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 03:12:39 running on 3 total cores distrk: each k-point on 3 cores, 1 groups distr: one band on NCORE= 1 cores, 3 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.77 1.11 0.73 0.75 0.32 NPAR = 3 POTCAR: PAW_PBE C 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE C 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.30 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06 0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06 1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06 1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE C 08Apr2002 : energy of atom 1 EATOM= -147.1560 kinetic energy error for atom= 0.0288 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 5 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.221 0.526 0.336- 31 1.10 32 1.10 8 1.86 7 1.89 2 0.273 0.396 0.287- 34 1.10 35 1.10 36 1.10 7 1.87 3 0.143 0.455 0.237- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.641 0.641 0.477- 53 1.10 52 1.10 13 1.85 12 1.85 5 0.547 0.584 0.487- 56 1.09 55 1.10 57 1.11 12 1.85 6 0.589 0.777 0.477- 60 1.10 58 1.10 59 1.10 13 1.87 7 0.275 0.489 0.294- 18 1.65 17 1.65 2 1.87 1 1.89 8 0.175 0.534 0.255- 20 1.67 19 1.68 1 1.86 3 1.87 9 0.366 0.538 0.370- 42 1.49 43 1.49 18 1.65 25 1.75 10 0.454 0.472 0.367- 45 1.50 44 1.51 27 1.73 25 1.74 11 0.381 0.420 0.495- 46 1.49 47 1.49 26 1.73 25 1.75 12 0.602 0.577 0.431- 22 1.64 21 1.66 5 1.85 4 1.85 13 0.637 0.727 0.432- 24 1.66 23 1.68 4 1.85 6 1.87 14 0.630 0.423 0.425- 64 1.49 63 1.49 22 1.65 28 1.73 15 0.565 0.322 0.355- 66 1.49 65 1.49 30 1.73 28 1.76 16 0.560 0.368 0.550- 68 1.49 67 1.49 29 1.72 28 1.76 17 0.288 0.522 0.196- 33 0.98 7 1.65 18 0.315 0.509 0.365- 9 1.65 7 1.65 19 0.199 0.560 0.161- 40 0.97 8 1.68 20 0.139 0.595 0.282- 41 0.97 8 1.67 21 0.596 0.585 0.321- 54 0.98 12 1.66 22 0.620 0.501 0.453- 12 1.64 14 1.65 23 0.632 0.716 0.321- 61 0.97 13 1.68 24 0.684 0.768 0.447- 62 0.97 13 1.66 25 0.400 0.474 0.412- 10 1.74 9 1.75 11 1.75 26 0.352 0.459 0.581- 48 1.02 49 1.02 11 1.73 27 0.470 0.555 0.364- 51 1.02 50 1.02 10 1.73 28 0.584 0.371 0.444- 14 1.73 15 1.76 16 1.76 29 0.595 0.387 0.637- 69 1.02 70 1.02 16 1.72 30 0.600 0.259 0.317- 71 1.02 72 1.02 15 1.73 31 0.210 0.497 0.394- 1 1.10 32 0.229 0.577 0.360- 1 1.10 33 0.262 0.542 0.165- 17 0.98 34 0.268 0.373 0.353- 2 1.10 35 0.305 0.376 0.260- 2 1.10 36 0.246 0.379 0.242- 2 1.10 37 0.116 0.461 0.187- 3 1.10 38 0.127 0.437 0.299- 3 1.10 39 0.165 0.415 0.214- 3 1.10 40 0.180 0.583 0.117- 19 0.97 41 0.111 0.583 0.308- 20 0.97 42 0.383 0.558 0.280- 9 1.49 43 0.366 0.597 0.431- 9 1.49 44 0.480 0.423 0.422- 10 1.51 45 0.457 0.453 0.271- 10 1.50 46 0.349 0.371 0.454- 11 1.49 47 0.420 0.387 0.534- 11 1.49 48 0.320 0.475 0.569- 26 1.02 49 0.368 0.489 0.624- 26 1.02 50 0.498 0.567 0.329- 27 1.02 51 0.473 0.577 0.426- 27 1.02 52 0.635 0.641 0.549- 4 1.10 53 0.675 0.622 0.465- 4 1.10 54 0.609 0.627 0.298- 21 0.98 55 0.546 0.575 0.559- 5 1.10 56 0.531 0.542 0.455- 5 1.09 57 0.530 0.631 0.469- 5 1.11 58 0.588 0.828 0.447- 6 1.10 59 0.591 0.783 0.550- 6 1.10 60 0.557 0.753 0.461- 6 1.10 61 0.640 0.753 0.283- 23 0.97 62 0.685 0.803 0.492- 24 0.97 63 0.641 0.419 0.329- 14 1.49 64 0.669 0.403 0.480- 14 1.49 65 0.523 0.290 0.388- 15 1.49 66 0.557 0.365 0.276- 15 1.49 67 0.523 0.418 0.557- 16 1.49 68 0.543 0.299 0.562- 16 1.49 69 0.602 0.435 0.652- 29 1.02 70 0.622 0.358 0.650- 29 1.02 71 0.625 0.271 0.273- 30 1.02 72 0.609 0.222 0.359- 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) 0.221199050 0.525762770 0.335921730 0.273163150 0.395566570 0.287112670 0.142960510 0.454540980 0.237173130 0.640832010 0.641046930 0.476757040 0.547397950 0.584128260 0.486832910 0.589100040 0.777105850 0.476568840 0.275125450 0.488775170 0.294123530 0.174553820 0.534233570 0.254927140 0.366352540 0.538152520 0.369830510 0.453703750 0.472442950 0.366913080 0.380620870 0.420391130 0.495195710 0.602113380 0.577346240 0.431134140 0.636874410 0.727092510 0.431692730 0.629924950 0.423161010 0.425159420 0.564932240 0.322064150 0.354798680 0.559811740 0.367966320 0.549910400 0.287681110 0.521712850 0.196211420 0.314884610 0.509299000 0.365087040 0.199027720 0.560268040 0.160701140 0.139153700 0.595263700 0.281939280 0.596412760 0.584896720 0.321407640 0.619752830 0.501280200 0.452909370 0.632461770 0.715836010 0.321339360 0.684358000 0.768414460 0.447426410 0.400288280 0.474341230 0.411796090 0.351663900 0.458637240 0.580522860 0.469782750 0.555323270 0.364463180 0.584482180 0.371447570 0.443543060 0.595215170 0.386807510 0.636506120 0.599872040 0.259288910 0.317237240 0.209583660 0.497149940 0.394382160 0.229067700 0.576593790 0.360045740 0.262194990 0.541978160 0.165488710 0.267989770 0.372546540 0.352933600 0.304876350 0.376499190 0.260347800 0.246381180 0.378507910 0.242394100 0.116441610 0.460760520 0.187121150 0.127413100 0.436829570 0.299370380 0.165339710 0.414696380 0.213573660 0.180458820 0.583203610 0.117426950 0.110756000 0.582907530 0.307994110 0.382779390 0.557869460 0.280132780 0.365522720 0.596803100 0.431286470 0.479677710 0.423041970 0.422023730 0.457471300 0.453230710 0.270689380 0.349395070 0.371475880 0.454473730 0.420458070 0.386653670 0.533726160 0.320128640 0.475196040 0.569027900 0.367783560 0.489164050 0.624174730 0.497791720 0.566684630 0.328966080 0.472792090 0.576901850 0.425570710 0.635009200 0.641475250 0.549361850 0.674640770 0.622046640 0.464529260 0.609126250 0.626523740 0.297645030 0.545524750 