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 10:59:30 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 0.218 0.526 0.330- 31 1.10 32 1.10 8 1.85 7 1.87 2 0.270 0.396 0.283- 34 1.10 35 1.10 36 1.10 7 1.87 3 0.140 0.455 0.232- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.653 0.642 0.482- 53 1.10 52 1.11 13 1.87 12 1.89 5 0.560 0.581 0.514- 57 1.08 55 1.08 56 1.11 12 1.85 6 0.593 0.775 0.480- 59 1.10 60 1.10 58 1.10 13 1.89 7 0.271 0.489 0.288- 17 1.65 18 1.65 2 1.87 1 1.87 8 0.171 0.535 0.250- 20 1.66 19 1.67 1 1.85 3 1.87 9 0.360 0.538 0.363- 42 1.49 43 1.50 18 1.63 25 1.74 10 0.444 0.471 0.346- 44 1.48 45 1.51 27 1.71 25 1.72 11 0.376 0.420 0.489- 46 1.49 47 1.49 26 1.72 25 1.76 12 0.611 0.577 0.445- 22 1.64 21 1.66 5 1.85 4 1.89 13 0.643 0.728 0.436- 24 1.67 23 1.68 4 1.87 6 1.89 14 0.635 0.422 0.431- 64 1.49 63 1.50 22 1.64 28 1.74 15 0.568 0.322 0.361- 65 1.49 66 1.50 30 1.72 28 1.77 16 0.563 0.367 0.555- 67 1.48 68 1.49 29 1.75 28 1.76 17 0.284 0.519 0.189- 33 0.98 7 1.65 18 0.309 0.513 0.362- 9 1.63 7 1.65 19 0.196 0.562 0.156- 40 0.97 8 1.67 20 0.136 0.595 0.279- 41 0.97 8 1.66 21 0.595 0.587 0.339- 54 0.98 12 1.66 22 0.630 0.501 0.459- 14 1.64 12 1.64 23 0.638 0.716 0.326- 61 0.97 13 1.68 24 0.688 0.775 0.449- 62 0.96 13 1.67 25 0.394 0.472 0.399- 10 1.72 9 1.74 11 1.76 26 0.349 0.459 0.574- 48 1.01 49 1.02 11 1.72 27 0.453 0.554 0.331- 51 0.98 50 1.01 10 1.71 28 0.588 0.373 0.449- 14 1.74 16 1.76 15 1.77 29 0.599 0.386 0.643- 70 1.01 69 1.01 16 1.75 30 0.602 0.259 0.322- 71 1.02 72 1.02 15 1.72 31 0.207 0.498 0.389- 1 1.10 32 0.226 0.577 0.353- 1 1.10 33 0.259 0.542 0.159- 17 0.98 34 0.265 0.372 0.349- 2 1.10 35 0.302 0.376 0.256- 2 1.10 36 0.244 0.379 0.238- 2 1.10 37 0.113 0.462 0.182- 3 1.10 38 0.124 0.438 0.294- 3 1.10 39 0.162 0.415 0.208- 3 1.10 40 0.177 0.584 0.112- 19 0.97 41 0.107 0.581 0.305- 20 0.97 42 0.376 0.558 0.274- 9 1.49 43 0.363 0.596 0.426- 9 1.50 44 0.477 0.438 0.404- 10 1.48 45 0.447 0.435 0.258- 10 1.51 46 0.345 0.369 0.454- 11 1.49 47 0.417 0.388 0.528- 11 1.49 48 0.317 0.475 0.565- 26 1.01 49 0.364 0.490 0.619- 26 1.02 50 0.484 0.568 0.315- 27 1.01 51 0.441 0.586 0.374- 27 0.98 52 0.646 0.644 0.555- 4 1.11 53 0.688 0.631 0.475- 4 1.10 54 0.609 0.624 0.307- 21 0.98 55 0.566 0.588 0.585- 5 1.08 56 0.544 0.532 0.503- 5 1.11 57 0.537 0.619 0.491- 5 1.08 58 0.592 0.826 0.451- 6 1.10 59 0.595 0.782 0.553- 6 1.10 60 0.560 0.752 0.466- 6 1.10 61 0.643 0.753 0.286- 23 0.97 62 0.688 0.806 0.499- 24 0.96 63 0.644 0.416 0.333- 14 1.50 64 0.673 0.399 0.485- 14 1.49 65 0.526 0.290 0.393- 15 1.49 66 0.560 0.365 0.280- 15 1.50 67 0.526 0.416 0.565- 16 1.48 68 0.546 0.297 0.567- 16 1.49 69 0.604 0.435 0.658- 29 1.01 70 0.626 0.358 0.656- 29 1.01 71 0.627 0.270 0.277- 30 1.02 72 0.611 0.220 0.361- 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) 0.217732250 0.526253370 0.329872370 0.270233530 0.395650780 0.283294080 0.139934050 0.455038180 0.231529360 0.652502040 0.642207240 0.482345820 0.560235440 0.580789820 0.514297170 0.592968260 0.775495700 0.480249240 0.271045620 0.488827040 0.288179270 0.171083860 0.534988930 0.249685190 0.360366090 0.537903870 0.363442180 0.444073420 0.470843340 0.345586830 0.376456570 0.420160590 0.488584110 0.611087400 0.577095400 0.444730580 0.642906130 0.728008780 0.435881670 0.634680610 0.422377200 0.430914750 0.568006190 0.321983180 0.360528930 0.562978300 0.367141500 0.554704910 0.283921150 0.518862390 0.188785220 0.308670740 0.513312330 0.361809960 0.195679390 0.562340020 0.156375290 0.135507480 0.594991310 0.278723110 0.595025510 0.587128200 0.339467300 0.630484640 0.501269190 0.458865320 0.637798210 0.715654920 0.325743570 0.688115470 0.775488090 0.449467310 0.393544980 0.471680740 0.399454510 0.348507100 0.458976920 0.574486910 0.453205060 0.554288970 0.330646380 0.587899210 0.372505110 0.448899930 0.598968290 0.385966570 0.643152140 0.602495550 0.259419090 0.321929350 0.206695290 0.498046360 0.389003110 0.226393670 0.576867380 0.353458230 0.259312580 0.542165310 0.159352760 0.264884100 0.372456490 0.348945250 0.301893890 0.376417120 0.256461320 0.243521120 0.378650070 0.238189280 0.113368840 0.461537880 0.181689030 0.124316940 0.438069500 0.294039050 0.161851450 0.414509580 0.208292040 0.176902800 0.584497600 0.112484230 0.107281820 0.580968530 0.304828570 0.376112790 0.558472260 0.273597810 0.363145960 0.596178690 0.426332920 0.477185670 0.438090920 0.403903320 0.446743440 0.434519210 0.257694470 0.345038960 0.368695740 0.454353820 0.416704800 0.387994030 0.528215950 0.316919510 0.475495460 0.564798750 0.364010290 0.489679090 0.618871560 0.484499760 0.568081230 0.314806850 0.441213440 0.586162250 0.374050410 0.645971110 0.644175040 0.554798940 0.688418330 0.631486740 0.475213430 0.608728010 0.623982720 0.306897180 0.566472850 0.587766640 0.584850770 0.543827900 0.532051780 0.503016310 0.537308160 0.618600550 0.490891900 0.591682590 0.826149070 0.451154130 0.594731190 0.781965650 0.553036560 0.560477290 0.752144140 0.465670980 0.643451950 0.752817290 0.285881480 0.687972790 0.806314410 0.498548420 0.644464050 0.416416160 0.333272710 0.673335180 0.399126100 0.484921450 0.526195750 0.289620560 0.393113560 0.559743380 0.365074090 0.280258460 0.526063260 0.415863550 0.564649570 0.545993040 0.297485460 0.566655490 0.604425150 0.434614240 0.658152530 0.626024510 0.357618120 0.656077730 0.626782840 0.269819670 0.276797760 0.611498950 0.220007590 0.360946820 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) 0.21773225 0.52625337 0.32987237 0.27023353 0.39565078 0.28329408 0.13993405 0.45503818 0.23152936 0.65250204 0.64220724 0.48234582 0.56023544 0.58078982 0.51429717 0.59296826 0.77549570 0.48024924 0.27104562 0.48882704 0.28817927 0.17108386 0.53498893 0.24968519 0.36036609 0.53790387 0.36344218 0.44407342 0.47084334 0.34558683 0.37645657 0.42016059 0.48858411 0.61108740 0.57709540 0.44473058 0.64290613 0.72800878 0.43588167 0.63468061 0.42237720 0.43091475 0.56800619 0.32198318 