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 00:32:36 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 0.216 0.527 0.327- 31 1.10 32 1.10 8 1.86 7 1.89 2 0.268 0.397 0.278- 34 1.10 35 1.10 36 1.10 7 1.87 3 0.137 0.456 0.228- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.645 0.639 0.486- 53 1.10 52 1.10 13 1.86 12 1.88 5 0.549 0.582 0.489- 56 1.09 55 1.10 57 1.10 12 1.86 6 0.595 0.776 0.486- 60 1.10 58 1.10 59 1.10 13 1.87 7 0.269 0.490 0.285- 17 1.65 18 1.65 2 1.87 1 1.89 8 0.169 0.535 0.246- 20 1.67 19 1.68 1 1.86 3 1.87 9 0.361 0.539 0.361- 42 1.49 43 1.49 18 1.65 25 1.75 10 0.449 0.474 0.361- 45 1.48 44 1.50 27 1.73 25 1.74 11 0.375 0.422 0.486- 47 1.49 46 1.49 26 1.72 25 1.76 12 0.606 0.575 0.438- 22 1.65 21 1.66 5 1.86 4 1.88 13 0.642 0.726 0.441- 24 1.67 23 1.68 4 1.86 6 1.87 14 0.635 0.423 0.434- 64 1.49 63 1.50 22 1.64 28 1.73 15 0.571 0.321 0.364- 65 1.49 66 1.49 30 1.73 28 1.75 16 0.565 0.367 0.559- 67 1.49 68 1.49 29 1.72 28 1.76 17 0.282 0.523 0.187- 33 0.98 7 1.65 18 0.309 0.510 0.356- 9 1.65 7 1.65 19 0.193 0.561 0.152- 40 0.97 8 1.68 20 0.133 0.596 0.273- 41 0.97 8 1.67 21 0.603 0.584 0.329- 54 0.98 12 1.66 22 0.625 0.500 0.462- 14 1.64 12 1.65 23 0.638 0.715 0.331- 61 0.97 13 1.68 24 0.690 0.767 0.457- 62 0.97 13 1.67 25 0.396 0.476 0.403- 10 1.74 9 1.75 11 1.76 26 0.346 0.460 0.571- 48 1.02 49 1.02 11 1.72 27 0.470 0.555 0.365- 51 1.01 50 1.02 10 1.73 28 0.590 0.370 0.453- 14 1.73 15 1.75 16 1.76 29 0.601 0.386 0.646- 69 1.02 70 1.02 16 1.72 30 0.606 0.258 0.327- 71 1.02 72 1.02 15 1.73 31 0.204 0.498 0.385- 1 1.10 32 0.223 0.578 0.351- 1 1.10 33 0.257 0.543 0.156- 17 0.98 34 0.262 0.374 0.344- 2 1.10 35 0.299 0.378 0.251- 2 1.10 36 0.241 0.380 0.233- 2 1.10 37 0.111 0.462 0.178- 3 1.10 38 0.122 0.438 0.290- 3 1.10 39 0.160 0.416 0.204- 3 1.10 40 0.175 0.584 0.108- 19 0.97 41 0.105 0.584 0.299- 20 0.97 42 0.377 0.559 0.271- 9 1.49 43 0.360 0.598 0.422- 9 1.49 44 0.474 0.422 0.414- 10 1.50 45 0.452 0.457 0.265- 10 1.48 46 0.344 0.373 0.445- 11 1.49 47 0.415 0.388 0.525- 11 1.49 48 0.315 0.476 0.560- 26 1.02 49 0.362 0.490 0.615- 26 1.02 50 0.495 0.569 0.322- 27 1.02 51 0.476 0.577 0.425- 27 1.01 52 0.641 0.641 0.559- 4 1.10 53 0.679 0.620 0.473- 4 1.10 54 0.615 0.626 0.307- 21 0.98 55 0.549 0.572 0.561- 5 1.10 56 0.528 0.544 0.457- 5 1.09 57 0.534 0.631 0.477- 5 1.10 58 0.594 0.827 0.456- 6 1.10 59 0.597 0.782 0.559- 6 1.10 60 0.563 0.752 0.471- 6 1.10 61 0.646 0.752 0.293- 23 0.97 62 0.690 0.802 0.501- 24 0.97 63 0.647 0.418 0.338- 14 1.50 64 0.675 0.402 0.489- 14 1.49 65 0.529 0.289 0.397- 15 1.49 66 0.562 0.364 0.285- 15 1.49 67 0.528 0.417 0.566- 16 1.49 68 0.548 0.298 0.571- 16 1.49 69 0.607 0.434 0.661- 29 1.02 70 0.628 0.357 0.659- 29 1.02 71 0.630 0.270 0.282- 30 1.02 72 0.615 0.221 0.368- 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) 0.215514770 0.526802180 0.326702770 0.267500600 0.396642490 0.277902700 0.137273940 0.455557010 0.227978030 0.644786220 0.639077440 0.485902720 0.549277350 0.581938460 0.488909710 0.594738230 0.776131100 0.485804840 0.269454240 0.489826330 0.284942060 0.168820770 0.535253670 0.245704300 0.360939980 0.539025040 0.360982290 0.449463810 0.474007390 0.360874890 0.375234730 0.421951170 0.485592790 0.605600020 0.575324500 0.438380790 0.642325680 0.725639920 0.441067400 0.635482690 0.422556180 0.434462760 0.570691620 0.321051100 0.364080790 0.565386200 0.367107040 0.558865720 0.282041520 0.522880460 0.187112550 0.309461490 0.510161180 0.355833020 0.193341980 0.561177150 0.151505840 0.133484700 0.596335740 0.272679770 0.602698000 0.583522000 0.328560830 0.624937030 0.500421590 0.462283600 0.638075710 0.714864880 0.330568070 0.689888210 0.767050230 0.456790050 0.395523480 0.476057280 0.402736280 0.346118780 0.459706460 0.570857100 0.470319370 0.554602090 0.365218050 0.590187930 0.370359080 0.452556850 0.600669870 0.385790060 0.645666450 0.605640950 0.258394490 0.326629270 0.203913690 0.498187800 0.385186240 0.223368490 0.577627320 0.350889720 0.256519610 0.543025910 0.156351340 0.262337290 0.373644900 0.343725890 0.299210790 0.377591820 0.251145880 0.240717940 0.379532900 0.233221350 0.110758210 0.461771830 0.177924100 0.121746210 0.437828920 0.290183310 0.159690960 0.415769160 0.204372880 0.174826890 0.584216800 0.108256560 0.105084630 0.584047730 0.298759310 0.377285600 0.558994400 0.271155320 0.359789020 