0.574718060 0.558873790 0.530611530 0.541754220 0.455273110 0.529754950 0.631051920 0.469470780 0.588327050 0.827543330 0.447188660 0.591122250 0.782703630 0.549512220 0.556990740 0.753066470 0.461428380 0.640335390 0.753285910 0.283393670 0.684625610 0.803258470 0.492179630 0.641351960 0.418582540 0.328510190 0.669096080 0.403268930 0.480169650 0.523211770 0.290231610 0.387797860 0.556765480 0.365052700 0.275520310 0.522826640 0.417515950 0.557199380 0.542599580 0.298604770 0.561650940 0.601554890 0.435414210 0.651861650 0.622178820 0.357702750 0.650114420 0.624551810 0.270584990 0.273227860 0.609466480 0.221628720 0.358607600 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) 0.22119905 0.52576277 0.33592173 0.27316315 0.39556657 0.28711267 0.14296051 0.45454098 0.23717313 0.64083201 0.64104693 0.47675704 0.54739795 0.58412826 0.48683291 0.58910004 0.77710585 0.47656884 0.27512545 0.48877517 0.29412353 0.17455382 0.53423357 0.25492714 0.36635254 0.53815252 0.36983051 0.45370375 0.47244295 0.36691308 0.38062087 0.42039113 0.49519571 0.60211338 0.57734624 0.43113414 0.63687441 0.72709251 0.43169273 0.62992495 0.42316101 0.42515942 0.56493224 0.32206415 0.35479868 0.55981174 0.36796632 0.54991040 0.28768111 0.52171285 0.19621142 0.31488461 0.50929900 0.36508704 0.19902772 0.56026804 0.16070114 0.13915370 0.59526370 0.28193928 0.59641276 0.58489672 0.32140764 0.61975283 0.50128020 0.45290937 0.63246177 0.71583601 0.32133936 0.68435800 0.76841446 0.44742641 0.40028828 0.47434123 0.41179609 0.35166390 0.45863724 0.58052286 0.46978275 0.55532327 0.36446318 0.58448218 0.37144757 0.44354306 0.59521517 0.38680751 0.63650612 0.59987204 0.25928891 0.31723724 0.20958366 0.49714994 0.39438216 0.22906770 0.57659379 0.36004574 0.26219499 0.54197816 0.16548871 0.26798977 0.37254654 0.35293360 0.30487635 0.37649919 0.26034780 0.24638118 0.37850791 0.24239410 0.11644161 0.46076052 0.18712115 0.12741310 0.43682957 0.29937038 0.16533971 0.41469638 0.21357366 0.18045882 0.58320361 0.11742695 0.11075600 0.58290753 0.30799411 0.38277939 0.55786946 0.28013278 0.36552272 0.59680310 0.43128647 0.47967771 0.42304197 0.42202373 0.45747130 0.45323071 0.27068938 0.34939507 0.37147588 0.45447373 0.42045807 0.38665367 0.53372616 0.32012864 0.47519604 0.56902790 0.36778356 0.48916405 0.62417473 0.49779172 0.56668463 0.32896608 0.47279209 0.57690185 0.42557071 0.63500920 0.64147525 0.54936185 0.67464077 0.62204664 0.46452926 0.60912625 0.62652374 0.29764503 0.54552475 0.57471806 0.55887379 0.53061153 0.54175422 0.45527311 0.52975495 0.63105192 0.46947078 0.58832705 0.82754333 0.44718866 0.59112225 0.78270363 0.54951222 0.55699074 0.75306647 0.46142838 0.64033539 0.75328591 0.28339367 0.68462561 0.80325847 0.49217963 0.64135196 0.41858254 0.32851019 0.66909608 0.40326893 0.48016965 0.52321177 0.29023161 0.38779786 0.55676548 0.36505270 0.27552031 0.52282664 0.41751595 0.55719938 0.54259958 0.29860477 0.56165094 0.60155489 0.43541421 0.65186165 0.62217882 0.35770275 0.65011442 0.62455181 0.27058499 0.27322786 0.60946648 0.22162872 0.35860760 position of ions in cartesian coordinates (Angst): 6.63597150 10.51525540 5.03882595 8.19489450 7.91133140 4.30669005 4.28881530 9.09081960 3.55759695 19.22496030 12.82093860 7.15135560 16.42193850 11.68256520 7.30249365 17.67300120 15.54211700 7.14853260 8.25376350 9.77550340 4.41185295 5.23661460 10.68467140 3.82390710 10.99057620 10.76305040 5.54745765 13.61111250 9.44885900 5.50369620 11.41862610 8.40782260 7.42793565 18.06340140 11.54692480 6.46701210 19.10623230 14.54185020 6.47539095 18.89774850 8.46322020 6.37739130 16.94796720 6.44128300 5.32198020 16.79435220 7.35932640 8.24865600 8.63043330 10.43425700 2.94317130 9.44653830 10.18598000 5.47630560 5.97083160 11.20536080 2.41051710 4.17461100 11.90527400 4.22908920 17.89238280 11.69793440 4.82111460 18.59258490 10.02560400 6.79364055 18.97385310 14.31672020 4.82009040 20.53074000 15.36828920 6.71139615 12.00864840 9.48682460 6.17694135 10.54991700 9.17274480 8.70784290 14.09348250 11.10646540 5.46694770 17.53446540 7.42895140 6.65314590 17.85645510 7.73615020 9.54759180 17.99616120 5.18577820 4.75855860 6.28750980 9.94299880 5.91573240 6.87203100 11.53187580 5.40068610 7.86584970 10.83956320 2.48233065 8.03969310 7.45093080 5.29400400 9.14629050 7.52998380 3.90521700 7.39143540 7.57015820 3.63591150 3.49324830 9.21521040 2.80681725 3.82239300 8.73659140 4.49055570 4.96019130 8.29392760 3.20360490 5.41376460 11.66407220 1.76140425 3.32268000 11.65815060 4.61991165 11.48338170 11.15738920 4.20199170 10.96568160 11.93606200 6.46929705 14.39033130 8.46083940 6.33035595 13.72413900 9.06461420 4.06034070 10.48185210 7.42951760 6.81710595 12.61374210 7.73307340 8.00589240 9.60385920 9.50392080 8.53541850 11.03350680 9.78328100 9.36262095 14.93375160 11.33369260 4.93449120 14.18376270 11.53803700 6.38356065 19.05027600 12.82950500 8.24042775 20.23922310 12.44093280 6.96793890 18.27378750 12.53047480 4.46467545 16.36574250 11.49436120 8.38310685 15.91834590 10.83508440 6.82909665 15.89264850 12.62103840 7.04206170 17.64981150 16.55086660 6.70782990 17.73366750 15.65407260 8.24268330 16.70972220 15.06132940 6.92142570 19.21006170 15.06571820 4.25090505 20.53876830 16.06516940 7.38269445 19.24055880 8.37165080 4.92765285 20.07288240 8.06537860 7.20254475 15.69635310 5.80463220 5.81696790 16.70296440 7.30105400 4.13280465 15.68479920 8.35031900 8.35799070 16.27798740 5.97209540 8.42476410 18.04664670 8.70828420 9.77792475 18.66536460 7.15405500 9.75171630 18.73655430 5.41169980 4.09841790 18.28399440 4.43257440 5.37911400 -------------------------------------------------------------------------------------------------------- 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 563032. