 -18667.93272611 entropy T*S EENTRO = 0.05447291 eigenvalues EBANDS = -2128.14917690 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.25506660 eV energy without entropy = -381.30953951 energy(sigma->0) = -381.27322424 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.1101871E-02 (-0.4843457E-05) number of electron 183.9999920 magnetization augmentation part 6.0925730 magnetization Broyden mixing: rms(total) = 0.42629E-02 rms(broyden)= 0.42627E-02 rms(prec ) = 0.48278E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4166 6.2092 3.0038 2.3723 2.1026 1.3465 1.3465 1.0673 1.0673 1.0588 0.9240 0.9240 0.8050 0.3294 0.6311 0.5885 0.5885 0.5672 0.5672 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15265.40364445 -Hartree energ DENC = -21625.27870484 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.62442840 PAW double counting = 18811.24045823 -18666.63724261 entropy T*S EENTRO = 0.05438277 eigenvalues EBANDS = -2127.90484047 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.25616847 eV energy without entropy = -381.31055124 energy(sigma->0) = -381.27429606 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.3977957E-02 (-0.1956101E-04) number of electron 183.9999920 magnetization augmentation part 6.0924963 magnetization Broyden mixing: rms(total) = 0.19075E-02 rms(broyden)= 0.19007E-02 rms(prec ) = 0.22208E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4995 7.3511 3.5598 2.3310 2.3310 1.4756 1.4756 1.1505 1.1505 0.8872 0.8872 0.8933 0.8933 0.8230 0.3294 0.5718 0.5718 0.5891 0.5891 0.6307 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15265.40364445 -Hartree energ DENC = -21625.96002895 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.62048720 PAW double counting = 18813.34431809 -18668.74191076 entropy T*S EENTRO = 0.05453228 eigenvalues EBANDS = -2127.22289433 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.26014643 eV energy without entropy = -381.31467871 energy(sigma->0) = -381.27832386 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.1906240E-02 (-0.9418628E-05) number of electron 183.9999920 magnetization augmentation part 6.0925663 magnetization Broyden mixing: rms(total) = 0.12686E-02 rms(broyden)= 0.12672E-02 rms(prec ) = 0.14604E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4896 7.3884 3.7443 2.2966 2.2966 1.4934 1.4934 1.1079 1.1079 1.0166 1.0166 1.0848 0.8304 0.8304 0.8012 0.3294 0.5703 0.5703 0.5876 0.5876 0.6389 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15265.40364445 -Hartree energ DENC = -21626.40071593 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.61616504 PAW double counting = 18811.76558611 -18667.16258494 entropy T*S EENTRO = 0.05449051 eigenvalues EBANDS = -2126.78034351 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.26205267 eV energy without entropy = -381.31654318 energy(sigma->0) = -381.28021617 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.7295041E-03 (-0.3282272E-05) number of electron 183.9999920 magnetization augmentation part 6.0926515 magnetization Broyden mixing: rms(total) = 0.11484E-02 rms(broyden)= 0.11478E-02 rms(prec ) = 0.12962E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5209 7.6180 3.8153 2.4457 2.4457 1.6096 1.6096 1.2918 1.2918 1.1930 0.9898 0.9898 0.8465 0.8465 0.8360 0.8360 0.3294 0.5709 0.5709 0.5882 0.5882 0.6263 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15265.40364445 -Hartree energ DENC = -21626.42334348 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.61418714 PAW double counting = 18810.86920724 -18666.26605832 entropy T*S EENTRO = 0.05447212 eigenvalues EBANDS = -2126.75659692 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.26278217 eV energy without entropy = -381.31725429 energy(sigma->0) = -381.28093954 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.6516970E-03 (-0.1851661E-05) number of electron 183.9999920 magnetization augmentation part 6.0926535 magnetization Broyden mixing: rms(total) = 0.76133E-03 rms(broyden)= 0.75955E-03 rms(prec ) = 0.85421E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5774 8.0146 4.3803 2.6375 2.6375 1.6855 1.6855 1.5442 0.9648 0.9648 1.1384 1.1384 1.0866 1.0866 0.8688 0.8688 0.3294 0.5707 0.5707 0.5878 0.5878 0.7158 0.6391 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15265.40364445 -Hartree energ DENC = -21626.48310205 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.61264492 PAW double counting = 18810.05223568 -18665.44860520 entropy T*S EENTRO = 0.05443154 eigenvalues EBANDS = -2126.69638881 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.26343387 eV energy without entropy = -381.31786541 energy(sigma->0) = -381.28157772 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 255 total energy-change (2. order) :-0.3905359E-03 (-0.1734492E-05) number of electron 183.9999920 magnetization augmentation part 6.0926620 magnetization Broyden mixing: rms(total) = 0.56426E-03 rms(broyden)= 0.56403E-03 rms(prec ) = 0.62329E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5966 8.2181 4.8772 2.6380 2.6380 1.6520 1.6520 1.6283 1.3258 1.3258 1.0660 1.0660 1.0180 1.0180 0.8811 0.8811 0.3294 0.5707 0.5707 0.7773 0.7773 0.5881 0.5881 0.6339 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15265.40364445 -Hartree energ DENC = -21626.53921539 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.61252818 PAW double counting = 18810.23788801 -18665.63427610 entropy T*S EENTRO = 0.05445702 eigenvalues EBANDS = -2126.64055618 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.26382441 eV energy without entropy = -381.31828143 energy(sigma->0) = -381.28197675 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.1337116E-03 (-0.5545584E-06) number of electron 183.9999920 magnetization augmentation part 6.0926141 magnetization Broyden mixing: rms(total) = 0.34973E-03 rms(broyden)= 0.34961E-03 rms(prec ) = 0.39439E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6188 8.3515 5.1942 2.6594 2.6594 1.7649 1.7649 1.5447 1.5447 1.2993 1.2993 1.0828 1.0828 0.9437 0.9437 0.9120 0.9120 0.3294 0.5707 0.5707 0.8433 0.7677 0.5880 0.5880 0.6337 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15265.40364445 -Hartree energ DENC = -21626.56759657 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.61298304 PAW double counting = 18810.75915934 -18666.15577847 entropy T*S EENTRO = 0.05447477 eigenvalues EBANDS = -2126.61255027 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.26395812 eV energy without entropy = -381.31843289 energy(sigma->0) = -381.28211637 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.7628640E-04 (-0.2361755E-06) number of electron 183.9999920 magnetization augmentation part 6.0926164 magnetization Broyden mixing: rms(total) = 0.17519E-03 rms(broyden)= 0.17434E-03 rms(prec ) = 0.20832E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6457 8.4728 5.5573 2.7408 2.7408 1.9878 1.7270 1.7270 1.4309 1.4309 1.3556 1.3556 1.0106 1.0106 0.9348 0.9348 0.9122 0.9122 0.8785 0.3294 0.5707 0.5707 0.7402 0.6347 0.5880 0.5880 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15265.40364445 -Hartree energ DENC = -21626.57762012 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.61278482 PAW double counting = 18810.96528220 -18666.36198331 entropy T*S EENTRO = 0.05448137 eigenvalues EBANDS = -2126.60232940 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.26403440 eV energy without entropy = -381.31851577 energy(sigma->0) = -381.28219486 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.6484877E-04 (-0.2268212E-06) number of electron 183.9999920 magnetization augmentation part 6.0926039 magnetization Broyden mixing: rms(total) = 0.14831E-03 rms(broyden)= 0.14823E-03 rms(prec ) = 0.16600E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6720 8.5262 5.9892 2.8858 2.8858 2.2735 1.7662 1.7662 1.4097 1.4097 1.5365 1.1647 1.1647 1.0414 1.0414 0.9274 0.9274 0.3294 0.5707 0.5707 0.9422 0.9422 0.5880 0.5880 0.8397 0.7519 0.6343 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15265.40364445 -Hartree energ DENC = -21626.58769702 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.61281854 PAW double counting = 18811.00343056 -18666.40016633 entropy T*S EENTRO = 0.05447517 eigenvalues EBANDS = -2126.59231022 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.26409925 eV energy without entropy = -381.31857442 energy(sigma->0) = -381.28225764 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.2649541E-04 (-0.1048475E-06) number of electron 183.9999920 magnetization augmentation part 6.0925944 magnetization Broyden mixing: rms(total) = 0.11407E-03 rms(broyden)= 0.11405E-03 rms(prec ) = 0.12637E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6951 8.6283 6.2035 3.2999 2.8008 2.3611 1.8318 1.8318 1.6140 1.6140 1.5769 1.2292 1.2292 1.0417 1.0417 0.3294 0.9077 0.9077 0.5707 0.5707 0.9761 0.8932 0.8932 0.5880 0.5880 0.8587 0.7465 0.6344 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15265.40364445 -Hartree energ DENC = -21626.59268052 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.61288623 PAW double counting = 18810.98259348 -18666.37932412 entropy T*S EENTRO = 0.05447876 eigenvalues EBANDS = -2126.58742962 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.26412575 eV energy without entropy = -381.31860450 energy(sigma->0) = -381.28228533 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1626719E-04 (-0.9082309E-07) number of electron 183.9999920 magnetization augmentation part 6.0925932 magnetization Broyden mixing: rms(total) = 0.11497E-03 rms(broyden)= 0.11493E-03 rms(prec ) = 0.12265E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6693 8.6080 6.2951 3.4056 2.8464 2.4210 1.8248 1.8248 1.5809 1.5809 1.1346 1.1346 1.3564 1.0206 1.0206 0.9525 0.9525 1.0968 0.3294 1.0367 0.8974 0.8974 0.5707 0.5707 0.5880 0.5880 0.8186 0.7525 0.6344 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15265.40364445 -Hartree energ DENC = -21626.59890929 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.61288572 PAW double counting = 18810.89165922 -18666.28833272 entropy T*S EENTRO = 0.05447832 eigenvalues EBANDS = -2126.58127331 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.26414201 