0.36052893 0.56297830 0.36714150 0.55470491 0.28392115 0.51886239 0.18878522 0.30867074 0.51331233 0.36180996 0.19567939 0.56234002 0.15637529 0.13550748 0.59499131 0.27872311 0.59502551 0.58712820 0.33946730 0.63048464 0.50126919 0.45886532 0.63779821 0.71565492 0.32574357 0.68811547 0.77548809 0.44946731 0.39354498 0.47168074 0.39945451 0.34850710 0.45897692 0.57448691 0.45320506 0.55428897 0.33064638 0.58789921 0.37250511 0.44889993 0.59896829 0.38596657 0.64315214 0.60249555 0.25941909 0.32192935 0.20669529 0.49804636 0.38900311 0.22639367 0.57686738 0.35345823 0.25931258 0.54216531 0.15935276 0.26488410 0.37245649 0.34894525 0.30189389 0.37641712 0.25646132 0.24352112 0.37865007 0.23818928 0.11336884 0.46153788 0.18168903 0.12431694 0.43806950 0.29403905 0.16185145 0.41450958 0.20829204 0.17690280 0.58449760 0.11248423 0.10728182 0.58096853 0.30482857 0.37611279 0.55847226 0.27359781 0.36314596 0.59617869 0.42633292 0.47718567 0.43809092 0.40390332 0.44674344 0.43451921 0.25769447 0.34503896 0.36869574 0.45435382 0.41670480 0.38799403 0.52821595 0.31691951 0.47549546 0.56479875 0.36401029 0.48967909 0.61887156 0.48449976 0.56808123 0.31480685 0.44121344 0.58616225 0.37405041 0.64597111 0.64417504 0.55479894 0.68841833 0.63148674 0.47521343 0.60872801 0.62398272 0.30689718 0.56647285 0.58776664 0.58485077 0.54382790 0.53205178 0.50301631 0.53730816 0.61860055 0.49089190 0.59168259 0.82614907 0.45115413 0.59473119 0.78196565 0.55303656 0.56047729 0.75214414 0.46567098 0.64345195 0.75281729 0.28588148 0.68797279 0.80631441 0.49854842 0.64446405 0.41641616 0.33327271 0.67333518 0.39912610 0.48492145 0.52619575 0.28962056 0.39311356 0.55974338 0.36507409 0.28025846 0.52606326 0.41586355 0.56464957 0.54599304 0.29748546 0.56665549 0.60442515 0.43461424 0.65815253 0.62602451 0.35761812 0.65607773 0.62678284 0.26981967 0.27679776 0.61149895 0.22000759 0.36094682 position of ions in cartesian coordinates (Angst): 6.53196750 10.52506740 4.94808555 8.10700590 7.91301560 4.24941120 4.19802150 9.10076360 3.47294040 19.57506120 12.84414480 7.23518730 16.80706320 11.61579640 7.71445755 17.78904780 15.50991400 7.20373860 8.13136860 9.77654080 4.32268905 5.13251580 10.69977860 3.74527785 10.81098270 10.75807740 5.45163270 13.32220260 9.41686680 5.18380245 11.29369710 8.40321180 7.32876165 18.33262200 11.54190800 6.67095870 19.28718390 14.56017560 6.53822505 19.04041830 8.44754400 6.46372125 17.04018570 6.43966360 5.40793395 16.88934900 7.34283000 8.32057365 8.51763450 10.37724780 2.83177830 9.26012220 10.26624660 5.42714940 5.87038170 11.24680040 2.34562935 4.06522440 11.89982620 4.18084665 17.85076530 11.74256400 5.09200950 18.91453920 10.02538380 6.88297980 19.13394630 14.31309840 4.88615355 20.64346410 15.50976180 6.74200965 11.80634940 9.43361480 5.99181765 10.45521300 9.17953840 8.61730365 13.59615180 11.08577940 4.95969570 17.63697630 7.45010220 6.73349895 17.96904870 7.71933140 9.64728210 18.07486650 5.18838180 4.82894025 6.20085870 9.96092720 5.83504665 6.79181010 11.53734760 5.30187345 7.77937740 10.84330620 2.39029140 7.94652300 7.44912980 5.23417875 9.05681670 7.52834240 3.84691980 7.30563360 7.57300140 3.57283920 3.40106520 9.23075760 2.72533545 3.72950820 8.76139000 4.41058575 4.85554350 8.29019160 3.12438060 5.30708400 11.68995200 1.68726345 3.21845460 11.61937060 4.57242855 11.28338370 11.16944520 4.10396715 10.89437880 11.92357380 6.39499380 14.31557010 8.76181840 6.05854980 13.40230320 8.69038420 3.86541705 10.35116880 7.37391480 6.81530730 12.50114400 7.75988060 7.92323925 9.50758530 9.50990920 8.47198125 10.92030870 9.79358180 9.28307340 14.53499280 11.36162460 4.72210275 13.23640320 11.72324500 5.61075615 19.37913330 12.88350080 8.32198410 20.65254990 12.62973480 7.12820145 18.26184030 12.47965440 4.60345770 16.99418550 11.75533280 8.77276155 16.31483700 10.64103560 7.54524465 16.11924480 12.37201100 7.36337850 17.75047770 16.52298140 6.76731195 17.84193570 15.63931300 8.29554840 16.81431870 15.04288280 6.98506470 19.30355850 15.05634580 4.28822220 20.63918370 16.12628820 7.47822630 19.33392150 8.32832320 4.99909065 20.20005540 7.98252200 7.27382175 15.78587250 5.79241120 5.89670340 16.79230140 7.30148180 4.20387690 15.78189780 8.31727100 8.46974355 16.37979120 5.94970920 8.49983235 18.13275450 8.69228480 9.87228795 18.78073530 7.15236240 9.84116595 18.80348520 5.39639340 4.15196640 18.34496850 4.40015180 5.41420230 -------------------------------------------------------------------------------------------------------- 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 2383 Maximum index for augmentation-charges 1423 (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) : 0.1451043E+04 (-0.4425194E+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 = 14790.54353253 -Hartree energ DENC = -20301.71766600 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.29248576 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03150776 eigenvalues EBANDS = -1107.95650945 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1451.04330278 eV energy without entropy = 1451.01179502 energy(sigma->0) = 1451.03280020 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 417 total energy-change (2. order) :-0.1219376E+04 (-0.1142307E+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 = 14790.54353253 -Hartree energ DENC = -20301.71766600 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.29248576 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03578570 eigenvalues EBANDS = -2327.33685821 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 231.66723196 eV energy without entropy = 231.63144627 energy(sigma->0) = 231.65530340 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) :-0.5959851E+03 (-0.5924385E+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 = 14790.54353253 -Hartree energ DENC = -20301.71766600 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.29248576 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02147821 eigenvalues