vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.29 01:47:57 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 0.213 0.527 0.322- 31 1.10 32 1.10 8 1.86 7 1.89 2 0.265 0.397 0.274- 34 1.10 36 1.10 35 1.10 7 1.87 3 0.135 0.456 0.224- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.647 0.639 0.490- 53 1.10 52 1.10 13 1.86 12 1.88 5 0.552 0.581 0.493- 56 1.10 55 1.10 57 1.10 12 1.86 6 0.597 0.776 0.490- 60 1.10 58 1.10 59 1.10 13 1.87 7 0.267 0.490 0.281- 17 1.65 18 1.65 2 1.87 1 1.89 8 0.166 0.536 0.242- 20 1.67 19 1.68 1 1.86 3 1.87 9 0.358 0.539 0.357- 42 1.49 43 1.49 18 1.65 25 1.75 10 0.447 0.475 0.357- 45 1.49 44 1.50 27 1.73 25 1.74 11 0.373 0.422 0.481- 47 1.49 46 1.49 26 1.72 25 1.76 12 0.608 0.575 0.443- 22 1.65 21 1.66 5 1.86 4 1.88 13 0.645 0.725 0.445- 24 1.67 23 1.68 4 1.86 6 1.87 14 0.638 0.422 0.439- 64 1.49 63 1.50 22 1.64 28 1.74 15 0.573 0.321 0.368- 66 1.49 65 1.49 30 1.73 28 1.75 16 0.568 0.367 0.563- 68 1.49 67 1.49 29 1.72 28 1.76 17 0.279 0.523 0.183- 33 0.98 7 1.65 18 0.307 0.511 0.352- 9 1.65 7 1.65 19 0.191 0.562 0.147- 40 0.97 8 1.68 20 0.131 0.597 0.269- 41 0.97 8 1.67 21 0.605 0.583 0.333- 54 0.98 12 1.66 22 0.628 0.500 0.467- 14 1.64 12 1.65 23 0.641 0.714 0.335- 61 0.97 13 1.68 24 0.693 0.767 0.461- 62 0.97 13 1.67 25 0.393 0.477 0.399- 10 1.74 9 1.75 11 1.76 26 0.344 0.460 0.567- 49 1.02 48 1.02 11 1.72 27 0.468 0.555 0.361- 51 1.02 50 1.02 10 1.73 28 0.593 0.370 0.457- 14 1.74 15 1.75 16 1.76 29 0.603 0.385 0.650- 69 1.02 70 1.02 16 1.72 30 0.608 0.258 0.331- 72 1.02 71 1.02 15 1.73 31 0.201 0.499 0.381- 1 1.10 32 0.221 0.578 0.347- 1 1.10 33 0.254 0.543 0.152- 17 0.98 34 0.260 0.374 0.339- 2 1.10 35 0.297 0.378 0.247- 2 1.10 36 0.238 0.380 0.229- 2 1.10 37 0.108 0.462 0.174- 3 1.10 38 0.119 0.438 0.286- 3 1.10 39 0.157 0.416 0.200- 3 1.10 40 0.172 0.585 0.104- 19 0.97 41 0.103 0.584 0.295- 20 0.97 42 0.375 0.559 0.267- 9 1.49 43 0.357 0.598 0.418- 9 1.49 44 0.472 0.423 0.410- 10 1.50 45 0.450 0.457 0.260- 10 1.49 46 0.341 0.373 0.441- 11 1.49 47 0.412 0.388 0.520- 11 1.49 48 0.312 0.477 0.556- 26 1.02 49 0.360 0.491 0.611- 26 1.02 50 0.492 0.569 0.318- 27 1.02 51 0.474 0.577 0.421- 27 1.02 52 0.643 0.640 0.563- 4 1.10 53 0.681 0.620 0.478- 4 1.10 54 0.618 0.625 0.311- 21 0.98 55 0.551 0.571 0.565- 5 1.10 56 0.531 0.543 0.461- 5 1.10 57 0.537 0.631 0.481- 5 1.10 58 0.597 0.826 0.461- 6 1.10 59 0.599 0.781 0.563- 6 1.10 60 0.565 0.752 0.475- 6 1.10 61 0.649 0.752 0.297- 23 0.97 62 0.693 0.802 0.506- 24 0.97 63 0.650 0.417 0.342- 14 1.50 64 0.677 0.402 0.493- 14 1.49 65 0.531 0.289 0.401- 15 1.49 66 0.565 0.364 0.289- 15 1.49 67 0.531 0.416 0.570- 16 1.49 68 0.551 0.297 0.575- 16 1.49 69 0.610 0.434 0.665- 29 1.02 70 0.630 0.356 0.663- 29 1.02 71 0.633 0.269 0.287- 30 1.02 72 0.618 0.220 0.372- 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) 0.212928290 0.527293390 0.322498780 0.264885120 0.397116370 0.273685020 0.134694130 0.456025290 0.223794800 0.647431930 0.638660640 0.490078740 0.551633440 0.581268110 0.493041700 0.597349070 0.775673800 0.490031290 0.266844940 0.490294940 0.280751390 0.166244070 0.535715250 0.241510770 0.358292840 0.539495680 0.356795510 0.447028590 0.474654050 0.356814600 0.372640970 0.422370960 0.481325650 0.608162410 0.574884630 0.442609690 0.644931020 0.725234550 0.445258090 0.638102770 0.422106090 0.438666480 0.573266880 0.320648090 0.368311660 0.568013980 0.366599740 0.563091280 0.279438260 0.523282610 0.182899400 0.306830150 0.510603880 0.351656660 0.190700820 0.561644370 0.147248500 0.130892560 0.596791130 0.268514140 0.605227370 0.583103300 0.332905230 0.627517150 0.499992500 0.466513640 0.640581640 0.714430340 0.334796530 0.692549740 0.766581140 0.460911930 0.392904110 0.476521970 0.398516350 0.343530170 0.460170900 0.566661410 0.467992450 0.554964690 0.361423380 0.592795520 0.369883660 0.456724220 0.603294780 0.385337090 0.649888940 0.608180330 0.257910480 0.330798990 0.201322920 0.498657470 0.380955820 0.220793560 0.578121510 0.346654180 0.253954840 0.543495660 0.152120080 0.259735590 0.374087990 0.339488690 0.296601600 0.378041280 0.246963310 0.238109250 0.380009990 0.229004280 0.108182660 0.462264580 0.173734910 0.119152600 0.438310010 0.285990520 0.157095070 0.416222980 0.200169090 0.172202950 0.584713850 0.104034250 0.102504610 0.584488250 0.294575360 0.374687000 0.559466830 0.266990500 0.357188670 0.598306420 0.417809280 0.471513440 0.422953210 0.409925600 0.449597290 0.457355980 0.260377210 0.341224230 0.373239480 0.440920280 0.412159480 0.388126800 0.520414520 0.311926290 0.476676890 0.555642010 0.359536590 0.490598110 0.610585650 0.492150300 0.569456550 0.317676870 0.473806210 0.577008290 0.421409600 0.643163360 0.640070700 0.563125350 0.681447350 0.619881630 0.477672720 0.617763510 0.625271550 0.310823510 0.551225350 0.571198800 0.564995710 0.530512660 0.543399450 0.461159380 0.536571220 0.630660870 0.480874130 0.596572240 0.826089850 0.460596530 0.599386090 0.781191030 0.562979400 0.565274760 0.751535830 0.474834230 0.648642690 0.751807870 0.296835260 0.692888500 0.801612250 0.505563220 0.649629370 0.417075000 0.341870150 0.677279200 0.401791890 0.493446100 0.531458740 0.288743970 0.401116590 0.565044240 0.363530910 0.288770940 0.530853040 0.416013120 0.569696100 0.550903110 0.297097930 0.575010480 0.609860490 0.433927830 0.665166420 0.630338850 0.356260670 0.663378560 0.632809930 0.269078920 0.286648320 0.617722490 0.220201080 0.372078300 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) 