eV energy without entropy = -381.31862034 energy(sigma->0) = -381.28230146 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.4284384E-05 (-0.2852508E-07) number of electron 183.9999920 magnetization augmentation part 6.0925932 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15265.40364445 -Hartree energ DENC = -21626.59887616 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.61282238 PAW double counting = 18810.87707484 -18666.27374963 entropy T*S EENTRO = 0.05447591 eigenvalues EBANDS = -2126.58124369 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.26414630 eV energy without entropy = -381.31862220 energy(sigma->0) = -381.28230493 -------------------------------------------------------------------------------------------------------- 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 -57.4836 2 -57.3612 3 -57.9160 4 -57.7083 5 -57.5745 6 -58.1171 7 -92.9492 8 -93.4376 9 -92.9584 10 -93.0320 11 -92.7509 12 -93.1807 13 -93.6986 14 -93.1677 15 -92.8084 16 -92.8042 17 -79.2924 18 -79.5458 19 -80.3778 20 -80.1793 21 -79.5823 22 -79.8837 23 -80.5295 24 -80.3220 25 -71.8855 26 -72.2584 27 -72.3214 28 -71.9763 29 -72.2057 30 -72.3096 31 -41.6293 32 -41.5227 33 -43.3492 34 -41.1610 35 -41.1268 36 -41.2285 37 -41.7181 38 -41.7486 39 -41.6826 40 -44.6925 41 -44.6343 42 -39.6853 43 -39.8419 44 -39.7703 45 -40.1719 46 -39.5243 47 -39.7777 48 -42.9397 49 -42.9657 50 -41.7305 51 -42.6750 52 -41.9095 53 -41.8275 54 -43.5638 55 -41.3740 56 -41.1237 57 -41.1523 58 -41.8677 59 -41.8837 60 -41.8037 61 -44.8580 62 -44.7945 63 -39.8328 64 -39.8502 65 -39.8329 66 -39.7451 67 -39.7550 68 -39.7847 69 -42.9569 70 -42.9416 71 -43.0373 72 -43.0706 E-fermi : -5.2093 XC(G=0): -1.0236 alpha+bet : -0.5867 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.1027 2.00000 2 -24.9502 2.00000 3 -24.5729 2.00000 4 -24.3932 2.00000 5 -24.2217 2.00000 6 -23.9653 2.00000 7 -23.6637 2.00000 8 -23.4322 2.00000 9 -20.5327 2.00000 10 -20.5029 2.00000 11 -20.3673 2.00000 12 -20.1603 2.00000 13 -19.5613 2.00000 14 -19.1927 2.00000 15 -17.4507 2.00000 16 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0.030 -0.006 -3.087 1.337 -0.072 -0.154 0.035 -0.008 -0.017 0.003 0.095 -0.072 1.590 -0.001 -0.006 0.138 -0.003 0.005 0.195 -0.154 -0.001 1.588 0.003 -0.003 0.132 -0.002 -0.034 0.035 -0.006 0.003 1.611 0.005 -0.002 0.125 0.014 -0.008 0.138 -0.003 0.005 0.012 -0.000 0.001 0.030 -0.017 -0.003 0.132 -0.002 -0.000 0.011 -0.000 -0.006 0.003 0.005 -0.002 0.125 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 4593.37132 4694.00044 5978.01929 614.41406 -519.84049 1126.00687 Hartree 6568.59662 6818.47342 8239.53271 572.68174 -450.39689 1115.10820 E(xc) -722.76793 -723.35213 -723.31211 0.02484 -0.39358 -0.22083 Local -13146.09128-13505.35908-16192.31642 -1190.94260 949.98591 -2246.05159 n-local -62.82551 -59.87105 -59.28335 -2.09178 2.09095 -1.88405 augment 10.57251 10.19429 9.67018 -0.11559 1.28531 -0.03299 Kinetic 2740.96694 2738.18122 2719.65082 10.93629 17.39587 9.31112 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -5.4145905 -14.9701422 -15.2761425 4.9069562 0.1270833 2.2367357 in kB -0.9639038 -2.6649803 -2.7194544 0.8735349 0.0226233 0.3981830 external PRESSURE = -2.1161128 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 15.000000000 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0.107E-12 