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 8000. 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 2400 Maximum index for augmentation-charges 1434 (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) : 0.1451905E+04 (-0.4425130E+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 = 15329.15430575 -Hartree energ DENC = -20843.27318607 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.54101540 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.02571638 eigenvalues EBANDS = -1104.34168737 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1451.90468352 eV energy without entropy = 1451.93039990 energy(sigma->0) = 1451.91325564 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 426 total energy-change (2. order) :-0.1222467E+04 (-0.1147028E+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 = 15329.15430575 -Hartree energ DENC = -20843.27318607 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.54101540 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.05402056 eigenvalues EBANDS = -2326.88798608 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 229.43812175 eV energy without entropy = 229.38410119 energy(sigma->0) = 229.42011490 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5899764E+03 (-0.5864232E+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 = 15329.15430575 -Hartree energ DENC = -20843.27318607 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.54101540 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02870697 eigenvalues EBANDS = -2916.83909498 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -360.53830075 eV energy without entropy = -360.56700772 energy(sigma->0) = -360.54786974 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.7224325E+02 (-0.7195863E+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 = 15329.15430575 -Hartree energ DENC = -20843.27318607 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.54101540 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03670978 eigenvalues EBANDS = -2989.09034347 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -432.78154641 eV energy without entropy = -432.81825620 energy(sigma->0) = -432.79378301 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1645029E+01 (-0.1642302E+01) number of electron 184.0000068 magnetization augmentation part 8.2772688 magnetization Broyden mixing: rms(total) = 0.42659E+01 rms(broyden)= 0.42635E+01 rms(prec ) = 0.44254E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15329.15430575 -Hartree energ DENC = -20843.27318607 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.54101540 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03715533 eigenvalues EBANDS = -2990.73581772 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.42657512 eV energy without entropy = -434.46373045 energy(sigma->0) = -434.43896023 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4578053E+02 (-0.1474955E+02) number of electron 184.0000057 magnetization augmentation part 6.3861271 magnetization Broyden mixing: rms(total) = 0.20835E+01 rms(broyden)= 0.20827E+01 rms(prec ) = 0.21216E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1534 1.1534 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15329.15430575 -Hartree energ DENC = -21271.11625813 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.74223478 PAW double counting = 10144.29824706 -9998.80859461 entropy T*S EENTRO = 0.03662584 eigenvalues EBANDS = -2537.19431476 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.64604847 eV energy without entropy = -388.68267431 energy(sigma->0) = -388.65825708 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3449244E+01 (-0.1307505E+01) number of electron 184.0000057 magnetization augmentation part 6.0965276 magnetization Broyden mixing: rms(total) = 0.10395E+01 rms(broyden)= 0.10392E+01 rms(prec ) = 0.10644E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2902 1.2902 1.2902 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15329.15430575 -Hartree energ DENC = -21414.31537910 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.90587572 PAW double counting = 15081.05605809 -14936.29707766 entropy T*S EENTRO = 0.01904017 eigenvalues EBANDS = -2397.96133253 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.19680397 eV energy without entropy = -385.21584414 energy(sigma->0) = -385.20315069 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.1464113E+01 (-0.1827053E+00) number of electron 184.0000056 magnetization augmentation part 6.1892988 magnetization Broyden mixing: rms(total) = 0.43032E+00 rms(broyden)= 0.43026E+00 rms(prec ) = 0.45019E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4692 2.2613 1.0731 1.0731 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15329.15430575 -Hartree energ DENC = -21488.67045353 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.87364333 PAW double counting = 17329.23863868 -17184.69579700 entropy T*S EENTRO = 0.05226718 eigenvalues EBANDS = -2325.92700061 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.73269060 eV energy without entropy = -383.78495778 energy(sigma->0) = -383.75011299 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5227312E+00 (-0.1547423E+00) number of electron 184.0000056 