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 08:11:12 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 0.225 0.525 0.342- 31 1.10 32 1.11 8 1.85 7 1.87 2 0.277 0.394 0.294- 36 1.10 34 1.10 35 1.10 7 1.87 3 0.147 0.454 0.243- 37 1.10 39 1.10 38 1.10 8 1.87 4 0.653 0.645 0.472- 52 1.13 53 1.13 12 1.87 13 1.91 5 0.563 0.582 0.522- 57 1.16 56 1.20 55 1.24 12 1.84 6 0.586 0.777 0.469- 59 1.10 60 1.11 58 1.11 13 1.92 7 0.278 0.488 0.300- 17 1.65 18 1.65 2 1.87 1 1.87 8 0.178 0.534 0.261- 20 1.66 19 1.67 1 1.85 3 1.87 9 0.367 0.536 0.374- 42 1.50 43 1.53 18 1.64 25 1.74 10 0.445 0.465 0.340- 45 1.52 44 1.60 25 1.72 27 2.01 11 0.383 0.418 0.502- 47 1.52 46 1.54 26 1.75 25 1.78 12 0.610 0.582 0.442- 22 1.65 21 1.68 5 1.84 4 1.87 13 0.637 0.730 0.424- 23 1.68 24 1.68 4 1.91 6 1.92 14 0.628 0.423 0.420- 64 1.50 63 1.52 22 1.66 28 1.75 15 0.561 0.322 0.349- 65 1.50 66 1.51 30 1.73 28 1.77 16 0.556 0.368 0.545- 67 1.49 68 1.50 29 1.72 28 1.76 17 0.291 0.519 0.201- 33 0.99 7 1.65 18 0.315 0.512 0.374- 9 1.64 7 1.65 19 0.203 0.561 0.168- 40 0.98 8 1.67 20 0.143 0.594 0.290- 41 0.98 8 1.66 21 0.588 0.590 0.339- 54 1.02 12 1.68 22 0.625 0.503 0.447- 12 1.65 14 1.66 23 0.630 0.717 0.314- 61 0.96 13 1.68 24 0.683 0.778 0.437- 62 0.96 13 1.68 25 0.399 0.467 0.408- 10 1.72 9 1.74 11 1.78 26 0.355 0.457 0.589- 48 1.00 49 1.01 11 1.75 27 0.441 0.563 0.309- 50 1.17 10 2.01 28 0.581 0.372 0.438- 14 1.75 16 1.76 15 1.77 29 0.593 0.387 0.630- 69 1.02 70 1.03 16 1.72 30 0.595 0.260 0.310- 72 1.00 71 1.00 15 1.73 31 0.214 0.497 0.401- 1 1.10 32 0.234 0.576 0.366- 1 1.11 33 0.266 0.541 0.171- 17 0.99 34 0.272 0.371 0.360- 2 1.10 35 0.309 0.375 0.267- 2 1.10 36 0.250 0.378 0.249- 2 1.10 37 0.121 0.460 0.194- 3 1.10 38 0.131 0.437 0.306- 3 1.10 39 0.169 0.414 0.220- 3 1.10 40 0.184 0.583 0.124- 19 0.98 41 0.115 0.581 0.315- 20 0.98 42 0.382 0.556 0.283- 9 1.50 43 0.370 0.596 0.438- 9 1.53 44 0.482 0.442 0.410- 10 1.60 45 0.453 0.422 0.258- 10 1.52 46 0.351 0.365 0.466- 11 1.54 47 0.424 0.386 0.540- 11 1.52 48 0.324 0.475 0.577- 26 1.00 49 0.371 0.489 0.631- 26 1.01 50 0.480 0.562 0.310- 27 1.17 51 0.415 0.592 0.369- 52 0.639 0.644 0.541- 4 1.13 53 0.690 0.636 0.466- 4 1.13 54 0.600 0.624 0.296- 21 1.02 55 0.570 0.600 0.600- 5 1.24 56 0.560 0.523 0.506- 5 1.20 57 0.536 0.615 0.487- 5 1.16 58 0.585 0.827 0.440- 6 1.11 59 0.587 0.783 0.542- 6 1.10 60 0.553 0.753 0.454- 6 1.11 61 0.636 0.754 0.274- 23 0.96 62 0.681 0.808 0.487- 24 0.96 63 0.637 0.418 0.321- 14 1.52 64 0.667 0.401 0.474- 14 1.50 65 0.519 0.290 0.382- 15 1.50 66 0.553 0.366 0.269- 15 1.51 67 0.520 0.418 0.558- 16 1.49 68 0.539 0.298 0.555- 16 1.50 69 0.597 0.436 0.646- 29 1.02 70 0.620 0.358 0.646- 29 1.03 71 0.620 0.271 0.266- 30 1.00 72 0.605 0.222 0.349- 30 1.00 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) 0.224676480 0.525113910 0.341843340 0.277145190 0.394367430 0.294154940 0.147109590 0.453990690 0.243393260 0.653111480 0.645057830 0.471526870 0.563243620 0.582122370 0.522067840 0.585834040 0.776781510 0.469413850 0.277848800 0.487560840 0.299584220 0.178460510 0.533836000 0.261220670 0.367287190 0.535931420 0.374487780 0.444834030 0.464984450 0.340130400 0.382850410 0.418153960 0.501572640 0.609632050 0.581941790 0.441853900 0.636878390 0.730498640 0.423922940 0.627595280 0.422825090 0.419619240 0.561081400 0.322437950 0.349199720 0.556360250 0.367870430 0.544664270 0.291245900 0.518769630 0.201130890 0.314896300 0.512324320 0.374269100 0.203153600 0.560938150 0.168150120 0.143172710 0.593990600 0.289863450 0.587819270 0.589530280 0.339016940 0.625158060 0.502991440 0.446590190 0.630216020 0.717265030 0.314151570 0.682735160 0.778109730 0.437229650 0.398863940 0.467145400 0.408109900 0.354668220 0.457206200 0.589345160 0.441133410 0.562788520 0.308979920 0.580774270 0.372471530 0.437889850 0.592674530 0.386622520 0.629985140 0.595440710 0.259643120 0.310092880 0.213605230 0.496572760 0.400743500 0.233527740 0.575658930 0.365806380 0.266174320 0.541293390 0.171002810 0.271794630 0.371132920 0.359690130 0.308800960 0.375256080 0.267379350 0.250416000 0.377852150 0.249177800 0.120529770 0.460472500 0.193591730 0.131434470 0.436829360 0.305751190 0.169069230 0.413508130 0.220167500 0.183980780 0.582899760 0.123988590 0.114566370 0.580618910 0.315488680 0.382311770 0.556044250 0.282729680 0.370303640 0.595779580 0.438050010 0.482321500 0.442480040 0.409943090 0.452960920 0.422394530 0.257737010 0.350671100 0.364676310 0.465501250 0.424184100 0.385699130 0.540386690 0.324159070 0.474950730 0.577208930 0.370666830 0.488624400 0.631068600 0.480070600 0.562110610 0.310196920 0.415481370 0.592273130 0.369492300 0.638862260 0.644337400 0.540953150 0.690335470 0.636010780 0.465738640 0.600019070 0.624300750 0.295860870 0.569647050 0.600085960 0.600068710 0.560394800 0.523350020 0.506023700 0.536410170 0.614958290 0.487342830 0.584651050 0.827494850 0.440002820 0.587451910 0.783393730 0.542389950 0.553282070 0.753466070 0.454221580 0.635906320 0.753992840 0.274090650 0.681423360 0.808070180 0.486934400 0.637462640 0.417648120 0.320626440 0.666599970 0.400976140 0.474463780 0.518899620 0.290218590 0.381926320 0.552512620 0.366322530 0.268881660 0.520350150 0.417835720 0.558370260 0.538634990 0.298227010 0.555364690 0.597340800 0.435728490 0.646399980 0.620113150 0.357807710 0.645681540 0.619680270 0.270854390 0.266495370 0.604768930 0.221824970 0.349407990 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) 0.22467648 0.52511391 0.34184334 0.27714519 0.39436743 0.29415494 