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 02:47:53 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 0.224 0.525 0.340- 31 1.10 32 1.10 8 1.86 7 1.89 2 0.276 0.395 0.291- 34 1.10 35 1.10 36 1.10 7 1.87 3 0.146 0.454 0.241- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.639 0.642 0.473- 53 1.10 52 1.10 13 1.85 12 1.85 5 0.545 0.585 0.484- 56 1.08 55 1.09 57 1.10 12 1.86 6 0.586 0.778 0.472- 60 1.10 58 1.10 59 1.10 13 1.87 7 0.278 0.488 0.298- 18 1.65 17 1.65 2 1.87 1 1.89 8 0.177 0.534 0.259- 20 1.67 19 1.68 1 1.86 3 1.87 9 0.369 0.538 0.374- 42 1.48 43 1.49 18 1.65 25 1.75 10 0.456 0.472 0.371- 45 1.50 44 1.51 27 1.71 25 1.75 11 0.383 0.420 0.500- 46 1.49 47 1.49 26 1.72 25 1.75 12 0.600 0.578 0.427- 22 1.65 21 1.66 4 1.85 5 1.86 13 0.634 0.728 0.427- 24 1.66 23 1.67 4 1.85 6 1.87 14 0.627 0.424 0.421- 64 1.49 63 1.49 22 1.64 28 1.73 15 0.562 0.323 0.351- 66 1.49 65 1.49 30 1.73 28 1.76 16 0.557 0.368 0.546- 68 1.49 67 1.49 29 1.72 28 1.76 17 0.290 0.521 0.200- 33 0.98 7 1.65 18 0.317 0.509 0.369- 7 1.65 9 1.65 19 0.202 0.560 0.165- 40 0.97 8 1.68 20 0.142 0.595 0.286- 41 0.97 8 1.67 21 0.594 0.585 0.317- 54 0.98 12 1.66 22 0.617 0.502 0.449- 14 1.64 12 1.65 23 0.630 0.716 0.317- 61 0.97 13 1.67 24 0.682 0.769 0.443- 62 0.97 13 1.66 25 0.403 0.474 0.416- 10 1.75 11 1.75 9 1.75 26 0.354 0.458 0.585- 48 1.02 49 1.02 11 1.72 27 0.471 0.555 0.367- 50 1.01 51 1.03 10 1.71 28 0.582 0.372 0.439- 14 1.73 15 1.76 16 1.76 29 0.593 0.387 0.632- 70 1.01 69 1.02 16 1.72 30 0.597 0.260 0.313- 71 1.02 72 1.02 15 1.73 31 0.212 0.497 0.399- 1 1.10 32 0.232 0.576 0.364- 1 1.10 33 0.265 0.541 0.170- 17 0.98 34 0.271 0.372 0.357- 2 1.10 35 0.308 0.376 0.265- 2 1.10 36 0.249 0.378 0.247- 2 1.10 37 0.119 0.460 0.191- 3 1.10 38 0.130 0.436 0.304- 3 1.10 39 0.168 0.414 0.218- 3 1.10 40 0.183 0.583 0.122- 19 0.97 41 0.113 0.582 0.312- 20 0.97 42 0.385 0.557 0.284- 9 1.48 43 0.368 0.596 0.436- 9 1.49 44 0.482 0.423 0.426- 10 1.51 45 0.460 0.452 0.275- 10 1.50 46 0.352 0.371 0.459- 11 1.49 47 0.423 0.386 0.538- 11 1.49 48 0.323 0.475 0.573- 26 1.02 49 0.370 0.489 0.628- 26 1.02 50 0.499 0.566 0.333- 27 1.01 51 0.474 0.577 0.428- 27 1.03 52 0.632 0.642 0.545- 4 1.10 53 0.672 0.623 0.460- 4 1.10 54 0.606 0.627 0.293- 21 0.98 55 0.543 0.575 0.555- 5 1.09 56 0.530 0.542 0.453- 5 1.08 57 0.528 0.631 0.465- 5 1.10 58 0.586 0.828 0.443- 6 1.10 59 0.589 0.783 0.545- 6 1.10 60 0.554 0.754 0.457- 6 1.10 61 0.638 0.754 0.279- 23 0.97 62 0.682 0.804 0.488- 24 0.97 63 0.639 0.419 0.324- 14 1.49 64 0.666 0.404 0.476- 14 1.49 65 0.521 0.291 0.383- 15 1.49 66 0.554 0.366 0.271- 15 1.49 67 0.520 0.418 0.553- 16 1.49 68 0.540 0.299 0.557- 16 1.49 69 0.599 0.436 0.648- 29 1.02 70 0.620 0.358 0.646- 29 1.01 71 0.622 0.271 0.269- 30 1.02 72 0.607 0.222 0.354- 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) 0.223796510 0.525281700 0.340120690 0.275788250 0.395117070 0.291343070 0.145573310 0.454042250 0.241391910 0.638529220 0.641765490 0.472541730 0.545308830 0.585224800 0.484016630 0.586476600 0.777542750 0.472353380 0.277755310 0.488347700 0.298375880 0.177137180 0.533753790 0.259175560 0.368949020 0.537765230 0.373992500 0.456190720 0.472306260 0.370892440 0.383192980 0.419770150 0.499536660 0.600014750 0.578062970 0.426653430 0.634238250 0.727608050 0.427389850 0.627325440 0.423674740 0.420908230 0.562356210 0.322620270 0.350605020 0.557332100 0.368421990 0.545867760 0.290308250 0.521307350 0.200462730 0.317459570 0.508780810 0.369407230 0.201618020 0.559760900 0.164941410 0.141744000 0.594835050 0.286126090 0.593895090 0.585367620 0.317283380 0.617114370 0.501595650 0.448575450 0.629796030 0.716316340 0.317105640 0.681715460 0.768892120 0.443199640 0.402615550 0.473748520 0.416346440 0.354344870 0.458289130 0.584540750 0.471220380 0.554635870 0.366571720 0.581873360 0.371896090 0.439214460 0.592704870 0.387282540 0.632441370 0.597342530 0.259926750 0.313203830 0.212204860 0.496665690 0.398613250 0.231663320 0.576111080 0.364306070 0.264804970 0.541492810 0.169764820 0.270624440 0.372105090 0.357173290 0.307501810 0.376057330 0.264580000 0.249011730 0.378020130 0.246644300 0.119053000 0.460248280 0.191349430 0.130042260 0.436324840 0.303597500 0.167974490 0.414226000 0.217802010 0.183093680 0.582727430 0.121665550 0.113373460 0.582463830 0.312231060 0.385273710 0.557312750 0.284294990 0.368147880 0.596282620 0.435511490 0.482106790 0.422586510 0.426055560 0.460139630 0.452480820 0.274562360 0.351969560 0.370888270 0.458832220 0.423060820 0.386093480 0.538043450 0.322762550 0.474626980 0.573316240 0.370431560 0.488603980 0.628375410 0.499275430 0.566201080 0.333343700 0.473724740 0.576559370 0.428166460 0.632363870 0.641893010 0.544957430 0.672193390 0.622567720 0.460283270 0.606453100 0.626944610 0.293435640 0.543039820 0.575257520 0.555439030 0.530179170 0.542076550 0.452503690 0.527540950 0.631093400 0.465454890 0.585720900 0.827997230 0.442962480 0.588502030 0.783165540 0.545290260 0.554366940 0.753528040 0.457207580 0.637715880 0.753762060 0.279198770 0.681989580 0.803744650 0.487980870 0.638735240 0.419031610 0.324210310 0.666447650 0.403728520 0.475854920 0.520598960 0.290651640 0.383477030 0.554157440 0.365533870 0.271231240 0.520338170 0.417978490 0.553156160 0.539983160 0.299092260 0.557380580 0.598970430 0.435846930 0.647617840 0.619581450 0.358224580 0.645934910 0.621970370 0.271055040 0.268962700 0.606871630 0.222111410 0.354454500 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) 0.22379651 0.52528170 0.34012069 0.27578825 0.39511707 0.29134307 0.14557331 0.45404225 0.24139191 0.63852922 0.64176549 0.47254173 0.54530883 0.58522480 0.48401663 0.58647660 0.77754275 0.47235338 0.27775531 0.48834770 0.29837588 0.17713718 0.53375379 0.25917556 0.36894902 0.53776523 0.37399250 0.45619072 0.47230626 0.37089244 0.38319298 0.41977015 0.49953666 0.60001475 0.57806297 0.42665343 0.63423825 0.72760805 0.42738985 0.62732544 0.42367474 0.42090823 0.56235621 0.32262027 0.35060502 0.55733210 0.36842199 0.54586776 0.29030825 0.52130735 0.20046273 0.31745957 0.50878081 0.36940723 0.20161802 0.55976090 0.16494141 0.14174400 0.59483505 0.28612609 0.59389509 0.58536762 0.31728338 0.61711437 0.50159565 0.44857545 0.62979603 0.71631634 0.31710564 0.68171546 0.76889212 0.44319964 0.40261555 0.47374852 0.41634644 0.35434487 0.45828913 0.58454075 0.47122038 0.55463587 0.36657172 0.58187336 0.37189609 0.43921446 0.59270487 0.38728254 0.63244137 0.59734253 0.25992675 0.31320383 0.21220486 0.49666569 0.39861325 0.23166332 0.57611108 0.36430607 0.26480497 0.54149281 0.16976482 0.27062444 0.37210509 0.35717329 0.30750181 0.37605733 0.26458000 0.24901173 0.37802013 0.24664430 0.11905300 0.46024828 0.19134943 0.13004226 0.43632484 0.30359750 0.16797449 0.41422600 0.21780201 0.18309368 0.58272743 0.12166555 0.11337346 0.58246383 0.31223106 0.38527371 0.55731275 0.28429499 0.36814788 0.59628262 0.43551149 0.48210679 0.42258651 0.42605556 0.46013963 