EBANDS = -2923.30762628 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -364.31784359 eV energy without entropy = -364.33932180 energy(sigma->0) = -364.32500299 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.6894299E+02 (-0.6867846E+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 = 14790.54353253 -Hartree energ DENC = -20301.71766600 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.29248576 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01701740 eigenvalues EBANDS = -2992.24615417 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.26083229 eV energy without entropy = -433.27784969 energy(sigma->0) = -433.26650476 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.1525306E+01 (-0.1522665E+01) number of electron 183.9999892 magnetization augmentation part 8.3152250 magnetization Broyden mixing: rms(total) = 0.42881E+01 rms(broyden)= 0.42856E+01 rms(prec ) = 0.44485E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14790.54353253 -Hartree energ DENC = -20301.71766600 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.29248576 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01701322 eigenvalues EBANDS = -2993.77145623 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.78613853 eV energy without entropy = -434.80315175 energy(sigma->0) = -434.79180961 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4636985E+02 (-0.1511082E+02) number of electron 183.9999917 magnetization augmentation part 6.4075695 magnetization Broyden mixing: rms(total) = 0.21007E+01 rms(broyden)= 0.20999E+01 rms(prec ) = 0.21390E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1489 1.1489 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14790.54353253 -Hartree energ DENC = -20732.43006809 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.70269842 PAW double counting = 10161.73192843 -10016.27731273 entropy T*S EENTRO = 0.05441469 eigenvalues EBANDS = -2536.98318559 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.41628676 eV energy without entropy = -388.47070144 energy(sigma->0) = -388.43442499 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.3496299E+01 (-0.1309839E+01) number of electron 183.9999920 magnetization augmentation part 6.1215564 magnetization Broyden mixing: rms(total) = 0.10426E+01 rms(broyden)= 0.10423E+01 rms(prec ) = 0.10675E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2784 1.2784 1.2784 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14790.54353253 -Hartree energ DENC = -20875.76798158 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.91375131 PAW double counting = 15117.97933431 -14973.25055791 entropy T*S EENTRO = 0.03194703 eigenvalues EBANDS = -2397.61171926 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.91998798 eV energy without entropy = -384.95193501 energy(sigma->0) = -384.93063699 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1445909E+01 (-0.2094694E+00) number of electron 183.9999918 magnetization augmentation part 6.2040133 magnetization Broyden mixing: rms(total) = 0.44779E+00 rms(broyden)= 0.44769E+00 rms(prec ) = 0.46761E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4663 2.2528 1.0731 1.0731 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14790.54353253 -Hartree energ DENC = -20949.49757201 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.91288225 PAW double counting = 17334.81413181 -17190.32244438 entropy T*S EENTRO = 0.05184887 eigenvalues EBANDS = -2326.21816365 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47407898 eV energy without entropy = -383.52592785 energy(sigma->0) = -383.49136194 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.5394770E+00 (-0.1956839E+00) number of electron 183.9999917 magnetization augmentation part 6.1819011 magnetization Broyden mixing: rms(total) = 0.14567E+00 rms(broyden)= 0.14550E+00 rms(prec ) = 0.16426E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2986 2.2948 1.0769 0.9114 0.9114 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14790.54353253 -Hartree energ DENC = -21031.79439120 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.02364304 PAW double counting = 19021.06471096 -18876.86831386 entropy T*S EENTRO = 0.03739250 eigenvalues EBANDS = -2247.18288159 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.93460202 eV energy without entropy = -382.97199452 energy(sigma->0) = -382.94706618 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.6938766E-01 (-0.3664475E-01) number of electron 183.9999918 magnetization augmentation part 6.1770015 magnetization Broyden mixing: rms(total) = 0.10017E+00 rms(broyden)= 0.10003E+00 rms(prec ) = 0.11670E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2026 2.3095 1.1074 1.0127 0.7917 0.7917 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14790.54353253 -Hartree energ DENC = -21049.31672456 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.50876574 PAW double counting = 19119.65128329 -18975.43134073 entropy T*S EENTRO = 0.03462704 eigenvalues EBANDS = -2230.09706325 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.86521435 eV energy without entropy = -382.89984139 energy(sigma->0) = -382.87675670 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.3550021E-01 (-0.1557425E-01) number of electron 183.9999918 magnetization augmentation part 6.1686069 magnetization Broyden mixing: rms(total) = 0.87418E-01 rms(broyden)= 0.87239E-01 rms(prec ) = 0.10382E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1272 2.2652 1.2807 0.9639 0.9639 0.8361 0.4533 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14790.54353253 -Hartree energ DENC = -21060.07451399 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.75454563 PAW double counting = 19147.51806138 -19003.27233562 entropy T*S EENTRO = 0.04109410 eigenvalues EBANDS = -2219.58180376 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.82971414 eV energy without entropy = -382.87080824 energy(sigma->0) = -382.84341217 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.1667577E-01 (-0.1449850E-01) number of electron 183.9999918 magnetization augmentation part 6.1717107 magnetization Broyden mixing: rms(total) = 0.57535E-01 rms(broyden)= 0.57351E-01 rms(prec ) = 0.72334E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1394 2.0582 1.8589 1.0894 1.0894 0.7685 0.7685 0.3427 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14790.54353253 -Hartree energ DENC = -21069.92716108 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.90129147 PAW double counting = 19131.86288203 -18987.58054047 entropy T*S EENTRO = 0.04728015 eigenvalues EBANDS = -2209.90202860 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.81303837 eV energy without entropy = -382.86031852 energy(sigma->0) = -382.82879842 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1967388E-01 (-0.1441001E-02) number of electron 183.9999918 magnetization augmentation part 6.1687909 magnetization Broyden mixing: rms(total) = 0.43344E-01 rms(broyden)= 0.43328E-01 rms(prec ) = 0.55700E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2377 2.3577 2.3577 1.0943 1.0943 0.9102 0.9102 0.8069 0.3703 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14790.54353253 -Hartree energ DENC = -21085.98783478 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16510925 PAW double counting = 19117.05638700 -18972.72852816 entropy T*S EENTRO = 0.05069863 eigenvalues EBANDS = -2194.13443455 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.79336449 eV energy without entropy = -382.84406312 energy(sigma->0) = -382.81026403 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.7509629E-02 (-0.3063236E-02) number of electron 183.9999918 magnetization augmentation part 6.1656747 magnetization Broyden mixing: rms(total) = 0.41191E-01 rms(broyden)= 0.41083E-01 rms(prec ) = 0.49076E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1932 2.5010 2.5010 1.1096 1.1096 0.9494 0.9494 0.7598 0.4887 0.3701 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14790.54353253 -Hartree energ DENC = -21105.35983684 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.46615405 PAW double counting = 19100.41912228 -18956.05240416 entropy T*S EENTRO = 0.05153265 eigenvalues EBANDS = -2175.09566097 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.78585486 eV energy without entropy = -382.83738751 energy(sigma->0) = -382.80303241 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.1109767E-02 (-0.1103112E-02) number of electron 183.9999918 magnetization augmentation part 6.1634369 magnetization Broyden mixing: rms(total) = 0.31345E-01 rms(broyden)= 0.31335E-01 rms(prec ) = 0.37689E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2004 2.7109 2.7109 1.0863 1.0863 0.9819 0.9819 0.8613 0.6087 0.6087 0.3671 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14790.54353253 -Hartree energ DENC = -21113.77323654 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.58941362 PAW double counting = 19097.54407571 -18953.16679528 entropy T*S EENTRO = 0.04916076 eigenvalues EBANDS = -2166.81260148 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.78474509 eV energy without entropy = -382.83390585 energy(sigma->0) = -382.80113201 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.2615818E-02 (-0.3961564E-03) number of electron 183.9999918 magnetization augmentation part 6.1629755 magnetization Broyden mixing: rms(total) = 0.13718E-01 rms(broyden)= 0.13668E-01 rms(prec ) = 0.20238E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2522 3.2153 2.5397 1.2627 1.2627 0.9896 0.9896 0.8724 0.8724 0.7014 0.7014 0.3672 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14790.54353253 -Hartree energ DENC = -21120.73260968 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.65893442 PAW double counting = 19082.37142984 -18937.98086872 entropy T*S EENTRO = 0.04924638 eigenvalues EBANDS = -2159.93873128 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.78736091 eV energy without entropy = -382.83660729 energy(sigma->0) = -382.80377637 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1060515E-01 (-0.3448268E-03) number of electron 183.9999918 magnetization augmentation part 6.1632647 magnetization Broyden mixing: rms(total) = 0.90283E-02 rms(broyden)= 0.90113E-02 rms(prec ) = 0.13513E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3379 4.0770 2.5366 1.5423 1.3277 1.1912 0.8990 0.8990 0.9930 0.8786 0.6714 0.6714 0.3673 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14790.54353253 -Hartree energ DENC = -21129.92038857 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.73023372 PAW double counting = 19068.67690382 -18924.27768593 entropy T*S EENTRO = 0.04923149 eigenvalues EBANDS = -2150.84149871 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.79796606 eV energy without entropy = -382.84719754 energy(sigma->0) = -382.81437655 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.1069906E-01 (-0.3881702E-03) number of electron 183.9999918 magnetization augmentation part 6.1621661 magnetization Broyden mixing: rms(total) = 0.16942E-01 rms(broyden)= 0.16914E-01 rms(prec ) = 0.18983E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3743 4.6547 2.4729 2.1446 1.1375 1.1375 1.0732 1.0732 0.8570 0.8570 0.7376 0.6767 0.6767 0.3673 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14790.54353253 -Hartree energ DENC = -21138.63359745 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.78838122 PAW double counting = 19054.96036088 -18910.55620282 entropy T*S EENTRO = 0.04775969 eigenvalues EBANDS = -2142.20060477 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.80866511 eV energy without entropy = -382.85642481 energy(sigma->0) = -382.82458501 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.6206848E-02 (-0.2254988E-03) number of electron 183.9999918 magnetization augmentation part 6.1631167 magnetization Broyden mixing: rms(total) = 0.75828E-02 rms(broyden)= 0.75393E-02 rms(prec ) = 0.88601E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3561 4.9277 