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 2024.09.28 23:42:52 running on 3 total cores distrk: each k-point on 3 cores, 1 groups distr: one band on NCORE= 1 cores, 3 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.77 1.11 0.73 0.75 0.32 NPAR = 3 POTCAR: PAW_PBE C 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE C 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.30 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06 0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06 1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06 1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE C 08Apr2002 : energy of atom 1 EATOM= -147.1560 kinetic energy error for atom= 0.0288 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 5 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.218 0.526 0.331- 31 1.10 32 1.10 8 1.86 7 1.89 2 0.270 0.396 0.282- 34 1.10 36 1.10 35 1.10 7 1.87 3 0.140 0.455 0.232- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.642 0.640 0.481- 53 1.10 52 1.10 13 1.86 12 1.87 5 0.548 0.583 0.486- 55 1.08 56 1.09 57 1.12 12 1.83 6 0.592 0.777 0.482- 58 1.10 60 1.10 59 1.10 13 1.87 7 0.272 0.489 0.289- 17 1.65 18 1.65 2 1.87 1 1.89 8 0.171 0.535 0.250- 20 1.67 19 1.68 1 1.86 3 1.87 9 0.364 0.538 0.365- 42 1.49 43 1.49 18 1.65 25 1.75 10 0.452 0.473 0.365- 45 1.47 44 1.51 27 1.72 25 1.72 11 0.378 0.422 0.490- 47 1.49 46 1.49 26 1.72 25 1.76 12 0.603 0.576 0.435- 22 1.64 21 1.67 5 1.83 4 1.87 13 0.640 0.726 0.437- 24 1.66 23 1.68 4 1.86 6 1.87 14 0.633 0.423 0.430- 64 1.49 63 1.50 22 1.65 28 1.73 15 0.568 0.321 0.360- 65 1.49 66 1.50 30 1.72 28 1.76 16 0.563 0.368 0.554- 67 1.49 68 1.49 29 1.73 28 1.75 17 0.285 0.522 0.191- 33 0.98 7 1.65 18 0.312 0.510 0.360- 9 1.65 7 1.65 19 0.196 0.561 0.156- 40 0.97 8 1.68 20 0.136 0.596 0.277- 41 0.97 8 1.67 21 0.600 0.584 0.324- 54 0.99 12 1.67 22 0.622 0.501 0.458- 12 1.64 14 1.65 23 0.635 0.715 0.326- 61 0.97 13 1.68 24 0.687 0.768 0.452- 62 0.97 13 1.66 25 0.398 0.476 0.407- 10 1.72 9 1.75 11 1.76 26 0.349 0.459 0.575- 48 1.02 49 1.02 11 1.72 27 0.471 0.554 0.368- 51 1.03 50 1.03 10 1.72 28 0.588 0.371 0.449- 14 1.73 16 1.75 15 1.76 29 0.598 0.386 0.642- 69 1.02 70 1.02 16 1.73 30 0.603 0.259 0.322- 72 1.02 71 1.02 15 1.72 31 0.207 0.498 0.389- 1 1.10 32 0.226 0.577 0.355- 1 1.10 33 0.259 0.543 0.161- 17 0.98 34 0.265 0.373 0.348- 2 1.10 35 0.302 0.377 0.255- 2 1.10 36 0.243 0.379 0.238- 2 1.10 37 0.113 0.461 0.182- 3 1.10 38 0.124 0.437 0.294- 3 1.10 39 0.162 0.415 0.209- 3 1.10 40 0.177 0.584 0.113- 19 0.97 41 0.108 0.584 0.303- 20 0.97 42 0.380 0.559 0.275- 9 1.49 43 0.362 0.597 0.426- 9 1.49 44 0.477 0.422 0.418- 10 1.51 45 0.455 0.457 0.269- 10 1.47 46 0.346 0.372 0.449- 11 1.49 47 0.417 0.387 0.529- 11 1.49 48 0.317 0.476 0.564- 26 1.02 49 0.365 0.490 0.619- 26 1.02 50 0.497 0.569 0.326- 27 1.03 51 0.478 0.576 0.428- 27 1.03 52 0.638 0.641 0.555- 4 1.10 53 0.676 0.621 0.469- 4 1.10 54 0.613 0.626 0.302- 21 0.99 55 0.546 0.572 0.557- 5 1.08 56 0.527 0.544 0.455- 5 1.09 57 0.531 0.632 0.472- 5 1.12 58 0.591 0.827 0.452- 6 1.10 59 0.594 0.782 0.554- 6 1.10 60 0.560 0.752 0.466- 6 1.10 61 0.643 0.753 0.288- 23 0.97 62 0.688 0.803 0.497- 24 0.97 63 0.644 0.418 0.333- 14 1.50 64 0.672 0.403 0.485- 14 1.49 65 0.526 0.290 0.393- 15 1.49 66 0.560 0.365 0.280- 15 1.50 67 0.526 0.417 0.561- 16 1.49 68 0.546 0.298 0.567- 16 1.49 69 0.605 0.435 0.657- 29 1.02 70 0.625 0.357 0.655- 29 1.02 71 0.628 0.270 0.278- 30 1.02 72 0.612 0.221 0.364- 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) 0.218138860 0.526328040 0.331045570 0.270145770 0.396173410 0.282170380 0.139945800 0.455095050 0.232308020 0.642155910 0.639514680 0.481497480 0.547833800 0.582518540 0.486357190 0.592091670 0.776627470 0.481526710 0.272115940 0.489361090 0.289294340 0.171480930 0.534834720 0.250026740 0.363599410 0.538440770 0.365244220 0.451557310 0.473232260 0.364622530 0.377795700 0.421574540 0.490088180 0.603019350 0.575874440 0.434590010 0.639705270 0.726145390 0.436863600 0.632736060 0.422899220 0.430103160 0.568167800 0.321196050 0.359679740 0.562568890 0.367542100 0.553877810 0.284699090 0.522406820 0.191422970 0.312116240 0.509698220 0.360141550 0.195984070 0.560701210 0.155779620 0.136143140 0.595861660 0.276991720 0.599908700 0.583960710 0.324153650 0.622222370 0.501066650 0.457991660 0.635308250 0.715352140 0.326264160 0.687223870 0.767532700 0.452454370 0.398311870 0.475582560 0.406943840 0.348800320 0.459174410 0.575109720 0.471359510 0.553812480 0.367618040 0.587574740 0.371024010 0.448671240 0.598127650 0.386311090 0.641548110 0.602930000 0.258914950 0.322320390 0.206577930 0.497696010 0.389499180 0.226029020 0.577130740 0.355203200 0.259182440 0.542530370 0.160665030 0.264997500 0.373164820 0.348007380 0.301869790 0.377104060 0.255440680 0.243378880 0.379038290 0.237513740 0.113429990 0.461277250 0.182241970 0.124407340 0.437335310 0.294494870 0.162359720 0.415281500 0.208682120 0.177483680 0.583730910 0.112546420 0.107757690 0.583567350 0.303046210 0.379947510 0.558510470 0.275452070 0.362453610 0.597329080 0.426280820 0.476818960 0.422093880 0.418480400 0.454937690 0.456526930 0.269132000 0.346477550 0.372261740 0.449404620 0.417421170 0.387163960 0.528901780 0.317234930 0.475686690 0.564154080 0.364778760 0.489564210 0.619015920 0.497152490 0.568644510 0.326484170 0.477534660 0.576356500 0.427768700 0.637872910 0.641027030 0.554625430 0.676146780 0.620794640 0.469183990 0.612550060 0.626347000 0.302265140 0.546096340 0.572159960 0.556706230 0.527491390 0.544137330 0.454619790 0.531448280 0.631538610 0.472381730 0.591318560 0.827035930 0.452109850 0.594129620 0.782137690 0.554471250 0.560000900 0.752477100 0.466317590 0.643379490 0.752788520 0.288354740 0.687625130 0.802560320 0.497050160 0.644384150 0.418039670 0.333372320 0.672036720 0.402746210 0.484956450 0.526203140 0.289715330 0.392622100 0.559774840 0.364559400 0.280204280 0.525719350 0.416943640 0.561333550 0.545644570 0.298095730 0.566593620 0.604632490 0.435025960 0.656774670 0.625195280 0.357112280 0.654947020 0.627547590 0.270035430 0.278244530 0.612480660 0.221273220 0.363551610 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) 0.21813886 0.52632804 0.33104557 0.27014577 0.39617341 0.28217038 0.13994580 0.45509505 0.23230802 0.64215591 0.63951468 0.48149748 0.54783380 0.58251854 0.48635719 0.59209167 0.77662747 0.48152671 0.27211594 0.48936109 0.28929434 0.17148093 0.53483472 0.25002674 0.36359941 0.53844077 0.36524422 0.45155731 0.47323226 0.36462253 0.37779570 0.42157454 0.49008818 0.60301935 0.57587444 0.43459001 0.63970527 0.72614539 0.43686360 0.63273606 0.42289922 0.43010316 0.56816780 0.32119605 0.35967974 0.56256889 0.36754210 0.55387781 0.28469909 0.52240682 0.19142297 0.31211624 0.50969822 0.36014155 0.19598407 0.56070121 0.15577962 0.13614314 0.59586166 0.27699172 0.59990870 0.58396071 0.32415365 0.62222237 0.50106665 0.45799166 0.63530825 0.71535214 0.32626416 0.68722387 0.76753270 0.45245437 0.39831187 0.47558256 0.40694384 0.34880032 0.45917441 0.57510972 0.47135951 0.55381248 0.36761804 0.58757474 0.37102401 0.44867124 0.59812765 0.38631109 0.64154811 0.60293000 0.25891495 0.32232039 0.20657793 0.49769601 0.38949918 0.22602902 0.57713074 0.35520320 0.25918244 0.54253037 0.16066503 0.26499750 0.37316482 0.34800738 0.30186979 0.37710406 0.25544068 0.24337888 0.37903829 0.23751374 