0.21292829 0.52729339 0.32249878 0.26488512 0.39711637 0.27368502 0.13469413 0.45602529 0.22379480 0.64743193 0.63866064 0.49007874 0.55163344 0.58126811 0.49304170 0.59734907 0.77567380 0.49003129 0.26684494 0.49029494 0.28075139 0.16624407 0.53571525 0.24151077 0.35829284 0.53949568 0.35679551 0.44702859 0.47465405 0.35681460 0.37264097 0.42237096 0.48132565 0.60816241 0.57488463 0.44260969 0.64493102 0.72523455 0.44525809 0.63810277 0.42210609 0.43866648 0.57326688 0.32064809 0.36831166 0.56801398 0.36659974 0.56309128 0.27943826 0.52328261 0.18289940 0.30683015 0.51060388 0.35165666 0.19070082 0.56164437 0.14724850 0.13089256 0.59679113 0.26851414 0.60522737 0.58310330 0.33290523 0.62751715 0.49999250 0.46651364 0.64058164 0.71443034 0.33479653 0.69254974 0.76658114 0.46091193 0.39290411 0.47652197 0.39851635 0.34353017 0.46017090 0.56666141 0.46799245 0.55496469 0.36142338 0.59279552 0.36988366 0.45672422 0.60329478 0.38533709 0.64988894 0.60818033 0.25791048 0.33079899 0.20132292 0.49865747 0.38095582 0.22079356 0.57812151 0.34665418 0.25395484 0.54349566 0.15212008 0.25973559 0.37408799 0.33948869 0.29660160 0.37804128 0.24696331 0.23810925 0.38000999 0.22900428 0.10818266 0.46226458 0.17373491 0.11915260 0.43831001 0.28599052 0.15709507 0.41622298 0.20016909 0.17220295 0.58471385 0.10403425 0.10250461 0.58448825 0.29457536 0.37468700 0.55946683 0.26699050 0.35718867 0.59830642 0.41780928 0.47151344 0.42295321 0.40992560 0.44959729 0.45735598 0.26037721 0.34122423 0.37323948 0.44092028 0.41215948 0.38812680 0.52041452 0.31192629 0.47667689 0.55564201 0.35953659 0.49059811 0.61058565 0.49215030 0.56945655 0.31767687 0.47380621 0.57700829 0.42140960 0.64316336 0.64007070 0.56312535 0.68144735 0.61988163 0.47767272 0.61776351 0.62527155 0.31082351 0.55122535 0.57119880 0.56499571 0.53051266 0.54339945 0.46115938 0.53657122 0.63066087 0.48087413 0.59657224 0.82608985 0.46059653 0.59938609 0.78119103 0.56297940 0.56527476 0.75153583 0.47483423 0.64864269 0.75180787 0.29683526 0.69288850 0.80161225 0.50556322 0.64962937 0.41707500 0.34187015 0.67727920 0.40179189 0.49344610 0.53145874 0.28874397 0.40111659 0.56504424 0.36353091 0.28877094 0.53085304 0.41601312 0.56969610 0.55090311 0.29709793 0.57501048 0.60986049 0.43392783 0.66516642 0.63033885 0.35626067 0.66337856 0.63280993 0.26907892 0.28664832 0.61772249 0.22020108 0.37207830 position of ions in cartesian coordinates (Angst): 6.38784870 10.54586780 4.83748170 7.94655360 7.94232740 4.10527530 4.04082390 9.12050580 3.35692200 19.42295790 12.77321280 7.35118110 16.54900320 11.62536220 7.39562550 17.92047210 15.51347600 7.35046935 8.00534820 9.80589880 4.21127085 4.98732210 10.71430500 3.62266155 10.74878520 10.78991360 5.35193265 13.41085770 9.49308100 5.35221900 11.17922910 8.44741920 7.21988475 18.24487230 11.49769260 6.63914535 19.34793060 14.50469100 6.67887135 19.14308310 8.44212180 6.57999720 17.19800640 6.41296180 5.52467490 17.04041940 7.33199480 8.44636920 8.38314780 10.46565220 2.74349100 9.20490450 10.21207760 5.27484990 5.72102460 11.23288740 2.20872750 3.92677680 11.93582260 4.02771210 18.15682110 11.66206600 4.99357845 18.82551450 9.99985000 6.99770460 19.21744920 14.28860680 5.02194795 20.77649220 15.33162280 6.91367895 11.78712330 9.53043940 5.97774525 10.30590510 9.20341800 8.49992115 14.03977350 11.09929380 5.42135070 17.78386560 7.39767320 6.85086330 18.09884340 7.70674180 9.74833410 18.24540990 5.15820960 4.96198485 6.03968760 9.97314940 5.71433730 6.62380680 11.56243020 5.19981270 7.61864520 10.86991320 2.28180120 7.79206770 7.48175980 5.09233035 8.89804800 7.56082560 3.70444965 7.14327750 7.60019980 3.43506420 3.24547980 9.24529160 2.60602365 3.57457800 8.76620020 4.28985780 4.71285210 8.32445960 3.00253635 5.16608850 11.69427700 1.56051375 3.07513830 11.68976500 4.41863040 11.24061000 11.18933660 4.00485750 10.71566010 11.96612840 6.26713920 14.14540320 8.45906420 6.14888400 13.48791870 9.14711960 3.90565815 10.23672690 7.46478960 6.61380420 12.36478440 7.76253600 7.80621780 9.35778870 9.53353780 8.33463015 10.78609770 9.81196220 9.15878475 14.76450900 11.38913100 4.76515305 14.21418630 11.54016580 6.32114400 19.29490080 12.80141400 8.44688025 20.44342050 12.39763260 7.16509080 18.53290530 12.50543100 4.66235265 16.53676050 11.42397600 8.47493565 15.91537980 10.86798900 6.91739070 16.09713660 12.61321740 7.21311195 17.89716720 16.52179700 6.90894795 17.98158270 15.62382060 8.44469100 16.95824280 15.03071660 7.12251345 19.45928070 15.03615740 4.45252890 20.78665500 16.03224500 7.58344830 19.48888110 8.34150000 5.12805225 20.31837600 8.03583780 7.40169150 15.94376220 5.77487940 6.01674885 16.95132720 7.27061820 4.33156410 15.92559120 8.32026240 8.54544150 16.52709330 5.94195860 8.62515720 18.29581470 8.67855660 9.97749630 18.91016550 7.12521340 9.95067840 18.98429790 5.38157840 4.29972480 18.53167470 4.40402160 5.58117450 -------------------------------------------------------------------------------------------------------- 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 563009. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7977. 