0.14710959 0.45399069 0.24339326 0.65311148 0.64505783 0.47152687 0.56324362 0.58212237 0.52206784 0.58583404 0.77678151 0.46941385 0.27784880 0.48756084 0.29958422 0.17846051 0.53383600 0.26122067 0.36728719 0.53593142 0.37448778 0.44483403 0.46498445 0.34013040 0.38285041 0.41815396 0.50157264 0.60963205 0.58194179 0.44185390 0.63687839 0.73049864 0.42392294 0.62759528 0.42282509 0.41961924 0.56108140 0.32243795 0.34919972 0.55636025 0.36787043 0.54466427 0.29124590 0.51876963 0.20113089 0.31489630 0.51232432 0.37426910 0.20315360 0.56093815 0.16815012 0.14317271 0.59399060 0.28986345 0.58781927 0.58953028 0.33901694 0.62515806 0.50299144 0.44659019 0.63021602 0.71726503 0.31415157 0.68273516 0.77810973 0.43722965 0.39886394 0.46714540 0.40810990 0.35466822 0.45720620 0.58934516 0.44113341 0.56278852 0.30897992 0.58077427 0.37247153 0.43788985 0.59267453 0.38662252 0.62998514 0.59544071 0.25964312 0.31009288 0.21360523 0.49657276 0.40074350 0.23352774 0.57565893 0.36580638 0.26617432 0.54129339 0.17100281 0.27179463 0.37113292 0.35969013 0.30880096 0.37525608 0.26737935 0.25041600 0.37785215 0.24917780 0.12052977 0.46047250 0.19359173 0.13143447 0.43682936 0.30575119 0.16906923 0.41350813 0.22016750 0.18398078 0.58289976 0.12398859 0.11456637 0.58061891 0.31548868 0.38231177 0.55604425 0.28272968 0.37030364 0.59577958 0.43805001 0.48232150 0.44248004 0.40994309 0.45296092 0.42239453 0.25773701 0.35067110 0.36467631 0.46550125 0.42418410 0.38569913 0.54038669 0.32415907 0.47495073 0.57720893 0.37066683 0.48862440 0.63106860 0.48007060 0.56211061 0.31019692 0.41548137 0.59227313 0.36949230 0.63886226 0.64433740 0.54095315 0.69033547 0.63601078 0.46573864 0.60001907 0.62430075 0.29586087 0.56964705 0.60008596 0.60006871 0.56039480 0.52335002 0.50602370 0.53641017 0.61495829 0.48734283 0.58465105 0.82749485 0.44000282 0.58745191 0.78339373 0.54238995 0.55328207 0.75346607 0.45422158 0.63590632 0.75399284 0.27409065 0.68142336 0.80807018 0.48693440 0.63746264 0.41764812 0.32062644 0.66659997 0.40097614 0.47446378 0.51889962 0.29021859 0.38192632 0.55251262 0.36632253 0.26888166 0.52035015 0.41783572 0.55837026 0.53863499 0.29822701 0.55536469 0.59734080 0.43572849 0.64639998 0.62011315 0.35780771 0.64568154 0.61968027 0.27085439 0.26649537 0.60476893 0.22182497 0.34940799 position of ions in cartesian coordinates (Angst): 6.74029440 10.50227820 5.12765010 8.31435570 7.88734860 4.41232410 4.41328770 9.07981380 3.65089890 19.59334440 12.90115660 7.07290305 16.89730860 11.64244740 7.83101760 17.57502120 15.53563020 7.04120775 8.33546400 9.75121680 4.49376330 5.35381530 10.67672000 3.91831005 11.01861570 10.71862840 5.61731670 13.34502090 9.29968900 5.10195600 11.48551230 8.36307920 7.52358960 18.28896150 11.63883580 6.62780850 19.10635170 14.60997280 6.35884410 18.82785840 8.45650180 6.29428860 16.83244200 6.44875900 5.23799580 16.69080750 7.35740860 8.16996405 8.73737700 10.37539260 3.01696335 9.44688900 10.24648640 5.61403650 6.09460800 11.21876300 2.52225180 4.29518130 11.87981200 4.34795175 17.63457810 11.79060560 5.08525410 18.75474180 10.05982880 6.69885285 18.90648060 14.34530060 4.71227355 20.48205480 15.56219460 6.55844475 11.96591820 9.34290800 6.12164850 10.64004660 9.14412400 8.84017740 13.23400230 11.25577040 4.63469880 17.42322810 7.44943060 6.56834775 17.78023590 7.73245040 9.44977710 17.86322130 5.19286240 4.65139320 6.40815690 9.93145520 6.01115250 7.00583220 11.51317860 5.48709570 7.98522960 10.82586780 2.56504215 8.15383890 7.42265840 5.39535195 9.26402880 7.50512160 4.01069025 7.51248000 7.55704300 3.73766700 3.61589310 9.20945000 2.90387595 3.94303410 8.73658720 4.58626785 5.07207690 8.27016260 3.30251250 5.51942340 11.65799520 1.85982885 3.43699110 11.61237820 4.73233020 11.46935310 11.12088500 4.24094520 11.10910920 11.91559160 6.57075015 14.46964500 8.84960080 6.14914635 13.58882760 8.44789060 3.86605515 10.52013300 7.29352620 6.98251875 12.72552300 7.71398260 8.10580035 9.72477210 9.49901460 8.65813395 11.12000490 9.77248800 9.46602900 14.40211800 11.24221220 4.65295380 12.46444110 11.84546260 5.54238450 19.16586780 12.88674800 8.11429725 20.71006410 12.72021560 6.98607960 18.00057210 12.48601500 4.43791305 17.08941150 12.00171920 9.00103065 16.81184400 10.46700040 7.59035550 16.09230510 12.29916580 7.31014245 17.53953150 16.54989700 6.60004230 17.62355730 15.66787460 8.13584925 16.59846210 15.06932140 6.81332370 19.07718960 15.07985680 4.11135975 20.44270080 16.16140360 7.30401600 19.12387920 8.35296240 4.80939660 19.99799910 8.01952280 7.11695670 15.56698860 5.80437180 5.72889480 16.57537860 7.32645060 4.03322490 15.61050450 8.35671440 8.37555390 16.15904970 5.96454020 8.33047035 17.92022400 8.71456980 9.69599970 18.60339450 7.15615420 9.68522310 18.59040810 5.41708780 3.99743055 18.14306790 4.43649940 5.24111985 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 163657 maximum and minimum number of plane-waves per node : 163657 163657 maximum number of plane-waves: 163657 maximum index in each direction: IXMAX= 48 IYMAX= 32 IZMAX= 24 IXMIN= -48 IYMIN= -32 IZMIN= -24 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 196 to avoid them WARNING: aliasing errors must be expected set NGY to 140 to avoid them WARNING: aliasing errors must be expected set NGZ to 98 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 563021. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7989. kBytes fftplans : 111241. kBytes grid : 300664. kBytes one-center: 221. kBytes wavefun : 112906. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 97 NGY = 65 NGZ = 49 (NGX =300 NGY =196 NGZ =160) gives a total of 308945 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 184.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2391 Maximum index for augmentation-charges 1422 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.085 Maximum number of real-space cells 2x 3x 4 Maximum number of reciprocal cells 4x 3x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 330 total energy-change (2. order) : 0.1430648E+04 (-0.4409888E+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 = 15125.73924715 -Hartree energ DENC = -20671.91931456 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 422.93891977 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01049037 eigenvalues EBANDS = -1091.97144884 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1430.64784607 eV energy without entropy = 1430.63735570 energy(sigma->0) = 1430.64434928 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 417 total energy-change (2. order) :-0.1200745E+04 (-0.1127139E+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 = 15125.73924715 -Hartree energ DENC = -20671.91931456 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 422.93891977 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.04855938 eigenvalues EBANDS = -2292.75449933 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 229.90286458 eV energy without entropy = 229.85430521 energy(sigma->0) = 229.88667813 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) :-0.5847937E+03 (-0.5807651E+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 = 15125.73924715 -Hartree energ DENC = -20671.91931456 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 422.93891977 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01160125 eigenvalues EBANDS = -2877.51125540 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -354.89084961 eV energy without entropy = -354.90245086 energy(sigma->0) = -354.89471669 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7004648E+02 (-0.6971415E+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 = 15125.73924715 -Hartree energ DENC = -20671.91931456 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 422.93891977 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2947.55773035 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -424.93733000 eV energy without entropy = -424.94892581 energy(sigma->0) = -424.94119527 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.1651410E+01 (-0.1648301E+01) number of electron 183.9999934 magnetization augmentation part 8.1597947 magnetization Broyden mixing: rms(total) = 0.41625E+01 rms(broyden)= 0.41601E+01 rms(prec ) = 0.43208E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15125.73924715 -Hartree energ DENC = -20671.91931456 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 422.93891977 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2949.20914079 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.58874044 eV energy without entropy = -426.60033625 energy(sigma->0) = -426.59260571 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4378934E+02 (-0.1462961E+02) number of electron 183.9999954 magnetization augmentation part 6.2314526 magnetization Broyden mixing: rms(total) = 0.20323E+01 rms(broyden)= 0.20315E+01 rms(prec ) = 0.20690E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1275 1.1275 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15125.73924715 -Hartree energ DENC = -21091.35049750 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 447.50703331 PAW double counting = 9937.69519700 -9791.98751476 entropy T*S EENTRO = 0.01159867 eigenvalues EBANDS = -2505.65617197 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.79940250 eV energy without entropy = -382.81100117 energy(sigma->0) = -382.80326873 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.3138144E+01 (-0.1155577E+01) number of electron 183.9999956 magnetization augmentation part 5.9836700 magnetization Broyden mixing: rms(total) = 0.10161E+01 rms(broyden)= 0.10159E+01 rms(prec ) = 0.10410E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2787 1.2787 1.2787 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15125.73924715 -Hartree energ DENC = -21221.49504889 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 454.83287561 PAW double counting = 14471.89170007 -14326.73926709 entropy T*S EENTRO = 0.02431106 eigenvalues EBANDS = -2379.15678218 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.66125868 eV energy without entropy = -379.68556973 energy(sigma->0) = -379.66936236 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1399725E+01 (-0.1766714E+00) number of electron 183.9999955 magnetization augmentation part 6.0624368 magnetization Broyden mixing: rms(total) = 0.41365E+00 rms(broyden)= 0.41361E+00 rms(prec ) = 0.43220E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4880 2.3048 1.0796 1.0796 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15125.73924715 -Hartree energ DENC = -21297.16477518 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 458.81574203 PAW double counting = 16628.17451274 -16483.21836287 entropy T*S EENTRO = 0.01616067 eigenvalues EBANDS = -2305.86576344 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.26153331 eV energy without entropy = -378.27769398 energy(sigma->0) = -378.26692020 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5492321E+00 (-0.6018583E-01) number of electron 183.9999955 magnetization augmentation part 6.0288679 