0.11342999 0.46127725 0.18224197 0.12440734 0.43733531 0.29449487 0.16235972 0.41528150 0.20868212 0.17748368 0.58373091 0.11254642 0.10775769 0.58356735 0.30304621 0.37994751 0.55851047 0.27545207 0.36245361 0.59732908 0.42628082 0.47681896 0.42209388 0.41848040 0.45493769 0.45652693 0.26913200 0.34647755 0.37226174 0.44940462 0.41742117 0.38716396 0.52890178 0.31723493 0.47568669 0.56415408 0.36477876 0.48956421 0.61901592 0.49715249 0.56864451 0.32648417 0.47753466 0.57635650 0.42776870 0.63787291 0.64102703 0.55462543 0.67614678 0.62079464 0.46918399 0.61255006 0.62634700 0.30226514 0.54609634 0.57215996 0.55670623 0.52749139 0.54413733 0.45461979 0.53144828 0.63153861 0.47238173 0.59131856 0.82703593 0.45210985 0.59412962 0.78213769 0.55447125 0.56000090 0.75247710 0.46631759 0.64337949 0.75278852 0.28835474 0.68762513 0.80256032 0.49705016 0.64438415 0.41803967 0.33337232 0.67203672 0.40274621 0.48495645 0.52620314 0.28971533 0.39262210 0.55977484 0.36455940 0.28020428 0.52571935 0.41694364 0.56133355 0.54564457 0.29809573 0.56659362 0.60463249 0.43502596 0.65677467 0.62519528 0.35711228 0.65494702 0.62754759 0.27003543 0.27824453 0.61248066 0.22127322 0.36355161 position of ions in cartesian coordinates (Angst): 6.54416580 10.52656080 4.96568355 8.10437310 7.92346820 4.23255570 4.19837400 9.10190100 3.48462030 19.26467730 12.79029360 7.22246220 16.43501400 11.65037080 7.29535785 17.76275010 15.53254940 7.22290065 8.16347820 9.78722180 4.33941510 5.14442790 10.69669440 3.75040110 10.90798230 10.76881540 5.47866330 13.54671930 9.46464520 5.46933795 11.33387100 8.43149080 7.35132270 18.09058050 11.51748880 6.51885015 19.19115810 14.52290780 6.55295400 18.98208180 8.45798440 6.45154740 17.04503400 6.42392100 5.39519610 16.87706670 7.35084200 8.30816715 8.54097270 10.44813640 2.87134455 9.36348720 10.19396440 5.40212325 5.87952210 11.21402420 2.33669430 4.08429420 11.91723320 4.15487580 17.99726100 11.67921420 4.86230475 18.66667110 10.02133300 6.86987490 19.05924750 14.30704280 4.89396240 20.61671610 15.35065400 6.78681555 11.94935610 9.51165120 6.10415760 10.46400960 9.18348820 8.62664580 14.14078530 11.07624960 5.51427060 17.62724220 7.42048020 6.73006860 17.94382950 7.72622180 9.62322165 18.08790000 5.17829900 4.83480585 6.19733790 9.95392020 5.84248770 6.78087060 11.54261480 5.32804800 7.77547320 10.85060740 2.40997545 7.94992500 7.46329640 5.22011070 9.05609370 7.54208120 3.83161020 7.30136640 7.58076580 3.56270610 3.40289970 9.22554500 2.73362955 3.73222020 8.74670620 4.41742305 4.87079160 8.30563000 3.13023180 5.32451040 11.67461820 1.68819630 3.23273070 11.67134700 4.54569315 11.39842530 11.17020940 4.13178105 10.87360830 11.94658160 6.39421230 14.30456880 8.44187760 6.27720600 13.64813070 9.13053860 4.03698000 10.39432650 7.44523480 6.74106930 12.52263510 7.74327920 7.93352670 9.51704790 9.51373380 8.46231120 10.94336280 9.79128420 9.28523880 14.91457470 11.37289020 4.89726255 14.32603980 11.52713000 6.41653050 19.13618730 12.82054060 8.31938145 20.28440340 12.41589280 7.03775985 18.37650180 12.52694000 4.53397710 16.38289020 11.44319920 8.35059345 15.82474170 10.88274660 6.81929685 15.94344840 12.63077220 7.08572595 17.73955680 16.54071860 6.78164775 17.82388860 15.64275380 8.31706875 16.80002700 15.04954200 6.99476385 19.30138470 15.05577040 4.32532110 20.62875390 16.05120640 7.45575240 19.33152450 8.36079340 5.00058480 20.16110160 8.05492420 7.27434675 15.78609420 5.79430660 5.88933150 16.79324520 7.29118800 4.20306420 15.77158050 8.33887280 8.42000325 16.36933710 5.96191460 8.49890430 18.13897470 8.70051920 9.85162005 18.75585840 7.14224560 9.82420530 18.82642770 5.40070860 4.17366795 18.37441980 4.42546440 5.45327415 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 163657 maximum and minimum number of plane-waves per node : 163657 163657 maximum number of plane-waves: 163657 maximum index in each direction: IXMAX= 48 IYMAX= 32 IZMAX= 24 IXMIN= -48 IYMIN= -32 IZMIN= -24 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 196 to avoid them WARNING: aliasing errors must be expected set NGY to 140 to avoid them WARNING: aliasing errors must be expected set NGZ to 98 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 563020. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7988. kBytes fftplans : 111241. kBytes grid : 300664. kBytes one-center: 221. kBytes wavefun : 112906. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 97 NGY = 65 NGZ = 49 (NGX =300 NGY =196 NGZ =160) gives a total of 308945 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 184.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2391 Maximum index for augmentation-charges 1423 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.085 Maximum number of real-space cells 2x 3x 4 Maximum number of reciprocal cells 4x 3x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 330 total energy-change (2. order) : 0.1452326E+04 (-0.4424241E+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 = 15102.24951465 -Hartree energ DENC = -20616.45245147 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.50206163 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.03366330 eigenvalues EBANDS = -1103.78954539 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1452.32586831 eV energy without entropy = 1452.35953161 energy(sigma->0) = 1452.33708941 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 426 total energy-change (2. order) :-0.1223185E+04 (-0.1147251E+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 = 15102.24951465 -Hartree energ DENC = -20616.45245147 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.50206163 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.05416173 eigenvalues EBANDS = -2327.06262646 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 229.14061227 eV energy without entropy = 229.08645054 energy(sigma->0) = 229.12255836 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5901551E+03 (-0.5867547E+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 = 15102.24951465 -Hartree energ DENC = -20616.45245147 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.50206163 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03859857 eigenvalues EBANDS = -2917.20214931 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -361.01447375 eV energy without entropy = -361.05307232 energy(sigma->0) = -361.02733994 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.7183150E+02 (-0.7156388E+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 = 15102.24951465 -Hartree energ DENC = -20616.45245147 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.50206163 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.04042482 eigenvalues EBANDS = -2989.03547841 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -432.84597660 eV energy without entropy = -432.88640142 energy(sigma->0) = -432.85945154 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1624398E+01 (-0.1621695E+01) number of electron 183.9999947 magnetization augmentation part 8.2783198 magnetization Broyden mixing: rms(total) = 0.42674E+01 rms(broyden)= 0.42650E+01 rms(prec ) = 0.44268E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15102.24951465 -Hartree energ DENC = -20616.45245147 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.50206163 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.04070599 eigenvalues EBANDS = -2990.66015715 