0.45248082 0.27456236 0.35196956 0.37088827 0.45883222 0.42306082 0.38609348 0.53804345 0.32276255 0.47462698 0.57331624 0.37043156 0.48860398 0.62837541 0.49927543 0.56620108 0.33334370 0.47372474 0.57655937 0.42816646 0.63236387 0.64189301 0.54495743 0.67219339 0.62256772 0.46028327 0.60645310 0.62694461 0.29343564 0.54303982 0.57525752 0.55543903 0.53017917 0.54207655 0.45250369 0.52754095 0.63109340 0.46545489 0.58572090 0.82799723 0.44296248 0.58850203 0.78316554 0.54529026 0.55436694 0.75352804 0.45720758 0.63771588 0.75376206 0.27919877 0.68198958 0.80374465 0.48798087 0.63873524 0.41903161 0.32421031 0.66644765 0.40372852 0.47585492 0.52059896 0.29065164 0.38347703 0.55415744 0.36553387 0.27123124 0.52033817 0.41797849 0.55315616 0.53998316 0.29909226 0.55738058 0.59897043 0.43584693 0.64761784 0.61958145 0.35822458 0.64593491 0.62197037 0.27105504 0.26896270 0.60687163 0.22211141 0.35445450 position of ions in cartesian coordinates (Angst): 6.71389530 10.50563400 5.10181035 8.27364750 7.90234140 4.37014605 4.36719930 9.08084500 3.62087865 19.15587660 12.83530980 7.08812595 16.35926490 11.70449600 7.26024945 17.59429800 15.55085500 7.08530070 8.33265930 9.76695400 4.47563820 5.31411540 10.67507580 3.88763340 11.06847060 10.75530460 5.60988750 13.68572160 9.44612520 5.56338660 11.49578940 8.39540300 7.49304990 18.00044250 11.56125940 6.39980145 19.02714750 14.55216100 6.41084775 18.81976320 8.47349480 6.31362345 16.87068630 6.45240540 5.25907530 16.71996300 7.36843980 8.18801640 8.70924750 10.42614700 3.00694095 9.52378710 10.17561620 5.54110845 6.04854060 11.19521800 2.47412115 4.25232000 11.89670100 4.29189135 17.81685270 11.70735240 4.75925070 18.51343110 10.03191300 6.72863175 18.89388090 14.32632680 4.75658460 20.45146380 15.37784240 6.64799460 12.07846650 9.47497040 6.24519660 10.63034610 9.16578260 8.76811125 14.13661140 11.09271740 5.49857580 17.45620080 7.43792180 6.58821690 17.78114610 7.74565080 9.48662055 17.92027590 5.19853500 4.69805745 6.36614580 9.93331380 5.97919875 6.94989960 11.52222160 5.46459105 7.94414910 10.82985620 2.54647230 8.11873320 7.44210180 5.35759935 9.22505430 7.52114660 3.96870000 7.47035190 7.56040260 3.69966450 3.57159000 9.20496560 2.87024145 3.90126780 8.72649680 4.55396250 5.03923470 8.28452000 3.26703015 5.49281040 11.65454860 1.82498325 3.40120380 11.64927660 4.68346590 11.55821130 11.14625500 4.26442485 11.04443640 11.92565240 6.53267235 14.46320370 8.45173020 6.39083340 13.80418890 9.04961640 4.11843540 10.55908680 7.41776540 6.88248330 12.69182460 7.72186960 8.07065175 9.68287650 9.49253960 8.59974360 11.11294680 9.77207960 9.42563115 14.97826290 11.32402160 5.00015550 14.21174220 11.53118740 6.42249690 18.97091610 12.83786020 8.17436145 20.16580170 12.45135440 6.90424905 18.19359300 12.53889220 4.40153460 16.29119460 11.50515040 8.33158545 15.90537510 10.84153100 6.78755535 15.82622850 12.62186800 6.98182335 17.57162700 16.55994460 6.64443720 17.65506090 15.66331080 8.17935390 16.63100820 15.07056080 6.85811370 19.13147640 15.07524120 4.18798155 20.45968740 16.07489300 7.31971305 19.16205720 8.38063220 4.86315465 19.99342950 8.07457040 7.13782380 15.61796880 5.81303280 5.75215545 16.62472320 7.31067740 4.06846860 15.61014510 8.35956980 8.29734240 16.19949480 5.98184520 8.36070870 17.96911290 8.71693860 9.71426760 18.58744350 7.16449160 9.68902365 18.65911110 5.42110080 4.03444050 18.20614890 4.44222820 5.31681750 -------------------------------------------------------------------------------------------------------- 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 563044. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 8012. 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 2412 Maximum index for augmentation-charges 1419 (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) : 0.1454145E+04 (-0.4427159E+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 = 15580.72550902 -Hartree energ DENC = -21091.74182319 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.83773748 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.00328528 eigenvalues EBANDS = -1105.52315464 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1454.14493557 eV energy without entropy = 1454.14822085 energy(sigma->0) = 1454.14603066 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 417 total energy-change (2. order) :-0.1218920E+04 (-0.1144487E+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 = 15580.72550902 -Hartree energ DENC = -21091.74182319 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.83773748 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.04017365 eigenvalues EBANDS = -2324.48640992 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 235.22513923 eV energy without entropy = 235.18496558 energy(sigma->0) = 235.21174801 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.5968705E+03 (-0.5930363E+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 = 15580.72550902 -Hartree energ DENC = -21091.74182319 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.83773748 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02635300 eigenvalues EBANDS = -2921.34310238 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -361.64537388 eV energy without entropy = -361.67172688 energy(sigma->0) = -361.65415821 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.7107536E+02 (-0.7079587E+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 = 15580.72550902 -Hartree energ DENC = -21091.74182319 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.83773748 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02934159 eigenvalues EBANDS = -2992.42145537 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -432.72073828 eV energy without entropy = -432.75007988 energy(sigma->0) = -432.73051882 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1588518E+01 (-0.1585688E+01) number of electron 183.9999922 magnetization augmentation part 8.2883235 magnetization Broyden mixing: rms(total) = 0.42759E+01 rms(broyden)= 0.42734E+01 rms(prec ) = 0.44354E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15580.72550902 -Hartree energ DENC = -21091.74182319 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.83773748 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02966167 eigenvalues EBANDS = -2994.01029346 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.30925630 eV energy without entropy = -434.33891797 energy(sigma->0) = -434.31914352 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4589377E+02 (-0.1484471E+02) number of electron 183.9999944 magnetization augmentation part 6.3907839 magnetization Broyden mixing: rms(total) = 0.20894E+01 rms(broyden)= 0.20887E+01 rms(prec ) = 0.21274E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1531 1.1531 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15580.72550902 -Hartree energ DENC = -21520.00414357 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 450.04776784 PAW double counting = 10159.78289050 -10014.30664538 entropy T*S EENTRO = 0.03360783 eigenvalues EBANDS = -2539.93617627 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.41548443 eV energy without entropy = -388.44909226 energy(sigma->0) = -388.42668704 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3459553E+01 (-0.1287073E+01) number of electron 183.9999947 magnetization augmentation part 6.1024971 magnetization Broyden mixing: rms(total) = 0.10420E+01 rms(broyden)= 0.10417E+01 rms(prec ) = 0.10669E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2894 1.2894 1.2894 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15580.72550902 -Hartree energ DENC = -21663.18880613 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 458.19577191 PAW double counting = 15121.43792547 -14976.69315905 entropy T*S EENTRO = 0.01972719 eigenvalues EBANDS = -2400.69460543 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.95593143 eV energy without entropy = -384.97565862 energy(sigma->0) = -384.96250716 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.1459817E+01 (-0.1857522E+00) number of electron 183.9999946 magnetization augmentation part 6.1944593 magnetization Broyden mixing: rms(total) = 0.43063E+00 rms(broyden)= 0.43057E+00 rms(prec ) = 0.45054E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4716 2.2641 1.0754 1.0754 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15580.72550902 -Hartree energ DENC = -21737.98772473 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 462.16952991 PAW double counting = 17380.21504422 -17235.69137939 entropy T*S EENTRO = 0.04714439 eigenvalues EBANDS = -2328.21594309 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49611407 eV energy without entropy = -383.54325846 energy(sigma->0) = -383.51182887 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5298331E+00 (-0.1591678E+00) number of electron 183.9999946 magnetization augmentation part 6.1715393 magnetization Broyden mixing: rms(total) = 0.11309E+00 rms(broyden)= 0.11292E+00 rms(prec ) = 0.13326E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3195 2.3324 1.0689 1.0689 0.8081 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15580.72550902 -Hartree energ DENC = -21822.17150497 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.23991104 PAW double counting = 19042.86653537 -18898.64491764 entropy T*S EENTRO = 0.02578136 eigenvalues EBANDS = -2247.24930071 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.96628093 eV energy without entropy = -382.99206229 energy(sigma->0) = -382.97487472 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.7138345E-01 (-0.1625703E-01) number of electron 183.9999946 magnetization augmentation part 6.1602228 magnetization Broyden mixing: rms(total) = 0.85310E-01 rms(broyden)= 0.85273E-01 rms(prec ) = 0.10187E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2493 2.2860 1.2191 0.8673 0.9370 0.9370 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15580.72550902 -Hartree energ DENC = -21842.26468358 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.82517781 PAW double counting = 19158.59798687 -19014.36337246 entropy T*S EENTRO = 0.03103659 eigenvalues EBANDS = -2227.68825733 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.89489748 eV energy without entropy = -382.92593407 energy(sigma->0) = -382.90524301 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.3350540E-01 (-0.6814397E-02) number of electron 183.9999946 magnetization augmentation part 6.1566859 magnetization Broyden mixing: rms(total) = 0.65537E-01 rms(broyden)= 0.65490E-01 rms(prec ) = 0.82320E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2618 2.2083 1.4846 1.1739 1.1739 0.9149 0.6152 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15580.72550902 -Hartree energ DENC = -21855.24833354 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.01423407 PAW double counting = 19143.96271227 -18999.67442242 entropy T*S EENTRO = 0.04339150 eigenvalues EBANDS = -2214.92618858 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.86139208 eV energy without entropy = -382.90478359 energy(sigma->0) = -382.87585592 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 390 total energy-change (2. order) : 0.1594232E-01 (-0.1245299E-01) number of electron 183.9999947 magnetization augmentation part 6.1565285 magnetization Broyden mixing: rms(total) = 0.94428E-01 rms(broyden)= 0.94222E-01 rms(prec ) = 0.10773E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1991 2.1019 2.1019 1.0739 1.0739 0.7860 0.7860 0.4699 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15580.72550902 -Hartree energ DENC = -21871.41164197 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.26934761 PAW double counting = 19132.46284027 -18988.12346693 entropy T*S EENTRO = 0.04242749 eigenvalues EBANDS = -2199.05217085 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.84544976 eV energy without entropy = -382.88787726 energy(sigma->0) = -382.85959226 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.1951927E-01 (-0.1662196E-01) number of electron 183.9999946 magnetization augmentation part 6.1577018 magnetization Broyden mixing: rms(total) = 0.41296E-01 rms(broyden)= 0.41032E-01 rms(prec ) = 0.53242E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1623 2.2793 2.2793 1.0944 1.0944 0.7740 0.7740 0.5014 0.5014 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15580.72550902 -Hartree energ DENC = -21880.91486339 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.42879989 PAW double counting = 19130.57518650 -18986.21673044 entropy T*S EENTRO = 0.04475387 eigenvalues EBANDS = -2189.71029153 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.82593049 eV energy without entropy = -382.87068436 energy(sigma->0) = -382.84084845 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.5535252E-02 (-0.1317976E-02) number of electron 183.9999946 magnetization augmentation part 6.1531182 magnetization Broyden mixing: rms(total) = 0.32574E-01 rms(broyden)= 0.32513E-01 rms(prec ) = 0.42667E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2423 2.6511 2.6511 1.1338 1.1338 0.9662 0.8725 0.8725 0.4500 0.4500 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15580.72550902 -Hartree energ DENC = -21891.35194266 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.59779317 PAW double counting = 19127.97424399 -18983.59815566 entropy T*S EENTRO = 0.04279653 eigenvalues EBANDS = -2179.45234522 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.82039524 eV energy without entropy = -382.86319177 energy(sigma->0) = -382.83466075 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) : 0.9938485E-03 (-0.1147222E-02) number of electron 183.9999947 magnetization augmentation part 6.1508496 magnetization Broyden mixing: rms(total) = 0.22180E-01 rms(broyden)= 0.22169E-01 rms(prec ) = 0.28891E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2519 3.0121 2.6013 1.1662 1.1662 1.0202 1.0202 0.9558 0.6027 0.4872 0.4872 