magnetization Broyden mixing: rms(total) = 0.89918E-01 rms(broyden)= 0.89859E-01 rms(prec ) = 0.11005E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3875 2.3068 1.0076 1.0076 1.2278 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15125.73924715 -Hartree energ DENC = -21381.20602312 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 462.88462487 PAW double counting = 18222.62673327 -18077.92622070 entropy T*S EENTRO = 0.01160780 eigenvalues EBANDS = -2225.08397609 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.71230123 eV energy without entropy = -377.72390902 energy(sigma->0) = -377.71617049 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.5115713E-01 (-0.8176455E-02) number of electron 183.9999955 magnetization augmentation part 6.0246782 magnetization Broyden mixing: rms(total) = 0.64603E-01 rms(broyden)= 0.64589E-01 rms(prec ) = 0.81979E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3824 2.2139 0.8956 1.1089 1.1089 1.5846 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15125.73924715 -Hartree energ DENC = -21400.87481643 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.31665545 PAW double counting = 18252.95589489 -18108.20143072 entropy T*S EENTRO = 0.01162114 eigenvalues EBANDS = -2205.85002117 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.66114410 eV energy without entropy = -377.67276524 energy(sigma->0) = -377.66501781 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.3354800E-01 (-0.2844744E-02) number of electron 183.9999955 magnetization augmentation part 6.0237439 magnetization Broyden mixing: rms(total) = 0.37201E-01 rms(broyden)= 0.37193E-01 rms(prec ) = 0.53803E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4519 2.3089 2.3089 1.0122 1.0122 1.0345 1.0345 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15125.73924715 -Hartree energ DENC = -21420.99201987 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.64451938 PAW double counting = 18236.24387485 -18091.41940006 entropy T*S EENTRO = 0.01161895 eigenvalues EBANDS = -2186.09714210 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.62759610 eV energy without entropy = -377.63921505 energy(sigma->0) = -377.63146908 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.2019609E-01 (-0.1575644E-02) number of electron 183.9999955 magnetization augmentation part 6.0193513 magnetization Broyden mixing: rms(total) = 0.19850E-01 rms(broyden)= 0.19843E-01 rms(prec ) = 0.33811E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5257 2.9607 2.4978 1.1382 1.1382 0.9772 0.9840 0.9840 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15125.73924715 -Hartree energ DENC = -21442.35441926 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 464.00456357 PAW double counting = 18224.10241706 -18079.23363307 entropy T*S EENTRO = 0.01160130 eigenvalues EBANDS = -2165.11888236 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.60740001 eV energy without entropy = -377.61900131 energy(sigma->0) = -377.61126711 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.2664836E-02 (-0.1421972E-02) number of electron 183.9999955 magnetization augmentation part 6.0187710 magnetization Broyden mixing: rms(total) = 0.14425E-01 rms(broyden)= 0.14420E-01 rms(prec ) = 0.22607E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5403 3.2067 2.5403 1.2107 1.2107 1.1383 0.9630 1.0262 1.0262 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15125.73924715 -Hartree energ DENC = -21461.91012304 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 464.26261681 PAW double counting = 18207.95473554 -18063.04946911 entropy T*S EENTRO = 0.01159997 eigenvalues EBANDS = -2145.85504809 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.60473517 eV energy without entropy = -377.61633515 energy(sigma->0) = -377.60860183 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.1291361E-01 (-0.7901530E-03) number of electron 183.9999955 magnetization augmentation part 6.0169454 magnetization Broyden mixing: rms(total) = 0.92754E-02 rms(broyden)= 0.92696E-02 rms(prec ) = 0.14253E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6883 4.3459 2.5308 2.2031 0.9979 0.9979 1.1376 1.0882 1.0882 0.8050 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15125.73924715 -Hartree energ DENC = -21474.39158161 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 464.35587278 PAW double counting = 18184.79760813 -18039.88735558 entropy T*S EENTRO = 0.01160134 eigenvalues EBANDS = -2133.48474659 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.61764879 eV energy without entropy = -377.62925012 energy(sigma->0) = -377.62151590 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.1027674E-01 (-0.3579660E-03) number of electron 183.9999955 magnetization augmentation part 6.0165600 magnetization Broyden mixing: rms(total) = 0.57630E-02 rms(broyden)= 0.57603E-02 rms(prec ) = 0.81028E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7577 5.3469 2.6717 2.3943 1.0224 1.0224 1.1076 1.1076 0.9366 0.9836 0.9836 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15125.73924715 -Hartree energ DENC = -21484.95067230 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 464.42488778 PAW double counting = 18175.40224299 -18030.48629744 entropy T*S EENTRO = 0.01160025 eigenvalues EBANDS = -2123.01063954 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.62792553 eV energy without entropy = -377.63952577 energy(sigma->0) = -377.63179227 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.7821301E-02 (-0.1349482E-03) number of electron 183.9999955 