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.47037416 eV energy without entropy = -434.51108015 energy(sigma->0) = -434.48394283 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4581593E+02 (-0.1470895E+02) number of electron 183.9999951 magnetization augmentation part 6.3861407 magnetization Broyden mixing: rms(total) = 0.20821E+01 rms(broyden)= 0.20814E+01 rms(prec ) = 0.21205E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1541 1.1541 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15102.24951465 -Hartree energ DENC = -21044.46897978 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.70820166 PAW double counting = 10149.92447547 -10004.43651930 entropy T*S EENTRO = 0.05251065 eigenvalues EBANDS = -2536.92534926 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.65444030 eV energy without entropy = -388.70695095 energy(sigma->0) = -388.67194385 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3469177E+01 (-0.1319976E+01) number of electron 183.9999952 magnetization augmentation part 6.0996582 magnetization Broyden mixing: rms(total) = 0.10413E+01 rms(broyden)= 0.10410E+01 rms(prec ) = 0.10665E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2897 1.2897 1.2897 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15102.24951465 -Hartree energ DENC = -21188.12656389 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.88294154 PAW double counting = 15085.85960046 -14941.10281225 entropy T*S EENTRO = 0.03921572 eigenvalues EBANDS = -2397.22886519 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.18526335 eV energy without entropy = -385.22447908 energy(sigma->0) = -385.19833526 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1431351E+01 (-0.2573977E+00) number of electron 183.9999951 magnetization augmentation part 6.1936292 magnetization Broyden mixing: rms(total) = 0.43229E+00 rms(broyden)= 0.43223E+00 rms(prec ) = 0.45112E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4669 2.2576 1.0716 1.0716 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15102.24951465 -Hartree energ DENC = -21262.53203054 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.86989010 PAW double counting = 17342.54894471 -17198.01095594 entropy T*S EENTRO = 0.03777621 eigenvalues EBANDS = -2325.15875760 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.75391281 eV energy without entropy = -383.79168902 energy(sigma->0) = -383.76650488 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5491656E+00 (-0.7075903E-01) number of electron 183.9999950 magnetization augmentation part 6.1654064 magnetization Broyden mixing: rms(total) = 0.13537E+00 rms(broyden)= 0.13521E+00 rms(prec ) = 0.15579E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3233 2.2771 1.1325 0.9417 0.9417 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15102.24951465 -Hartree energ DENC = -21344.57874928 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.94470855 PAW double counting = 19021.75469699 -18877.52004666 entropy T*S EENTRO = 0.04037694 eigenvalues EBANDS = -2246.33695396 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.20474716 eV energy without entropy = -383.24512411 energy(sigma->0) = -383.21820614 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.6446365E-01 (-0.5392724E-01) number of electron 183.9999952 magnetization augmentation part 6.1607225 magnetization Broyden mixing: rms(total) = 0.95751E-01 rms(broyden)= 0.95528E-01 rms(prec ) = 0.11253E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2126 2.2799 1.2519 0.9780 0.9780 0.5751 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15102.24951465 -Hartree energ DENC = -21363.02892696 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.41412895 PAW double counting = 19090.36047268 -18946.09621099 entropy T*S EENTRO = 0.05092733 eigenvalues EBANDS = -2228.33189477 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.14028351 eV energy without entropy = -383.19121084 energy(sigma->0) = -383.15725929 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.3386225E-01 (-0.1143593E-01) number of electron 183.9999951 magnetization augmentation part 6.1534853 magnetization Broyden mixing: rms(total) = 0.82331E-01 rms(broyden)= 0.82164E-01 rms(prec ) = 0.97651E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0933 2.2845 1.2770 0.9217 0.9217 0.5776 0.5776 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15102.24951465 -Hartree energ DENC = -21375.06382216 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.68630181 PAW double counting = 19113.94031951 -18969.64629427 entropy T*S EENTRO = 0.05086837 eigenvalues EBANDS = -2216.56501478 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.10642127 eV energy without entropy = -383.15728964 energy(sigma->0) = -383.12337739 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1311172E-01 (-0.1625319E-02) number of electron 183.9999951 magnetization augmentation part 6.1530637 magnetization Broyden mixing: rms(total) = 0.58712E-01 rms(broyden)= 0.58536E-01 rms(prec ) = 0.73834E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2026 2.1694 2.1694 1.1134 1.1134 0.7552 0.7552 0.3423 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15102.24951465 -Hartree energ DENC = -21381.06046894 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.79276602 PAW double counting = 19116.87470029 -18972.56394267 entropy T*S EENTRO = 0.05232436 eigenvalues EBANDS = -2210.67990884 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.09330954 eV energy without entropy = -383.14563390 energy(sigma->0) = -383.11075100 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.2377571E-01 (-0.5131525E-02) number of electron 183.9999951 magnetization augmentation part 6.1518004 magnetization Broyden mixing: rms(total) = 0.53959E-01 rms(broyden)= 0.53845E-01 rms(prec ) = 0.65897E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2471 2.5418 2.5418 1.1018 1.1018 0.8861 0.7376 0.7376 0.3281 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15102.24951465 -Hartree energ DENC = -21405.02459199 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16852448 PAW double counting = 19091.08825993 -18946.70000658 entropy T*S EENTRO = 0.04950777 eigenvalues EBANDS = -2187.14244769 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.06953384 eV energy without entropy = -383.11904161 energy(sigma->0) = -383.08603643 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) : 0.1531666E-02 (-0.9014331E-02) number of electron 183.9999951 magnetization augmentation part 6.1511265 magnetization Broyden mixing: rms(total) = 0.56434E-01 rms(broyden)= 0.56206E-01 rms(prec ) = 0.65698E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1679 2.6085 2.6085 1.1084 1.1084 1.0032 0.6510 0.6510 0.4419 0.3304 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15102.24951465 -Hartree energ DENC = -21420.20681263 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.39664942 PAW double counting = 19075.40449262 -18930.98884870 entropy T*S EENTRO = 0.05255026 eigenvalues EBANDS = -2172.21725338 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.06800217 eV energy without entropy = -383.12055243 energy(sigma->0) = -383.08551892 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4767771E-02 (-0.2278685E-02) number of electron 183.9999951 magnetization augmentation part 6.1501485 magnetization Broyden mixing: rms(total) = 0.32169E-01 