2.3201 2.3201 1.2528 1.2528 1.0720 0.8667 0.8667 0.9455 0.9013 0.6725 0.6725 0.3674 0.5480 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14790.54353253 -Hartree energ DENC = -21141.64045619 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.80164302 PAW double counting = 19056.48020746 -18912.07670953 entropy T*S EENTRO = 0.04852939 eigenvalues EBANDS = -2139.21332424 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.81487196 eV energy without entropy = -382.86340136 energy(sigma->0) = -382.83104843 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.4397052E-02 (-0.5256078E-04) number of electron 183.9999918 magnetization augmentation part 6.1624208 magnetization Broyden mixing: rms(total) = 0.42490E-02 rms(broyden)= 0.42372E-02 rms(prec ) = 0.53136E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4338 5.4162 2.5621 2.5621 1.5000 1.5000 1.1515 0.9262 0.9262 0.9055 0.9055 0.6748 0.6748 0.3674 0.7839 0.6506 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14790.54353253 -Hartree energ DENC = -21142.94170259 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.80542996 PAW double counting = 19059.86070104 -18915.45789832 entropy T*S EENTRO = 0.04783050 eigenvalues EBANDS = -2137.91886773 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.81926901 eV energy without entropy = -382.86709952 energy(sigma->0) = -382.83521252 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.6935298E-02 (-0.3920780E-04) number of electron 183.9999918 magnetization augmentation part 6.1624192 magnetization Broyden mixing: rms(total) = 0.26285E-02 rms(broyden)= 0.26266E-02 rms(prec ) = 0.33548E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4975 6.5606 2.9822 2.4300 1.5281 1.3188 1.3188 1.0218 1.0218 0.9196 0.9196 0.6751 0.6751 0.8001 0.8001 0.3674 0.6209 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14790.54353253 -Hartree energ DENC = -21144.58073281 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.80031274 PAW double counting = 19066.65728819 -18922.25485568 entropy T*S EENTRO = 0.04779303 eigenvalues EBANDS = -2136.28124792 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.82620431 eV energy without entropy = -382.87399735 energy(sigma->0) = -382.84213532 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.3114108E-02 (-0.1225251E-04) number of electron 183.9999918 magnetization augmentation part 6.1623483 magnetization Broyden mixing: rms(total) = 0.17168E-02 rms(broyden)= 0.17124E-02 rms(prec ) = 0.22017E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5116 6.9031 3.1183 2.3282 1.8959 1.2250 1.2250 1.1597 1.1597 0.9421 0.9421 0.6741 0.6741 0.8447 0.8447 0.7838 0.3674 0.6090 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14790.54353253 -Hartree energ DENC = -21145.45951945 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.79727114 PAW double counting = 19067.07270012 -18922.66964015 entropy T*S EENTRO = 0.04756721 eigenvalues EBANDS = -2135.40293541 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.82931842 eV energy without entropy = -382.87688563 energy(sigma->0) = -382.84517416 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.2204358E-02 (-0.9398395E-05) number of electron 183.9999918 magnetization augmentation part 6.1623049 magnetization Broyden mixing: rms(total) = 0.15838E-02 rms(broyden)= 0.15820E-02 rms(prec ) = 0.19456E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5479 7.2024 3.5390 2.1643 2.1643 1.3853 1.3853 1.2253 1.2253 0.9543 0.9543 0.6748 0.6748 0.8739 0.8739 0.8028 0.8028 0.3674 0.5923 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14790.54353253 -Hartree energ DENC = -21145.70488012 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.79359134 PAW double counting = 19067.40329013 -18923.00014424 entropy T*S EENTRO = 0.04766904 eigenvalues EBANDS = -2135.15628706 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.83152278 eV energy without entropy = -382.87919182 energy(sigma->0) = -382.84741246 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.1924074E-02 (-0.8444650E-05) number of electron 183.9999918 magnetization augmentation part 6.1622118 magnetization Broyden mixing: rms(total) = 0.17308E-02 rms(broyden)= 0.17288E-02 rms(prec ) = 0.19444E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5927 7.6838 3.9873 2.3772 2.3772 1.4128 1.4128 1.1738 1.1738 0.9912 0.9912 1.0751 0.6735 0.6735 0.8582 0.8582 0.3674 0.7877 0.7877 0.5996 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14790.54353253 -Hartree energ DENC = -21145.89136229 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.78990936 PAW double counting = 19068.23850459 -18923.83541761 entropy T*S EENTRO = 0.04742490 eigenvalues EBANDS = -2134.96774393 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.83344685 eV energy without entropy = -382.88087175 energy(sigma->0) = -382.84925515 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.9428501E-03 (-0.3946540E-05) number of electron 183.9999918 magnetization augmentation part 6.1622275 magnetization Broyden mixing: rms(total) = 0.59564E-03 rms(broyden)= 0.59269E-03 rms(prec ) = 0.72969E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6463 8.1508 4.6026 2.5396 2.5396 1.5349 1.5349 1.2637 1.1051 1.1051 1.0571 1.0571 0.3674 0.6740 0.6740 0.8705 0.8705 0.8238 0.7774 0.7774 0.6009 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14790.54353253 -Hartree energ DENC = -21145.98995939 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.78762504 PAW double counting = 19068.26535695 -18923.86203366 entropy T*S EENTRO = 0.04735298 eigenvalues EBANDS = -2134.86796975 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.83438970 eV energy without entropy = -382.88174268 energy(sigma->0) = -382.85017403 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.5275762E-03 (-0.2691115E-05) number of electron 183.9999918 magnetization augmentation part 6.1622581 magnetization Broyden mixing: rms(total) = 0.49725E-03 rms(broyden)= 0.49501E-03 rms(prec ) = 