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 2385 Maximum index for augmentation-charges 1418 (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) : 0.1450613E+04 (-0.4421372E+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 = 14628.23253292 -Hartree energ DENC = -20144.77645603 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.10776771 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01256883 eigenvalues EBANDS = -1102.81313820 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1450.61322742 eV energy without entropy = 1450.60065859 energy(sigma->0) = 1450.60903781 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 417 total energy-change (2. order) :-0.1218033E+04 (-0.1142983E+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 = 14628.23253292 -Hartree energ DENC = -20144.77645603 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.10776771 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.06021575 eigenvalues EBANDS = -2320.89353538 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 232.58047716 eV energy without entropy = 232.52026141 energy(sigma->0) = 232.56040525 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5936678E+03 (-0.5904426E+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 = 14628.23253292 -Hartree energ DENC = -20144.77645603 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.10776771 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02308374 eigenvalues EBANDS = -2914.52422087 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -361.08734034 eV energy without entropy = -361.11042408 energy(sigma->0) = -361.09503492 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7209383E+02 (-0.7185033E+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 = 14628.23253292 -Hartree energ DENC = -20144.77645603 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.10776771 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03915798 eigenvalues EBANDS = -2986.63412778 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.18117301 eV energy without entropy = -433.22033099 energy(sigma->0) = -433.19422567 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1647143E+01 (-0.1644326E+01) number of electron 184.0000108 magnetization augmentation part 8.2828665 magnetization Broyden mixing: rms(total) = 0.42632E+01 rms(broyden)= 0.42607E+01 rms(prec ) = 0.44228E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14628.23253292 -Hartree energ DENC = -20144.77645603 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.10776771 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03951810 eigenvalues EBANDS = -2988.28163042 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.82831553 eV energy without entropy = -434.86783363 energy(sigma->0) = -434.84148823 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4586433E+02 (-0.1471485E+02) number of electron 184.0000092 magnetization augmentation part 6.3926628 magnetization Broyden mixing: rms(total) = 0.20813E+01 rms(broyden)= 0.20805E+01 rms(prec ) = 0.21196E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1528 1.1528 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14628.23253292 -Hartree energ DENC = -20573.08008373 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.37105400 PAW double counting = 10133.90534003 -9988.41424406 entropy T*S EENTRO = 0.04935063 eigenvalues EBANDS = -2534.26964555 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.96399017 eV energy without entropy = -389.01334080 energy(sigma->0) = -388.98044038 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3454414E+01 (-0.1344742E+01) number of electron 184.0000092 magnetization augmentation part 6.1004971 magnetization Broyden mixing: rms(total) = 0.10401E+01 rms(broyden)= 0.10399E+01 rms(prec ) = 0.10654E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2879 1.2879 1.2879 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14628.23253292 -Hartree energ DENC = -20716.38039475 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.57646568 PAW double counting = 15049.72187501 -14904.95990992 entropy T*S EENTRO = 0.03321353 eigenvalues EBANDS = -2394.97506399 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.50957592 eV energy without entropy = -385.54278945 energy(sigma->0) = -385.52064709 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.1447969E+01 (-0.2417813E+00) number of electron 184.0000094 magnetization augmentation part 6.1965393 magnetization Broyden mixing: rms(total) = 0.43554E+00 rms(broyden)= 0.43546E+00 rms(prec ) = 0.45483E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4668 2.2557 1.0724 1.0724 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14628.23253292 -Hartree energ DENC = -20789.95712197 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.54260513 PAW double counting = 17273.53633125 -17128.98630429 entropy T*S EENTRO = 0.03645938 eigenvalues EBANDS = -2323.70781526 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.06160724 eV energy without entropy = -384.09806662 energy(sigma->0) = -384.07376037 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.5391000E+00 (-0.1599482E+00) number of electron 184.0000094 magnetization augmentation part 6.1694303 magnetization Broyden mixing: rms(total) = 0.12802E+00 rms(broyden)= 0.12789E+00 rms(prec ) = 0.14641E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3207 2.2909 1.1114 0.9403 0.9403 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14628.23253292 -Hartree energ DENC = -20871.70184017 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.66185929 PAW double counting = 18945.44703463 -18801.20342168 entropy T*S EENTRO = 0.01665443 eigenvalues EBANDS = -2245.21703222 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.52250720 eV energy without entropy = -383.53916163 energy(sigma->0) = -383.52805868 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.8306277E-01 (-0.1608599E-01) number of electron 184.0000094 magnetization augmentation part 6.1595723 magnetization Broyden mixing: rms(total) = 0.10140E+00 rms(broyden)= 0.10135E+00 rms(prec ) = 0.11886E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2841 2.2580 1.2232 0.9256 1.0068 1.0068 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14628.23253292 -Hartree energ DENC = -20890.19302228 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.16188551 PAW double counting = 19030.12652077 -18885.85653629 entropy T*S EENTRO = 0.04156145 eigenvalues EBANDS = -2227.19409210 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43944443 eV energy without entropy = -383.48100588 energy(sigma->0) = -383.45329824 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.2034333E-01 (-0.3763414E-01) number of electron 184.0000094 magnetization augmentation part 6.1599464 magnetization Broyden mixing: rms(total) = 0.76106E-01 rms(broyden)= 0.75951E-01 rms(prec ) = 0.90650E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1848 2.2766 1.3277 0.9192 0.9192 0.8329 0.8329 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14628.23253292 -Hartree energ DENC = -20904.07759452 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.38605539 PAW double counting = 19028.88713788 -18884.56488527 entropy T*S EENTRO = 0.03877300 eigenvalues EBANDS = -2213.56282610 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41910110 eV energy without entropy = -383.45787410 energy(sigma->0) = -383.43202543 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.2669090E-01 (-0.4024131E-02) number of electron 184.0000094 magnetization augmentation part 6.1566848 magnetization Broyden mixing: rms(total) = 0.68702E-01 rms(broyden)= 0.68647E-01 rms(prec ) = 0.83250E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1181 2.2692 1.3127 1.0110 1.0110 0.9061 0.6583 0.6583 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14628.23253292 -Hartree energ DENC = -20913.67197962 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.59957188 PAW double counting = 19048.67235667 -18904.33318390 entropy T*S EENTRO = 0.04918715 eigenvalues EBANDS = -2204.18260090 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.39241020 eV energy without entropy = -383.44159735 energy(sigma->0) = -383.40880592 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.6815653E-02 (-0.7007348E-02) number of electron 184.0000094 magnetization augmentation part 6.1544832 magnetization Broyden mixing: rms(total) = 0.59664E-01 rms(broyden)= 0.59451E-01 rms(prec ) = 0.72699E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1413 2.1507 2.1507 1.0681 1.0681 0.7718 0.7718 0.5746 0.5746 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14628.23253292 -Hartree energ DENC = -20918.66150376 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.67754686 PAW double counting = 19042.29972151 -18897.94836120 entropy T*S EENTRO = 0.05089653 eigenvalues EBANDS = -2199.27813301 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.38559455 eV energy without entropy = -383.43649108 energy(sigma->0) = -383.40256006 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.1752307E-01 (-0.1417801E-02) number of electron 184.0000094 magnetization augmentation part 6.1529506 magnetization Broyden mixing: rms(total) = 0.23570E-01 rms(broyden)= 0.23469E-01 rms(prec ) = 0.36758E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2272 2.5914 2.5914 1.1171 1.1171 0.9835 0.7313 0.7313 0.5908 0.5908 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14628.23253292 -Hartree energ DENC = -20935.57922528 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.93322618 PAW double counting = 19015.22813036 -18870.82856817 entropy T*S EENTRO = 0.05054471 eigenvalues EBANDS = -2182.64641778 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.36807148 eV energy without entropy = -383.41861619 energy(sigma->0) = -383.38491972 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.9726743E-03 (-0.2115019E-02) number of electron 184.0000094 magnetization augmentation part 6.1514301 magnetization Broyden mixing: rms(total) = 0.43583E-01 rms(broyden)= 0.43488E-01 rms(prec ) = 0.49762E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1535 2.6626 2.6626 1.1085 1.1085 0.9682 0.8201 0.8201 0.5315 0.5315 0.3215 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14628.23253292 -Hartree energ DENC = -20953.67839600 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.20617437 PAW double counting = 19005.59994494 -18861.16920869 entropy T*S EENTRO = 0.04932297 eigenvalues EBANDS = -2164.84917493 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.36709881 eV energy without entropy = -383.41642178 energy(sigma->0) = -383.38353980 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.4482321E-03 (-0.6898550E-03) number of electron 184.0000094 magnetization augmentation part 6.1513734 magnetization Broyden mixing: rms(total) = 0.26715E-01 rms(broyden)= 0.26645E-01 rms(prec ) = 0.32758E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1667 3.1889 2.5404 1.0364 1.0364 0.9792 0.9241 0.9241 0.5921 0.5921 0.5102 0.5102 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14628.23253292 -Hartree energ DENC = -20956.24198686 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.22859865 PAW double counting = 18996.51182788 -18852.07597636 entropy T*S EENTRO = 0.05028585 eigenvalues EBANDS = -2162.31363825 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.36665057 eV energy without