magnetization augmentation part 6.0169024 magnetization Broyden mixing: rms(total) = 0.51799E-02 rms(broyden)= 0.51778E-02 rms(prec ) = 0.64663E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7155 5.6334 2.7448 2.4267 1.1178 1.1178 1.0314 1.0314 1.0027 1.0566 1.0566 0.6507 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15125.73924715 -Hartree energ DENC = -21488.63495786 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 464.43936918 PAW double counting = 18176.92285069 -18032.00651085 entropy T*S EENTRO = 0.01159985 eigenvalues EBANDS = -2119.34905058 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.63574683 eV energy without entropy = -377.64734668 energy(sigma->0) = -377.63961344 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7617485E-02 (-0.3285577E-04) number of electron 183.9999955 magnetization augmentation part 6.0168711 magnetization Broyden mixing: rms(total) = 0.32928E-02 rms(broyden)= 0.32924E-02 rms(prec ) = 0.43302E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8327 6.2374 2.9485 2.3349 2.3349 1.0109 1.0109 1.1647 1.1647 1.0211 1.0211 0.9433 0.7997 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15125.73924715 -Hartree energ DENC = -21489.89457265 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 464.43364683 PAW double counting = 18185.24197649 -18040.32586805 entropy T*S EENTRO = 0.01159987 eigenvalues EBANDS = -2118.09109954 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.64336431 eV energy without entropy = -377.65496418 energy(sigma->0) = -377.64723093 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.9103884E-02 (-0.6912763E-04) number of electron 183.9999955 magnetization augmentation part 6.0168838 magnetization Broyden mixing: rms(total) = 0.20179E-02 rms(broyden)= 0.20174E-02 rms(prec ) = 0.25412E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8764 6.9947 3.3472 2.4211 2.4211 1.1184 1.1184 0.9920 0.9920 1.1195 1.1195 0.8584 0.9455 0.9455 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15125.73924715 -Hartree energ DENC = -21491.23712824 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 464.42265205 PAW double counting = 18194.32793052 -18049.40989701 entropy T*S EENTRO = 0.01159983 eigenvalues EBANDS = -2116.74857811 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.65246820 eV energy without entropy = -377.66406803 energy(sigma->0) = -377.65633481 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.2977893E-02 (-0.1448246E-04) number of electron 183.9999955 magnetization augmentation part 6.0167303 magnetization Broyden mixing: rms(total) = 0.15570E-02 rms(broyden)= 0.15567E-02 rms(prec ) = 0.18662E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8787 7.1710 3.5676 2.3162 2.3162 1.5956 1.0138 1.0138 1.2950 1.1330 1.1330 0.9821 0.9821 0.9842 0.7978 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15125.73924715 -Hartree energ DENC = -21491.69193007 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 464.41835389 PAW double counting = 18194.75293932 -18049.83467603 entropy T*S EENTRO = 0.01159999 eigenvalues EBANDS = -2116.29268594 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.65544609 eV energy without entropy = -377.66704608 energy(sigma->0) = -377.65931275 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.1760083E-02 (-0.9025769E-05) number of electron 183.9999955 magnetization augmentation part 6.0166989 magnetization Broyden mixing: rms(total) = 0.91875E-03 rms(broyden)= 0.91819E-03 rms(prec ) = 0.11514E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8745 7.4740 3.9602 2.4061 2.4061 1.3929 1.3929 0.9818 0.9818 1.1107 1.1107 1.0176 1.0176 1.1066 0.9628 0.7964 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15125.73924715 -Hartree energ DENC = -21491.83854521 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 464.41430495 PAW double counting = 18192.55367571 -18047.63556461 entropy T*S EENTRO = 0.01160003 eigenvalues EBANDS = -2116.14362979 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.65720617 eV energy without entropy = -377.66880620 energy(sigma->0) = -377.66107285 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.6647502E-03 (-0.1408607E-05) number of electron 183.9999955 magnetization augmentation part 6.0166228 magnetization Broyden mixing: rms(total) = 0.59026E-03 rms(broyden)= 0.59015E-03 rms(prec ) = 0.79076E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9393 8.0017 4.3386 2.5222 2.5222 1.7038 1.7038 1.0083 1.0083 1.0983 1.0983 1.1538 1.1538 0.9776 0.9776 0.9676 0.7934 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15125.73924715 -Hartree energ DENC = -21491.98824144 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 464.41467637 PAW double counting = 18193.10409427 -18048.18626094 entropy T*S EENTRO = 0.01159992 eigenvalues EBANDS = -2115.99469185 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.65787092 eV energy without entropy = -377.66947084 energy(sigma->0) = -377.66173756 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 255 total energy-change (2. order) :-0.8618015E-03 (-0.4479612E-05) number of electron 183.9999955 magnetization augmentation part 6.0166628 magnetization Broyden mixing: rms(total) = 0.48108E-03 rms(broyden)= 0.48079E-03 rms(prec ) = 0.58068E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9429 8.1929 4.9748 2.5552 2.5552 1.8181 1.2615 1.2615 1.0016 1.0016 1.3265 1.0840 1.0840 1.1201 1.0301 1.0301 0.9238 0.8091 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15125.73924715 -Hartree energ DENC = -21492.08519562 