0.57411E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6508 8.2922 4.9375 2.5740 2.5740 1.6737 1.6737 1.2800 0.9955 0.9955 1.1209 1.1209 0.3674 0.6740 0.6740 0.8597 0.8597 0.9302 0.9302 0.7682 0.7682 0.5968 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14790.54353253 -Hartree energ DENC = -21146.04070009 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.78697080 PAW double counting = 19068.10295830 -18923.69964130 entropy T*S EENTRO = 0.04735489 eigenvalues EBANDS = -2134.81709801 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.83491728 eV energy without entropy = -382.88227217 energy(sigma->0) = -382.85070224 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.1879961E-03 (-0.3170560E-06) number of electron 183.9999918 magnetization augmentation part 6.1622380 magnetization Broyden mixing: rms(total) = 0.38899E-03 rms(broyden)= 0.38889E-03 rms(prec ) = 0.44672E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6874 8.4607 5.1629 2.7013 2.7013 1.8270 1.8270 1.3884 1.3884 1.0960 1.0960 1.0240 1.0240 0.3674 0.6741 0.6741 0.8584 0.8584 0.9158 0.9158 0.7808 0.7808 0.5994 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14790.54353253 -Hartree energ DENC = -21146.05883556 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.78710721 PAW double counting = 19068.10995323 -18923.70674823 entropy T*S EENTRO = 0.04735408 eigenvalues EBANDS = -2134.79917412 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.83510527 eV energy without entropy = -382.88245935 energy(sigma->0) = -382.85088997 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 192 total energy-change (2. order) :-0.1637537E-03 (-0.6939224E-06) number of electron 183.9999918 magnetization augmentation part 6.1621994 magnetization Broyden mixing: rms(total) = 0.30043E-03 rms(broyden)= 0.30028E-03 rms(prec ) = 0.33754E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6766 8.4439 5.4767 2.9152 2.6572 1.8511 1.5791 1.5791 1.0623 1.0623 1.2018 1.2018 1.0975 0.9912 0.9912 0.3674 0.6740 0.6740 0.8685 0.8685 0.8703 0.7659 0.7659 0.5981 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14790.54353253 -Hartree energ DENC = -21146.07678311 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.78707855 PAW double counting = 19067.74737392 -18923.34417671 entropy T*S EENTRO = 0.04734922 eigenvalues EBANDS = -2134.78134902 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.83526903 eV energy without entropy = -382.88261825 energy(sigma->0) = -382.85105210 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.4699491E-04 (-0.1761344E-06) number of electron 183.9999918 magnetization augmentation part 6.1622123 magnetization Broyden mixing: rms(total) = 0.18788E-03 rms(broyden)= 0.18759E-03 rms(prec ) = 0.21184E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7119 8.5331 5.7517 3.3415 2.5785 2.2560 1.5904 1.5904 1.2046 1.2046 1.2602 1.2185 1.2185 1.0205 1.0205 0.3674 0.6740 0.6740 0.8591 0.8591 0.8695 0.8695 0.7623 0.7623 0.5982 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14790.54353253 -Hartree energ DENC = -21146.07990564 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.78706248 PAW double counting = 19067.66745265 -18923.26423988 entropy T*S EENTRO = 0.04737402 eigenvalues EBANDS = -2134.77829779 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.83531602 eV energy without entropy = -382.88269005 energy(sigma->0) = -382.85110736 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 192 total energy-change (2. order) :-0.4435408E-04 (-0.2174299E-06) number of electron 183.9999918 magnetization augmentation part 6.1622373 magnetization Broyden mixing: rms(total) = 0.17195E-03 rms(broyden)= 0.17155E-03 rms(prec ) = 0.19227E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7254 8.5673 6.2298 3.6334 2.5638 2.4915 1.6507 1.6507 1.1705 1.1705 1.3631 1.0572 1.0572 1.0901 1.0901 0.3674 0.6740 0.6740 0.8618 0.8618 0.9413 0.9413 0.8826 0.7737 0.7737 0.5984 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14790.54353253 -Hartree energ DENC = -21146.09092888 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.78706643 PAW double counting = 19067.60335202 -18923.20010808 entropy T*S EENTRO = 0.04738638 eigenvalues EBANDS = -2134.76736637 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.83536038 eV energy without entropy = -382.88274676 energy(sigma->0) = -382.85115584 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1800356E-04 (-0.8170952E-07) number of electron 183.9999918 magnetization augmentation part 6.1622377 magnetization Broyden mixing: rms(total) = 0.80965E-04 rms(broyden)= 0.80863E-04 rms(prec ) = 0.92419E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7240 8.6491 6.3690 3.9232 2.5584 2.5584 1.6452 1.6452 1.2889 1.2889 1.1274 1.1274 1.0566 1.0566 1.1326 1.1326 0.3674 0.6740 0.6740 0.8625 0.8625 1.0071 0.8298 0.8298 0.7793 0.7793 0.5984 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14790.54353253 -Hartree energ DENC = -21146.09490645 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.78701791 PAW double counting = 19067.70678458 -18923.30355669 entropy T*S EENTRO = 0.04737392 eigenvalues EBANDS = -2134.76332977 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.83537838 eV energy without entropy = -382.88275230 energy(sigma->0) = -382.85116969 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.1045900E-04 (-0.6118280E-07) number of electron 183.9999918 magnetization augmentation part 6.1622336 magnetization Broyden mixing: rms(total) = 0.92162E-04 rms(broyden)= 0.92117E-04 rms(prec ) = 0.99544E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7311 8.7563 6.5686 4.1318 2.4848 2.4848 1.6235 1.6235 1.7047 1.1369 1.1369 1.3952 1.1287 1.1287 0.3674 1.0093 1.0093 0.6740 0.6740 0.8606 0.8606 0.9831 0.9831 0.9968 0.8770 0.7715 0.7715 0.5984 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14790.54353253 -Hartree energ DENC = -21146.10016851 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.78711420 PAW double counting = 19067.75757523 -18923.35436655 entropy T*S EENTRO = 0.04737532 eigenvalues EBANDS = -2134.75815666 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.83538884 eV energy without entropy = -382.88276416 energy(sigma->0) = -382.85118061 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.8343291E-05 (-0.2799905E-07) number of electron 183.9999918 magnetization augmentation part 6.1622336 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14790.54353253 -Hartree energ DENC = -21146.10405384 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.78713744 PAW double counting = 19067.72415088 -18923.32093017 entropy T*S EENTRO = 0.04737777 eigenvalues EBANDS = -2134.75431738 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.83539718 eV energy without entropy = -382.88277495 energy(sigma->0) = -382.85118977 -------------------------------------------------------------------------------------------------------- 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 -57.5303 2 -57.4571 3 -57.9651 4 -57.7301 5 -57.4019 6 -57.9976 7 -93.0699 8 -93.4771 9 -93.0232 10 -92.7779 11 -92.8063 12 -93.1679 13 -93.6229 14 -93.0970 15 -92.8221 16 -92.8042 17 -79.4251 18 -79.7711 19 -80.4347 20 -80.2418 21 -79.5950 22 -79.8326 23 -80.4136 24 -80.2722 25 -71.9386 26 -72.2295 27 -72.3020 28 -71.9166 29 -72.1227 30 -72.2408 31 -41.7083 32 -41.6040 33 -43.4945 34 -41.2375 35 -41.2028 36 -41.2972 37 -41.7671 38 -41.8077 39 -41.7352 40 -44.7222 41 -44.6289 42 -39.7037 43 -39.8722 44 -39.7511 45 -39.7620 46 -39.7025 47 -39.8113 48 -42.9512 49 -42.9297 50 -43.0631 51 -43.5985 52 -41.8213 53 -41.7039 54 -43.7057 55 -41.4977 56 -41.2178 57 -41.4426 58 -41.7401 59 -41.7820 60 -41.6898 61 -44.7680 62 -44.8285 63 -39.8274 64 -39.7305 65 -39.8566 66 -39.7111 67 -39.7745 68 -39.8053 69 -42.9092 70 -42.9442 71 -42.9727 72 -42.9696 E-fermi : -5.1273 XC(G=0): -1.0276 alpha+bet : -0.5867 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.0058 2.00000 2 -24.9960 2.00000 3 -24.5067 2.00000 4 -24.4433 2.00000 5 -24.2079 2.00000 6 -24.1664 2.00000 7 -23.7100 2.00000 8 -23.6427 2.00000 9 -20.9442 2.00000 10 -20.4332 2.00000 11 -20.3893 2.00000 12 -20.2576 2.00000 13 -19.5715 2.00000 14 -19.4848 2.00000 15 -17.2561 2.00000 16 -17.2385 2.00000 17 -16.8108 2.00000 18 -16.7216 2.00000 19 -16.3828 2.00000 20 -16.3009 2.00000 21 -13.7087 2.00000 22 -13.6003 2.00000 23 -13.4109 2.00000 24 -13.2353 2.00000 25 -12.9562 2.00000 26 -12.6986 2.00000 27 -12.5177 2.00000 28 -12.4917 2.00000 29 -12.3202 2.00000 30 -12.2809 2.00000 31 -11.7710 2.00000 32 -11.7296 2.00000 33 -11.5270 2.00000 34 -11.3767 2.00000 35 -11.3114 2.00000 36 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along one line pseudopotential strength for first ion, spin component: 1 10.177 13.533 0.001 0.003 -0.001 -0.004 -0.010 0.003 13.533 17.995 0.002 0.004 -0.001 -0.005 -0.014 0.004 0.001 0.002 -4.313 0.002 -0.003 8.439 -0.003 0.005 0.003 0.004 0.002 -4.311 0.001 -0.003 8.435 -0.002 -0.001 -0.001 -0.003 0.001 -4.307 0.005 -0.002 8.427 -0.004 -0.005 8.439 -0.003 0.005 -18.648 0.005 -0.010 -0.010 -0.014 -0.003 8.435 -0.002 0.005 -18.640 0.003 0.003 0.004 0.005 -0.002 8.427 -0.010 0.003 -18.625 total augmentation occupancy for first ion, spin component: 1 7.333 -3.119 0.097 0.197 -0.019 0.014 0.031 -0.003 -3.119 1.354 -0.073 -0.156 0.023 -0.008 -0.017 0.002 0.097 -0.073 1.594 -0.002 -0.007 0.138 -0.003 0.005 0.197 -0.156 -0.002 1.594 0.006 -0.003 0.132 -0.001 -0.019 0.023 -0.007 0.006 1.619 0.005 -0.001 0.126 0.014 -0.008 0.138 -0.003 0.005 0.012 -0.001 0.001 0.031 -0.017 -0.003 0.132 -0.001 -0.001 0.011 -0.000 -0.003 0.002 0.005 -0.001 0.126 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 4760.95428 4334.46623 5695.11044 587.54509 -498.52190 1195.11818 Hartree 6730.00885 6443.98182 7972.11403 532.25445 -428.27984 1181.14106 E(xc) -724.28033 -724.74858 -724.65669 0.14352 -0.29893 -0.17587 Local -13471.94440-12765.39683-15645.61271 -1121.08305 907.06666 -2383.69954 n-local -65.85207 -62.20197 -66.38880 -1.44060 0.60653 -1.79204 augment 10.82492 10.27324 10.05661 -0.12500 1.40728 0.02933 Kinetic 2743.28468 2742.30931 2735.35885 1.82591 17.72896 8.09989 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -4.2413247 -8.5540486 -11.2555351 -0.8796772 -0.2912469 -1.2789911 in kB -0.7550394 -1.5227892 -2.0037070 -0.1565999 -0.0518477 -0.2276856 external PRESSURE = -1.4271785 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 0.033333333 0.050000000 0.066666667 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.106E+03 -.310E+02 -.105E+03 -.105E+03 0.297E+02 0.102E+03 -.984E+00 0.130E+01 0.325E+01 0.328E-04 -.205E-04 0.371E-04 0.614E+02 0.186E+03 0.252E+02 -.611E+02 -.183E+03 -.249E+02 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-.559E+02 0.283E+02 0.645E+02 0.576E+02 -.110E+01 -.702E+01 -.170E+01 0.739E-05 0.528E-04 -.322E-05 -.776E+02 0.576E+02 -.449E+02 0.838E+02 -.619E+02 0.465E+02 -.588E+01 0.419E+01 -.150E+01 0.430E-04 -.223E-04 -.165E-04 -.701E+02 0.125E+02 0.661E+02 0.752E+02 -.110E+02 -.710E+02 -.511E+01 -.145E+01 0.489E+01 0.426E-04 0.412E-04 -.165E-04 -.342E+02 0.853E+02 -.304E+02 0.360E+02 -.908E+02 0.345E+02 -.183E+01 0.559E+01 -.406E+01 0.101E-04 -.534E-05 0.398E-04 ----------------------------------------------------------------------------------------------- 0.322E+02 -.518E+02 -.290E+02 0.128E-12 -.142E-12 -.313E-12 -.322E+02 0.518E+02 0.290E+02 0.981E-03 -.783E-03 -.565E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.53197 10.52507 4.94809 -0.131653 -0.004782 -0.046354 8.10701 7.91302 4.24941 -0.041012 -0.065008 -0.029422 4.19802 9.10076 3.47294 -0.051989 0.011524 -0.009514 19.57506 12.84414 7.23519 -0.320419 0.207925 0.101678 16.80706 11.61580 7.71446 -0.085194 -0.553760 -0.400473 17.78905 15.50991 7.20374 0.056581 -0.048615 -0.014836 8.13137 9.77654 4.32269 -0.080497 -0.023992 0.049542 5.13252 10.69978 3.74528 0.061648 -0.072918 0.021874 10.81098 10.75808 5.45163 0.073132 0.062161 -0.049995 