entropy = -383.41693642 energy(sigma->0) = -383.38341252 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.8563157E-02 (-0.2484991E-02) number of electron 184.0000094 magnetization augmentation part 6.1483662 magnetization Broyden mixing: rms(total) = 0.43605E-01 rms(broyden)= 0.43496E-01 rms(prec ) = 0.49694E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1511 3.3571 2.5066 1.1495 1.1301 1.1301 0.9002 0.9002 0.7719 0.5450 0.5450 0.4391 0.4391 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14628.23253292 -Hartree energ DENC = -20965.55907528 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.33026885 PAW double counting = 18981.74675645 -18837.30266714 entropy T*S EENTRO = 0.05084998 eigenvalues EBANDS = -2153.11558511 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.37521373 eV energy without entropy = -383.42606371 energy(sigma->0) = -383.39216372 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.3702889E-02 (-0.1211301E-02) number of electron 184.0000094 magnetization augmentation part 6.1486742 magnetization Broyden mixing: rms(total) = 0.18244E-01 rms(broyden)= 0.18181E-01 rms(prec ) = 0.21538E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1780 3.6829 2.4918 1.4051 1.4051 0.9171 0.9171 1.0245 1.0245 0.5307 0.5307 0.5149 0.5149 0.3545 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14628.23253292 -Hartree energ DENC = -20969.83728001 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.36276252 PAW double counting = 18977.90826598 -18833.46237966 entropy T*S EENTRO = 0.05064036 eigenvalues EBANDS = -2148.87516433 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.37891662 eV energy without entropy = -383.42955698 energy(sigma->0) = -383.39579674 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.7998215E-02 (-0.1739877E-03) number of electron 184.0000094 magnetization augmentation part 6.1488059 magnetization Broyden mixing: rms(total) = 0.13797E-01 rms(broyden)= 0.13774E-01 rms(prec ) = 0.16198E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2528 4.3348 2.5114 1.7813 1.1989 1.1989 1.0679 1.0679 0.9111 0.9111 0.5483 0.5483 0.5647 0.4770 0.4170 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14628.23253292 -Hartree energ DENC = -20974.74668131 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.38872428 PAW double counting = 18971.75740591 -18827.30952352 entropy T*S EENTRO = 0.05081882 eigenvalues EBANDS = -2144.00189754 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.38691483 eV energy without entropy = -383.43773366 energy(sigma->0) = -383.40385444 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.9896766E-02 (-0.2497008E-03) number of electron 184.0000094 magnetization augmentation part 6.1494426 magnetization Broyden mixing: rms(total) = 0.99361E-02 rms(broyden)= 0.98959E-02 rms(prec ) = 0.11781E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3364 5.3724 2.4767 2.4767 0.9506 0.9506 1.0419 1.0419 1.0970 1.0970 1.0216 0.5458 0.5458 0.5168 0.5168 0.3941 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14628.23253292 -Hartree energ DENC = -20980.19878741 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.40422020 PAW double counting = 18964.34332965 -18819.89266562 entropy T*S EENTRO = 0.05071016 eigenvalues EBANDS = -2138.57785709 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.39681160 eV energy without entropy = -383.44752176 energy(sigma->0) = -383.41371499 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.6091406E-02 (-0.1220882E-03) number of electron 184.0000094 magnetization augmentation part 6.1490273 magnetization Broyden mixing: rms(total) = 0.61783E-02 rms(broyden)= 0.61629E-02 rms(prec ) = 0.70033E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3365 5.6767 2.5587 2.5587 0.9517 0.9517 1.0168 1.0168 1.1452 1.0412 1.0412 0.8594 0.5481 0.5481 0.5662 0.5069 0.3961 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14628.23253292 -Hartree energ DENC = -20982.89110861 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.41428525 PAW double counting = 18965.34928236 -18820.89912467 entropy T*S EENTRO = 0.05020961 eigenvalues EBANDS = -2135.90068546 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.40290301 eV energy without entropy = -383.45311262 energy(sigma->0) = -383.41963954 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.3175379E-02 (-0.2718746E-04) number of electron 184.0000094 magnetization augmentation part 6.1492252 magnetization Broyden mixing: rms(total) = 0.91308E-02 rms(broyden)= 0.91242E-02 rms(prec ) = 0.10281E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3834 6.1302 2.7405 2.4771 1.1424 1.1424 1.2440 1.2440 1.1912 0.9317 0.9317 0.9049 0.9049 0.5460 0.5460 0.5228 0.5228 0.3947 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14628.23253292 -Hartree energ DENC = -20983.56787896 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.41221966 PAW double counting = 18968.34697672 -18823.89676366 entropy T*S EENTRO = 0.05030558 eigenvalues EBANDS = -2135.22517625 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.40607839 eV energy without entropy = -383.45638397 energy(sigma->0) = -383.42284691 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.4165013E-02 (-0.2947853E-04) number of electron 184.0000094 magnetization augmentation part 6.1490799 magnetization Broyden mixing: rms(total) = 0.62844E-02 rms(broyden)= 0.62781E-02 rms(prec ) = 0.69297E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4238 6.6849 3.0010 2.3657 1.7652 1.2039 1.2039 