0.597832430 0.422013430 0.474110770 0.422489030 0.414161820 0.452225790 0.456984700 0.264692950 0.343815380 0.372769430 0.445137500 0.414743820 0.387665880 0.524631400 0.314541930 0.476190010 0.559852930 0.362135910 0.490092450 0.614774080 0.494593640 0.569014560 0.322155950 0.476096220 0.576541680 0.425098900 0.640538620 0.640550140 0.558945510 0.678805340 0.620305760 0.473494060 0.615190030 0.625784030 0.306608780 0.548626860 0.571592810 0.560791970 0.528338740 0.543876210 0.457328640 0.534018130 0.630992200 0.476641590 0.593969040 0.826569580 0.456406430 0.596786460 0.781651150 0.558756160 0.562661640 0.751992880 0.470629880 0.646044520 0.752305660 0.292647780 0.690278210 0.802084400 0.501376360 0.647032300 0.417538100 0.337643120 0.674680010 0.402254360 0.489227860 0.528866710 0.289215070 0.396925940 0.562446390 0.364036020 0.284541770 0.528284110 0.416512270 0.565522410 0.548285090 0.297591440 0.570853780 0.607276970 0.434456250 0.661029420 0.627783340 0.356689590 0.659198510 0.630223660 0.269554830 0.282489580 0.615149030 0.220716810 0.367905460 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) 0.21551477 0.52680218 0.32670277 0.26750060 0.39664249 0.27790270 0.13727394 0.45555701 0.22797803 0.64478622 0.63907744 0.48590272 0.54927735 0.58193846 0.48890971 0.59473823 0.77613110 0.48580484 0.26945424 0.48982633 0.28494206 0.16882077 0.53525367 0.24570430 0.36093998 0.53902504 0.36098229 0.44946381 0.47400739 0.36087489 0.37523473 0.42195117 0.48559279 0.60560002 0.57532450 0.43838079 0.64232568 0.72563992 0.44106740 0.63548269 0.42255618 0.43446276 0.57069162 0.32105110 0.36408079 0.56538620 0.36710704 0.55886572 0.28204152 0.52288046 0.18711255 0.30946149 0.51016118 0.35583302 0.19334198 0.56117715 0.15150584 0.13348470 0.59633574 0.27267977 0.60269800 0.58352200 0.32856083 0.62493703 0.50042159 0.46228360 0.63807571 0.71486488 0.33056807 0.68988821 0.76705023 0.45679005 0.39552348 0.47605728 0.40273628 0.34611878 0.45970646 0.57085710 0.47031937 0.55460209 0.36521805 0.59018793 0.37035908 0.45255685 0.60066987 0.38579006 0.64566645 0.60564095 0.25839449 0.32662927 0.20391369 0.49818780 0.38518624 0.22336849 0.57762732 0.35088972 0.25651961 0.54302591 0.15635134 0.26233729 0.37364490 0.34372589 0.29921079 0.37759182 0.25114588 0.24071794 0.37953290 0.23322135 0.11075821 0.46177183 0.17792410 0.12174621 0.43782892 0.29018331 0.15969096 0.41576916 0.20437288 0.17482689 0.58421680 0.10825656 0.10508463 0.58404773 0.29875931 0.37728560 0.55899440 0.27115532 0.35978902 0.59783243 0.42201343 0.47411077 0.42248903 0.41416182 0.45222579 0.45698470 0.26469295 0.34381538 0.37276943 0.44513750 0.41474382 0.38766588 0.52463140 0.31454193 0.47619001 0.55985293 0.36213591 0.49009245 0.61477408 0.49459364 0.56901456 0.32215595 0.47609622 0.57654168 0.42509890 0.64053862 0.64055014 0.55894551 0.67880534 0.62030576 0.47349406 0.61519003 0.62578403 0.30660878 0.54862686 0.57159281 0.56079197 0.52833874 0.54387621 0.45732864 0.53401813 0.63099220 0.47664159 0.59396904 0.82656958 0.45640643 0.59678646 0.78165115 0.55875616 0.56266164 0.75199288 0.47062988 0.64604452 0.75230566 0.29264778 0.69027821 0.80208440 0.50137636 0.64703230 0.41753810 0.33764312 0.67468001 0.40225436 0.48922786 0.52886671 0.28921507 0.39692594 0.56244639 0.36403602 0.28454177 0.52828411 0.41651227 0.56552241 0.54828509 0.29759144 0.57085378 0.60727697 0.43445625 0.66102942 0.62778334 0.35668959 0.65919851 0.63022366 0.26955483 0.28248958 0.61514903 0.22071681 0.36790546 position of ions in cartesian coordinates (Angst): 6.46544310 10.53604360 4.90054155 8.02501800 7.93284980 4.16854050 4.11821820 9.11114020 3.41967045 19.34358660 12.78154880 7.28854080 16.47832050 11.63876920 7.33364565 17.84214690 15.52262200 7.28707260 8.08362720 9.79652660 4.27413090 5.06462310 10.70507340 3.68556450 10.82819940 10.78050080 5.41473435 13.48391430 9.48014780 5.41312335 11.25704190 8.43902340 7.28389185 18.16800060 11.50649000 6.57571185 19.26977040 14.51279840 6.61601100 19.06448070 8.45112360 6.51694140 17.12074860 6.42102200 5.46121185 16.96158600 7.34214080 8.38298580 8.46124560 10.45760920 2.80668825 9.28384470 10.20322360 5.33749530 5.80025940 11.22354300 2.27258760 4.00454100 11.92671480 4.09019655 18.08094000 11.67044000 4.92841245 18.74811090 10.00843180 6.93425400 19.14227130 14.29729760 4.95852105 20.69664630 15.34100460 6.85185075 