magnetization augmentation part 6.1662819 magnetization Broyden mixing: rms(total) = 0.11328E+00 rms(broyden)= 0.11311E+00 rms(prec ) = 0.13332E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3188 2.3326 1.0694 1.0694 0.8036 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15329.15430575 -Hartree energ DENC = -21572.20178668 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.93182612 PAW double counting = 18986.78087418 -18842.53678215 entropy T*S EENTRO = 0.03105374 eigenvalues EBANDS = -2245.61115592 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.20995937 eV energy without entropy = -383.24101311 energy(sigma->0) = -383.22031062 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.7036559E-01 (-0.1745279E-01) number of electron 184.0000055 magnetization augmentation part 6.1551884 magnetization Broyden mixing: rms(total) = 0.95012E-01 rms(broyden)= 0.94937E-01 rms(prec ) = 0.11102E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1894 2.3018 1.1427 0.9195 0.7916 0.7916 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15329.15430575 -Hartree energ DENC = -21592.33631166 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.52891925 PAW double counting = 19104.67031529 -18960.41350973 entropy T*S EENTRO = 0.03743154 eigenvalues EBANDS = -2226.02244983 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.13959378 eV energy without entropy = -383.17702532 energy(sigma->0) = -383.15207096 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.2497403E-01 (-0.1255133E-01) number of electron 184.0000056 magnetization augmentation part 6.1507127 magnetization Broyden mixing: rms(total) = 0.84960E-01 rms(broyden)= 0.84822E-01 rms(prec ) = 0.10221E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1833 2.2465 1.3545 1.0984 1.0984 0.9074 0.3944 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15329.15430575 -Hartree energ DENC = -21601.07074513 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.65502573 PAW double counting = 19091.47171380 -18947.17688898 entropy T*S EENTRO = 0.05053265 eigenvalues EBANDS = -2217.44026917 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.11461975 eV energy without entropy = -383.16515240 energy(sigma->0) = -383.13146397 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 381 total energy-change (2. order) : 0.2329474E-01 (-0.1179649E-01) number of electron 184.0000056 magnetization augmentation part 6.1505901 magnetization Broyden mixing: rms(total) = 0.10575E+00 rms(broyden)= 0.10546E+00 rms(prec ) = 0.12025E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1349 2.0135 2.0135 1.0703 1.0703 0.7125 0.7125 0.3517 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15329.15430575 -Hartree energ DENC = -21615.08400384 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.86966732 PAW double counting = 19079.99556852 -18935.64800353 entropy T*S EENTRO = 0.05345052 eigenvalues EBANDS = -2203.67401535 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.09132501 eV energy without entropy = -383.14477553 energy(sigma->0) = -383.10914185 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) : 0.1858961E-01 (-0.2659646E-01) number of electron 184.0000055 magnetization augmentation part 6.1523504 magnetization Broyden mixing: rms(total) = 0.50577E-01 rms(broyden)= 0.50183E-01 rms(prec ) = 0.64596E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1426 2.2812 2.2812 1.0902 1.0902 0.7364 0.7364 0.5807 0.3447 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15329.15430575 -Hartree energ DENC = -21625.53949653 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.04629747 PAW double counting = 19073.03042958 -18928.65905422 entropy T*S EENTRO = 0.05542042 eigenvalues EBANDS = -2193.40234347 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.07273540 eV energy without entropy = -383.12815583 energy(sigma->0) = -383.09120888 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.1267593E-01 (-0.1790750E-02) number of electron 184.0000056 magnetization augmentation part 6.1477238 magnetization Broyden mixing: rms(total) = 0.33359E-01 rms(broyden)= 0.33281E-01 rms(prec ) = 0.43644E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1457 2.5260 2.5260 1.1189 1.1189 0.9384 0.6760 0.6760 0.4070 0.3245 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15329.15430575 -Hartree energ DENC = -21639.87310332 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.28951737 PAW double counting = 19073.64821703 -18929.25081526 entropy T*S EENTRO = 0.04997810 eigenvalues EBANDS = -2179.31986474 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.06005947 eV energy without entropy = -383.11003757 energy(sigma->0) = -383.07671884 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.4870030E-03 (-0.3510112E-02) number of electron 184.0000056 magnetization augmentation part 6.1451342 magnetization Broyden mixing: rms(total) = 0.56585E-01 rms(broyden)= 0.56448E-01 rms(prec ) = 0.65010E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1694 2.9564 2.5739 1.1485 1.1485 1.0457 0.8275 0.8275 0.4072 0.4072 0.3518 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15329.15430575 -Hartree energ DENC = -21650.19614326 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.43377481 PAW double counting = 19063.19101600 -18918.77346423 entropy T*S EENTRO = 0.05205024 eigenvalues EBANDS = -2169.16379137 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.06054647 eV energy without entropy = -383.11259671 energy(sigma->0) = -383.07789655 