1.2162 1.2162 0.9109 0.9109 0.9386 0.8403 0.8403 0.5468 0.5468 0.5210 0.5210 0.3945 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14628.23253292 -Hartree energ DENC = -20984.31019281 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.40767835 PAW double counting = 18972.27380468 -18827.82299089 entropy T*S EENTRO = 0.05001871 eigenvalues EBANDS = -2134.48279994 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41024340 eV energy without entropy = -383.46026211 energy(sigma->0) = -383.42691630 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.3408347E-02 (-0.3077905E-04) number of electron 184.0000094 magnetization augmentation part 6.1488208 magnetization Broyden mixing: rms(total) = 0.29181E-02 rms(broyden)= 0.28928E-02 rms(prec ) = 0.33420E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4575 7.0696 3.2617 2.3132 1.8098 1.3703 1.3703 1.1682 1.1682 0.9091 0.9091 0.9570 0.9570 0.9471 0.9471 0.5466 0.5466 0.5235 0.5235 0.3946 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14628.23253292 -Hartree energ DENC = -20984.78205939 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.40325499 PAW double counting = 18975.22740842 -18830.77621647 entropy T*S EENTRO = 0.04998600 eigenvalues EBANDS = -2134.01026382 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41365175 eV energy without entropy = -383.46363775 energy(sigma->0) = -383.43031375 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.1639526E-02 (-0.1616689E-04) number of electron 184.0000094 magnetization augmentation part 6.1485832 magnetization Broyden mixing: rms(total) = 0.40399E-02 rms(broyden)= 0.40289E-02 rms(prec ) = 0.45015E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4679 7.2296 3.5890 2.3258 2.3258 1.3934 1.3934 1.1378 1.1378 0.8992 0.8992 0.9183 0.9183 0.9248 0.8668 0.8668 0.5467 0.5467 0.5221 0.5221 0.3946 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14628.23253292 -Hartree energ DENC = -20984.98435438 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.40102887 PAW double counting = 18974.99874562 -18830.54778706 entropy T*S EENTRO = 0.05015613 eigenvalues EBANDS = -2133.80731897 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41529127 eV energy without entropy = -383.46544740 energy(sigma->0) = -383.43200998 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1081377E-02 (-0.7452504E-05) number of electron 184.0000094 magnetization augmentation part 6.1486648 magnetization Broyden mixing: rms(total) = 0.23582E-02 rms(broyden)= 0.23555E-02 rms(prec ) = 0.25828E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4884 7.6228 4.0154 2.3914 2.3914 1.3534 1.3534 1.1657 1.1657 0.8958 0.8958 0.9087 0.9087 1.0396 0.9494 0.8321 0.8321 0.5467 0.5467 0.5233 0.5233 0.3946 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14628.23253292 -Hartree energ DENC = -20985.05761429 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.39801478 PAW double counting = 18975.14192529 -18830.69084608 entropy T*S EENTRO = 0.05022442 eigenvalues EBANDS = -2133.73231528 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41637265 eV energy without entropy = -383.46659707 energy(sigma->0) = -383.43311412 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.4788019E-03 (-0.1588216E-05) number of electron 184.0000094 magnetization augmentation part 6.1486330 magnetization Broyden mixing: rms(total) = 0.20322E-02 rms(broyden)= 0.20319E-02 rms(prec ) = 0.22531E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5557 8.0012 4.3072 2.5575 2.5575 1.4553 1.4553 1.4282 1.4282 0.8979 0.8979 0.9836 0.9836 1.0177 1.0177 0.8997 0.8997 0.9031 0.5467 0.5467 0.5227 0.5227 0.3946 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14628.23253292 -Hartree energ DENC = -20985.15111154 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.39780066 PAW double counting = 18975.62816112 -18831.17716384 entropy T*S EENTRO = 0.05016808 eigenvalues EBANDS = -2133.63894445 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41685145 eV energy without entropy = -383.46701953 energy(sigma->0) = -383.43357415 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.6839804E-03 (-0.9663660E-05) number of electron 184.0000094 magnetization augmentation part 6.1487679 magnetization Broyden mixing: rms(total) = 0.20068E-02 rms(broyden)= 0.19937E-02 rms(prec ) = 0.22375E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5613 8.1354 4.7787 2.6987 2.6987 1.8971 1.3337 1.3337 0.9122 0.9122 0.9598 0.9598 1.1486 1.1486 0.9062 0.9062 0.9516 0.9516 0.5467 0.5467 0.7428 0.5227 0.5227 0.3946 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14628.23253292 -Hartree energ DENC = -20985.21994979 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.39678941 PAW double counting = 18974.10168493 -18829.65049208 entropy T*S EENTRO = 0.05021127 eigenvalues EBANDS = -2133.57001769 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41753543 eV energy without entropy = -383.46774670 energy(sigma->0) = -383.43427252 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 255 total energy-change (2. order) :-0.1538701E-03 (-0.1200875E-05) number of electron 184.0000094 magnetization augmentation part 6.1487421 magnetization Broyden mixing: rms(total) = 0.12005E-02 rms(broyden)= 0.11992E-02 rms(prec ) = 0.13567E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5105 8.1369 4.7670 2.6645 2.6645 1.7832 1.3234 1.3234 1.1643 1.1643 1.0070 1.0070 0.9021 0.9021 0.9000 0.9000 0.5467 0.5467 0.9388 0.8893 0.7324 0.3946 0.5237 0.5237 0.5462 