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 464.41339368 PAW double counting = 18191.81427504 -18046.89629792 entropy T*S EENTRO = 0.01159987 eigenvalues EBANDS = -2115.89746051 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.65873272 eV energy without entropy = -377.67033259 energy(sigma->0) = -377.66259935 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.2875689E-03 (-0.8050268E-06) number of electron 183.9999955 magnetization augmentation part 6.0166588 magnetization Broyden mixing: rms(total) = 0.22086E-03 rms(broyden)= 0.22076E-03 rms(prec ) = 0.31062E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9613 8.3862 5.2494 2.8766 2.5166 2.0433 1.4533 1.4533 1.0048 1.0048 1.0862 1.0862 1.1535 1.1535 1.1829 0.9441 0.9441 0.9655 0.7985 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15125.73924715 -Hartree energ DENC = -21492.08904189 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 464.41304448 PAW double counting = 18191.86194695 -18046.94408410 entropy T*S EENTRO = 0.01159995 eigenvalues EBANDS = -2115.89343844 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.65902029 eV energy without entropy = -377.67062024 energy(sigma->0) = -377.66288694 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1771542E-03 (-0.9428737E-06) number of electron 183.9999955 magnetization augmentation part 6.0166419 magnetization Broyden mixing: rms(total) = 0.35170E-03 rms(broyden)= 0.35155E-03 rms(prec ) = 0.38984E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9434 8.4715 5.5292 2.9917 2.4725 2.0948 1.5233 1.5233 1.1367 1.1367 1.0127 1.0127 1.0621 1.0621 1.1114 1.1114 0.9570 0.9570 0.9606 0.7980 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15125.73924715 -Hartree energ DENC = -21492.10617003 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 464.41297578 PAW double counting = 18191.60872724 -18046.69080753 entropy T*S EENTRO = 0.01159999 eigenvalues EBANDS = -2115.87647565 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.65919745 eV energy without entropy = -377.67079744 energy(sigma->0) = -377.66306411 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.7400696E-04 (-0.2450263E-06) number of electron 183.9999955 magnetization augmentation part 6.0166325 magnetization Broyden mixing: rms(total) = 0.15269E-03 rms(broyden)= 0.15265E-03 rms(prec ) = 0.18878E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9977 8.6098 5.8795 3.5458 2.5294 2.4246 1.2857 1.2857 1.6737 1.6737 1.0124 1.0124 1.0810 1.0810 1.1874 1.0550 1.0550 0.9236 0.9236 0.9139 0.8010 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15125.73924715 -Hartree energ DENC = -21492.12289234 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 464.41313350 PAW double counting = 18191.62867844 -18046.71081408 entropy T*S EENTRO = 0.01159995 eigenvalues EBANDS = -2115.85992967 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.65927145 eV energy without entropy = -377.67087141 energy(sigma->0) = -377.66313810 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.7634805E-04 (-0.5920979E-06) number of electron 183.9999955 magnetization augmentation part 6.0166556 magnetization Broyden mixing: rms(total) = 0.27284E-03 rms(broyden)= 0.27269E-03 rms(prec ) = 0.28672E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9643 8.6277 6.1527 3.7821 2.6052 2.4187 1.7188 1.1077 1.1077 1.2204 1.2204 1.3256 1.3256 0.9997 0.9997 1.0619 1.0619 0.9878 0.9878 0.8915 0.7989 0.8492 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15125.73924715 -Hartree energ DENC = -21492.14109072 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 464.41323384 PAW double counting = 18191.57848319 -18046.66064057 entropy T*S EENTRO = 0.01159992 eigenvalues EBANDS = -2115.84188621 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.65934780 eV energy without entropy = -377.67094772 energy(sigma->0) = -377.66321444 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1355181E-04 (-0.1412795E-06) number of electron 183.9999955 magnetization augmentation part 6.0166483 magnetization Broyden mixing: rms(total) = 0.16938E-03 rms(broyden)= 0.16936E-03 rms(prec ) = 0.17985E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9619 8.6255 6.3964 3.9572 2.5471 2.5471 1.8183 1.1021 1.1021 1.4418 1.4418 1.0081 1.0081 1.2587 1.2587 1.0697 1.0697 1.0105 1.0105 0.8938 0.8938 0.9033 0.7980 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15125.73924715 -Hartree energ DENC = -21492.14132465 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 464.41322536 PAW double counting = 18191.68296084 -18046.76512478 entropy T*S EENTRO = 0.01159993 eigenvalues EBANDS = -2115.84165080 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.65936135 eV energy without entropy = -377.67096129 energy(sigma->0) = -377.66322800 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.1191445E-04 (-0.1511026E-06) number of electron 183.9999955 magnetization augmentation part 6.0166295 magnetization Broyden mixing: rms(total) = 0.96860E-04 rms(broyden)= 0.96668E-04 rms(prec ) = 0.10495E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9645 8.7406 6.6237 4.3157 2.7501 2.4429 1.7072 1.7072 1.0139 1.0139 1.2118 1.2118 1.4994 1.0056 1.0056 1.0635 1.0635 1.0985 1.0985 1.0125 1.0125 0.8924 0.8924 0.7992 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15125.73924715 -Hartree energ DENC = -21492.14102241 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 464.41318785 PAW double counting = 18191.74783099 -18046.82998413 entropy T*S EENTRO = 0.01159994 eigenvalues EBANDS = -2115.84193826 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.65937327 eV energy without entropy = -377.67097321 energy(sigma->0) = -377.66323992 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.9035788E-05 (-0.3979453E-07) number of electron 183.9999955 magnetization augmentation part 6.0166295 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15125.73924715 -Hartree energ DENC = -21492.14300134 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 464.41309289 PAW double counting = 18191.70082794 -18046.78294993 entropy T*S EENTRO = 0.01159995 eigenvalues EBANDS = -2115.83990456 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.65938230 eV energy without entropy = -377.67098225 energy(sigma->0) = -377.66324895 -------------------------------------------------------------------------------------------------------- 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 -57.4326 2 -57.4097 3 -57.9110 4 -57.8688 5 -57.9076 6 -58.1330 7 -92.9452 8 -93.3870 9 -92.9807 10 -93.4023 11 -93.0177 12 -93.1649 13 -93.7720 14 -93.2258 15 -92.9717 16 -92.9224 17 -79.2993 18 -79.5228 19 -80.4004 20 -80.1833 21 -79.3849 22 -79.6801 23 -80.4172 24 -80.2142 25 -72.0064 26 -72.4075 27 -72.2910 28 -72.1071 29 -72.4029 30 -72.3836 31 -41.6160 32 -41.4965 33 -43.2919 34 -41.2014 35 -41.1817 36 -41.2879 37 -41.7198 38 -41.7542 39 -41.6867 40 -44.5976 41 -44.5373 42 -39.5204 43 -40.2142 44 -39.4197 45 -40.3876 46 -39.5054 47 -39.8454 48 -43.2302 49 -43.1501 50 -41.3943 51 -41.9264 52 -41.8675 53 -41.5839 54 -43.1448 55 -40.9222 56 -41.1237 57 -41.0039 58 -41.8092 59 -41.8069 60 -41.7142 61 -44.8254 62 -44.8128 63 -39.8134 64 -39.7543 65 -39.9243 66 -39.7883 67 -39.8492 68 -39.9243 69 -43.0441 70 -42.9559 71 -43.2374 72 -43.3078 E-fermi : -4.6111 XC(G=0): -1.0307 alpha+bet : -0.5867 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.9788 2.00000 2 -24.9396 2.00000 3 -24.4885 2.00000 4 -24.3708 2.00000 5 -23.9592 2.00000 6 -23.9486 2.00000 7 -23.4334 2.00000 8 -23.3058 2.00000 9 -20.6708 2.00000 10 -20.6118 2.00000 11 -20.4575 2.00000 12 -20.0293 2.00000 13 -19.6320 2.00000 14 -18.4835 2.00000 15 -17.2309 2.00000 16 -17.1722 2.00000 17 -16.7894 2.00000 18 -16.6572 2.00000 19 -16.2459 2.00000 20 -16.0178 2.00000 21 -13.5931 2.00000 22 -13.5620 2.00000 23 -13.3504 2.00000 24 -13.2887 2.00000 25 -12.8574 2.00000 26 -12.7826 2.00000 27 -12.4485 2.00000 28 -12.4039 2.00000 29 -12.2700 2.00000 30 -12.2116 2.00000 31 -11.6852 2.00000 32 -11.5872 2.00000 33 -11.4838 2.00000 34 -11.4644 2.00000 35 -11.3236 2.00000 36 -11.2526 2.00000 37 -10.5368 2.00000 38 -10.4724 2.00000 39 -10.1550 2.00000 40 -10.0923 2.00000 41 -9.9218 2.00000 42 -9.8570 2.00000 43 -9.8094 2.00000 44 -9.7890 2.00000 45 -9.7409 2.00000 46 -9.5747 2.00000 47 -9.5355 2.00000 48 -9.5190 2.00000 49 -9.3720 2.00000 50 -9.2020 2.00000 51 -9.1576 2.00000 52 -9.1311 2.00000 53 -9.0962 2.00000 54 -9.0059 2.00000 55 -8.7947 2.00000 56 -8.7788 2.00000 57 -8.6564 2.00000 58 -8.5922 2.00000 59 -8.5390 2.00000 60 -8.4171 2.00000 61 -8.4058 2.00000 62 -8.1552 2.00000 63 -8.1288 2.00000 64 -8.0821 2.00000 65 -8.0228 2.00000 66 -7.9028 2.00000 67 -7.8560 2.00000 68 -7.7611 2.00000 69 -7.7326 2.00000 70 -7.6192 2.00000 71 -7.4550 2.00000 72 -7.3772 2.00000 73 -7.3024 2.00000 74 -7.2279 2.00000 75 -7.1661 2.00000 76 -7.0711 2.00000 77 -6.9535 2.00000 78 -6.8936 2.00000 79 -6.7829 2.00000 80 -6.6345 2.00000 81 -6.6165 2.00000 82 -6.5607 2.00000 83 -6.3946 2.00000 84 -6.3626 2.00000 85 -6.1576 2.00000 86 -5.8800 2.00000 87 -5.8667 2.00000 88 -5.7129 2.00000 89 -5.5340 2.00000 90 -5.4729 2.00000 91 -5.3164 2.00001 92 -4.7794 1.99999 93 -1.1614 -0.00000 94 -0.8069 -0.00000 95 -0.7320 -0.00000 96 -0.5046 -0.00000 97 -0.3535 -0.00000 98 -0.2130 -0.00000 99 -0.1026 -0.00000 100 -0.0364 -0.00000 101 -0.0225 -0.00000 102 0.1120 -0.00000 103 0.1462 -0.00000 104 0.2292 -0.00000 105 0.2680 -0.00000 106 0.3187 -0.00000 107 0.3872 -0.00000 108 0.4139 -0.00000 109 0.4521 -0.00000 110 0.4576 -0.00000 111 0.5404 -0.00000 112 0.5513 -0.00000 113 0.6744 -0.00000 114 0.6812 -0.00000 115 0.6944 -0.00000 116 0.7356 0.00000 117 0.7651 0.00000 118 0.7887 0.00000 119 0.8067 0.00000 120 0.8363 0.00000 121 0.8479 0.00000 122 0.8861 0.00000 123 0.9083 0.00000 124 0.9280 0.00000 125 0.9697 0.00000 126 1.0047 0.00000 127 1.0267 0.00000 128 1.0663 0.00000 129 1.0836 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 10.171 13.525 0.001 0.003 -0.001 -0.004 -0.010 0.003 13.525 17.984 0.001 0.004 -0.001 -0.005 -0.013 0.004 0.001 0.001 -4.308 0.001 -0.003 8.429 -0.003 0.005 0.003 0.004 0.001 -4.306 0.001 -0.003 8.425 -0.002 -0.001 -0.001 -0.003 0.001 -4.301 0.005 -0.002 8.417 -0.004 -0.005 8.429 -0.003 0.005 -18.628 0.005 -0.010 -0.010 -0.013 -0.003 8.425 -0.002 0.005 -18.620 0.003 0.003 0.004 0.005 -0.002 8.417 -0.010 0.003 -18.604 total augmentation occupancy for first ion, spin component: 1 7.338 -3.123 0.090 0.188 -0.022 0.013 0.029 -0.004 -3.123 1.356 -0.067 -0.150 0.026 -0.007 -0.016 0.002 0.090 -0.067 1.591 -0.003 -0.007 0.138 -0.003 0.006 0.188 -0.150 -0.003 1.592 0.009 -0.003 0.133 -0.001 -0.022 0.026 -0.007 0.009 1.625 0.006 -0.001 0.126 0.013 -0.007 0.138 -0.003 0.006 0.012 -0.001 0.001 0.029 -0.016 -0.003 0.133 -0.001 -0.001 0.011 -0.000 -0.004 0.002 0.006 -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 4457.38701 4619.56771 6048.77221 537.31124 -545.34956 1088.57893 Hartree 6424.41590 6772.13933 8295.59268 518.73186 -476.51308 1086.86272 E(xc) -719.92472 -720.79279 -720.77510 -0.00572 -0.37000 -0.22737 Local -12861.10135-13387.42160-16321.04677 -1061.36287 1000.78636 -2178.66093 n-local -59.29446 -58.71889 -55.67710 -2.46295 2.75228 -2.68648 augment 10.36604 10.47980 9.11838 0.02250 1.24960 -0.01752 Kinetic 2724.77791 2728.14353 2707.84168 14.11828 15.08089 6.50669 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -10.6109225 -23.8401724 -23.4112749 6.3523274 -2.3635241 0.3560446 in kB -1.8889533 -4.2440204 -4.1676682 1.1308394 -0.4207539 0.0633830 external PRESSURE = -3.4335473 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 9000.00 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 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8.15384 7.42266 5.39535 -0.010190 0.013872 0.030509 9.26403 7.50512 4.01069 0.023176 0.012573 -0.017775 7.51248 7.55704 3.73767 -0.041135 -0.082314 -0.050606 3.61589 9.20945 2.90388 -0.022138 -0.027574 -0.031165 3.94303 8.73659 4.58627 0.001007 0.007890 0.004375 5.07208 8.27016 3.30251 0.012644 0.027115 -0.012366 5.51942 11.65800 1.85983 0.314871 -0.216222 0.324137 3.43699 11.61238 4.73233 0.358434 0.129121 -0.166432 11.46935 11.12088 4.24095 -1.423499 -0.157089 0.087347 11.10911 11.91559 6.57075 0.048765 -0.317996 -0.019089 14.46964 8.84960 6.14915 -0.595203 0.466088 -1.159128 13.58883 8.44789 3.86606 -0.456920 0.380157 0.194854 10.52013 7.29353 6.98252 0.406830 0.448980 0.390666 12.72552 7.71398 8.10580 -0.286921 0.250200 -0.216045 9.72477 9.49901 8.65813 -0.922342 0.260542 -0.199130 11.12000 9.77249 9.46603 0.351530 0.211384 0.251624 14.40212 11.24221 4.65295 -2.605098 1.391145 0.758411 12.46444 11.84546 5.54238 3.943165 -1.195012 -2.139430 19.16587 12.88675 8.11430 1.220530 0.399220 -0.044267 20.71006 12.72022 6.98608 -1.235618 0.117260 0.188001 18.00057 12.48602 4.43791 -0.524766 -1.061298 1.459968 17.08941 12.00172 9.00103 -0.587366 -1.288960 -2.985603 16.81184 10.46700 7.59036 -1.024979 2.320257 1.366631 16.09231 12.29917 7.31014 0.704588 -1.275145 1.152031 17.53953 16.54990 6.60004 0.114074 -0.139495 -0.006929 17.62356 15.66787 8.13585 0.037142 -0.044878 -0.051578 16.59846 15.06932 6.81332 0.295922 -0.116567 -0.029237 19.07719 15.07986 4.11136 0.038477 0.278257 -0.167196 20.44270 16.16140 7.30402 0.071739 0.525238 0.495970 19.12388 8.35296 4.80940 -0.062066 -0.065460 0.350666 19.99800 8.01952 7.11696 -0.084169 -0.229075 -0.122136 15.56699 5.80437 5.72889 0.184202 0.101662 -0.011482 16.57538 7.32645 4.03322 0.060993 -0.210320 0.300797 15.61050 8.35671 8.37555 -0.105374 0.042879 -0.155231 16.15905 5.96454 8.33047 0.074602 0.114868 -0.012591 17.92022 8.71457 9.69600 0.029597 -0.255203 0.031970 18.60339 7.15615 9.68522 -0.483328 0.417398 -0.184613 18.59041 5.41709 3.99743 0.437999 0.169206 -0.435360 18.14307 4.43650 5.24112 0.191735 -0.658099 0.507315 ----------------------------------------------------------------------------------- total drift: -0.012353 -0.002072 0.033918 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -377.6593823033 eV energy without entropy= -377.6709822528 energy(sigma->0) = -377.66324895 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.186 2 0.672 1.507 0.017 2.196 3 0.672 1.504 0.017 2.193 4 0.667 1.455 0.013 2.135 5 0.656 1.410 0.013 2.078 6 0.669 1.485 0.017 2.171 7 0.669 0.966 0.335 1.971 8 0.674 0.970 0.326 1.970 9 0.681 0.975 0.288 1.943 10 0.683 0.890 0.182 1.756 11 0.673 0.944 0.215 1.832 12 0.671 0.955 0.337 1.963 13 0.668 0.922 0.294 1.884 14 0.669 0.944 0.265 1.878 15 0.676 0.967 0.230 1.873 16 0.680 0.978 0.235 1.893 17 1.244 2.946 0.010 4.200 18 1.239 2.972 0.006 4.217 19 1.242 2.947 0.010 4.200 20 1.245 2.942 0.010 4.198 21 1.242 2.921 0.009 4.172 22 1.234 2.978 0.004 4.216 23 1.243 2.951 0.010 4.203 24 1.248 2.940 0.011 4.199 25 0.974 2.200 0.007 3.180 26 0.968 2.233 0.015 3.216 27 1.037 1.913 0.010 2.960 28 0.975 2.182 0.006 3.162 29 0.960 2.229 0.013 3.202 30 0.966 2.250 0.015 3.230 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.160 33 0.146 0.006 0.000 0.153 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 0.165 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 0.151 0.005 0.000 0.157 41 0.152 0.006 0.000 0.158 42 0.147 0.001 0.000 0.148 43 0.147 0.001 0.000 0.148 44 0.140 0.000 0.000 0.141 45 0.145 0.001 0.000 0.146 46 0.147 0.001 0.000 0.147 47 0.148 0.001 0.000 0.148 48 0.166 0.004 0.000 0.171 49 0.163 0.004 0.000 0.168 50 0.134 0.002 0.000 0.136 51 0.115 0.002 0.000 0.117 52 0.155 0.002 0.000 0.158 53 0.151 0.002 0.000 0.153 54 0.138 0.005 0.000 0.143 55 0.137 0.001 0.000 0.138 56 0.142 0.002 0.000 0.144 57 0.149 0.002 0.000 0.151 58 0.160 0.002 0.000 0.162 59 0.161 0.002 0.000 0.163 60 0.160 0.002 0.000 0.162 61 0.156 0.006 0.000 0.162 62 0.159 0.006 0.000 0.166 63 0.149 0.001 0.000 0.150 64 0.152 0.001 0.000 0.153 65 0.150 0.001 0.000 0.151 66 0.149 0.001 0.000 0.149 67 0.152 0.001 0.000 0.153 68 0.151 0.001 0.000 0.151 69 0.159 0.004 0.000 0.163 70 0.157 0.004 0.000 0.161 71 0.165 0.004 0.000 0.169 72 0.166 0.004 0.000 0.171 -------------------------------------------------- tot 32.97 55.08 2.94 90.99 total amount of memory used by VASP MPI-rank0 563021. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7989. kBytes fftplans : 111241. kBytes grid : 300664. kBytes one-center: 221. kBytes wavefun : 112906. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 659.778 User time (sec): 589.567 System time (sec): 70.210 Elapsed time (sec): 660.645 Maximum memory used (kb): 1292968. Average memory used (kb): N/A Minor page faults: 365231 Major page faults: 0 Voluntary context switches: 11539