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) : 0.4718433E-03 (-0.1461974E-02) number of electron 184.0000056 magnetization augmentation part 6.1448853 magnetization Broyden mixing: rms(total) = 0.24101E-01 rms(broyden)= 0.24064E-01 rms(prec ) = 0.29851E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2160 3.3437 2.5260 1.3230 1.3230 0.8753 0.8753 1.0068 0.8616 0.4459 0.4459 0.3489 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15329.15430575 -Hartree energ DENC = -21660.95410293 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.56037037 PAW double counting = 19045.31666779 -18900.88437039 entropy T*S EENTRO = 0.05080533 eigenvalues EBANDS = -2158.54545614 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.06007463 eV energy without entropy = -383.11087996 energy(sigma->0) = -383.07700974 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1189297E-01 (-0.7425656E-03) number of electron 184.0000055 magnetization augmentation part 6.1447964 magnetization Broyden mixing: rms(total) = 0.92521E-02 rms(broyden)= 0.91152E-02 rms(prec ) = 0.13487E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2940 3.9869 2.5498 1.8748 1.3608 1.0496 1.0496 0.8528 0.8528 0.7121 0.4446 0.4446 0.3491 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15329.15430575 -Hartree energ DENC = -21671.31625996 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.64047691 PAW double counting = 19027.94155866 -18883.50374372 entropy T*S EENTRO = 0.05144652 eigenvalues EBANDS = -2148.28145735 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.07196760 eV energy without entropy = -383.12341412 energy(sigma->0) = -383.08911644 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.1101450E-01 (-0.3101551E-03) number of electron 184.0000055 magnetization augmentation part 6.1448852 magnetization Broyden mixing: rms(total) = 0.12299E-01 rms(broyden)= 0.12282E-01 rms(prec ) = 0.14224E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3420 4.6147 2.3490 2.3490 1.2218 1.2218 0.9899 0.9899 0.9694 0.7528 0.7528 0.4429 0.4429 0.3490 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15329.15430575 -Hartree energ DENC = -21678.76243182 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.67960905 PAW double counting = 19014.40288690 -18869.96152334 entropy T*S EENTRO = 0.05160518 eigenvalues EBANDS = -2140.88913942 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.08298210 eV energy without entropy = -383.13458728 energy(sigma->0) = -383.10018383 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.6974620E-02 (-0.9494166E-04) number of electron 184.0000055 magnetization augmentation part 6.1444957 magnetization Broyden mixing: rms(total) = 0.12679E-01 rms(broyden)= 0.12677E-01 rms(prec ) = 0.14103E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4028 5.2583 2.5327 2.5327 1.1716 1.1716 1.1412 1.1261 1.1261 0.8079 0.8079 0.7290 0.4429 0.4429 0.3490 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15329.15430575 -Hartree energ DENC = -21682.28499829 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.70129892 PAW double counting = 19017.08071213 -18872.63897421 entropy T*S EENTRO = 0.05153159 eigenvalues EBANDS = -2137.39553821 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.08995672 eV energy without entropy = -383.14148831 energy(sigma->0) = -383.10713392 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.7267814E-02 (-0.3679529E-04) number of electron 184.0000055 magnetization augmentation part 6.1444561 magnetization Broyden mixing: rms(total) = 0.85277E-02 rms(broyden)= 0.85264E-02 rms(prec ) = 0.95032E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4913 6.1503 2.8135 2.3983 2.0345 1.1919 1.1919 0.9894 0.9894 0.8209 0.8209 0.8670 0.8670 0.4430 0.4430 0.3490 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15329.15430575 -Hartree energ DENC = -21684.46597354 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.69861214 PAW double counting = 19021.79226144 -18877.34966292 entropy T*S EENTRO = 0.05149525 eigenvalues EBANDS = -2135.21996824 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.09722453 eV energy without entropy = -383.14871978 energy(sigma->0) = -383.11438962 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) :-0.6317405E-02 (-0.1001976E-03) number of electron 184.0000055 magnetization augmentation part 6.1442793 magnetization Broyden mixing: rms(total) = 0.56020E-02 rms(broyden)= 0.55530E-02 rms(prec ) = 0.63325E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5048 6.5380 3.0199 2.2784 2.2784 1.2254 1.2254 1.0481 1.0481 0.8377 0.8377 0.8965 0.8043 0.8043 0.4431 0.4431 0.3490 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15329.15430575 -Hartree energ DENC = -21685.81984283 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.69179147 PAW double counting = 19026.19358335 -18881.74938230 entropy T*S EENTRO = 0.05117323 eigenvalues EBANDS = -2133.86687619 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.10354194 eV energy without entropy = -383.15471517 energy(sigma->0) = -383.12059968 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.2795922E-02 (-0.3435394E-04) number of electron 184.0000055 magnetization augmentation part 6.1443616 magnetization Broyden mixing: rms(total) = 0.31297E-02 rms(broyden)= 0.31207E-02 rms(prec ) = 0.34607E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5061 6.9333 3.2366 2.1917 2.1321 1.3077 1.3077 1.1237 1.1237 0.8608 0.8608 0.8578 0.8578 0.7872 0.7872 0.4431 0.4431 0.3490 