11.86570440 9.52114560 6.04104420 10.38356340 9.19412920 8.56285650 14.10958110 11.09204180 5.47827075 17.70563790 7.40718160 6.78835275 18.02009610 7.71580120 9.68499675 18.16922850 5.16788980 4.89943905 6.11741070 9.96375600 5.77779360 6.70105470 11.55254640 5.26334580 7.69558830 10.86051820 2.34527010 7.87011870 7.47289800 5.15588835 8.97632370 7.55183640 3.76718820 7.22153820 7.59065800 3.49832025 3.32274630 9.23543660 2.66886150 3.65238630 8.75657840 4.35274965 4.79072880 8.31538320 3.06559320 5.24480670 11.68433600 1.62384840 3.15253890 11.68095460 4.48138965 11.31856800 11.17988800 4.06732980 10.79367060 11.95664860 6.33020145 14.22332310 8.44978060 6.21242730 13.56677370 9.13969400 3.97039425 10.31446140 7.45538860 6.67706250 12.44231460 7.75331760 7.86947100 9.43625790 9.52380020 8.39779395 10.86407730 9.80184900 9.22161120 14.83780920 11.38029120 4.83233925 14.28288660 11.53083360 6.37648350 19.21615860 12.81100280 8.38418265 20.36416020 12.40611520 7.10241090 18.45570090 12.51568060 4.59913170 16.45880580 11.43185620 8.41187955 15.85016220 10.87752420 6.85992960 16.02054390 12.61984400 7.14962385 17.81907120 16.53139160 6.84609645 17.90359380 15.63302300 8.38134240 16.87984920 15.03985760 7.05944820 19.38133560 15.04611320 4.38971670 20.70834630 16.04168800 7.52064540 19.41096900 8.35076200 5.06464680 20.24040030 8.04508720 7.33841790 15.86600130 5.78430140 5.95388910 16.87339170 7.28072040 4.26812655 15.84852330 8.33024540 8.48283615 16.44855270 5.95182880 8.56280670 18.21830910 8.68912500 9.91544130 18.83350020 7.13379180 9.88797765 18.90670980 5.39109660 4.23734370 18.45447090 4.41433620 5.51858190 -------------------------------------------------------------------------------------------------------- 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 563023. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7991. 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 2393 Maximum index for augmentation-charges 1422 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.085 Maximum number of real-space cells 2x 3x 4 Maximum number of reciprocal cells 4x 3x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 330 total energy-change (2. order) : 0.1451513E+04 (-0.4422752E+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 = 14859.10817204 -Hartree energ DENC = -20374.49387200 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.28955298 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.00487426 eigenvalues EBANDS = -1103.23560645 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1451.51332449 eV energy without entropy = 1451.51819875 energy(sigma->0) = 1451.51494924 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 426 total energy-change (2. order) :-0.1223677E+04 (-0.1147615E+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 = 14859.10817204 -Hartree energ DENC = -20374.49387200 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.28955298 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.05451289 eigenvalues EBANDS = -2326.97156390 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 227.83675419 eV energy without entropy = 227.78224131 energy(sigma->0) = 227.81858323 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.5932211E+03 (-0.5899096E+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 = 14859.10817204 -Hartree energ DENC = -20374.49387200 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.28955298 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03197726 eigenvalues EBANDS = -2920.17011331 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -365.38433085 eV energy without entropy = -365.41630811 energy(sigma->0) = -365.39498994 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.6783340E+02 (-0.6757977E+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 = 14859.10817204 -Hartree energ DENC = -20374.49387200 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.28955298 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03906954 eigenvalues EBANDS = -2988.01060107 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.21772633 eV energy without entropy = -433.25679587 energy(sigma->0) = -433.23074951 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1482849E+01 (-0.1480432E+01) number of electron 184.0000045 magnetization augmentation part 8.2894128 magnetization Broyden mixing: rms(total) = 0.42670E+01 