0.355E-12 0.590E-12 -.292E+02 0.498E+02 0.334E+02 -.501E-03 0.290E-02 0.351E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.68832 10.50917 5.08132 -0.070320 0.004138 -0.021037 8.25096 7.90151 4.35527 -0.007966 0.001515 -0.001334 4.34596 9.08541 3.60159 -0.003570 -0.018015 -0.007471 19.36525 12.86456 7.10980 0.388065 0.268833 0.255627 16.71157 11.73720 7.59170 -1.210352 -1.313531 -1.001864 17.62385 15.54216 7.10004 0.102012 -0.075077 -0.028645 8.29694 9.76556 4.45286 0.015112 0.047982 0.064092 5.29362 10.67886 3.86792 -0.019072 -0.020000 0.022454 11.01788 10.75456 5.57744 -0.770301 -0.300087 0.005209 13.47539 9.36009 5.32439 0.376348 1.704335 0.993294 11.45035 8.38847 7.48440 -0.196280 -0.356461 -0.192505 18.20905 11.60309 6.53240 -0.767901 -0.318502 -0.686161 19.09251 14.57189 6.42044 0.104688 -0.036622 -0.016195 18.85972 8.46061 6.34282 0.124066 -0.191285 -0.347265 16.89663 6.44581 5.28683 -0.142931 -0.010488 -0.348409 16.74740 7.36131 8.21976 -0.067945 -0.211845 -0.325247 8.67908 10.40890 2.97925 -0.003194 -0.001467 -0.039049 9.46357 10.20651 5.53316 -0.198043 0.081055 0.069568 6.02878 11.21243 2.45946 -0.055316 0.009336 -0.022330 4.23011 11.89051 4.28383 -0.076977 0.075608 0.005199 17.76648 11.73896 4.91698 0.263492 0.152903 0.378801 18.63437 10.02957 6.74405 0.392293 0.175319 0.127726 18.93746 14.32348 4.77036 0.075895 0.062183 0.056882 20.49814 15.43150 6.64581 -0.020646 0.188037 -0.117515 11.98091 9.42653 6.18426 -0.177935 -0.122859 -0.282022 10.59455 9.15753 8.77063 0.068116 -0.003504 -0.108663 13.56786 11.20342 5.03004 4.527053 -1.694840 0.186646 17.47744 7.43117 6.60201 0.127149 0.313265 0.463275 17.81786 7.73500 9.49473 0.323930 0.048758 0.274979 17.93145 5.18541 4.70408 -0.125054 0.156621 0.033661 6.34385 9.93704 5.95973 -0.011812 0.007486 0.000700 6.93407 11.52496 5.44166 -0.007818 -0.036154 -0.014803 7.92298 10.83276 2.52211 -0.003203 -0.005891 -0.003266 8.09343 7.43813 5.33956 -0.007978 -0.000292 0.036522 9.20087 7.51777 3.95440 0.014048 0.009240 -0.011728 7.44768 7.56475 3.68344 -0.016012 -0.028858 -0.022870 3.55009 9.21255 2.85206 -0.008076 -0.008429 -0.011387 3.87773 8.73522 4.53606 0.011791 0.015726 -0.017024 5.01266 8.28363 3.24983 -0.003729 0.000714 -0.005943 5.46432 11.65985 1.80826 0.024642 -0.010192 0.017469 3.37798 11.63953 4.67062 0.002608 -0.010484 -0.000293 11.49748 11.14276 4.23303 -0.472210 -0.003163 -0.116614 11.03082 11.92696 6.51627 0.065548 -0.094883 -0.053413 14.43253 8.61445 6.27244 -0.187328 0.447733 -0.502938 13.69589 8.82235 3.96994 -0.277183 -0.284760 -0.306190 10.51175 7.38286 6.88262 0.053772 0.020695 0.243284 12.66959 7.72520 8.04907 -0.097696 0.081178 -0.045129 9.65554 9.50204 8.58730 -0.071498 0.003705 0.003502 11.07740 9.78080 9.41273 0.048949 0.004495 0.033786 14.71925 11.27275 4.83199 -3.402446 0.632544 0.711142 13.32855 11.65531 5.94942 0.929528 -0.131822 -0.670735 19.06343 12.84472 8.17857 0.631156 0.184144 -0.094950 20.40312 12.53988 6.95820 0.211450 0.298790 0.185799 18.15934 12.50948 4.44392 -0.190655 -0.170034 0.312486 16.64948 11.69188 8.70477 0.344324 0.143608 -0.707060 16.53159 10.64389 7.19313 -1.217992 1.557371 0.897969 15.99569 12.49209 7.14300 0.327396 -0.938819 0.548263 17.59671 16.55304 6.65817 0.048809 -0.063615 0.003961 17.68040 15.66132 8.19378 0.026678 -0.016621 -0.005877 16.65560 15.06859 6.87319 0.095600 -0.064138 -0.018460 19.14980 