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15580.72550902 -Hartree energ DENC = -21907.80333967 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.81951680 PAW double counting = 19109.11334137 -18964.71236050 entropy T*S EENTRO = 0.04363058 eigenvalues EBANDS = -2163.24740458 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.81940139 eV energy without entropy = -382.86303197 energy(sigma->0) = -382.83394492 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.6087512E-02 (-0.5021905E-03) number of electron 183.9999947 magnetization augmentation part 6.1506201 magnetization Broyden mixing: rms(total) = 0.14477E-01 rms(broyden)= 0.14465E-01 rms(prec ) = 0.19767E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3105 3.5331 2.5120 1.3148 1.3148 1.0540 1.0540 1.1590 0.8563 0.6128 0.5021 0.5021 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15580.72550902 -Hartree energ DENC = -21915.99511368 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.89383527 PAW double counting = 19095.19764035 -18950.78812640 entropy T*S EENTRO = 0.04414051 eigenvalues EBANDS = -2155.14507957 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.82548890 eV energy without entropy = -382.86962941 energy(sigma->0) = -382.84020240 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1171331E-01 (-0.3416701E-03) number of electron 183.9999947 magnetization augmentation part 6.1504934 magnetization Broyden mixing: rms(total) = 0.92621E-02 rms(broyden)= 0.92273E-02 rms(prec ) = 0.12522E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4076 4.4711 2.4261 2.2585 1.0117 1.0117 1.1807 1.1807 1.0514 0.6387 0.6387 0.5107 0.5107 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15580.72550902 -Hartree energ DENC = -21925.51135807 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.95968674 PAW double counting = 19081.75539562 -18937.33914862 entropy T*S EENTRO = 0.04530683 eigenvalues EBANDS = -2145.71429933 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.83720221 eV energy without entropy = -382.88250904 energy(sigma->0) = -382.85230449 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.8653060E-02 (-0.2177153E-03) number of electron 183.9999947 magnetization augmentation part 6.1506235 magnetization Broyden mixing: rms(total) = 0.83958E-02 rms(broyden)= 0.83862E-02 rms(prec ) = 0.10018E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4235 4.8907 2.5320 2.3314 1.0659 1.0659 1.1713 1.1713 1.0037 0.8533 0.8533 0.5555 0.5057 0.5057 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15580.72550902 -Hartree energ DENC = -21931.78837777 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.99571561 PAW double counting = 19075.60165712 -18931.18257565 entropy T*S EENTRO = 0.04620685 eigenvalues EBANDS = -2139.48569604 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.84585527 eV energy without entropy = -382.89206212 energy(sigma->0) = -382.86125755 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.7185350E-02 (-0.1188436E-03) number of electron 183.9999947 magnetization augmentation part 6.1504589 magnetization Broyden mixing: rms(total) = 0.53217E-02 rms(broyden)= 0.53112E-02 rms(prec ) = 0.64502E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4268 5.2558 2.5142 2.5142 1.1879 1.1879 1.1266 1.1070 1.1070 0.8385 0.8385 0.6377 0.6377 0.5108 0.5108 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15580.72550902 -Hartree energ DENC = -21934.09387123 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.99784825 PAW double counting = 19075.87373202 -18931.45515263 entropy T*S EENTRO = 0.04713518 eigenvalues EBANDS = -2137.18994683 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.85304062 eV energy without entropy = -382.90017580 energy(sigma->0) = -382.86875234 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 372 total energy-change (2. order) :-0.4256618E-02 (-0.2853693E-04) number of electron 183.9999947 magnetization augmentation part 6.1502136 magnetization Broyden mixing: rms(total) = 0.49615E-02 rms(broyden)= 0.49575E-02 rms(prec ) = 0.60129E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4319 5.5909 2.7203 2.4043 1.1651 1.1651 1.1557 1.1078 1.1078 0.9840 0.9840 0.7583 0.7583 0.5634 0.5064 0.5064 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15580.72550902 -Hartree energ DENC = -21935.27374051 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.99899064 PAW double counting = 19080.09602819 -18935.67768235 entropy T*S EENTRO = 0.04823482 eigenvalues EBANDS = -2136.01634263 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.85729724 eV energy without entropy = -382.90553205 energy(sigma->0) = -382.87337551 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 381 total energy-change (2. order) :-0.2408084E-02 (-0.1523489E-04) number of electron 183.9999947 magnetization augmentation part 6.1503897 magnetization Broyden mixing: rms(total) = 0.49706E-02 rms(broyden)= 0.49654E-02 rms(prec ) = 0.60283E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4268 5.6976 2.7185 2.3938 1.1523 1.2629 1.2629 1.1305 0.9588 0.9588 1.0119 1.0119 0.8393 0.8393 0.5075 0.5075 0.5756 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15580.72550902 -Hartree energ DENC = -21935.77938133 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.99466442 PAW double counting = 19080.61046343 -18936.19140234 entropy T*S EENTRO = 0.04932449 eigenvalues EBANDS = -2135.51058861 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.85970532 eV energy without entropy = -382.90902981 energy(sigma->0) = -382.87614682 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.8249321E-03 (-0.7684303E-05) number of electron 183.9999947 magnetization augmentation part 6.1504057 magnetization Broyden mixing: rms(total) = 0.44186E-02 rms(broyden)= 0.44172E-02 rms(prec ) = 0.53424E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3775 5.7038 2.7279 2.3953 1.4137 1.2689 1.2689 1.1933 0.9560 0.9560 1.0252 1.0252 0.8269 0.8269 0.5738 0.5074 0.5074 0.2412 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15580.72550902 -Hartree energ DENC = -21935.81302751 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.99667310 PAW double counting = 19079.70314128 -18935.28391916 entropy T*S EENTRO = 0.04850524 eigenvalues EBANDS = -2135.47746796 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.85888039 eV energy without entropy = -382.90738563 energy(sigma->0) = -382.87504880 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.7155638E-03 (-0.5158952E-05) number of electron 183.9999947 magnetization augmentation part 6.1503507 magnetization Broyden mixing: rms(total) = 0.39493E-02 rms(broyden)= 0.39485E-02 rms(prec ) = 0.48609E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4517 5.9661 2.1747 2.7948 2.4610 1.3863 1.2362 1.2362 1.1333 1.1333 0.9942 0.9942 0.5079 0.5079 0.7631 0.7631 0.5791 0.7493 0.7493 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15580.72550902 -Hartree energ DENC = -21935.91966097 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.99639791 