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15329.15430575 -Hartree energ DENC = -21686.18765128 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.68824103 PAW double counting = 19027.27245656 -18882.82839523 entropy T*S EENTRO = 0.05148312 eigenvalues EBANDS = -2133.49848341 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.10633786 eV energy without entropy = -383.15782098 energy(sigma->0) = -383.12349890 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1304095E-02 (-0.6770505E-05) number of electron 184.0000055 magnetization augmentation part 6.1441811 magnetization Broyden mixing: rms(total) = 0.27900E-02 rms(broyden)= 0.27893E-02 rms(prec ) = 0.30642E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4846 6.9965 3.2623 2.2986 1.7122 1.5971 1.4163 1.1418 1.1418 0.9173 0.9173 0.8046 0.8046 0.9462 0.7654 0.7654 0.4431 0.4431 0.3490 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15329.15430575 -Hartree energ DENC = -21686.43392244 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.68691893 PAW double counting = 19027.37523871 -18882.93158381 entropy T*S EENTRO = 0.05139741 eigenvalues EBANDS = -2133.25170211 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.10764195 eV energy without entropy = -383.15903937 energy(sigma->0) = -383.12477443 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.1109981E-02 (-0.4274030E-05) number of electron 184.0000055 magnetization augmentation part 6.1442034 magnetization Broyden mixing: rms(total) = 0.14043E-02 rms(broyden)= 0.14023E-02 rms(prec ) = 0.16270E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5871 7.6013 3.7771 2.4524 2.4524 2.0941 1.1551 1.1551 1.1917 0.8239 0.8239 0.9593 0.9593 0.9833 0.8338 0.8338 0.8228 0.4431 0.4431 0.3490 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15329.15430575 -Hartree energ DENC = -21686.51627015 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.68545212 PAW double counting = 19027.55110075 -18883.10766637 entropy T*S EENTRO = 0.05140322 eigenvalues EBANDS = -2133.16878286 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.10875194 eV energy without entropy = -383.16015516 energy(sigma->0) = -383.12588634 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.1496924E-02 (-0.7680241E-05) number of electron 184.0000055 magnetization augmentation part 6.1442165 magnetization Broyden mixing: rms(total) = 0.72031E-03 rms(broyden)= 0.71881E-03 rms(prec ) = 0.86562E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5892 7.8425 4.3439 2.4727 2.4727 1.5891 1.3775 1.1604 1.1604 1.1950 0.9369 0.9369 0.8048 0.8048 0.8999 0.8999 0.8258 0.8258 0.4431 0.4431 0.3490 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15329.15430575 -Hartree energ DENC = -21686.68527455 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.68223823 PAW double counting = 19027.73582405 -18883.29253049 entropy T*S EENTRO = 0.05139784 eigenvalues EBANDS = -2132.99791529 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.11024886 eV energy without entropy = -383.16164670 energy(sigma->0) = -383.12738147 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 246 total energy-change (2. order) :-0.3350075E-03 (-0.1047031E-05) number of electron 184.0000055 magnetization augmentation part 6.1441873 magnetization Broyden mixing: rms(total) = 0.89366E-03 rms(broyden)= 0.89205E-03 rms(prec ) = 0.10418E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6487 8.2276 4.6013 2.6114 2.6114 1.8867 1.8867 1.1476 1.1476 1.1898 1.1898 0.3490 0.4431 0.4431 0.8161 0.8161 0.9466 0.9466 0.9593 0.8349 0.8349 0.7335 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15329.15430575 -Hartree energ DENC = -21686.74994932 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.68240629 PAW double counting = 19028.28126393 -18883.83810356 entropy T*S EENTRO = 0.05139025 eigenvalues EBANDS = -2132.93360281 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.11058387 eV energy without entropy = -383.16197411 energy(sigma->0) = -383.12771395 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.3438428E-03 (-0.1643485E-05) number of electron 184.0000055 magnetization augmentation part 6.1441541 magnetization Broyden mixing: rms(total) = 0.44765E-03 rms(broyden)= 0.44314E-03 rms(prec ) = 0.51565E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6659 8.3848 5.1806 2.6180 2.6180 1.9997 1.9997 1.1035 1.1035 1.2293 1.2293 0.3490 0.4431 0.4431 1.0248 1.0248 0.8140 0.8140 1.0258 0.8438 0.8438 0.7783 0.7783 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15329.15430575 -Hartree energ DENC = -21686.77076627 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.68156357 PAW double counting = 19027.79658697 -18883.35323864 entropy T*S EENTRO = 0.05133173 eigenvalues EBANDS = -2132.91241641 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.11092771 eV energy without entropy = -383.16225944 energy(sigma->0) = -383.12803829 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1540655E-03 (-0.5824111E-06) number of electron 184.0000055 magnetization augmentation part 6.1441492 magnetization Broyden mixing: rms(total) = 0.33006E-03 rms(broyden)= 0.32975E-03 rms(prec ) = 0.37407E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6351 8.3975 5.1884 2.6704 2.6704 1.9961 1.9961 1.2265 1.2265 1.1731 1.1731 0.9569 0.9569 0.3490 0.4431 0.4431 1.0021 0.8241 0.8241 0.8607 0.8607 0.8224 0.8224 0.7247 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15329.15430575 -Hartree energ DENC = -21686.78691240 