13.32220 9.41687 5.18380 0.175923 -0.525871 0.118898 11.29370 8.40321 7.32876 0.061580 0.039580 -0.069573 18.33262 11.54191 6.67096 -0.001553 0.176727 -0.285328 19.28718 14.56018 6.53823 -0.169768 0.101722 -0.103552 19.04042 8.44754 6.46372 0.133329 -0.319268 -0.093507 17.04019 6.43966 5.40793 0.067551 0.302410 -0.124230 16.88935 7.34283 8.32057 0.586052 0.044411 0.567992 8.51763 10.37725 2.83178 0.048790 0.001557 0.064292 9.26012 10.26625 5.42715 -0.451814 -0.140014 0.001428 5.87038 11.24680 2.34563 -0.107203 0.080584 -0.141429 4.06522 11.89983 4.18085 -0.319050 -0.024575 0.093954 17.85077 11.74256 5.09201 0.104861 -0.109171 0.088974 18.91454 10.02538 6.88298 0.118596 -0.036773 0.006114 19.13395 14.31310 4.88615 0.079699 -0.102015 0.123644 20.64346 15.50976 6.74201 -0.039928 -0.294160 -0.374469 11.80635 9.43361 5.99182 -0.477378 -0.240262 0.304610 10.45521 9.17954 8.61730 0.029765 0.152308 0.061701 13.59615 11.08578 4.95970 1.306346 -0.611456 -1.292627 17.63698 7.45010 6.73350 -0.114744 -0.036037 -0.084514 17.96905 7.71933 9.64728 -0.769428 -0.151821 -0.606646 18.07487 5.18838 4.82894 0.025638 -0.108333 0.065864 6.20086 9.96093 5.83505 -0.043157 -0.017886 0.020386 6.79181 11.53735 5.30187 -0.003123 0.029326 0.001765 7.77938 10.84331 2.39029 -0.056738 0.024168 -0.036092 7.94652 7.44913 5.23418 0.001009 0.027956 -0.000692 9.05682 7.52834 3.84692 0.002877 0.027977 0.011291 7.30563 7.57300 3.57284 0.028673 -0.013557 0.028829 3.40107 9.23076 2.72534 -0.025249 -0.024163 -0.015113 3.72951 8.76139 4.41059 -0.015348 -0.014289 -0.005659 4.85554 8.29019 3.12438 0.022536 0.038263 -0.001422 5.30708 11.68995 1.68726 0.083467 -0.060296 0.091080 3.21845 11.61937 4.57243 0.191712 0.096113 -0.096108 11.28338 11.16945 4.10397 -0.268858 0.003883 -0.028833 10.89438 11.92357 6.39499 0.015361 -0.073442 -0.036890 14.31557 8.76182 6.05855 0.280273 -0.266457 0.221425 13.40230 8.69038 3.86542 -0.152008 0.185628 0.096431 10.35117 7.37391 6.81531 -0.051356 -0.053930 -0.039151 12.50114 7.75988 7.92324 0.052014 0.051176 -0.114804 9.50759 9.50991 8.47198 -0.200601 -0.017290 -0.081234 10.92031 9.79358 9.28307 0.134386 -0.075026 -0.061086 14.53499 11.36162 4.72210 0.570258 0.315194 -0.394618 13.23640 11.72325 5.61076 -0.631886 1.166254 1.343598 19.37913 12.88350 8.32198 0.133209 0.114590 0.067934 20.65255 12.62973 7.12820 -0.168765 -0.189050 -0.206346 18.26184 12.47965 4.60346 0.070333 0.116805 0.048673 16.99419 11.75533 8.77276 0.035000 -0.027898 0.482604 16.31484 10.64104 7.54524 -0.098117 0.096764 0.241963 16.11924 12.37201 7.36338 -0.375823 0.525389 -0.093887 17.75048 16.52298 6.76731 0.091623 -0.064333 -0.033809 17.84194 15.63931 8.29555 0.034143 -0.031137 0.057324 16.81432 15.04288 6.98506 0.163545 -0.121233 -0.032478 19.30356 15.05635 4.28822 0.008296 0.079514 0.015141 20.63918 16.12629 7.47823 0.023427 0.337808 0.343482 19.33392 8.32832 4.99909 0.030323 0.007228 0.050139 20.20006 7.98252 7.27382 0.030222 -0.124522 -0.028293 15.78587 5.79241 5.89670 0.054957 0.067659 0.050588 16.79230 7.30148 4.20388 0.007495 -0.087735 0.165502 15.78190 8.31727 8.46974 -0.130419 0.100676 -0.030725 16.37979 5.94971 8.49983 0.040047 0.030885 -0.044221 18.13275 8.69228 9.87229 0.079469 0.182896 0.081411 18.78074 7.15236 9.84117 0.295639 -0.161161 0.048607 18.80349 5.39639 4.15197 0.012052 0.045665 -0.022469 18.34497 4.40015 5.41420 -0.038759 0.039513 -0.008340 ----------------------------------------------------------------------------------- total drift: 0.011328 -0.009313 0.021164 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -382.8353971825 eV energy without entropy= -382.8827749502 energy(sigma->0) = -382.85118977 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.500 0.013 2.185 2 0.672 1.505 0.017 2.194 3 0.672 1.504 0.017 2.193 4 0.671 1.486 0.013 2.170 5 0.675 1.527 0.018 2.219 6 0.671 1.495 0.017 2.183 7 0.669 0.966 0.335 1.970 8 0.673 0.964 0.321 1.959 9 0.681 0.979 0.282 1.941 10 0.685 1.006 0.253 1.943 11 0.678 0.978 0.234 1.890 12 0.667 0.965 0.339 1.971 13 0.670 0.946 0.311 1.928 14 0.672 0.964 0.276 1.912 15 0.677 0.972 0.232 1.881 16 0.679 0.971 0.229 1.879 17 1.244 2.951 0.010 4.205 18 1.239 2.978 0.006 4.222 19 1.242 2.951 0.010 4.203 20 1.246 2.941 0.010 4.197 21 1.243 2.950 0.010 4.202 22 1.235 2.984 0.005 4.223 23 1.241 2.952 0.010 4.203 24 1.245 2.949 0.011 4.205 25 0.972 2.209 0.006 3.187 26 0.964 2.237 0.014 3.214 27 0.972 2.269 0.016 3.256 28 0.974 2.188 0.006 3.167 29 0.961 2.235 0.014 3.211 30 0.963 2.237 0.014 3.213 31 0.159 0.002 0.000 0.162 32 0.159 0.002 0.000 0.161 33 0.149 0.006 0.000 0.155 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 36 0.162 0.002 0.000 0.164 37 0.162 0.002 0.000 0.164 38 0.161 0.002 0.000 0.164 39 0.161 0.002 0.000 0.163 40 0.153 0.006 0.000 0.159 41 0.154 0.006 0.000 0.160 42 0.151 0.001 0.000 0.152 43 0.152 0.001 0.000 0.152 44 0.154 0.001 0.000 0.155 45 0.150 0.001 0.000 0.150 46 0.153 0.001 0.000 0.153 47 0.151 0.001 0.000 0.152 48 0.162 0.004 0.000 0.166 49 0.161 0.004 0.000 0.165 50 0.164 0.004 0.000 0.168 51 0.172 0.005 0.000 0.177 52 0.159 0.002 0.000 0.162 53 0.158 0.002 0.000 0.160 54 0.150 0.006 0.000 0.156 55 0.165 0.002 0.000 0.167 56 0.160 0.002 0.000 0.162 57 0.166 0.002 0.000 0.168 58 0.161 0.002 0.000 0.163 59 0.162 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 0.158 0.006 0.000 0.164 63 0.152 0.001 0.000 0.152 64 0.153 0.001 0.000 0.154 65 0.151 0.001 0.000 0.152 66 0.150 0.001 0.000 0.151 67 0.153 0.001 0.000 0.154 68 0.151 0.001 0.000 0.152 69 0.162 0.004 0.000 0.167 70 0.163 0.004 0.000 0.168 71 0.161 0.004 0.000 0.165 72 0.161 0.004 0.000 0.165 -------------------------------------------------- tot 33.15 55.87 3.06 92.07 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): 737.174 User time (sec): 649.479 System time (sec): 87.695 Elapsed time (sec): 736.837 Maximum memory used (kb): 1305548. Average memory used (kb): N/A Minor page faults: 389798 Major page faults: 0 Voluntary context switches: 12995