rms(broyden)= 0.32062E-01 rms(prec ) = 0.39037E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1364 2.7004 2.7004 1.0428 1.0428 1.0166 1.0166 0.5810 0.5810 0.3412 0.3412 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15102.24951465 -Hartree energ DENC = -21425.24104508 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.47289027 PAW double counting = 19076.76594437 -18932.34594282 entropy T*S EENTRO = 0.05072870 eigenvalues EBANDS = -2167.25703008 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.06323440 eV energy without entropy = -383.11396310 energy(sigma->0) = -383.08014397 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.4098538E-02 (-0.9517727E-03) number of electron 183.9999951 magnetization augmentation part 6.1472327 magnetization Broyden mixing: rms(total) = 0.24224E-01 rms(broyden)= 0.24119E-01 rms(prec ) = 0.30262E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1619 3.3141 2.5111 1.1114 1.1114 0.9833 0.9833 0.9458 0.5986 0.5986 0.3115 0.3115 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15102.24951465 -Hartree energ DENC = -21431.67501097 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.54200585 PAW double counting = 19065.43961833 -18921.01423884 entropy T*S EENTRO = 0.05013862 eigenvalues EBANDS = -2160.90106617 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.06733294 eV energy without entropy = -383.11747156 energy(sigma->0) = -383.08404581 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.6127364E-02 (-0.3531928E-03) number of electron 183.9999951 magnetization augmentation part 6.1465480 magnetization Broyden mixing: rms(total) = 0.12730E-01 rms(broyden)= 0.12709E-01 rms(prec ) = 0.17322E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2662 3.9201 2.4731 2.0448 1.1606 1.0447 1.0447 0.8501 0.8501 0.5883 0.5883 0.3150 0.3150 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15102.24951465 -Hartree energ DENC = -21440.46953123 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.62685451 PAW double counting = 19051.72061218 -18907.28611353 entropy T*S EENTRO = 0.05007888 eigenvalues EBANDS = -2152.20658135 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.07346030 eV energy without entropy = -383.12353918 energy(sigma->0) = -383.09015326 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1331517E-01 (-0.5753609E-03) number of electron 183.9999951 magnetization augmentation part 6.1455005 magnetization Broyden mixing: rms(total) = 0.22792E-01 rms(broyden)= 0.22757E-01 rms(prec ) = 0.25727E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3452 4.9078 2.5479 2.3692 1.1526 0.9206 0.9206 0.9882 0.9882 0.8314 0.6158 0.6158 0.3148 0.3148 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15102.24951465 -Hartree energ DENC = -21450.18592985 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.69024288 PAW double counting = 19040.61864977 -18896.18314510 entropy T*S EENTRO = 0.04987173 eigenvalues EBANDS = -2142.56768516 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.08677547 eV energy without entropy = -383.13664720 energy(sigma->0) = -383.10339938 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.7373377E-02 (-0.7256843E-03) number of electron 183.9999951 magnetization augmentation part 6.1468373 magnetization Broyden mixing: rms(total) = 0.11761E-01 rms(broyden)= 0.11637E-01 rms(prec ) = 0.13336E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3519 5.4767 2.5899 2.3650 1.2821 1.0919 1.0919 0.9471 0.8546 0.8546 0.6112 0.6112 0.5217 0.3146 0.3146 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15102.24951465 -Hartree energ DENC = -21454.71785357 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.70337025 PAW double counting = 19034.40407124 -18889.96629492 entropy T*S EENTRO = 0.05101550 eigenvalues EBANDS = -2138.05967760 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.09414885 eV energy without entropy = -383.14516435 energy(sigma->0) = -383.11115402 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.4961246E-02 (-0.8596247E-04) number of electron 183.9999951 magnetization augmentation part 6.1470224 magnetization Broyden mixing: rms(total) = 0.10455E-01 rms(broyden)= 0.10449E-01 rms(prec ) = 0.11640E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3256 5.5178 2.5198 2.5198 1.2028 1.2028 1.0534 1.0534 0.6359 0.6359 0.7450 0.7450 0.7110 0.7110 0.3148 0.3148 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15102.24951465 -Hartree energ DENC = -21456.09505251 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.70099322 PAW double counting = 19034.50457723 -18890.06548218 entropy T*S EENTRO = 0.05059233 eigenvalues EBANDS = -2136.68595844 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.09911010 eV energy without entropy = -383.14970242 energy(sigma->0) = -383.11597420 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.3975042E-02 (-0.2348146E-04) number of electron 183.9999951 magnetization augmentation part 6.1468304 magnetization Broyden mixing: rms(total) = 0.71789E-02 rms(broyden)= 0.71776E-02 rms(prec ) = 0.81347E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4119 6.2204 2.7694 2.4580 1.5377 1.5377 1.1482 0.9631 0.9631 0.8792 0.8123 0.8123 0.6185 0.6185 0.6227 0.3147 0.3147 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15102.24951465 -Hartree energ DENC = -21456.65036849 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.69941976 PAW double counting = 19040.57804062 -18896.13937481 entropy T*S EENTRO = 0.05040246 eigenvalues EBANDS = -2136.13242492 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.10308514 eV energy without entropy = -383.15348759 energy(sigma->0) = -383.11988596 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.6939926E-02 (-0.6725755E-04) number of electron 183.9999951 magnetization augmentation part 6.1464100 magnetization Broyden mixing: rms(total) = 0.33990E-02 rms(broyden)= 0.33572E-02 rms(prec ) = 0.38489E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4521 6.7860 3.0996 2.2468 2.2468 1.1795 1.1795 1.0431 1.0431 0.8084 0.8084 0.9266 0.8486 0.6194 0.6194 0.6007 0.3147 0.3147 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15102.24951465 -Hartree energ DENC = -21457.72723685 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.68892525 PAW double counting = 19047.29391625 -18902.85429018 entropy T*S EENTRO = 0.05003463 eigenvalues EBANDS = -2135.05259441 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.11002506 eV energy without entropy = -383.16005969 energy(sigma->0) = -383.12670327 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.2428739E-02 (-0.1181881E-04) number of electron 183.9999951 magnetization augmentation part 6.1463207 magnetization Broyden mixing: rms(total) = 0.34238E-02 rms(broyden)= 0.34209E-02 rms(prec ) = 0.38009E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4687 7.1512 3.3509 2.2559 2.2559 1.0981 1.0981 1.1745 1.1745 1.0476 1.0476 0.8169 0.8169 0.6179 0.6179 0.6422 0.6422 0.3147 0.3147 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15102.24951465 -Hartree energ DENC = -21458.11792677 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.68496165 PAW double counting = 19047.91408062 -18903.47422660 entropy T*S EENTRO = 0.05000515 eigenvalues EBANDS = -2134.66056810 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.11245380 eV energy without entropy = -383.16245895 energy(sigma->0) = -383.12912219 