rms(broyden)= 0.42646E+01 rms(prec ) = 0.44268E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14859.10817204 -Hartree energ DENC = -20374.49387200 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.28955298 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03948253 eigenvalues EBANDS = -2989.49386276 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.70057502 eV energy without entropy = -434.74005755 energy(sigma->0) = -434.71373586 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4586212E+02 (-0.1484814E+02) number of electron 184.0000029 magnetization augmentation part 6.3922841 magnetization Broyden mixing: rms(total) = 0.20831E+01 rms(broyden)= 0.20823E+01 rms(prec ) = 0.21214E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1510 1.1510 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14859.10817204 -Hartree energ DENC = -20802.97609702 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.54648787 PAW double counting = 10135.39540697 -9989.91202417 entropy T*S EENTRO = 0.05022796 eigenvalues EBANDS = -2535.29233587 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.83845664 eV energy without entropy = -388.88868460 energy(sigma->0) = -388.85519930 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3441567E+01 (-0.1334172E+01) number of electron 184.0000029 magnetization augmentation part 6.1019274 magnetization Broyden mixing: rms(total) = 0.10420E+01 rms(broyden)= 0.10418E+01 rms(prec ) = 0.10673E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2870 1.2870 1.2870 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14859.10817204 -Hartree energ DENC = -20945.93363577 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.71239185 PAW double counting = 15046.99578763 -14902.23589306 entropy T*S EENTRO = 0.03426895 eigenvalues EBANDS = -2396.31968730 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.39689007 eV energy without entropy = -385.43115902 energy(sigma->0) = -385.40831305 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.1447524E+01 (-0.2406905E+00) number of electron 184.0000030 magnetization augmentation part 6.1978210 magnetization Broyden mixing: rms(total) = 0.43525E+00 rms(broyden)= 0.43517E+00 rms(prec ) = 0.45450E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4665 2.2548 1.0723 1.0723 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14859.10817204 -Hartree energ DENC = -21019.87169110 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.68750621 PAW double counting = 17281.19067031 -17136.64569579 entropy T*S EENTRO = 0.03890469 eigenvalues EBANDS = -2324.69893840 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.94936645 eV energy without entropy = -383.98827114 energy(sigma->0) = -383.96233468 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5326155E+00 (-0.1628700E+00) number of electron 184.0000030 magnetization augmentation part 6.1702198 magnetization Broyden mixing: rms(total) = 0.13020E+00 rms(broyden)= 0.13006E+00 rms(prec ) = 0.14859E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3184 2.2894 1.1116 0.9362 0.9362 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14859.10817204 -Hartree energ DENC = -21101.78972119 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.80773133 PAW double counting = 18953.89175424 -18809.65421668 entropy T*S EENTRO = 0.01715707 eigenvalues EBANDS = -2246.03933331 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41675091 eV energy without entropy = -383.43390798 energy(sigma->0) = -383.42246994 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.8647721E-01 (-0.1588262E-01) number of electron 184.0000030 magnetization augmentation part 6.1609661 magnetization Broyden mixing: rms(total) = 0.11393E+00 rms(broyden)= 0.11385E+00 rms(prec ) = 0.13214E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2433 2.2609 1.1934 0.9114 0.9254 0.9254 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14859.10817204 -Hartree energ DENC = -21120.07561595 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.29610027 PAW double counting = 19037.18866809 -18892.92463704 entropy T*S EENTRO = 0.04824871 eigenvalues EBANDS = -2228.21291543 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.33027371 eV energy without entropy = -383.37852242 energy(sigma->0) = -383.34635661 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.1488801E-01 (-0.5135855E-01) number of electron 