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14628.23253292 -Hartree energ DENC = -20985.22870088 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.39665798 PAW double counting = 18973.81131998 -18829.36023883 entropy T*S EENTRO = 0.05023670 eigenvalues EBANDS = -2133.56120277 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41768930 eV energy without entropy = -383.46792600 energy(sigma->0) = -383.43443487 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.7913550E-05 (-0.3543391E-06) number of electron 184.0000094 magnetization augmentation part 6.1487421 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14628.23253292 -Hartree energ DENC = -20985.23040536 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.39670402 PAW double counting = 18973.96714605 -18829.51609134 entropy T*S EENTRO = 0.05022326 eigenvalues EBANDS = -2133.55951235 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41769721 eV energy without entropy = -383.46792048 energy(sigma->0) = -383.43443830 -------------------------------------------------------------------------------------------------------- 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 -57.5782 2 -57.4134 3 -57.9629 4 -57.6515 5 -57.5532 6 -58.0335 7 -93.0572 8 -93.5146 9 -93.0323 10 -92.7700 11 -92.7568 12 -93.1821 13 -93.5889 14 -93.1382 15 -92.8062 16 -92.7858 17 -79.3597 18 -79.6995 19 -80.4253 20 -80.2387 21 -79.5520 22 -79.8297 23 -80.5147 24 -80.3048 25 -71.9676 26 -72.2075 27 -72.2266 28 -71.9313 29 -72.1525 30 -72.3137 31 -41.6958 32 -41.6017 33 -43.4053 34 -41.2114 35 -41.1668 36 -41.2713 37 -41.7598 38 -41.7957 39 -41.7303 40 -44.7501 41 -44.6854 42 -39.7347 43 -39.7223 44 -39.7197 45 -39.7589 46 -39.7069 47 -39.7910 48 -42.9058 49 -42.9266 50 -42.8719 51 -42.9615 52 -41.7855 53 -41.7033 54 -43.5740 55 -41.4223 56 -41.3918 57 -41.5216 58 -41.8275 59 -41.8559 60 -41.8044 61 -44.8344 62 -44.7436 63 -39.9158 64 -39.8468 65 -39.8286 66 -39.8108 67 -39.7339 68 -39.7848 69 -42.9004 70 -42.8992 71 -43.0258 72 -43.0461 E-fermi : -5.1762 XC(G=0): -1.0479 alpha+bet : -0.5867 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.0750 2.00000 2 -25.0017 2.00000 3 -24.5253 2.00000 4 -24.4445 2.00000 5 -24.1894 2.00000 6 -24.0540 2.00000 7 -23.6788 2.00000 8 -23.5217 2.00000 9 -20.5322 2.00000 10 -20.5094 2.00000 11 -20.3254 2.00000 12 -20.3221 2.00000 13 -19.5469 2.00000 14 -19.5408 2.00000 15 -17.3194 2.00000 16 -17.2239 2.00000 17 -16.8449 2.00000 18 -16.6942 2.00000 19 -16.4410 2.00000 20 -16.2685 2.00000 21 -13.7303 2.00000 22 -13.5901 2.00000 23 -13.3854 2.00000 24 -13.2240 2.00000 25 -12.8118 2.00000 26 -12.7560 2.00000 27 -12.5753 2.00000 28 -12.5076 2.00000 29 -12.2750 2.00000 30 -12.1315 2.00000 31 -11.7184 2.00000 32 -11.6148 2.00000 33 -11.4377 2.00000 34 -11.3302 2.00000 35 -11.2936 2.00000 36 -11.2621 2.00000 37 -10.5737 2.00000 38 -10.5163 2.00000 39 -10.2627 2.00000 40 -10.1720 2.00000 41 -10.0343 2.00000 42 -9.9189 2.00000 43 -9.8682 2.00000 44 -9.7802 2.00000 45 -9.6647 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-------------------------------------------------------------------------------------- Alpha Z 12.76275 12.76275 12.76275 Ewald 4964.66382 4140.92800 5522.62790 665.12551 -459.08496 1329.74835 Hartree 6933.83319 6275.81730 7775.55810 565.74279 -387.41216 1279.49284 E(xc) -723.96072 -724.30384 -724.09419 0.27172 -0.30200 -0.03895 Local -13889.33886-12406.02279-15266.24974 -1223.30008 824.86322 -2611.22279 n-local -65.25830 -62.72998 -64.48780 -0.20823 -0.21479 -1.50846 augment 10.92423 10.19084 10.06688 -0.35430 1.45236 -0.03881 Kinetic 2746.82308 2742.74683 2723.33195 -6.78027 20.85999 4.24920 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -9.5508145 -10.6108816 -10.4841513 0.4971327 0.1616538 0.6813848 in kB -1.7002332 -1.8889460 -1.8663855 0.0884994 0.0287776 0.1212999 external PRESSURE = -1.8185216 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : 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-.615E+02 0.469E+02 -.564E+01 0.411E+01 -.151E+01 0.277E-02 -.168E-02 0.129E-02 -.709E+02 0.118E+02 0.649E+02 0.760E+02 -.103E+02 -.697E+02 -.516E+01 -.155E+01 0.477E+01 0.295E-02 0.800E-03 -.310E-02 -.356E+02 0.836E+02 -.330E+02 0.375E+02 -.890E+02 0.373E+02 -.195E+01 0.539E+01 -.433E+01 0.101E-02 -.347E-02 0.218E-02 ----------------------------------------------------------------------------------------------- 0.381E+02 -.581E+02 -.319E+02 -.242E-12 0.000E+00 0.632E-12 -.381E+02 0.581E+02 0.319E+02 -.368E-01 0.382E-01 -.497E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.38785 10.54587 4.83748 0.006961 -0.002909 -0.000458 7.94655 7.94233 4.10528 -0.000487 -0.009025 0.005741 4.04082 9.12051 3.35692 0.000276 -0.002961 -0.002392 19.42296 12.77321 7.35118 0.060307 0.022831 0.003541 16.54900 11.62536 7.39563 -0.002331 -0.017729 0.030780 17.92047 15.51348 7.35047 0.000101 -0.000898 -0.001342 8.00535 9.80590 4.21127 0.008386 -0.006992 -0.005622 4.98732 10.71431 3.62266 -0.001057 0.005622 0.000298 10.74879 10.78991 5.35193 -0.004916 0.012920 -0.005879 13.41086 9.49308 5.35222 0.011441 0.018574 -0.031046 11.17923 8.44742 7.21988 -0.008410 -0.021770 -0.000812 18.24487 11.49769 6.63915 0.027460 0.026273 0.033029 19.34793 14.50469 6.67887 0.006214 0.021353 -0.003127 19.14308 8.44212 6.58000 -0.000635 -0.011751 -0.012145 17.19801 6.41296 5.52467 -0.026887 0.003375 -0.025904 17.04042 7.33199 8.44637 0.016949 -0.019730 0.012925 8.38315 10.46565 2.74349 0.002642 -0.004323 -0.013965 9.20490 