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.68170316 PAW double counting = 19027.82233122 -18883.37903517 entropy T*S EENTRO = 0.05134681 eigenvalues EBANDS = -2132.89652674 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.11108178 eV energy without entropy = -383.16242858 energy(sigma->0) = -383.12819738 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.5214662E-04 (-0.2001766E-06) number of electron 184.0000055 magnetization augmentation part 6.1441532 magnetization Broyden mixing: rms(total) = 0.15084E-03 rms(broyden)= 0.15032E-03 rms(prec ) = 0.18489E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7150 8.5525 5.8649 3.1199 2.4895 2.0753 2.0753 1.7339 1.7339 1.0648 1.0648 0.3490 0.4431 0.4431 0.8191 0.8191 1.0625 1.0625 1.0904 0.9480 0.9480 0.8722 0.8722 0.9118 0.7433 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15329.15430575 -Hartree energ DENC = -21686.79188240 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.68168164 PAW double counting = 19027.63254015 -18883.18922366 entropy T*S EENTRO = 0.05135426 eigenvalues EBANDS = -2132.89161527 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.11113392 eV energy without entropy = -383.16248819 energy(sigma->0) = -383.12825201 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 192 total energy-change (2. order) :-0.7331776E-04 (-0.3603289E-06) number of electron 184.0000055 magnetization augmentation part 6.1441733 magnetization Broyden mixing: rms(total) = 0.20424E-03 rms(broyden)= 0.20403E-03 rms(prec ) = 0.21988E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6812 8.6019 5.9373 3.1982 2.4859 2.4859 1.6567 1.6567 1.7795 1.0269 1.0269 0.3490 0.4431 0.4431 0.8174 0.8174 0.9422 0.9422 1.0806 1.0806 0.9025 0.9025 0.9273 0.9273 0.8244 0.7736 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15329.15430575 -Hartree energ DENC = -21686.80177361 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.68163366 PAW double counting = 19027.58241416 -18883.13909357 entropy T*S EENTRO = 0.05135489 eigenvalues EBANDS = -2132.88175411 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.11120724 eV energy without entropy = -383.16256213 energy(sigma->0) = -383.12832554 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.9378758E-05 (-0.9392469E-07) number of electron 184.0000055 magnetization augmentation part 6.1441733 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15329.15430575 -Hartree energ DENC = -21686.80640903 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.68169053 PAW double counting = 19027.62738915 -18883.18408669 entropy T*S EENTRO = 0.05135329 eigenvalues EBANDS = -2132.87716522 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.11121662 eV energy without entropy = -383.16256991 energy(sigma->0) = -383.12833438 -------------------------------------------------------------------------------------------------------- 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 -57.5458 2 -57.3893 3 -57.9412 4 -57.6418 5 -57.5161 6 -58.0617 7 -93.0170 8 -93.4895 9 -92.9851 10 -92.7301 11 -92.7453 12 -93.1616 13 -93.6060 14 -93.1404 15 -92.8164 16 -92.7651 17 -79.3252 18 -79.6569 19 -80.4028 20 -80.2129 21 -79.6298 22 -79.8345 23 -80.5359 24 -80.3106 25 -71.9414 26 -72.2098 27 -72.1597 28 -71.9344 29 -72.1488 30 -72.3019 31 -41.6682 32 -41.5732 33 -43.3714 34 -41.1854 35 -41.1399 36 -41.2461 37 -41.7384 38 -41.7741 39 -41.7069 40 -44.7221 41 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-.939E-05 -.284E-05 0.309E+02 -.344E+00 -.322E+02 -.332E+02 0.236E+01 0.324E+02 0.232E+01 -.202E+01 -.226E+00 0.696E-04 -.384E-04 0.812E-04 0.159E+02 0.599E+02 -.260E+02 -.170E+02 -.628E+02 0.264E+02 0.111E+01 0.286E+01 -.395E+00 0.595E-04 0.626E-04 0.209E-05 -.306E+02 -.572E+02 -.569E+02 0.319E+02 0.641E+02 0.586E+02 -.127E+01 -.686E+01 -.171E+01 -.720E-04 -.276E-03 -.531E-04 -.778E+02 0.581E+02 -.460E+02 0.835E+02 -.622E+02 0.475E+02 -.565E+01 0.414E+01 -.152E+01 -.239E-03 0.170E-03 -.923E-04 -.718E+02 0.122E+02 0.652E+02 0.770E+02 -.106E+02 -.699E+02 -.516E+01 -.157E+01 0.475E+01 -.234E-04 0.598E-04 0.456E-04 -.365E+02 0.841E+02 -.327E+02 0.385E+02 -.895E+02 0.371E+02 -.196E+01 0.537E+01 -.433E+01 -.255E-04 0.907E-04 0.252E-04 ----------------------------------------------------------------------------------------------- 0.347E+02 -.553E+02 -.325E+02 -.185E-12 0.000E+00 0.462E-12 -.347E+02 0.553E+02 0.325E+02 0.111E-02 -.411E-02 -.614E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.63597 10.51526 5.03883 -0.006067 -0.003511 -0.009489 8.19489 7.91133 4.30669 -0.000058 -0.007435 0.003781 4.28882 9.09082 3.55760 0.005153 0.006714 -0.003279 19.22496 12.82094 7.15136 0.107906 -0.059601 0.009604 16.42194 11.68257 7.30249 -0.163295 0.014592 -0.051310 17.67300 15.54212 7.14853 0.003378 -0.008037 0.002162 8.25376 9.77550 4.41185 -0.044096 -0.014427 -0.023264 5.23661 10.68467 3.82391 -0.013062 0.005449 0.001540 10.99058 10.76305 5.54746 -0.011608 -0.041420 -0.001749 13.61111 9.44886 5.50370 -0.099295 -0.132743 -0.235928 11.41863 8.40782 7.42794 0.002783 0.085848 -0.014749 18.06340 11.54692 6.46701 -0.027816 -0.024065 0.046909 19.10623 14.54185 6.47539 0.066619 0.007157 -0.005526 18.89775 8.46322 6.37739 0.024841 0.083291 0.074275 16.94797 6.44128 5.32198 0.047092 0.004994 0.056482 16.79435 7.35933 8.24866 0.026609 0.029371 0.060841 8.63043 10.43426 2.94317 -0.010818 -0.005047 -0.018334 9.44654 10.18598 5.47631 -0.054779 0.036631 0.033660 5.97083 11.20536 2.41052 -0.010019 0.016110 -0.010902 4.17461 11.90527 