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.1625744E-02 (-0.8942742E-05) number of electron 183.9999951 magnetization augmentation part 6.1462026 magnetization Broyden mixing: rms(total) = 0.26971E-02 rms(broyden)= 0.26964E-02 rms(prec ) = 0.30173E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5082 7.3335 3.9472 2.2937 2.2937 1.2114 1.2114 1.2862 1.2289 1.0664 1.0664 0.6189 0.6189 0.8322 0.8322 0.7933 0.7933 0.5989 0.3147 0.3147 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15102.24951465 -Hartree energ DENC = -21458.32727181 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.68272973 PAW double counting = 19047.52144847 -18903.08183891 entropy T*S EENTRO = 0.05009639 eigenvalues EBANDS = -2134.45046366 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.11407955 eV energy without entropy = -383.16417594 energy(sigma->0) = -383.13077834 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1354743E-02 (-0.8180566E-05) number of electron 183.9999951 magnetization augmentation part 6.1462275 magnetization Broyden mixing: rms(total) = 0.78388E-03 rms(broyden)= 0.76609E-03 rms(prec ) = 0.96126E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5362 7.7439 4.1679 2.4255 2.4255 1.4069 1.4069 1.2096 1.2096 0.9816 0.9816 0.9344 0.9344 0.8942 0.6188 0.6188 0.7702 0.7702 0.5938 0.3147 0.3147 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15102.24951465 -Hartree energ DENC = -21458.44272226 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.68003854 PAW double counting = 19047.71328152 -18903.27404455 entropy T*S EENTRO = 0.05018322 eigenvalues EBANDS = -2134.33339102 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.11543429 eV energy without entropy = -383.16561751 energy(sigma->0) = -383.13216203 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 246 total energy-change (2. order) :-0.6609179E-03 (-0.2208852E-05) number of electron 183.9999951 magnetization augmentation part 6.1462701 magnetization Broyden mixing: rms(total) = 0.61723E-03 rms(broyden)= 0.61619E-03 rms(prec ) = 0.74444E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5816 8.0039 4.6874 2.5833 2.5833 1.5352 1.5352 1.2509 1.2509 1.0982 0.6189 0.6189 0.9885 0.9885 0.8679 0.8903 0.8903 0.7998 0.7998 0.5930 0.3147 0.3147 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15102.24951465 -Hartree energ DENC = -21458.51058042 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.67871080 PAW double counting = 19047.28138683 -18902.84183160 entropy T*S EENTRO = 0.05016867 eigenvalues EBANDS = -2134.26516973 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.11609521 eV energy without entropy = -383.16626388 energy(sigma->0) = -383.13281810 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.4703093E-03 (-0.1732968E-05) number of electron 183.9999951 magnetization augmentation part 6.1462884 magnetization Broyden mixing: rms(total) = 0.28881E-03 rms(broyden)= 0.28803E-03 rms(prec ) = 0.37174E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6351 8.3609 5.2667 2.9747 2.4782 2.0059 1.3256 1.3256 1.2537 1.2537 1.0380 1.0380 0.6189 0.6189 0.9308 0.9308 0.8770 0.8770 0.7869 0.7869 0.5940 0.3147 0.3147 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15102.24951465 -Hartree energ DENC = -21458.55016923 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.67830597 PAW double counting = 19046.92136555 -18902.48172007 entropy T*S EENTRO = 0.05014267 eigenvalues EBANDS = -2134.22571066 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.11656552 eV energy without entropy = -383.16670819 energy(sigma->0) = -383.13327974 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.2163710E-03 (-0.6582434E-06) number of electron 183.9999951 magnetization augmentation part 6.1462660 magnetization Broyden mixing: rms(total) = 0.17999E-03 rms(broyden)= 0.17969E-03 rms(prec ) = 0.23333E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6589 8.4768 5.5717 3.0759 2.5137 2.1705 1.3818 1.3818 1.2889 1.2889 1.3840 1.0346 1.0346 0.6189 0.6189 0.8895 0.8895 0.7989 0.7989 0.8567 0.8567 0.5935 0.3147 0.3147 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15102.24951465 -Hartree energ DENC = -21458.58936158 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.67897151 PAW double counting = 19046.75419745 -18902.31465869 entropy T*S EENTRO = 0.05014471 eigenvalues EBANDS = -2134.18729554 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.11678189 eV energy without entropy = -383.16692660 energy(sigma->0) = -383.13349679 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1022684E-03 (-0.3402724E-06) number of electron 183.9999951 magnetization augmentation part 6.1462573 magnetization Broyden mixing: rms(total) = 0.17502E-03 rms(broyden)= 0.17475E-03 rms(prec ) = 0.20983E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7006 8.5897 6.0161 3.4387 2.4570 2.4570 1.9298 1.3339 1.3339 1.1441 1.1441 1.1674 1.1674 0.6189 0.6189 1.0536 0.8883 0.8883 0.7958 0.7958 0.8763 0.8763 0.3147 0.3147 0.5937 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15102.24951465 -Hartree energ DENC = -21458.60088116 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.67884333 PAW double counting = 19046.66243942 -18902.22296047 entropy T*S EENTRO = 0.05014615 eigenvalues EBANDS = -2134.17569167 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.11688416 eV energy without entropy = -383.16703030 energy(sigma->0) = -383.13359954 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.5339981E-04 (-0.2198292E-06) number of electron 183.9999951 magnetization augmentation part 6.1462601 magnetization Broyden mixing: rms(total) = 0.10934E-03 rms(broyden)= 0.10909E-03 rms(prec ) = 0.12434E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7249 8.6343 6.2375 3.7951 2.6348 2.4380 1.5476 1.5476 1.7185 1.2367 1.2367 1.3736 0.6189 0.6189 1.1201 1.0063 1.0063 0.8918 0.8918 0.7944 0.7944 0.8778 0.8778 0.3147 0.3147 0.5938 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15102.24951465 -Hartree energ DENC = -21458.61296830 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.67881253 PAW double counting = 19046.66734694 -18902.22786836 entropy T*S EENTRO = 0.05015137 eigenvalues EBANDS = -2134.16363198 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.11693756 eV energy without entropy = -383.16708892 energy(sigma->0) = -383.13365468 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.2035890E-04 (-0.1091936E-06) number of electron 183.9999951 magnetization augmentation part 6.1462674 magnetization Broyden mixing: rms(total) = 0.14965E-03 rms(broyden)= 0.14921E-03 rms(prec ) = 0.16759E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7460 8.7089 6.5036 4.2159 2.5411 2.5411 1.8095 1.8095 1.3140 1.3140 1.2677 1.2677 1.3707 0.6189 0.6189 1.0232 1.0232 1.0471 0.9159 0.9159 0.7932 0.7932 0.8795 0.8795 0.3147 0.3147 0.5937 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15102.24951465 -Hartree energ DENC = -21458.62144552 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.67880969 PAW double counting = 19046.61766800 -18902.17817398 entropy T*S EENTRO = 0.05015630 eigenvalues EBANDS = -2134.15519265 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.11695792 eV energy without entropy = -383.16711422 energy(sigma->0) = -383.13367668 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.1084802E-04 (-0.6027659E-07) number of electron 183.9999951 magnetization