10.21208 5.27485 -0.033981 -0.002688 0.000152 5.72102 11.23289 2.20873 0.001787 -0.001945 0.001678 3.92678 11.93582 4.02771 0.000885 0.002774 0.004742 18.15682 11.66207 4.99358 -0.021602 0.010535 0.033141 18.82551 9.99985 6.99770 0.030751 -0.017485 -0.000208 19.21745 14.28861 5.02195 0.001889 0.002611 -0.003440 20.77649 15.33162 6.91368 0.006958 0.016625 0.000582 11.78712 9.53044 5.97775 -0.012859 -0.022004 -0.013316 10.30591 9.20342 8.49992 -0.011682 0.000774 0.005621 14.03977 11.09929 5.42135 0.010551 0.097365 -0.068051 17.78387 7.39767 6.85086 -0.001243 0.016273 0.018664 18.09884 7.70674 9.74833 0.080483 0.021806 0.056271 18.24541 5.15821 4.96198 -0.020733 0.020795 -0.004563 6.03969 9.97315 5.71434 -0.001310 0.003374 0.001388 6.62381 11.56243 5.19981 -0.001774 0.000590 -0.003053 7.61865 10.86991 2.28180 0.002077 -0.002510 -0.000159 7.79207 7.48176 5.09233 -0.005517 -0.005320 0.009473 8.89805 7.56083 3.70445 -0.000412 0.001357 -0.002381 7.14328 7.60020 3.43506 -0.002395 0.002618 -0.002721 3.24548 9.24529 2.60602 0.001387 -0.000073 0.001179 3.57458 8.76620 4.28986 0.000059 0.001651 -0.002151 4.71285 8.32446 3.00254 -0.003200 -0.007302 -0.000748 5.16609 11.69428 1.56051 -0.009071 0.005004 -0.003244 3.07514 11.68976 4.41863 -0.005352 -0.010592 0.006125 11.24061 11.18934 4.00486 -0.000853 0.000351 -0.011277 10.71566 11.96613 6.26714 -0.000319 0.012531 0.014865 14.14540 8.45906 6.14888 0.002659 0.011595 -0.010524 13.48792 9.14712 3.90566 -0.035525 -0.080032 -0.065958 10.23673 7.46479 6.61380 -0.010175 -0.013215 0.001722 12.36478 7.76254 7.80622 0.002695 -0.000496 0.002241 9.35779 9.53354 8.33463 -0.005391 -0.001368 -0.001066 10.78610 9.81196 9.15878 0.002878 0.010069 0.011087 14.76451 11.38913 4.76515 -0.053596 -0.066646 -0.064979 14.21419 11.54017 6.32114 -0.149634 0.018418 0.003644 19.29490 12.80141 8.44688 0.011163 0.001769 0.000087 20.44342 12.39763 7.16509 0.065303 0.020362 0.001859 18.53291 12.50543 4.66235 -0.015965 -0.008161 0.005324 16.53676 11.42398 8.47494 0.083870 0.055228 0.075118 15.91538 10.86799 6.91739 0.013254 -0.060077 0.031380 16.09714 12.61322 7.21311 0.020652 -0.004074 0.038317 17.89717 16.52180 6.90895 0.003830 0.000672 0.002272 17.98158 15.62382 8.44469 0.003354 0.003548 -0.003401 16.95824 15.03072 7.12251 -0.000044 -0.000308 0.000829 19.45928 15.03616 4.45253 0.000549 -0.002719 -0.002952 20.78666 16.03224 7.58345 0.001842 -0.002150 -0.006605 19.48888 8.34150 5.12805 0.000266 0.003241 0.010171 20.31838 8.03584 7.40169 0.011992 -0.002391 0.007534 15.94376 5.77488 6.01675 0.001254 -0.002068 0.003743 16.95133 7.27062 4.33156 0.002099 0.001418 -0.003449 15.92559 8.32026 8.54544 0.001686 -0.008748 -0.005276 16.52709 5.94196 8.62516 0.002027 0.010857 -0.011372 18.29581 8.67856 9.97750 -0.021579 -0.037757 -0.017701 18.91017 7.12521 9.95068 -0.056901 0.025018 -0.021926 18.98430 5.38158 4.29972 0.008004 -0.003809 -0.009716 18.53167 4.40402 5.58117 0.008892 -0.028150 0.007410 ----------------------------------------------------------------------------------- total drift: -0.027864 -0.008785 0.007822 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.4176972150 eV energy without entropy= -383.4679204778 energy(sigma->0) = -383.43443830 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.193 4 0.672 1.496 0.013 2.181 5 0.674 1.512 0.017 2.203 6 0.672 1.504 0.017 2.193 7 0.667 0.960 0.333 1.960 8 0.672 0.958 0.318 1.948 9 0.678 0.962 0.267 1.906 10 0.679 0.987 0.240 1.906 11 0.679 0.982 0.236 1.897 12 0.666 0.965 0.338 1.969 13 0.672 0.959 0.318 1.950 14 0.674 0.966 0.275 1.914 15 0.679 0.982 0.236 1.897 16 0.679 0.979 0.237 1.896 17 1.244 2.950 0.010 4.204 18 1.236 2.971 0.005 4.212 19 1.241 2.954 0.010 4.205 20 1.245 2.944 0.010 4.200 21 1.244 2.948 0.010 4.202 22 1.234 2.978 0.005 4.217 23 1.242 2.953 0.010 4.204 24 1.245 2.944 0.010 4.199 25 0.974 2.196 0.006 3.176 26 0.964 2.235 0.014 3.212 27 0.967 2.233 0.014 3.214 28 0.975 2.196 0.006 3.177 29 0.961 2.240 0.014 3.215 30 0.964 2.233 0.014 3.211 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 33 0.148 0.006 0.000 0.154 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 36 0.162 0.002 0.000 0.164 37 0.161 0.002 0.000 0.164 38 0.161 0.002 0.000 0.164 39 0.161 0.002 0.000 0.163 40 0.154 0.006 0.000 0.160 41 0.155 0.006 0.000 0.161 42 0.151 0.001 0.000 0.152 43 0.152 0.001 0.000 0.153 44 0.151 0.001 0.000 0.152 45 0.152 0.001 0.000 0.152 46 0.152 0.001 0.000 0.153 47 0.152 0.001 0.000 0.152 48 0.161 0.004 0.000 0.165 49 0.161 0.004 0.000 0.165 50 0.160 0.004 0.000 0.164 51 0.162 0.004 0.000 0.166 52 0.159 0.002 0.000 0.162 53 0.159 0.002 0.000 0.161 54 0.148 0.006 0.000 0.154 55 0.162 0.002 0.000 0.164 56 0.162 0.002 0.000 0.164 57 0.162 0.002 0.000 0.164 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 0.153 0.001 0.000 0.153 65 0.152 0.001 0.000 0.152 66 0.151 0.001 0.000 0.152 67 0.152 0.001 0.000 0.152 68 0.152 0.001 0.000 0.152 69 0.161 0.004 0.000 0.165 70 0.161 0.004 0.000 0.165 71 0.161 0.004 0.000 0.165 72 0.161 0.004 0.000 0.166 -------------------------------------------------- tot 33.11 55.80 3.04 91.94 total amount of memory used by VASP MPI-rank0 563009. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7977. 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): 698.890 User time (sec): 629.326 System time (sec): 69.563 Elapsed time (sec): 700.070 Maximum memory used (kb): 1296668. Average memory used (kb): N/A Minor page faults: 365155 Major page faults: 0 Voluntary context switches: 12456