4.22909 -0.018427 -0.003297 0.014429 17.89238 11.69793 4.82111 0.005991 0.061771 0.144811 18.59258 10.02560 6.79364 0.145778 -0.010409 -0.000319 18.97385 14.31672 4.82009 0.017641 0.010611 0.010959 20.53074 15.36829 6.71140 0.048720 0.074999 -0.054602 12.00865 9.48682 6.17694 0.029530 -0.039393 -0.104785 10.54992 9.17274 8.70784 0.035743 -0.051429 -0.034221 14.09348 11.10647 5.46695 0.032928 -0.036547 0.024542 17.53447 7.42895 6.65315 -0.020315 -0.051280 -0.085359 17.85646 7.73615 9.54759 0.031052 -0.018356 0.023509 17.99616 5.18578 4.75856 -0.031072 0.041262 0.014282 6.28751 9.94300 5.91573 -0.002138 0.000908 0.002224 6.87203 11.53188 5.40069 0.002650 0.000612 -0.002189 7.86585 10.83956 2.48233 0.006185 -0.005491 0.001291 8.03969 7.45093 5.29400 -0.004108 -0.002165 -0.000529 9.14629 7.52998 3.90522 -0.004693 0.000235 0.001246 7.39144 7.57016 3.63591 0.001152 0.001268 0.001599 3.49325 9.21521 2.80682 0.001373 0.002158 0.000254 3.82239 8.73659 4.49056 -0.000443 0.005384 -0.002011 4.96019 8.29393 3.20360 -0.004410 -0.004182 -0.001210 5.41376 11.66407 1.76140 0.005692 -0.006740 0.013130 3.32268 11.65815 4.61991 0.014252 -0.006416 -0.004585 11.48338 11.15739 4.20199 -0.060992 -0.008865 -0.029727 10.96568 11.93606 6.46930 0.004764 0.004897 0.000023 14.39033 8.46084 6.33036 -0.015737 0.152642 -0.103898 13.72414 9.06461 4.06034 -0.133509 -0.182976 0.064744 10.48185 7.42952 6.81711 -0.070900 -0.089731 0.023197 12.61374 7.73307 8.00589 -0.006287 -0.013420 0.014872 9.60386 9.50392 8.53542 -0.020505 0.019364 0.016725 11.03351 9.78328 9.36262 -0.018221 0.005513 0.001521 14.93375 11.33369 4.93449 -0.036988 0.068305 -0.191665 14.18376 11.53804 6.38356 -0.130484 0.159608 0.011085 19.05028 12.82950 8.24043 0.141943 0.039013 0.012404 20.23922 12.44093 6.96794 0.252436 0.123820 0.068770 18.27379 12.53047 4.46468 -0.074626 -0.049892 0.046061 16.36574 11.49436 8.38311 0.271085 0.177318 0.026623 15.91835 10.83508 6.82910 -0.377566 -0.040360 0.099939 15.89265 12.62104 7.04206 0.100474 -0.269160 0.149762 17.64981 16.55087 6.70783 0.004423 -0.001121 -0.004775 17.73367 15.65407 8.24268 0.008633 -0.002499 -0.005588 16.70972 15.06133 6.92143 0.005054 -0.008847 -0.006887 19.21006 15.06572 4.25091 -0.000829 0.013949 -0.032467 20.53877 16.06517 7.38269 0.016853 0.072271 0.040837 19.24056 8.37165 4.92765 0.008821 -0.029888 -0.042414 20.07288 8.06538 7.20254 0.021408 -0.043475 -0.005056 15.69635 5.80463 5.81697 -0.020999 -0.018623 0.003798 16.70296 7.30105 4.13280 -0.007354 0.019568 -0.031727 15.68480 8.35032 8.35799 0.011581 -0.010570 0.014892 16.27799 5.97210 8.42476 -0.002660 -0.019579 -0.005998 18.04665 8.70828 9.77792 -0.002373 -0.021511 -0.003740 18.66536 7.15406 9.75172 -0.005426 0.017206 0.001290 18.73655 5.41170 4.09842 0.000075 -0.007220 -0.004987 18.28399 4.43257 5.37911 0.001359 -0.013109 -0.004806 ----------------------------------------------------------------------------------- total drift: 0.071413 -0.025663 0.030707 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.1112166193 eV energy without entropy= -383.1625699103 energy(sigma->0) = -383.12833438 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.492 0.013 2.177 2 0.672 1.505 0.017 2.194 3 0.672 1.504 0.017 2.192 4 0.673 1.507 0.013 2.194 5 0.674 1.518 0.017 2.209 6 0.671 1.504 0.017 2.192 7 0.667 0.961 0.335 1.963 8 0.672 0.958 0.318 1.948 9 0.679 0.961 0.267 1.907 10 0.682 0.988 0.238 1.908 11 0.680 0.984 0.236 1.899 12 0.668 0.974 0.345 1.987 13 0.672 0.962 0.320 1.955 14 0.674 0.967 0.275 1.916 15 0.679 0.980 0.235 1.894 16 0.680 0.981 0.237 1.898 17 1.244 2.950 0.010 4.204 18 1.236 2.972 0.005 4.214 19 1.242 2.953 0.010 4.204 20 1.245 2.944 0.010 4.199 21 1.244 2.944 0.010 4.199 22 1.234 2.980 0.004 4.218 23 1.242 2.953 0.010 4.204 24 1.245 2.946 0.011 4.202 25 0.974 2.197 0.006 3.177 26 0.963 2.235 0.014 3.212 27 0.976 2.223 0.015 3.215 28 0.975 2.195 0.006 3.176 29 0.961 2.241 0.014 3.216 30 0.964 2.232 0.014 3.210 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 33 0.148 0.006 0.000 0.154 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 0.161 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 0.154 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 0.152 0.001 0.000 0.153 44 0.150 0.001 0.000 0.151 45 0.151 0.001 0.000 0.152 46 0.153 0.001 0.000 0.153 47 0.152 0.001 0.000 0.152 48 0.161 0.004 0.000 0.165 49 0.161 0.004 0.000 0.165 50 0.160 0.004 0.000 0.164 51 0.162 0.004 0.000 0.167 52 0.159 0.002 0.000 0.162 53 0.159 0.002 0.000 0.162 54 0.148 0.006 0.000 0.154 55 0.161 0.002 0.000 0.164 56 0.163 0.002 0.000 0.166 57 0.161 0.002 0.000 0.163 58 0.161 0.002 0.000 0.163 59 0.161 0.002 0.000 0.163 60 0.161 0.002 0.000 0.163 61 0.154 0.006 0.000 0.160 62 0.155 0.006 0.000 0.162 63 0.152 0.001 0.000 0.153 64 0.153 0.001 0.000 0.153 65 0.152 0.001 0.000 0.152 66 0.152 0.001 0.000 0.152 67 0.152 0.001 0.000 0.153 68 0.152 0.001 0.000 0.153 69 0.161 0.004 0.000 0.165 70 0.161 0.004 0.000 0.165 71 0.161 0.004 0.000 0.165 72 0.161 0.004 0.000 0.165 -------------------------------------------------- tot 33.13 55.82 3.05 92.00 total amount of memory used by VASP MPI-rank0 563032. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 8000. 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): 706.636 User time (sec): 639.435 System time (sec): 67.201 Elapsed time (sec): 709.486 Maximum memory used (kb): 1293108. Average memory used (kb): N/A Minor page faults: 375476 Major page faults: 0 Voluntary context switches: 12454