PAW double counting = 19080.94376050 -18936.52466672 entropy T*S EENTRO = 0.04815345 eigenvalues EBANDS = -2135.37079474 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.85959595 eV energy without entropy = -382.90774940 energy(sigma->0) = -382.87564710 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 372 total energy-change (2. order) :-0.2885646E-02 (-0.2094615E-04) number of electron 183.9999947 magnetization augmentation part 6.1503471 magnetization Broyden mixing: rms(total) = 0.51184E-02 rms(broyden)= 0.51084E-02 rms(prec ) = 0.59313E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5854 7.0369 2.8688 3.3545 2.2619 2.2619 1.2907 1.2907 1.1204 1.1204 0.9375 0.9375 0.9598 0.9598 0.7357 0.7357 0.5079 0.5079 0.5896 0.6452 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15580.72550902 -Hartree energ DENC = -21936.44960108 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.99527263 PAW double counting = 19085.43955589 -18941.02049416 entropy T*S EENTRO = 0.04715917 eigenvalues EBANDS = -2134.84158867 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.86248160 eV energy without entropy = -382.90964077 energy(sigma->0) = -382.87820132 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) :-0.3771783E-02 (-0.7275089E-04) number of electron 183.9999947 magnetization augmentation part 6.1502202 magnetization Broyden mixing: rms(total) = 0.46134E-02 rms(broyden)= 0.45988E-02 rms(prec ) = 0.48381E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5462 7.0875 3.0226 3.3842 2.2850 2.2850 1.2956 1.2956 1.0677 1.0677 0.9238 0.9238 0.7999 0.7999 0.8739 0.8739 0.7964 0.5079 0.5079 0.5930 0.5325 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15580.72550902 -Hartree energ DENC = -21937.15362250 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.98863674 PAW double counting = 19088.83593822 -18944.41616534 entropy T*S EENTRO = 0.04485874 eigenvalues EBANDS = -2134.13311386 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.86625338 eV energy without entropy = -382.91111212 energy(sigma->0) = -382.88120629 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.5302078E-03 (-0.3164819E-04) number of electron 183.9999947 magnetization augmentation part 6.1500932 magnetization Broyden mixing: rms(total) = 0.57532E-02 rms(broyden)= 0.57511E-02 rms(prec ) = 0.59125E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4829 7.1053 3.0687 3.3709 2.2844 2.2844 1.2915 1.2915 1.0672 1.0672 0.9352 0.9352 0.8014 0.8014 0.8401 0.8401 0.8307 0.5876 0.5080 0.5080 0.4322 0.2903 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15580.72550902 -Hartree energ DENC = -21937.22293134 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.98862210 PAW double counting = 19088.54196845 -18944.12227658 entropy T*S EENTRO = 0.04427496 eigenvalues EBANDS = -2134.06365579 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.86678359 eV energy without entropy = -382.91105855 energy(sigma->0) = -382.88154191 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.3429809E-04 (-0.2155452E-05) number of electron 183.9999947 magnetization augmentation part 6.1501160 magnetization Broyden mixing: rms(total) = 0.60000E-02 rms(broyden)= 0.59998E-02 rms(prec ) = 0.61520E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4621 7.1452 2.9474 3.4719 2.3422 2.3422 0.6942 1.2363 1.2363 1.1420 1.1420 0.9479 0.9479 0.9659 0.7751 0.7751 0.7601 0.7601 0.5942 0.5085 0.5085 0.4618 0.4618 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15580.72550902 -Hartree energ DENC = -21937.23862738 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.98870999 PAW double counting = 19088.36882766 -18943.94911860 entropy T*S EENTRO = 0.04414151 eigenvalues EBANDS = -2134.04796568 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.86681788 eV energy without entropy = -382.91095939 energy(sigma->0) = -382.88153172 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) : 0.1207676E-04 (-0.4616823E-06) number of electron 183.9999947 magnetization augmentation part 6.1500943 magnetization Broyden mixing: rms(total) = 0.69631E-02 rms(broyden)= 0.69629E-02 rms(prec ) = 0.71243E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5654 7.3802 3.4404 3.5395 2.1453 2.1453 1.7922 1.7922 1.3577 1.3577 1.2517 1.2517 0.9654 0.9654 0.9230 0.9230 0.7911 0.7911 0.5794 0.5078 0.5078 0.5601 0.5601 0.4764 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15580.72550902 -Hartree energ DENC = -21937.23686144 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.98847849 PAW double counting = 19088.86122480 -18944.44150871 entropy T*S EENTRO = 0.04438683 eigenvalues EBANDS = -2134.04974039 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.86680581 eV energy without entropy = -382.91119264 energy(sigma->0) = -382.88160142 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.2518903E-02 (-0.4746143E-04) number of electron 183.9999947 magnetization augmentation part 6.1501393 magnetization Broyden mixing: rms(total) = 0.31259E-02 rms(broyden)= 0.30967E-02 rms(prec ) = 0.33537E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5665 7.6762 3.4988 3.6360 2.2986 2.2986 2.0781 2.0781 1.2752 1.2752 1.1437 1.1437 0.9727 0.9727 0.8761 0.8761 0.8022 0.8022 0.7574 0.5344 0.5344 0.5077 0.5077 0.5772 0.4738 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15580.72550902 -Hartree energ DENC = -21937.53144599 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.98562096 PAW double counting = 19085.86973158 -18941.45056687 entropy T*S EENTRO = 0.04184421 eigenvalues EBANDS = -2133.75172323 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.86932471 eV energy without entropy = -382.91116892 energy(sigma->0) = -382.88327278 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.3375867E-03 (-0.4227474E-04) number of electron 183.9999947 magnetization augmentation part 6.1500517 magnetization Broyden mixing: rms(total) = 0.31540E-02 rms(broyden)= 0.31524E-02 rms(prec ) = 0.33080E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5068 7.6629 3.5089 3.6422 2.3129 2.3129 2.0586 2.0586 1.2630 1.2630 1.1423 1.1423 0.9708 0.9708 0.8888 0.8888 0.7999 0.7999 0.7546 0.5779 0.5077 0.5077 0.5289 0.5289 0.4677 0.1108 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15580.72550902 -Hartree energ DENC = -21937.61629038 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.98564425 PAW double counting = 19085.84920440 -18941.42996307 entropy T*S EENTRO = 0.04131046 eigenvalues EBANDS = -2133.66678258 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.86966230 eV energy without entropy = -382.91097276 energy(sigma->0) = -382.88343245 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.5186786E-05 (-0.3574085E-05) number of electron 183.9999947 magnetization augmentation part 6.1500517 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15580.72550902 -Hartree energ DENC = -21937.61436148 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.98562919 PAW double