augmentation part 6.1462671 magnetization Broyden mixing: rms(total) = 0.52633E-04 rms(broyden)= 0.52370E-04 rms(prec ) = 0.58645E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7502 8.7831 6.7347 4.4112 2.7918 2.4772 2.0706 1.4995 1.4995 1.2681 1.2681 1.3067 1.3067 0.3147 0.3147 0.6189 0.6189 1.1824 1.0319 1.0319 1.0639 0.8932 0.8932 0.7938 0.7938 0.8464 0.8464 0.5937 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15102.24951465 -Hartree energ DENC = -21458.62472943 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.67881983 PAW double counting = 19046.60809737 -18902.16859179 entropy T*S EENTRO = 0.05015093 eigenvalues EBANDS = -2134.15193594 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.11696876 eV energy without entropy = -383.16711970 energy(sigma->0) = -383.13368574 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.3867593E-05 (-0.2174288E-07) number of electron 183.9999951 magnetization augmentation part 6.1462671 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15102.24951465 -Hartree energ DENC = -21458.62560067 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.67881750 PAW double counting = 19046.65872486 -18902.21922081 entropy T*S EENTRO = 0.05015081 eigenvalues EBANDS = -2134.15106457 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.11697263 eV energy without entropy = -383.16712344 energy(sigma->0) = -383.13368957 -------------------------------------------------------------------------------------------------------- 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 -57.5700 2 -57.4074 3 -57.9542 4 -57.6300 5 -57.5513 6 -58.0301 7 -93.0529 8 -93.5079 9 -93.0268 10 -92.7188 11 -92.7449 12 -93.1716 13 -93.5864 14 -93.1389 15 -92.8150 16 -92.7829 17 -79.3479 18 -79.6958 19 -80.4204 20 -80.2389 21 -79.5562 22 -79.8263 23 -80.5037 24 -80.3120 25 -71.9652 26 -72.1782 27 -72.2558 28 -71.9318 29 -72.1625 30 -72.2903 31 -41.6912 32 -41.5959 33 -43.3947 34 -41.2012 35 -41.1569 36 -41.2667 37 -41.7506 38 -41.7854 39 -41.7181 40 -44.7470 41 -44.6872 42 -39.7139 43 -39.7069 44 -39.6992 45 -39.7873 46 -39.6814 47 -39.7559 48 -42.9018 49 -42.9208 50 -42.7771 51 -42.9472 52 -41.7710 53 -41.7000 54 -43.5244 55 -41.6752 56 -41.5979 57 -41.5301 58 -41.8240 59 -41.8521 60 -41.7982 61 -44.8171 62 -44.7575 63 -39.9244 64 -39.8168 65 -39.8272 66 -39.7834 67 -39.7553 68 -39.8001 69 -42.8730 70 -42.8709 71 -43.0319 72 -43.0533 E-fermi : -5.1743 XC(G=0): -1.0216 alpha+bet : -0.5867 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.0673 2.00000 2 -25.0005 2.00000 3 -24.5285 2.00000 4 -24.4456 2.00000 5 -24.1685 2.00000 6 -24.0469 2.00000 7 -23.6551 2.00000 8 -23.5141 2.00000 9 -20.6051 2.00000 10 -20.5180 2.00000 11 -20.3456 2.00000 12 -20.2941 2.00000 13 -19.5777 2.00000 14 -19.5599 2.00000 15 -17.3418 2.00000 16 -17.2140 2.00000 17 -16.9360 2.00000 18 -16.6850 2.00000 19 -16.5039 2.00000 20 -16.2608 2.00000 21 -13.7323 2.00000 22 -13.5879 2.00000 23 -13.3873 2.00000 24 -13.2247 2.00000 25 -12.8438 2.00000 26 -12.7562 2.00000 27 -12.5748 2.00000 28 -12.5071 2.00000 29 -12.2749 2.00000 30 -12.1337 2.00000 31 -11.7035 2.00000 32 -11.6190 2.00000 33 -11.4437 2.00000 34 -11.3189 2.00000 35 -11.2720 2.00000 36 -11.1451 2.00000 37 -10.5834 2.00000 38 -10.5332 2.00000 39 -10.2623 2.00000 40 -10.1713 2.00000 41 -10.0710 2.00000 42 -9.9110 2.00000 43 -9.8731 2.00000 44 -9.7713 2.00000 45 -9.6945 2.00000 46 -9.6765 2.00000 47 -9.6468 2.00000 48 -9.5401 2.00000 49 -9.4388 2.00000 50 -9.4263 2.00000 51 -9.3489 2.00000 52 -9.2484 2.00000 53 -9.1631 2.00000 54 -9.0876 2.00000 55 -9.0685 2.00000 56 -8.9222 2.00000 57 -8.8338 2.00000 58 -8.7019 2.00000 59 -8.6409 2.00000 60 -8.6299 2.00000 61 -8.4975 2.00000 62 -8.4543 2.00000 63 -8.2080 2.00000 64 -8.1657 2.00000 65 -8.1247 2.00000 66 -8.0531 2.00000 67 -7.9147 2.00000 68 -7.9085 2.00000 69 -7.8528 2.00000 70 -7.7777 2.00000 71 -7.5585 2.00000 72 -7.4552 2.00000 73 -7.4399 2.00000 74 -7.3392 2.00000 75 -7.2064 2.00000 76 -7.1196 2.00000 77 -7.0339 2.00000 78 -7.0110 2.00000 79 -6.8847 2.00000 80 -6.8353 2.00000 81 -6.8112 2.00000 82 -6.7178 2.00000 83 -6.7076 2.00000 84 -6.5425 2.00000 85 -6.1446 2.00000 86 -6.0605 2.00000 87 -5.9289 2.00000 88 -5.8750 2.00001 89 -5.3858 2.06020 90 -5.3643 2.03823 91 -5.3494 2.01372 92 -5.3057 1.88784 93 -0.8340 -0.00000 94 -0.7532 -0.00000 95 -0.3916 -0.00000 96 -0.2822 -0.00000 97 -0.1850 -0.00000 98 -0.1047 -0.00000 99 -0.0356 -0.00000 100 0.0145 -0.00000 101 0.1614 0.00000 102 0.2616 0.00000 103 0.2825 0.00000 104 0.3507 0.00000 105 0.3905 0.00000 106 0.4170 0.00000 107 0.5261 0.00000 108 0.5594 0.00000 109 0.5857 0.00000 110 0.6272 0.00000 111 0.6742 0.00000 112 0.6804 0.00000 113 0.6976 0.00000 114 0.7160 0.00000 115 0.7560 0.00000 116 0.8002 0.00000 117 0.8139 0.00000 118 0.8316 0.00000 119 0.8562 0.00000 120 0.8723 0.00000 121 0.9144 0.00000 122 0.9279 0.00000 123 0.9614 0.00000 124 1.0654 0.00000 125 1.0832 0.00000 126 1.0876 0.00000 127 1.1058 0.00000 128 1.1443 0.00000 129 1.1527 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 10.179 13.535 0.001 0.003 -0.001 -0.004 -0.010 0.003 13.535 17.998 0.002 0.004 -0.001 -0.006 -0.014 0.005 0.001 0.002 -4.316 0.001 -0.003 8.445 -0.003 0.005 0.003 0.004 0.001 -4.313 0.001 -0.003 8.440 -0.002 -0.001 -0.001 -0.003 0.001 -4.309 0.005 -0.002 8.433 -0.004 -0.006 8.445 -0.003 0.005 -18.660 0.005 -0.009 -0.010 -0.014 -0.003 8.440 -0.002 0.005 -18.651 0.003 0.003 0.005 0.005 -0.002 8.433 -0.009 0.003 -18.638 total augmentation occupancy for first ion, spin component: 1 7.249 -3.071 0.101 0.204 -0.036 0.015 0.032 -0.006 -3.071 1.329 -0.076 -0.160 0.034 -0.008 -0.018 0.004 0.101 -0.076 1.591 -0.001 -0.004 0.137 -0.003 0.006 0.204 -0.160 -0.001 1.587 0.001 -0.003 0.131 -0.002 -0.036 0.034 -0.004 0.001 1.599 0.006 -0.002 0.124 0.015 -0.008 0.137 -0.003 0.006 0.012 -0.000 0.001 0.032 -0.018 -0.003 0.131 -0.002 -0.000 0.011 -0.000 -0.006 0.004 0.006 -0.002 0.124 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 4902.18715 4468.13210 5731.91760 705.71033 -465.74047 1263.39834 Hartree 6848.16690 6606.60931 8003.84962 607.05089 -395.47355 1218.67627 E(xc) -724.15175 -724.58262 -724.36555 0.28486 -0.30551 0.07350 Local -13739.48658-13064.71690-15705.73483 -1305.59238 839.61589 -2484.57306 n-local -64.47912 -62.47579 -64.41318 -0.76912 -0.11136 -2.92326 augment 10.81819 10.17185 10.06748 -0.31546 1.42794 0.04603 Kinetic 2747.39512 2743.71926 2726.17946 -5.52995 21.25528 5.95362 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -6.7873473 -10.3800467 -9.7366499 0.8391651 0.6682190 0.6514563 in kB -1.2082815 -1.8478528 -1.7333155 0.1493879 0.1189562 0.1159721 external PRESSURE = -1.5964833 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 9000.00 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.102E+03 -.309E+02 -.107E+03 -.101E+03 0.295E+02 0.103E+03 -.112E+01 0.136E+01 0.329E+01 0.355E-05 -.349E-04 -.604E-06 0.617E+02 0.183E+03 0.283E+02 -.614E+02 -.180E+03 -.280E+02 -.302E+00 -.304E+01 -.248E+00 0.406E-04 0.290E-04 0.281E-04 0.157E+03 0.112E+03 0.249E+02 -.156E+03 -.109E+03 -.246E+02 -.166E+01 -.260E+01 -.254E+00 0.229E-04 0.542E-04 0.227E-04 -.138E+03 -.341E+02 -.105E+03 0.135E+03 0.343E+02 0.102E+03 0.285E+01 -.757E-01 0.262E+01 -.363E-04 0.106E-04 -.413E-04 0.517E+02 -.759E+02 -.109E+03 -.488E+02 0.758E+02 0.108E+03 -.346E+01 0.675E+00 0.773E+00 0.228E-04 0.339E-04 -.238E-04 