184.0000030 magnetization augmentation part 6.1617776 magnetization Broyden mixing: rms(total) = 0.80280E-01 rms(broyden)= 0.80063E-01 rms(prec ) = 0.95294E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1525 2.2849 1.3060 0.9274 0.9274 0.7345 0.7345 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14859.10817204 -Hartree energ DENC = -21130.66596783 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.45524727 PAW double counting = 19033.77811553 -18889.47347107 entropy T*S EENTRO = 0.04168372 eigenvalues EBANDS = -2217.80087094 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.31538570 eV energy without entropy = -383.35706942 energy(sigma->0) = -383.32928027 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.2941837E-01 (-0.2891783E-02) number of electron 184.0000030 magnetization augmentation part 6.1588218 magnetization Broyden mixing: rms(total) = 0.76072E-01 rms(broyden)= 0.76025E-01 rms(prec ) = 0.90794E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1405 2.2306 1.4238 1.0646 1.0646 0.8770 0.6616 0.6616 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14859.10817204 -Hartree energ DENC = -21142.02054494 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.70710078 PAW double counting = 19061.89496970 -18917.56716479 entropy T*S EENTRO = 0.05280782 eigenvalues EBANDS = -2206.70301354 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.28596733 eV energy without entropy = -383.33877515 energy(sigma->0) = -383.30356994 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 372 total energy-change (2. order) : 0.1517855E-01 (-0.4694465E-02) number of electron 184.0000029 magnetization augmentation part 6.1553560 magnetization Broyden mixing: rms(total) = 0.54909E-01 rms(broyden)= 0.54687E-01 rms(prec ) = 0.68168E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1728 2.2704 2.2704 1.0842 1.0842 0.6453 0.6453 0.6913 0.6913 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14859.10817204 -Hartree energ DENC = -21151.44730854 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.85410543 PAW double counting = 19044.01599045 -18899.66237292 entropy T*S EENTRO = 0.05027883 eigenvalues EBANDS = -2197.43135966 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.27078878 eV energy without entropy = -383.32106761 energy(sigma->0) = -383.28754839 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.1486238E-01 (-0.2208189E-02) number of electron 184.0000029 magnetization augmentation part 6.1539381 magnetization Broyden mixing: rms(total) = 0.21274E-01 rms(broyden)= 0.21216E-01 rms(prec ) = 0.33620E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2423 2.6559 2.6559 1.1085 1.1085 1.0151 0.6925 0.6925 0.6257 0.6257 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14859.10817204 -Hartree energ DENC = -21169.05877495 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.12395254 PAW double counting = 19020.92343032 -18876.52149526 entropy T*S EENTRO = 0.04958742 eigenvalues EBANDS = -2180.12250410 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.25592640 eV energy without entropy = -383.30551382 energy(sigma->0) = -383.27245554 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.1104363E-02 (-0.1273156E-02) number of electron 184.0000029 magnetization augmentation part 6.1520088 magnetization Broyden mixing: rms(total) = 0.20971E-01 rms(broyden)= 0.20958E-01 rms(prec ) = 0.28238E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2512 3.1129 2.5488 1.1208 1.1208 1.0099 1.0099 0.6519 0.6519 0.6427 0.6427 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14859.10817204 -Hartree energ DENC = -21185.53149840 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.36906759 PAW double counting = 19010.22638252 -18865.79902074 entropy T*S EENTRO = 0.04996380 eigenvalues EBANDS = -2163.91959443 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.25482203 eV energy without entropy = -383.30478583 energy(sigma->0) = -383.27147663 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.6951141E-02 (-0.6692236E-03) number of electron 184.0000030 magnetization augmentation part 6.1499596 magnetization Broyden mixing: rms(total) = 0.24537E-01 rms(broyden)= 0.24490E-01 rms(prec ) = 0.29555E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2280 3.4038 2.4947 1.2062 1.2062 1.0755 0.7978 0.7529 0.7529 0.6527 0.6527 0.5132 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14859.10817204 -Hartree energ DENC = -21194.20113460 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.45447581 PAW double counting = 18992.87205733 -18848.43784966 entropy T*S EENTRO = 0.04982789 eigenvalues EBANDS = -2155.34902756 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.26177318 eV energy without entropy = -383.31160107 energy(sigma->0) = -383.27838247 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.6634674E-02 (-0.1574053E-03) number of electron 184.0000030 magnetization augmentation part 6.1506359 magnetization Broyden mixing: rms(total) = 0.13683E-01 rms(broyden)= 0.13595E-01 rms(prec ) = 0.17342E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2816 3.9228 2.4888 1.4346 1.4346 1.0241 1.0241 0.8572 0.7559 0.7559 0.6344 0.6344 0.4124 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14859.10817204 -Hartree energ DENC = -21200.15057628 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.49553928 PAW double counting = 18984.51599783 -18840.07629489 entropy T*S EENTRO = 0.05042463 eigenvalues EBANDS = -2149.45337606 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.26840785 eV energy without entropy = -383.31883248 energy(sigma->0) = -383.28521606 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1034584E-01 (-0.2252168E-03) number of electron 184.0000029 magnetization augmentation part 6.1508522 magnetization Broyden mixing: rms(total) = 0.66096E-02 rms(broyden)= 0.65963E-02 rms(prec ) = 0.90421E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3939 5.0565 2.5695 2.3244 1.1492 1.1492 1.0060 1.0060 0.7307 0.7307 0.6404 0.6404 0.6984 0.4197 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14859.10817204 -Hartree energ DENC = -21207.56654822 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.53449301 PAW double counting = 18975.27409848 -18830.82926470 entropy T*S EENTRO = 0.05007438 eigenvalues EBANDS = -2142.09148428 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.27875369 eV energy without entropy = -383.32882807 energy(sigma->0) = -383.29544515 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.7899081E-02 (-0.2125284E-03) number of electron 184.0000030 magnetization augmentation part 6.1509432 magnetization Broyden mixing: rms(total) = 0.13149E-01 rms(broyden)= 0.13120E-01 rms(prec ) = 0.14961E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4191 5.6095 2.5932 2.4277 1.2168 1.1051 1.1051 0.9437 0.9437 0.7970 0.7970 0.6318 0.6318 0.6623 0.4026 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14859.10817204 -Hartree energ DENC = -21212.20943484 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.55676121 PAW double counting = 18972.98158272 -18828.53627730 entropy T*S EENTRO = 0.05087833 eigenvalues EBANDS = -2137.48004053 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.28665277 eV energy without entropy = -383.33753110 energy(sigma->0) = -383.30361221 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.5867314E-02 (-0.1103532E-03) number of electron 184.0000030 magnetization augmentation part 6.1504352 magnetization Broyden mixing: rms(total) = 0.64345E-02 rms(broyden)= 0.63838E-02 rms(prec ) = 0.72639E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4136 5.6567 2.7315 2.4575 1.2818 1.2818 1.1795 1.0142 1.0142 0.7683 0.7683 0.6299 0.6299 0.6969 0.6969 0.3964 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14859.10817204 -Hartree energ DENC = -21213.58374796 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.55634077 PAW double counting = 18976.05116967 -18831.60677809 entropy T*S EENTRO = 0.05016383 eigenvalues EBANDS = -2136.10954593 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.29252008 eV energy without entropy = -383.34268391 energy(sigma->0) = -383.30924136 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.5322022E-02 (-0.4920773E-04) number of electron 184.0000030 magnetization augmentation part 6.1497391 magnetization Broyden mixing: rms(total) = 0.71958E-02 rms(broyden)= 0.71845E-02 rms(prec ) = 0.79842E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4643 6.1662 3.0908 2.4879 1.5884 1.2728 1.2728 0.9515 0.9515 0.9427 0.9427 0.6347 0.6347 0.7377 0.7377 0.6178 0.3988 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14859.10817204 -Hartree energ DENC = -21214.36957246 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.55347173 PAW double counting = 