counting = 19085.83235664 -18941.41312054 entropy T*S EENTRO = 0.04135646 eigenvalues EBANDS = -2133.66874237 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.86966748 eV energy without entropy = -382.91102394 energy(sigma->0) = -382.88345297 -------------------------------------------------------------------------------------------------------- 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 -57.5184 2 -57.3547 3 -57.9239 4 -57.6555 5 -57.4808 6 -58.0791 7 -92.9795 8 -93.4689 9 -92.9335 10 -92.6613 11 -92.6828 12 -93.2151 13 -93.6228 14 -93.1575 15 -92.7784 16 -92.8403 17 -79.2947 18 -79.6052 19 -80.3806 20 -80.1958 21 -79.7274 22 -79.8841 23 -80.5689 24 -80.3176 25 -71.8707 26 -72.1517 27 -72.1269 28 -71.9389 29 -72.3806 30 -72.1982 31 -41.6401 32 -41.5445 33 -43.3476 34 -41.1521 35 -41.1057 36 -41.2133 37 -41.7234 38 -41.7588 39 -41.6905 40 -44.7071 41 -44.6457 42 -39.6387 43 -39.6871 44 -39.6946 45 -39.5428 46 -39.6667 47 -39.7650 48 -42.8722 49 -42.8967 50 -42.9879 51 -42.8269 52 -41.8673 53 -41.8080 54 -43.7268 55 -41.5173 56 -41.6296 57 -41.6192 58 -41.8685 59 -41.8930 60 -41.8403 61 -44.8899 62 -44.7758 63 -39.9516 64 -39.8799 65 -39.8085 66 -39.8104 67 -39.7433 68 -39.8554 69 -43.1058 70 -43.1113 71 -42.9334 72 -42.9503 E-fermi : -5.1042 XC(G=0): -1.0551 alpha+bet : -0.5867 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.1303 2.00000 2 -24.9564 2.00000 3 -24.5735 2.00000 4 -24.4001 2.00000 5 -24.3105 2.00000 6 -23.9842 2.00000 7 -23.7783 2.00000 8 -23.4497 2.00000 9 -20.6730 2.00000 10 -20.5896 2.00000 11 -20.3411 2.00000 12 -20.3134 2.00000 13 -19.5662 2.00000 14 -19.4498 2.00000 15 -17.4095 2.00000 16 -17.1763 2.00000 17 -16.9477 2.00000 18 -16.6396 2.00000 19 -16.5320 2.00000 20 -16.2100 2.00000 21 -13.7857 2.00000 22 -13.5328 2.00000 23 -13.4422 2.00000 24 -13.1464 2.00000 25 -12.7975 2.00000 26 -12.7609 2.00000 27 -12.6215 2.00000 28 -12.4580 2.00000 29 -12.3288 2.00000 30 -12.0327 2.00000 31 -11.7904 2.00000 32 -11.5338 2.00000 33 -11.5092 2.00000 34 -11.3480 2.00000 35 -11.3031 2.00000 36 -11.2218 2.00000 37 -10.6213 2.00000 38 -10.4864 2.00000 39 -10.3540 2.00000 40 -10.1451 2.00000 41 -10.1205 2.00000 42 -9.9296 2.00000 43 -9.8716 2.00000 44 -9.7552 2.00000 45 -9.7355 2.00000 46 -9.6951 2.00000 47 -9.6403 2.00000 48 -9.5309 2.00000 49 -9.4733 2.00000 50 -9.4089 2.00000 51 -9.3465 2.00000 52 -9.2879 2.00000 53 -9.1350 2.00000 54 -9.0375 2.00000 55 -9.0109 2.00000 56 -8.9060 2.00000 57 -8.8432 2.00000 58 -8.7195 2.00000 59 -8.6235 2.00000 60 -8.5756 2.00000 61 -8.5081 2.00000 62 -8.3795 2.00000 63 -8.2240 2.00000 64 -8.2063 2.00000 65 -8.1248 2.00000 66 -7.9978 2.00000 67 -7.9350 2.00000 68 -7.8355 2.00000 69 -7.8141 2.00000 70 -7.7372 2.00000 71 -7.5591 2.00000 72 -7.5209 2.00000 73 -7.4077 2.00000 74 -7.3089 2.00000 75 -7.2493 2.00000 76 -7.1255 2.00000 77 -7.0046 2.00000 78 -6.9630 2.00000 79 -6.9424 2.00000 80 -6.8675 2.00000 81 -6.7662 2.00000 82 -6.7122 2.00000 83 -6.6426 2.00000 84 -6.4620 2.00000 85 -6.1234 2.00000 86 -6.0794 2.00000 87 -5.8537 2.00000 88 -5.7771 2.00002 89 -5.5353 2.00938 90 -5.3467 2.07087 91 -5.2833 2.02131 92 -5.2383 1.89842 93 -0.8466 -0.00000 94 -0.7142 -0.00000 95 -0.4293 -0.00000 96 -0.2405 -0.00000 97 -0.1724 -0.00000 98 -0.1108 -0.00000 99 0.0012 -0.00000 100 0.0356 -0.00000 101 0.1870 -0.00000 102 0.2348 0.00000 103 0.2617 0.00000 104 0.3406 0.00000 105 0.3755 0.00000 106 0.4241 0.00000 107 0.4925 0.00000 108 0.5375 0.00000 109 0.5922 0.00000 110 0.6101 0.00000 111 0.6320 0.00000 112 0.6525 0.00000 113 0.7083 0.00000 114 0.7235 0.00000 115 0.7510 0.00000 116 0.7656 0.00000 117 0.7891 0.00000 118 0.8280 0.00000 119 0.8367 0.00000 120 0.8837 0.00000 121 0.8911 0.00000 122 0.9107 0.00000 123 0.9804 0.00000 124 1.0037 0.00000 125 1.0381 0.00000 126 1.0531 0.00000 127 1.0931 0.00000 128 1.1162 0.00000 129 1.1197 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 10.176 13.531 0.001 0.003 -0.001 -0.004 -0.010 0.004 13.531 17.992 0.002 0.004 -0.002 -0.006 -0.014 0.005 0.001 0.002 -4.313 0.001 -0.003 8.439 -0.003 0.005 0.003 0.004 0.001 -4.310 0.001 -0.003 8.435 -0.002 -0.001 -0.002 -0.003 0.001 -4.306 0.005 -0.002 8.428 -0.004 -0.006 8.439 -0.003 0.005 -18.649 0.005 -0.010 -0.010 -0.014 -0.003 8.435 -0.002 0.005 -18.640 0.003 0.004 0.005 0.005 -0.002 8.428 -0.010 0.003 -18.627 total augmentation occupancy for first ion, spin component: 1 7.243 -3.068 0.099 0.203 -0.037 0.015 0.031 -0.006 -3.068 1.327 -0.075 -0.160 0.036 -0.008 -0.018 0.004 0.099 -0.075 1.590 -0.000 -0.005 0.137 -0.003 0.005 0.203 -0.160 -0.000 1.586 0.001 -0.003 0.131 -0.002 -0.037 0.036 -0.005 0.001 1.601 0.005 -0.002 0.124 0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001 0.031 -0.018 -0.003 0.131 -0.002 -0.000 0.011 -0.000 -0.006 0.004 0.005 -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 4745.88642 4846.32164 5988.50483 732.69774 -488.50006 1164.48871 Hartree 6699.46513 6968.99989 8269.15612 640.66258 -414.38427 1125.49973 E(xc) -724.35613 -724.91707 -724.67222 0.19701 -0.30141 0.00228 Local -13434.10431-13803.98217-16228.76234 -1368.31452 881.43482 -2294.33382 n-local -66.54564 -61.45797 -63.86656 -0.57756 -0.16925 -2.08445 augment 10.87501 10.06115 10.00427 -0.31392 1.42848 0.03432 Kinetic 2751.83692 2743.65771 2726.84241 -1.67416 21.08636 9.12090 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -4.1798420 -8.5540637 -10.0307358 2.6771667 0.5946629 2.7276737 in kB -0.7440942 -1.5227919 -1.7856686 0.4765884 0.1058617 0.4855797 external PRESSURE = -1.3508516 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 9000.00 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.106E+03 -.310E+02 -.107E+03 -.105E+03 0.296E+02 0.103E+03 -.122E+01 0.139E+01 0.329E+01 0.426E-02 -.122E-02 0.750E-03 0.656E+02 0.184E+03 0.286E+02 -.653E+02 -.181E+03 -.283E+02 -.322E+00 -.307E+01 -.273E+00 0.429E-02 0.282E-02 0.155E-02 0.160E+03 0.112E+03 0.251E+02 -.159E+03 -.109E+03 -.248E+02 -.167E+01 -.260E+01 -.248E+00 0.289E-02 0.122E-04 0.299E-03 -.149E+03 -.358E+02 -.104E+03 0.147E+03 0.365E+02 0.101E+03 0.233E+01 -.732E+00 0.239E+01 -.378E-02 0.997E-03 -.212E-02 0.437E+02 -.859E+02 -.123E+03 -.403E+02 0.864E+02 0.123E+03 -.292E+01 -.685E+00 0.147E+00 -.699E-02 0.348E-03 -.451E-02 0.493E+02 -.156E+03 -.624E+02 -.472E+02 0.154E+03 0.613E+02 -.212E+01 0.165E+01 0.119E+01 -.186E-02 -.117E-02 -.164E-03 0.935E+02 0.557E+02 0.399E+00 -.955E+02 -.574E+02 -.184E+01 0.198E+01 0.170E+01 0.140E+01 0.503E-02 -.848E-03 0.111E-02 0.124E+03 0.231E+02 -.213E+02 -.124E+03 -.260E+02 0.230E+02 0.849E-01 0.286E+01 -.170E+01 0.254E-02 -.310E-03 0.993E-03 -.518E+01 -.161E+03 0.247E+02 0.662E+01 0.163E+03 -.262E+02 -.150E+01 -.226E+01 0.148E+01 0.850E-02 -.102E-01 0.583E-02 -.295E+02 0.109E+03 0.761E+02 0.309E+02 -.108E+03 -.772E+02 -.183E+01 -.127E+01 0.744E+00 -.121E-01 0.423E-02 0.395E-02 0.292E+02 0.167E+03 -.850E+02 -.295E+02 -.169E+03 0.859E+02 0.269E+00 0.191E+01 -.962E+00 -.362E-02 0.151E-01 0.224E-02 -.685E+02 -.556E+02 -.421E+02 0.669E+02 0.593E+02 0.441E+02 0.147E+01 -.365E+01 -.162E+01 -.438E-02 0.261E-02 -.345E-02 -.461E+02 -.963E+02 -.532E+02 0.445E+02 0.958E+02 0.560E+02 0.161E+01 0.504E+00 -.273E+01 -.209E-02 -.138E-03 0.119E-03 -.223E+03 0.107E+03 0.529E+02 0.225E+03 -.109E+03 -.544E+02 -.200E+01 0.216E+01 0.145E+01 0.278E-02 0.508E-02 -.120E-01 0.425E+02 0.111E+03 0.948E+02 -.443E+02 -.112E+03 -.965E+02 0.181E+01 0.452E+00 0.174E+01 -.221E-02 -.255E-02 -.456E-02 0.565E+02 0.123E+03 -.107E+03 -.583E+02 -.123E+03 0.109E+03 0.163E+01 -.482E-02 -.202E+01 -.302E-01 -.404E-02 -.209E-01 -.726E+02 -.645E+02 0.265E+03 0.109E+03 0.617E+02 -.275E+03 -.360E+02 0.277E+01 0.104E+02 0.622E-02 -.261E-02 0.266E-02 0.945E+02 -.565E+02 -.106E+03 -.101E+03 0.536E+02 0.124E+03 0.653E+01 0.295E+01 -.179E+02 0.178E-01 -.617E-02 0.806E-02 0.745E+02 -.112E+03 0.244E+03 -.407E+02 0.103E+03 -.242E+03 -.338E+02 0.857E+01 -.177E+01 0.499E-02 -.197E-02 -.892E-03 0.244E+03 -.228E+03 -.518E+02 -.228E+03 0.261E+03 0.432E+02 -.159E+02 -.332E+02 0.861E+01 0.349E-02 0.666E-03 0.140E-02 -.458E+02 0.105E+02 0.303E+03 0.288E+02 -.392E+02 -.320E+03 0.169E+02 0.287E+02 0.175E+02 -.652E-02 0.453E-03 -.199E-02 -.234E+03 0.493E+02 -.780E+02 0.238E+03 -.484E+02 0.922E+02 -.369E+01 -.734E+00 -.142E+02 -.312E-02 0.180E-01 -.132E-01 -.933E+02 -.125E+03 0.256E+03 0.827E+02 0.917E+02 -.262E+03 0.106E+02 0.329E+02 0.560E+01 -.368E-02 -.205E-02 -.101E-02 -.318E+03 -.178E+03 -.260E+02 0.345E+03 0.164E+03 0.279E+01 -.266E+02 0.141E+02 0.232E+02 -.178E-02 -.737E-03 -.881E-03 0.177E+02 0.584E+02 -.166E+02 -.180E+02 -.598E+02 0.175E+02 0.545E+00 0.143E+01 -.122E+01 0.113E-02 0.468E-02 0.640E-02 0.107E+03 0.415E+02 -.210E+03 -.106E+03 -.564E+02 0.214E+03 -.112E+01 0.149E+02 -.309E+01 0.240E-02 -.254E-02 -.669E-02 0.524E+02 -.133E+03 0.101E+03 -.696E+02 0.136E+03 -.110E+03 0.168E+02 -.260E+01 0.103E+02 -.175E-01 -.117E-01 0.261E-04 -.601E+02 0.141E+03 0.193E+01 0.589E+02 -.141E+03 -.160E+01 0.123E+01 0.811E+00 -.156E+00 -.104E-01 -.251E-02 -.382E-01 -.834E+02 0.848E+02 -.218E+03 0.704E+02 -.901E+02 0.223E+03 0.131E+02 0.520E+01 -.531E+01 0.216E-01 0.118E-01 0.129E-01 -.805E+02 0.189E+03 0.104E+03 0.666E+02 -.191E+03 -.110E+03 0.139E+02 0.132E+01 0.604E+01 -.130E-01 0.591E-02 -.152E-02 0.458E+02 0.278E+02 -.720E+02 -.475E+02 -.305E+02 0.762E+02 0.162E+01 0.269E+01 -.421E+01 0.109E-02 -.340E-04 0.225E-03 0.111E+02 -.739E+02 -.428E+02 -.100E+02 0.787E+02 0.446E+02 -.114E+01 -.484E+01 -.178E+01 0.862E-03 -.610E-03 0.242E-03 0.473E+02 -.465E+02 0.778E+02 -.535E+02 0.498E+02 -.818E+02 0.614E+01 -.337E+01 0.394E+01 0.135E-02 -.658E-03 0.333E-03 0.286E+02 0.636E+02 -.495E+02 -.293E+02 -.659E+02 0.543E+02 0.716E+00 0.229E+01 -.481E+01 0.116E-02 0.920E-03 0.107E-03 -.339E+02 0.605E+02 0.343E+02 0.386E+02 -.624E+02 -.362E+02 -.466E+01 0.190E+01 0.197E+01 0.487E-03 0.106E-02 0.661E-03 0.512E+02 0.585E+02 0.414E+02 -.551E+02 -.602E+02 -.446E+02 0.386E+01 0.172E+01 0.327E+01 0.102E-02 0.500E-03 0.253E-03 0.733E+02 0.143E+02 0.469E+02 -.772E+02 -.138E+02 -.505E+02 0.388E+01 -.553E+00 0.367E+01 0.561E-03 -.627E-04 -.444E-04 0.581E+02 0.406E+02 -.475E+02 -.604E+02 -.423E+02 0.520E+02 0.227E+01 0.179E+01 -.450E+01 0.522E-03 0.220E-04 0.178E-03 0.451E+01 0.678E+02 0.278E+02 -.126E+01 -.717E+02 -.295E+02 -.326E+01 0.393E+01 0.175E+01 0.748E-03 0.107E-03 -.273E-04 0.659E+02 -.600E+02 0.935E+02 -.705E+02 0.640E+02 -.992E+02 0.458E+01 -.399E+01 0.567E+01 0.456E-03 -.756E-04 -.583E-03 0.115E+03 0.314E+00 -.451E+02 -.122E+03 -.219E+01 0.485E+02 0.736E+01 0.187E+01 -.337E+01 0.750E-03 0.239E-03 0.174E-03 -.679E+01 -.346E+02 0.506E+02 0.780E+01 0.355E+02 -.535E+02 -.108E+01 -.871E+00 0.290E+01 0.788E-03 -.210E-02 0.223E-02 0.122E+02 -.634E+02 -.286E+02 -.123E+02 0.659E+02 0.305E+02 0.476E-01 -.243E+01 -.191E+01 0.879E-03 -.344E-02 -.168E-04 -.481E+01 0.387E+02 -.992E+01 0.627E+01 -.404E+02 0.114E+02 -.150E+01 0.197E+01 -.163E+01 -.383E-02 0.258E-02 -.351E-03 -.208E+01 0.252E+02 0.592E+02 0.218E+01 -.261E+02 -.620E+02 -.256E+00 0.749E+00 0.291E+01 -.188E-02 0.172E-02 0.275E-02 0.291E+02 0.609E+02 -.239E+01 -.312E+02 -.631E+02 0.112E+01 0.195E+01 0.205E+01 0.130E+01 0.106E-02 0.371E-02 0.116E-02 -.128E+02 0.447E+02 -.345E+02 0.153E+02 -.462E+02 0.357E+02 -.250E+01 0.143E+01 -.121E+01 -.229E-02 0.341E-02 -.115E-02 0.884E+02 -.190E+02 -.270E+02 -.952E+02 0.212E+02 0.258E+02 0.677E+01 -.223E+01 0.116E+01 0.746E-02 -.235E-02 0.339E-03 -.171E+02 -.432E+02 -.804E+02 0.205E+02 0.475E+02 0.852E+02 -.342E+01 -.422E+01 -.474E+01 -.311E-02 -.430E-02 -.562E-02 -.415E+02 -.340E+02 0.642E+02 0.482E+02 0.361E+02 -.686E+02 -.623E+01 -.181E+01 0.382E+01 -.284E-02 -.147E-02 0.866E-03 0.151E+02 -.572E+02 -.610E+02 -.148E+02 0.603E+02 0.670E+02 -.457E+00 -.308E+01 -.632E+01 -.203E-02 -.271E-02 -.145E-02 -.219E+02 -.114E+02 -.866E+02 0.212E+02 0.114E+02 0.919E+02 0.878E+00 0.216E-01 -.523E+01 -.748E-03 0.260E-03 -.126E-03 -.973E+02 0.161E+02 -.734E+01 0.103E+03 -.178E+02 0.654E+01 -.497E+01 0.194E+01 0.880E+00 -.805E-03 0.294E-03 -.374E-03 -.388E+02 -.632E+02 0.787E+02 0.418E+02 0.700E+02 -.819E+02 -.303E+01 -.676E+01 0.313E+01 -.109E-02 -.754E-03 -.129E-03 0.108E+02 -.769E+01 -.867E+02 -.109E+02 0.683E+01 0.923E+02 0.433E+00 0.108E+01 -.537E+01 -.164E-02 0.287E-03 -.310E-03 0.240E+02 0.293E+02 -.161E+01 -.269E+02 -.341E+02 -.794E+00 0.234E+01 0.457E+01 0.242E+01 -.252E-02 0.266E-03 -.948E-03 0.387E+02 -.704E+02 -.884E+01 -.414E+02 0.749E+02 0.759E+01 0.258E+01 -.455E+01 0.136E+01 -.104E-02 -.838E-03 -.595E-03 0.103E+02 -.831E+02 0.142E+02 -.104E+02 0.880E+02 -.163E+02 0.173E+00 -.493E+01 0.213E+01 -.486E-03 -.104E-02 0.394E-03 0.308E+01 -.371E+02 -.737E+02 -.284E+01 0.377E+02 0.790E+02 -.222E+00 -.569E+00 -.533E+01 -.515E-03 -.208E-03 -.438E-03 0.611E+02 -.174E+02 0.292E-01 -.658E+02 0.151E+02 -.114E+01 0.476E+01 0.231E+01 0.110E+01 0.239E-03 -.325E-04 0.106E-03 -.366E+02 -.899E+02 0.875E+02 0.386E+02 0.962E+02 -.926E+02 -.203E+01 -.629E+01 0.505E+01 -.417E-03 -.263E-03 -.468E-03 -.386E+02 -.909E+02 -.714E+02 0.389E+02 0.970E+02 0.772E+02 -.319E+00 -.604E+01 -.574E+01 -.194E-03 -.616E-03 -.436E-03 -.496E+02 0.156E+02 0.526E+02 0.503E+02 -.158E+02 -.556E+02 -.719E+00 0.141E+00 0.300E+01 -.273E-03 0.845E-03 -.106E-02 -.744E+02 0.263E+02 -.192E+02 0.769E+02 -.272E+02 0.210E+02 -.245E+01 0.822E+00 -.172E+01 0.253E-02 0.620E-03 -.164E-02 0.351E+02 0.483E+02 0.184E+01 -.377E+02 -.496E+02 -.850E+00 0.263E+01 0.134E+01 -.980E+00 -.749E-03 0.184E-03 -.602E-03 0.428E+01 0.370E+01 0.556E+02 -.483E+01 -.189E+01 -.581E+02 0.547E+00 -.179E+01 0.250E+01 -.680E-03 0.259E-03 -.648E-04 0.293E+02 0.332E+00 -.333E+02 -.315E+02 0.166E+01 0.336E+02 0.233E+01 -.202E+01 -.210E+00 -.784E-02 0.316E-02 -.273E-02 0.154E+02 0.606E+02 -.261E+02 -.165E+02 -.634E+02 0.265E+02 0.112E+01 0.286E+01 -.375E+00 -.509E-02 -.435E-02 -.166E-02 -.312E+02 -.573E+02 -.572E+02 0.325E+02 0.643E+02 0.589E+02 -.127E+01 -.693E+01 -.170E+01 0.394E-02 0.177E-01 0.582E-02 -.785E+02 0.584E+02 -.462E+02 0.843E+02 -.627E+02 0.478E+02 -.572E+01 0.420E+01 -.153E+01 0.149E-01 -.903E-02 0.539E-02 -.720E+02 0.126E+02 0.655E+02 0.771E+02 -.111E+02 -.702E+02 -.513E+01 -.154E+01 0.476E+01 -.330E-02 0.235E-03 0.171E-02 -.366E+02 0.845E+02 -.325E+02 0.385E+02 -.898E+02 0.368E+02 -.194E+01 0.537E+01 -.430E+01 -.217E-02 0.255E-02 -.186E-02 ----------------------------------------------------------------------------------------------- 0.352E+02 -.537E+02 -.338E+02 0.426E-13 -.156E-12 -.377E-12 -.352E+02 0.537E+02 0.339E+02 -.401E-01 0.278E-01 -.635E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.71390 10.50563 5.10181 -0.016688 0.005293 -0.002865 8.27365 7.90234 4.37015 -0.000070 -0.002593 0.001309 4.36720 9.08085 3.62088 -0.000774 0.003431 -0.003136 19.15588 12.83531 7.08813 0.076289 -0.121127 -0.057633 16.35926 11.70450 7.26025 0.497456 -0.112192 -0.124883 17.59430 15.55086 7.08530 -0.001970 0.000723 0.004527 8.33266 9.76695 4.47564 -0.054055 -0.024215 -0.035608 5.31412 10.67508 3.88763 -0.008742 0.009770 -0.002766 11.06847 10.75530 5.60989 -0.057528 -0.129435 0.032648 13.68572 9.44613 5.56339 -0.418400 -0.675683 -0.336936 11.49579 8.39540 7.49305 -0.002533 0.071797 -0.038619 18.00044 11.56126 6.39980 -0.175350 -0.024905 0.412389 19.02715 14.55216 6.41085 0.102792 0.037241 0.019459 18.81976 8.47349 6.31362 0.010699 -0.034823 -0.022445 16.87069 6.45241 5.25908 0.046702 -0.123781 -0.017534 16.71996 7.36844 8.18802 -0.112803 0.005810 -0.161807 8.70925 10.42615 3.00694 -0.001709 -0.010167 -0.010469 9.52379 10.17562 5.54111 -0.062199 0.072569 0.033345 6.04854 11.19522 2.47412 -0.003788 0.008706 0.003690 4.25232 11.89670 4.29189 -0.003699 -0.006654 0.003309 17.81685 11.70735 4.75925 -0.049975 -0.015968 0.106566 18.51343 10.03191 6.72863 0.126131 0.180655 0.007818 18.89388 14.32633 4.75658 0.005649 0.004776 -0.015324 20.45146 15.37784 6.64799 0.049729 0.112212 -0.048837 12.07847 9.47497 6.24520 0.238353 0.026323 -0.247152 10.63035 9.16578 8.76811 0.001188 -0.084621 0.011957 14.13661 11.09272 5.49858 -0.467097 0.362111 0.662837 17.45620 7.43792 6.58822 0.028271 0.042185 0.134647 17.78115 7.74565 9.48662 0.020572 -0.018528 0.011672 17.92028 5.19853 4.69806 -0.021321 0.024510 0.002228 6.36615 9.93331 5.97920 0.000185 0.001053 -0.002562 6.94990 11.52222 5.46459 0.000562 -0.004928 -0.005975 7.94415 10.82986 2.54647 -0.006939 0.002107 -0.007637 8.11873 7.44210 5.35760 -0.002384 -0.001598 0.001499 9.22505 7.52115 3.96870 -0.001385 0.000368 0.002212 7.47035 7.56040 3.69966 0.000352 0.001560 0.000810 3.57159 9.20497 2.87024 0.000473 0.001055 -0.001182 3.90127 8.72650 4.55396 -0.001502 0.002918 -0.000853 5.03923 8.28452 3.26703 -0.002317 -0.004749 -0.001468 5.49281 11.65455 1.82498 -0.005414 0.002602 0.001717 3.40120 11.64928 4.68347 -0.000219 -0.010240 0.003975 11.55821 11.14626 4.26442 -0.064752 -0.002123 -0.048805 11.04444 11.92565 6.53267 0.005677 0.039633 0.008911 14.46320 8.45173 6.39083 -0.045586 0.241230 -0.149529 13.80419 9.04962 4.11844 -0.153213 -0.195773 0.130107 10.55909 7.41777 6.88248 -0.079049 -0.109976 0.029957 12.69182 7.72187 8.07065 -0.002593 -0.019821 0.016090 9.68288 9.49254 8.59974 -0.044294 0.029555 0.014146 11.11295 9.77208 9.42563 0.002632 0.034783 0.031081 14.97826 11.32402 5.00016 0.483988 0.216714 -0.614358 14.21174 11.53119 6.42250 -0.239010 0.022308 -0.322899 18.97092 12.83786 8.17436 0.154298 0.038661 0.035131 20.16580 12.45135 6.90425 0.358604 0.146070 0.078918 18.19359 12.53889 4.40153 -0.041060 0.046597 -0.010088 16.29119 11.50515 8.33159 0.326568 0.222912 0.241590 15.90538 10.84153 6.78756 -0.566070 -0.251350 0.014713 15.82623 12.62187 6.98182 -0.077706 -0.012284 0.110439 17.57163 16.55994 6.64444 0.005209 -0.011497 -0.001532 17.65506 15.66331 8.17935 0.011050 -0.005924 -0.004027 16.63101 15.07056 6.85811 -0.002161 -0.009195 -0.005707 19.13148 15.07524 4.18798 -0.002019 0.014621 -0.040052 20.45969 16.07489 7.31971 0.017963 0.059514 0.023660 19.16206 8.38063 4.86315 0.013514 -0.026080 -0.026566 19.99343 8.07457 7.13782 0.042504 -0.046968 0.018206 15.61797 5.81303 5.75216 -0.004306 0.000454 0.010318 16.62472 7.31068 4.06847 -0.003702 0.027157 -0.016898 15.61015 8.35957 8.29734 0.060392 -0.023901 0.068129 16.19949 5.98185 8.36071 0.017339 -0.009920 0.023607 17.96911 8.71694 9.71427 0.015621 0.052114 0.037506 18.58744 7.16449 9.68902 0.107878 -0.048429 0.044677 18.65911 5.42110 4.03444 -0.015922 -0.008848 0.016706 18.20615 4.44223 5.31682 -0.008336 0.016196 -0.026357 ----------------------------------------------------------------------------------- total drift: -0.012416 -0.002672 -0.027035 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -382.8696674844 eV energy without entropy= -382.9110239416 energy(sigma->0) = -382.88345297 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.504 0.017 2.194 3 0.672 1.504 0.017 2.193 4 0.674 1.510 0.014 2.197 5 0.675 1.528 0.018 2.222 6 0.671 1.504 0.017 2.193 7 0.667 0.961 0.335 1.964 8 0.672 0.958 0.317 1.948 9 0.679 0.961 0.266 1.907 10 0.682 0.992 0.241 1.916 11 0.680 0.986 0.238 1.904 12 0.667 0.972 0.344 1.984 13 0.673 0.964 0.321 1.958 14 0.674 0.969 0.277 1.919 15 0.679 0.980 0.236 1.896 16 0.681 0.981 0.236 1.898 17 1.244 2.950 0.010 4.204 18 1.236 2.972 0.005 4.214 19 1.242 2.953 0.010 4.205 20 1.245 2.944 0.010 4.199 21 1.244 2.947 0.010 4.201 22 1.234 2.981 0.004 4.219 23 1.242 2.953 0.010 4.205 24 1.245 2.946 0.011 4.202 25 0.974 2.196 0.006 3.176 26 0.963 2.237 0.014 3.214 27 0.979 2.234 0.016 3.229 28 0.974 2.196 0.006 3.176 29 0.963 2.242 0.014 3.219 30 0.963 2.233 0.014 3.210 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 33 0.148 0.006 0.000 0.155 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 0.151 0.001 0.000 0.151 46 0.153 0.001 0.000 0.153 47 0.152 0.001 0.000 0.152 48 0.161 0.004 0.000 0.165 49 0.161 0.004 0.000 0.166 50 0.164 0.004 0.000 0.169 51 0.161 0.004 0.000 0.165 52 0.159 0.002 0.000 0.162 53 0.160 0.002 0.000 0.162 54 0.148 0.006 0.000 0.154 55 0.162 0.002 0.000 0.165 56 0.166 0.003 0.000 0.168 57 0.163 0.002 0.000 0.165 58 0.161 0.002 0.000 0.163 59 0.161 0.002 0.000 0.163 60 0.161 0.002 0.000 0.163 61 0.154 0.006 0.000 0.160 62 0.155 0.006 0.000 0.161 63 0.152 0.001 0.000 0.153 64 0.153 0.001 0.000 0.153 65 0.152 0.001 0.000 0.152 66 0.152 0.001 0.000 0.152 67 0.152 0.001 0.000 0.153 68 0.152 0.001 0.000 0.152 69 0.161 0.004 0.000 0.166 70 0.162 0.004 0.000 0.166 71 0.161 0.004 0.000 0.165 72 0.161 0.004 0.000 0.165 -------------------------------------------------- tot 33.14 55.86 3.06 92.06 total amount of memory used by VASP MPI-rank0 563044. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 8012. 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): 715.200 User time (sec): 645.896 System time (sec): 69.304 Elapsed time (sec): 718.108 Maximum memory used (kb): 1306672. Average memory used (kb): N/A Minor page faults: 417533 Major page faults: 0 Voluntary context switches: 12667