0.502E+02 -.154E+03 -.631E+02 -.480E+02 0.152E+03 0.618E+02 -.222E+01 0.164E+01 0.125E+01 0.188E-04 -.120E-03 0.372E-04 0.889E+02 0.549E+02 -.990E+00 -.910E+02 -.568E+02 -.635E+00 0.216E+01 0.183E+01 0.160E+01 0.437E-04 -.141E-04 0.766E-05 0.120E+03 0.232E+02 -.214E+02 -.120E+03 -.260E+02 0.231E+02 0.164E+00 0.283E+01 -.166E+01 0.502E-04 -.525E-04 0.520E-04 -.133E+02 -.159E+03 0.262E+02 0.149E+02 0.162E+03 -.276E+02 -.158E+01 -.244E+01 0.131E+01 0.103E-03 -.847E-04 0.618E-04 -.358E+02 0.104E+03 0.787E+02 0.370E+02 -.104E+03 -.799E+02 -.892E+00 0.335E-01 0.119E+01 -.147E-03 0.344E-04 0.357E-04 0.246E+02 0.164E+03 -.791E+02 -.249E+02 -.166E+03 0.807E+02 0.413E+00 0.208E+01 -.165E+01 0.524E-04 0.690E-04 -.163E-03 -.510E+02 -.547E+02 -.418E+02 0.493E+02 0.576E+02 0.434E+02 0.213E+01 -.280E+01 -.188E+01 -.182E-05 0.103E-04 -.458E-04 -.459E+02 -.920E+02 -.554E+02 0.439E+02 0.916E+02 0.580E+02 0.197E+01 0.370E+00 -.270E+01 -.516E-04 -.131E-03 0.261E-05 -.218E+03 0.103E+03 0.515E+02 0.220E+03 -.105E+03 -.530E+02 -.182E+01 0.259E+01 0.148E+01 0.499E-04 0.452E-04 -.178E-04 0.462E+02 0.106E+03 0.904E+02 -.480E+02 -.107E+03 -.923E+02 0.167E+01 0.941E+00 0.194E+01 -.593E-04 0.715E-04 0.434E-04 0.651E+02 0.117E+03 -.107E+03 -.665E+02 -.118E+03 0.109E+03 0.165E+01 0.153E+00 -.125E+01 -.131E-04 0.357E-05 -.664E-04 -.788E+02 -.650E+02 0.263E+03 0.115E+03 0.623E+02 -.273E+03 -.360E+02 0.269E+01 0.104E+02 0.700E-04 -.575E-04 0.478E-04 0.856E+02 -.559E+02 -.103E+03 -.926E+02 0.531E+02 0.121E+03 0.690E+01 0.276E+01 -.176E+02 0.151E-03 -.648E-04 0.334E-04 0.698E+02 -.111E+03 0.243E+03 -.360E+02 0.103E+03 -.242E+03 -.338E+02 0.868E+01 -.172E+01 -.696E-05 -.115E-03 0.423E-04 0.239E+03 -.228E+03 -.519E+02 -.223E+03 0.261E+03 0.433E+02 -.158E+02 -.332E+02 0.857E+01 0.162E-04 -.175E-03 0.114E-03 -.463E+02 0.154E+02 0.300E+03 0.311E+02 -.439E+02 -.319E+03 0.152E+02 0.287E+02 0.185E+02 0.830E-05 -.121E-04 -.591E-04 -.224E+03 0.486E+02 -.825E+02 0.229E+03 -.476E+02 0.971E+02 -.525E+01 -.122E+01 -.146E+02 0.114E-04 0.402E-04 -.534E-04 -.910E+02 -.123E+03 0.253E+03 0.802E+02 0.906E+02 -.258E+03 0.108E+02 0.327E+02 0.555E+01 0.428E-05 -.117E-03 -.247E-04 -.314E+03 -.174E+03 -.275E+02 0.341E+03 0.160E+03 0.410E+01 -.264E+02 0.139E+02 0.233E+02 -.161E-03 -.164E-03 0.408E-04 0.110E+02 0.527E+02 -.110E+02 -.116E+02 -.541E+02 0.121E+02 0.109E+00 0.130E+01 -.975E+00 -.312E-04 0.311E-04 0.108E-04 0.104E+03 0.418E+02 -.207E+03 -.103E+03 -.571E+02 0.210E+03 -.103E+01 0.153E+02 -.328E+01 0.182E-04 0.867E-04 -.115E-03 0.427E+02 -.124E+03 0.858E+02 -.575E+02 0.125E+03 -.920E+02 0.153E+02 -.600E+00 0.615E+01 -.131E-03 -.399E-04 -.627E-05 -.525E+02 0.137E+03 0.146E+01 0.514E+02 -.138E+03 -.142E+01 0.996E+00 0.721E+00 -.344E+00 0.534E-05 0.406E-04 -.347E-04 -.762E+02 0.825E+02 -.215E+03 0.629E+02 -.878E+02 0.220E+03 0.133E+02 0.533E+01 -.556E+01 0.684E-04 0.195E-04 -.102E-03 -.778E+02 0.187E+03 0.103E+03 0.640E+02 -.189E+03 -.109E+03 0.139E+02 0.141E+01 0.616E+01 0.205E-04 0.865E-04 0.705E-04 0.449E+02 0.278E+02 -.719E+02 -.465E+02 -.305E+02 0.761E+02 0.162E+01 0.270E+01 -.422E+01 0.587E-06 0.706E-05 -.135E-05 0.101E+02 -.738E+02 -.428E+02 -.900E+01 0.787E+02 0.446E+02 -.114E+01 -.485E+01 -.178E+01 -.246E-05 -.228E-04 0.495E-05 0.464E+02 -.463E+02 0.777E+02 -.526E+02 0.497E+02 -.816E+02 0.614E+01 -.335E+01 0.395E+01 0.358E-04 -.243E-04 0.190E-04 0.276E+02 0.634E+02 -.495E+02 -.283E+02 -.657E+02 0.543E+02 0.714E+00 0.229E+01 -.482E+01 0.170E-04 0.544E-05 -.521E-05 -.350E+02 0.602E+02 0.341E+02 0.396E+02 -.621E+02 -.360E+02 -.465E+01 0.190E+01 0.196E+01 0.375E-05 0.152E-05 0.153E-04 0.504E+02 0.584E+02 0.413E+02 -.542E+02 -.601E+02 -.445E+02 0.386E+01 0.172E+01 0.327E+01 0.176E-04 0.338E-05 0.937E-05 0.726E+02 0.144E+02 0.469E+02 -.765E+02 -.138E+02 -.505E+02 0.388E+01 -.550E+00 0.367E+01 -.141E-04 0.922E-05 -.168E-04 0.574E+02 0.406E+02 -.475E+02 -.597E+02 -.424E+02 0.520E+02 0.227E+01 0.179E+01 -.450E+01 -.872E-05 0.424E-05 0.347E-04 0.379E+01 0.677E+02 0.277E+02 -.543E+00 -.716E+02 -.295E+02 -.325E+01 0.393E+01 0.175E+01 0.221E-04 -.993E-05 -.755E-05 0.651E+02 -.601E+02 0.934E+02 -.697E+02 0.641E+02 -.991E+02 0.458E+01 -.400E+01 0.567E+01 -.600E-05 -.840E-05 -.138E-04 0.114E+03 0.193E+00 -.450E+02 -.121E+03 -.206E+01 0.484E+02 0.737E+01 0.186E+01 -.337E+01 -.348E-04 -.265E-04 0.388E-04 -.948E+01 -.347E+02 0.496E+02 0.105E+02 0.355E+02 -.525E+02 -.103E+01 -.879E+00 0.287E+01 0.118E-04 -.109E-04 0.248E-04 0.106E+02 -.632E+02 -.276E+02 -.106E+02 0.656E+02 0.295E+02 0.649E-01 -.245E+01 -.189E+01 0.143E-04 -.237E-04 -.802E-07 -.770E+01 0.406E+02 -.919E+01 0.914E+01 -.425E+02 0.107E+02 -.150E+01 0.203E+01 -.160E+01 -.308E-04 0.491E-05 -.509E-05 -.389E+01 0.235E+02 0.592E+02 0.406E+01 -.245E+02 -.626E+02 -.230E+00 0.696E+00 0.310E+01 -.170E-04 0.720E-05 0.130E-04 0.278E+02 0.604E+02 -.194E+01 -.297E+02 -.625E+02 0.701E+00 0.192E+01 0.205E+01 0.125E+01 0.152E-04 0.709E-05 -.165E-04 -.140E+02 0.447E+02 -.332E+02 0.164E+02 -.461E+02 0.344E+02 -.246E+01 0.146E+01 -.122E+01 -.993E-05 0.143E-04 -.367E-04 0.876E+02 -.192E+02 -.267E+02 -.944E+02 0.215E+02 0.256E+02 0.676E+01 -.226E+01 0.113E+01 -.184E-04 0.182E-04 -.129E-04 -.173E+02 -.433E+02 -.798E+02 0.207E+02 0.476E+02 0.846E+02 -.339E+01 -.423E+01 -.475E+01 0.109E-04 0.308E-04 0.122E-05 -.371E+02 -.374E+02 0.682E+02 0.418E+02 0.392E+02 -.723E+02 -.509E+01 -.206E+01 0.414E+01 -.199E-04 -.223E-06 -.302E-05 0.946E+01 -.554E+02 -.585E+02 -.876E+01 0.584E+02 0.644E+02 -.124E+01 -.319E+01 -.616E+01 -.225E-04 -.834E-05 -.126E-04 -.225E+02 -.114E+02 -.863E+02 0.219E+02 0.115E+02 0.915E+02 0.569E+00 -.102E+00 -.521E+01 -.948E-05 0.644E-05 -.121E-04 -.958E+02 0.157E+02 -.776E+01 0.101E+03 -.175E+02 0.691E+01 -.492E+01 0.184E+01 0.845E+00 -.260E-04 0.337E-05 -.909E-05 -.386E+02 -.630E+02 0.755E+02 0.415E+02 0.696E+02 -.782E+02 -.300E+01 -.674E+01 0.284E+01 -.140E-04 -.382E-04 0.144E-05 0.126E+02 -.561E+01 -.858E+02 -.127E+02 0.447E+01 0.922E+02 0.364E+00 0.116E+01 -.559E+01 -.139E-05 0.160E-04 -.117E-04 0.296E+02 0.255E+02 -.492E+00 -.326E+02 -.297E+02 -.192E+01 0.310E+01 0.398E+01 0.242E+01 0.131E-05 0.160E-04 -.245E-05 0.377E+02 -.695E+02 -.109E+02 -.397E+02 0.736E+02 0.101E+02 0.224E+01 -.448E+01 0.938E+00 0.571E-05 -.143E-04 0.343E-05 0.104E+02 -.827E+02 0.141E+02 -.106E+02 0.877E+02 -.162E+02 0.172E+00 -.493E+01 0.214E+01 -.208E-06 -.201E-04 0.517E-05 0.333E+01 -.364E+02 -.737E+02 -.311E+01 0.370E+02 0.790E+02 -.228E+00 -.556E+00 -.532E+01 0.818E-06 -.203E-04 0.417E-04 0.612E+02 -.166E+02 -.273E+00 -.659E+02 0.143E+02 -.827E+00 0.473E+01 0.231E+01 0.110E+01 -.128E-04 -.331E-04 0.383E-05 -.366E+02 -.895E+02 0.870E+02 0.387E+02 0.957E+02 -.920E+02 -.206E+01 -.626E+01 0.502E+01 -.868E-06 -.222E-04 -.214E-04 -.384E+02 -.907E+02 -.711E+02 0.387E+02 0.968E+02 0.768E+02 -.353E+00 -.606E+01 -.569E+01 -.147E-04 0.601E-05 0.483E-04 -.487E+02 0.154E+02 0.519E+02 0.494E+02 -.156E+02 -.548E+02 -.736E+00 0.149E+00 0.298E+01 0.146E-04 0.107E-04 -.868E-06 -.733E+02 0.259E+02 -.192E+02 0.757E+02 -.267E+02 0.209E+02 -.243E+01 0.830E+00 -.170E+01 0.107E-04 -.119E-05 -.927E-05 0.358E+02 0.466E+02 0.101E+01 -.384E+02 -.479E+02 -.249E-01 0.264E+01 0.131E+01 -.979E+00 -.218E-04 0.419E-05 0.606E-05 0.509E+01 0.300E+01 0.542E+02 -.561E+01 -.127E+01 -.566E+02 0.549E+00 -.178E+01 0.245E+01 -.832E-05 0.163E-04 0.316E-05 0.324E+02 -.721E+00 -.314E+02 -.348E+02 0.281E+01 