15.07165 4.19103 -0.007732 0.034322 -0.042827 20.49015 16.10018 7.34410 0.054453 0.145876 0.066489 19.18521 8.36993 4.87383 -0.011342 -0.060546 0.184641 20.03266 8.05719 7.16253 0.041541 -0.169238 0.009260 15.63910 5.80819 5.77545 0.025285 -0.000783 0.008883 16.64441 7.31116 4.09068 0.016351 -0.079102 0.084118 15.64753 8.35498 8.36607 -0.025560 0.017300 -0.073902 16.22110 5.96840 8.38161 0.050311 0.088151 -0.007743 17.98668 8.70925 9.73763 -0.000909 -0.089935 0.014322 18.62796 7.15811 9.71840 -0.092720 0.082318 -0.043417 18.67250 5.41650 4.04950 0.069085 0.018441 -0.067024 18.21998 4.43281 5.31941 0.046157 -0.141384 0.089294 ----------------------------------------------------------------------------------- total drift: 0.000978 0.020758 -0.031692 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -381.2641462989 eV energy without entropy= -381.3186222040 energy(sigma->0) = -381.28230493 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.1 % volume of typ 2: 0.6 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.672 1.495 0.013 2.180 2 0.672 1.506 0.017 2.195 3 0.672 1.504 0.017 2.192 4 0.675 1.514 0.014 2.203 5 0.666 1.470 0.015 2.151 6 0.670 1.498 0.017 2.185 7 0.668 0.964 0.336 1.968 8 0.673 0.961 0.319 1.953 9 0.683 0.965 0.271 1.918 10 0.685 0.948 0.208 1.840 11 0.678 0.979 0.236 1.893 12 0.669 0.979 0.354 2.002 13 0.671 0.955 0.317 1.943 14 0.672 0.963 0.277 1.912 15 0.678 0.981 0.238 1.898 16 0.680 0.980 0.237 1.897 17 1.244 2.950 0.010 4.204 18 1.237 2.973 0.005 4.215 19 1.242 2.952 0.010 4.204 20 1.245 2.946 0.010 4.201 21 1.244 2.935 0.010 4.189 22 1.233 2.988 0.004 4.225 23 1.243 2.951 0.010 4.203 24 1.246 2.946 0.011 4.203 25 0.974 2.208 0.006 3.188 26 0.964 2.233 0.014 3.211 27 1.000 2.065 0.013 3.078 28 0.975 2.190 0.006 3.171 29 0.960 2.246 0.014 3.220 30 0.965 2.233 0.014 3.212 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.160 33 0.148 0.006 0.000 0.155 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 0.163 39 0.161 0.002 0.000 0.163 40 0.154 0.006 0.000 0.160 41 0.155 0.006 0.000 0.161 42 0.151 0.001 0.000 0.152 43 0.151 0.001 0.000 0.152 44 0.146 0.001 0.000 0.146 45 0.152 0.001 0.000 0.153 46 0.151 0.001 0.000 0.152 47 0.150 0.001 0.000 0.151 48 0.161 0.004 0.000 0.165 49 0.161 0.004 0.000 0.165 50 0.131 0.002 0.000 0.133 51 0.155 0.004 0.000 0.158 52 0.158 0.002 0.000 0.160 53 0.159 0.002 0.000 0.161 54 0.147 0.006 0.000 0.153 55 0.157 0.002 0.000 0.159 56 0.148 0.002 0.000 0.150 57 0.155 0.002 0.000 0.157 58 0.161 0.002 0.000 0.163 59 0.161 0.002 0.000 0.164 60 0.161 0.002 0.000 0.163 61 0.154 0.006 0.000 0.161 62 0.156 0.006 0.000 0.162 63 0.151 0.001 0.000 0.151 64 0.153 0.001 0.000 0.154 65 0.152 0.001 0.000 0.152 66 0.151 0.001 0.000 0.151 67 0.152 0.001 0.000 0.153 68 0.151 0.001 0.000 0.152 69 0.160 0.004 0.000 0.165 70 0.160 0.004 0.000 0.165 71 0.161 0.004 0.000 0.166 72 0.162 0.004 0.000 0.167 -------------------------------------------------- tot 33.08 55.58 3.03 91.69 total amount of memory used by VASP MPI-rank0 563020. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7988. 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): 703.093 User time (sec): 620.135 System time (sec): 82.958 Elapsed time (sec): 704.837 Maximum memory used (kb): 1306060. Average memory used (kb): N/A Minor page faults: 424116 Major page faults: 0 Voluntary context switches: 14263