0.316E+02 0.233E+01 -.204E+01 -.235E+00 -.102E-04 0.788E-05 -.159E-04 0.164E+02 0.593E+02 -.260E+02 -.175E+02 -.621E+02 0.265E+02 0.108E+01 0.287E+01 -.430E+00 -.304E-05 -.482E-05 -.205E-04 -.302E+02 -.572E+02 -.564E+02 0.315E+02 0.639E+02 0.580E+02 -.129E+01 -.681E+01 -.168E+01 0.759E-05 0.294E-04 -.919E-05 -.771E+02 0.577E+02 -.455E+02 0.826E+02 -.617E+02 0.470E+02 -.561E+01 0.411E+01 -.149E+01 0.256E-04 -.887E-05 -.201E-04 -.716E+02 0.122E+02 0.653E+02 0.769E+02 -.107E+02 -.701E+02 -.518E+01 -.155E+01 0.479E+01 0.387E-04 0.311E-04 -.133E-04 -.363E+02 0.841E+02 -.329E+02 0.383E+02 -.896E+02 0.373E+02 -.197E+01 0.541E+01 -.435E+01 0.119E-04 -.850E-05 0.379E-04 ----------------------------------------------------------------------------------------------- 0.366E+02 -.593E+02 -.316E+02 0.711E-14 0.270E-12 -.298E-12 -.366E+02 0.593E+02 0.316E+02 0.100E-03 -.562E-03 -.676E-04 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.54417 10.52656 4.96568 0.030374 -0.004700 -0.015229 8.10437 7.92347 4.23256 0.014729 -0.008417 0.019194 4.19837 9.10190 3.48462 0.006646 -0.003374 -0.003822 19.26468 12.79029 7.22246 0.165619 0.117113 0.057844 16.43501 11.65037 7.29536 -0.483064 0.539500 -0.415841 17.76275 15.53255 7.22290 -0.010752 -0.021325 0.002635 8.16348 9.78722 4.33942 -0.007147 0.000776 -0.022434 5.14443 10.69669 3.75040 0.000827 -0.023158 -0.002913 10.90798 10.76882 5.47866 -0.002655 0.085107 -0.029663 13.54672 9.46465 5.46934 0.308585 -0.182599 0.038177 11.33387 8.43149 7.35132 0.095255 -0.128399 -0.114918 18.09058 11.51749 6.51885 0.475666 0.116501 -0.297747 19.19116 14.52291 6.55295 -0.050526 -0.014320 -0.063265 18.98208 8.45798 6.45155 0.118144 0.154237 0.067788 17.04503 6.42392 5.39520 -0.137512 0.278195 0.057283 16.87707 7.35084 8.30817 0.239320 0.014219 0.445627 8.54097 10.44814 2.87134 -0.002628 -0.014078 -0.002395 9.36349 10.19396 5.40212 -0.045999 -0.016263 0.003304 5.87952 11.21402 2.33669 0.005199 0.005498 0.006105 4.08429 11.91723 4.15488 -0.007783 0.022170 0.007809 17.99726 11.67921 4.86230 -0.027146 0.115283 0.256065 18.66667 10.02133 6.86987 0.092825 -0.221786 -0.017138 19.05925 14.30704 4.89396 0.014715 0.020863 0.024218 20.61672 15.35065 6.78682 0.046649 0.019344 -0.007687 11.94936 9.51165 6.10416 -0.474109 -0.111086 0.171693 10.46401 9.18349 8.62665 -0.051936 0.035124 0.068346 14.14079 11.07625 5.51427 0.486510 0.764335 -0.123711 17.62724 7.42048 6.73007 -0.079174 -0.170166 -0.303860 17.94383 7.72622 9.62322 -0.045556 -0.023252 -0.125225 18.08790 5.17830 4.83481 0.048101 -0.080400 -0.050012 6.19734 9.95392 5.84249 -0.009435 -0.004166 0.010801 6.78087 11.54261 5.32805 0.001059 0.010663 0.001774 7.77547 10.85061 2.40998 -0.000653 0.000276 -0.003431 7.94992 7.46330 5.22011 -0.002386 -0.003648 0.001401 9.05609 7.54208 3.83161 -0.004433 0.002972 0.001733 7.30137 7.58077 3.56271 -0.006789 0.003495 -0.006042 3.40290 9.22555 2.73363 0.001419 0.001274 0.001460 3.73222 8.74671 4.41742 0.001503 0.005927 -0.003619 4.87079 8.30563 3.13023 -0.006611 0.003591 0.003258 5.32451 11.67462 1.68820 -0.011112 0.009398 -0.009939 3.23273 11.67135 4.54569 -0.011982 -0.011821 0.008590 11.39843 11.17021 4.13178 -0.012243 -0.008146 -0.011142 10.87361 11.94658 6.39421 0.008281 -0.011091 0.007660 14.30457 8.44188 6.27721 -0.065014 0.118740 -0.104477 13.64813 9.13054 4.03698 -0.064864 -0.227715 -0.322658 10.39433 7.44523 6.74107 0.006631 0.018791 0.014462 12.52264 7.74328 7.93353 -0.027183 0.023509 -0.009288 9.51705 9.51373 8.46231 -0.051305 0.010653 -0.009176 10.94336 9.79128 9.28524 0.021509 0.029279 0.041353 14.91457 11.37289 4.89726 -0.482766 -0.302816 0.033991 14.32604 11.52713 6.41653 -0.544330 -0.145254 -0.298529 19.13619 12.82054 8.31938 0.011030 -0.009000 -0.040818 20.28440 12.41589 7.03776 0.119459 0.025585 -0.000931 18.37650 12.52694 4.53398 -0.087440 -0.135050 0.070173 16.38289 11.44320 8.35059 0.220638 0.025918 0.802559 15.82474 10.88275 6.81930 0.087063 -0.249065 0.014974 15.94345 12.63077 7.08573 0.289096 -0.346339 0.171075 17.73956 16.54072 6.78165 0.005747 0.005408 -0.002220 17.82389 15.64275 8.31707 -0.000119 0.005074 0.000612 16.80003 15.04954 6.99476 0.015940 0.008735 0.004815 19.30138 15.05577 4.32532 -0.006666 -0.021115 0.010515 20.62875 16.05121 7.45575 0.000951 0.018067 0.011856 19.33152 8.36079 5.00058 -0.017003 -0.004638 0.008139 20.16110 8.05492 7.27435 -0.017703 0.012602 -0.018919 15.78609 5.79431 5.88933 0.029483 -0.006092 0.005954 16.79325 7.29119 4.20306 0.026683 -0.050916 0.070494 15.77158 8.33887 8.42000 -0.064508 0.045712 0.010576 16.36934 5.96191 8.49890 -0.016923 -0.007935 -0.023342 18.13897 8.70052 9.85162 -0.018943 -0.113339 -0.029513 18.75586 7.14225 9.82421 -0.100529 0.077623 -0.036435 18.82643 5.40071 4.17367 0.038246 0.010510 -0.045518 18.37442 4.42546 5.45327 0.023024 -0.080602 0.037538 ----------------------------------------------------------------------------------- total drift: -0.062354 -0.016675 -0.010858 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.1169726306 eV energy without entropy= -383.1671234421 energy(sigma->0) = -383.13368957 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.498 0.013 2.184 5 0.677 1.530 0.018 2.225 6 0.671 1.504 0.017 2.192 7 0.667 0.959 0.333 1.959 8 0.672 0.959 0.318 1.949 9 0.678 0.962 0.267 1.906 10 0.682 1.002 0.249 1.932 11 0.679 0.982 0.236 1.898 12 0.667 0.972 0.342 1.982 13 0.672 0.959 0.318 1.949 14 0.673 0.965 0.274 1.913 15 0.679 0.980 0.236 1.894 16 0.680 0.980 0.236 1.896 17 1.244 2.950 0.010 4.204 18 1.236 2.971 0.005 4.212 19 1.242 2.954 0.010 4.205 20 1.245 2.945 0.010 4.200 21 1.244 2.941 0.010 4.195 22 1.234 2.979 0.005 4.217 23 1.242 2.952 0.010 4.203 24 1.245 2.945 0.010 4.201 25 0.974 2.203 0.006 3.183 26 0.963 2.239 0.014 3.217 27 0.972 2.223 0.014 3.209 28 0.975 2.199 0.006 3.179 29 0.961 2.231 0.014 3.206 30 0.964 2.239 0.014 3.217 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 0.155 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 36 0.162 0.002 0.000 0.164 37 0.161 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 0.154 0.001 0.000 0.154 46 0.152 0.001 0.000 0.152 47 0.151 0.001 0.000 0.152 48 0.161 0.004 0.000 0.165 49 0.161 0.004 0.000 0.166 50 0.157 0.004 0.000 0.161 51 0.160 0.004 0.000 0.164 52 0.159 0.002 0.000 0.161 53 0.159 0.002 0.000 0.161 54 0.147 0.006 0.000 0.153 55 0.166 0.002 0.000 0.168 56 0.163 0.003 0.000 0.166 57 0.159 0.002 0.000 0.161 58 0.161 0.002 0.000 0.164 59 0.161 0.002 0.000 0.164 60 0.161 0.002 0.000 0.163 61 0.154 0.006 0.000 0.160 62 0.155 0.006 0.000 0.161 63 0.152 0.001 0.000 0.152 64 0.152 0.001 0.000 0.153 65 0.151 0.001 0.000 0.152 66 0.151 0.001 0.000 0.151 67 0.153 0.001 0.000 0.153 68 0.152 0.001 0.000 0.153 69 0.160 0.004 0.000 0.165 70 0.160 0.004 0.000 0.165 71 0.161 0.004 0.000 0.165 72 0.162 0.004 0.000 0.166 -------------------------------------------------- tot 33.12 55.83 3.05 92.00 total amount of memory used by VASP MPI-rank0 563020. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7988. kBytes fftplans : 111241. kBytes grid : 300664. kBytes one-center: 221. kBytes wavefun : 112906. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 715.219 User time (sec): 638.366 System time (sec): 76.853 Elapsed time (sec): 716.764 Maximum memory used (kb): 1303424. Average memory used (kb): N/A Minor page faults: 387316 Major page faults: 0 Voluntary context switches: 13081