18981.82821566 -18837.38524001 entropy T*S EENTRO = 0.05020871 eigenvalues EBANDS = -2135.32480336 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.29784211 eV energy without entropy = -383.34805082 energy(sigma->0) = -383.31457835 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.4017375E-02 (-0.2961044E-04) number of electron 184.0000030 magnetization augmentation part 6.1501113 magnetization Broyden mixing: rms(total) = 0.24969E-02 rms(broyden)= 0.24847E-02 rms(prec ) = 0.29370E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5081 6.9359 3.4987 2.4065 2.1182 1.1749 1.1749 0.9878 0.9878 0.6347 0.6347 0.7571 0.7571 0.8556 0.8556 0.8419 0.6186 0.3984 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14859.10817204 -Hartree energ DENC = -21215.06168345 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.54590842 PAW double counting = 18985.67035188 -18841.22665546 entropy T*S EENTRO = 0.05018318 eigenvalues EBANDS = -2134.62984168 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.30185948 eV energy without entropy = -383.35204266 energy(sigma->0) = -383.31858721 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.2249287E-02 (-0.1207647E-04) number of electron 184.0000030 magnetization augmentation part 6.1502367 magnetization Broyden mixing: rms(total) = 0.19359E-02 rms(broyden)= 0.19228E-02 rms(prec ) = 0.22283E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4943 7.2040 3.5058 2.3250 2.3250 1.1512 1.1512 0.9265 0.9265 1.0080 1.0080 0.9003 0.6355 0.6355 0.7396 0.7396 0.6587 0.6587 0.3982 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14859.10817204 -Hartree energ DENC = -21215.45054339 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.54106216 PAW double counting = 18986.75273475 -18842.30840711 entropy T*S EENTRO = 0.05026766 eigenvalues EBANDS = -2134.23910047 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.30410877 eV energy without entropy = -383.35437643 energy(sigma->0) = -383.32086466 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.8322963E-03 (-0.2722338E-05) number of electron 184.0000030 magnetization augmentation part 6.1501359 magnetization Broyden mixing: rms(total) = 0.92839E-03 rms(broyden)= 0.92713E-03 rms(prec ) = 0.12174E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5482 7.6101 3.8152 2.4413 2.4413 1.4435 0.9662 0.9662 1.0092 1.0092 1.0764 1.0764 0.9896 0.6352 0.6352 0.7493 0.7493 0.7625 0.6420 0.3982 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14859.10817204 -Hartree energ DENC = -21215.55545271 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.54054464 PAW double counting = 18986.32796345 -18841.88334600 entropy T*S EENTRO = 0.05027163 eigenvalues EBANDS = -2134.13479971 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.30494107 eV energy without entropy = -383.35521270 energy(sigma->0) = -383.32169828 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 273 total energy-change (2. order) :-0.1566401E-02 (-0.7736358E-05) number of electron 184.0000030 magnetization augmentation part 6.1500377 magnetization Broyden mixing: rms(total) = 0.62719E-03 rms(broyden)= 0.62668E-03 rms(prec ) = 0.78505E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5796 7.8797 4.3531 2.5467 2.5467 1.5836 1.2201 1.2201 0.9395 0.9395 1.0329 1.0329 0.6351 0.6351 0.8822 0.8822 0.7515 0.7515 0.7156 0.6464 0.3982 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14859.10817204 -Hartree energ DENC = -21215.67565528 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.53826762 PAW double counting = 18986.18779186 -18841.74318257 entropy T*S EENTRO = 0.05027902 eigenvalues EBANDS = -2134.01388575 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.30650747 eV energy without entropy = -383.35678649 energy(sigma->0) = -383.32326714 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 246 total energy-change (2. order) :-0.5653475E-03 (-0.1949151E-05) number of electron 184.0000030 magnetization augmentation part 6.1500067 magnetization Broyden mixing: rms(total) = 0.89824E-03 rms(broyden)= 0.89707E-03 rms(prec ) = 0.10306E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6338 8.2147 4.9656 2.6594 2.6594 1.8512 1.3433 1.3433 1.0028 1.0028 1.0132 1.0132 0.9159 0.9159 0.6350 0.6350 0.7505 0.7505 0.7992 0.7992 0.6407 0.3982 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14859.10817204 -Hartree energ DENC = -21215.72350336 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.53720190 PAW double counting = 18985.76484164 -18841.32025448 entropy T*S EENTRO = 0.05025564 eigenvalues EBANDS = -2133.96549178 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.30707281 eV energy without entropy = -383.35732845 energy(sigma->0) = -383.32382469 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.3692939E-03 (-0.2365448E-05) number of electron 184.0000030 magnetization augmentation part 6.1500842 magnetization Broyden mixing: rms(total) = 0.32895E-03 rms(broyden)= 0.32564E-03 rms(prec ) = 0.39406E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6209 8.2884 5.2260 2.6449 2.6449 1.6759 1.4370 1.4370 0.9943 0.9943 1.1381 1.1381 0.6351 0.6351 0.8765 0.8765 0.9530 0.7426 0.7426 0.7740 0.7740 0.6329 0.3982 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14859.10817204 -Hartree energ DENC = -21215.75148774 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.53648309 PAW double counting = 18985.28423499 -18840.83963288 entropy T*S EENTRO = 0.05028495 eigenvalues EBANDS = -2133.93720214 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.30744211 eV energy without entropy = -383.35772706 energy(sigma->0) = -383.32420376 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.8743292E-04 (-0.3883569E-06) number of electron 184.0000030 magnetization augmentation part 6.1500917 magnetization Broyden mixing: rms(total) = 0.44291E-03 rms(broyden)= 0.44192E-03 rms(prec ) = 0.50933E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6490 8.4240 5.3786 2.6723 2.6723 2.1272 2.1272 1.2698 1.2698 1.0022 1.0022 0.9963 0.9963 0.6350 0.6350 0.8407 0.8407 0.7442 0.7442 0.8616 0.8616 0.7905 0.6360 0.3982 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14859.10817204 -Hartree energ DENC = -21215.76601278 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.53658827 PAW double counting = 18985.40840806 -18840.96390980 entropy T*S EENTRO = 0.05028191 eigenvalues EBANDS = -2133.92276284 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.30752954 eV energy without entropy = -383.35781146 energy(sigma->0) = -383.32429018 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.1108862E-03 (-0.3236174E-06) number of electron 184.0000030 magnetization augmentation part 6.1500954 magnetization Broyden mixing: rms(total) = 0.37528E-03 rms(broyden)= 0.37509E-03 rms(prec ) = 0.41945E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6585 8.5948 5.7633 3.2521 2.4818 2.0459 1.8668 1.3411 1.3411 1.0225 1.0225 1.0471 1.0471 0.6351 0.6351 0.8707 0.8707 0.7449 0.7449 0.9403 0.9403 0.7800 0.7800 0.6367 0.3982 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14859.10817204 -Hartree energ DENC = -21215.78054707 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.53650976 PAW double counting = 18985.23897643 -18840.79451028 entropy T*S EENTRO = 0.05027250 eigenvalues EBANDS = -2133.90821939 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.30764043 eV energy without entropy = -383.35791293 energy(sigma->0) = -383.32439793 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.4136857E-04 (-0.1905387E-06) number of electron 184.0000030 magnetization augmentation part 6.1500740 magnetization Broyden mixing: rms(total) = 0.12647E-03 rms(broyden)= 0.12501E-03 rms(prec ) = 0.14669E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6473 8.5940 5.8618 3.3787 2.4485 2.2537 1.5422 1.5422 1.2088 1.2088 1.0192 1.0192 1.0567 1.0567 1.0557 0.6351 0.6351 0.8853 0.8853 0.7458 0.7458 0.7955 0.7955 0.7776 0.6364 0.3982 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14859.10817204 -Hartree energ DENC = -21215.79214222 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.53670601 PAW double counting = 18985.09759724 -18840.65311884 entropy T*S EENTRO = 0.05026906 eigenvalues EBANDS = -2133.89687068 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.30768180 eV energy without entropy = -383.35795086 energy(sigma->0) = -383.32443815 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1809573E-04 (-0.7796671E-07) number of electron 184.0000030 magnetization augmentation part 6.1500662 magnetization Broyden mixing: rms(total) = 0.11867E-03 rms(broyden)= 0.11854E-03 rms(prec ) = 0.13710E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7048 8.6810 6.2031 3.9276 2.6723 2.4891 1.9481 1.4487 1.4487 1.0190 1.0190 1.1729 1.1729 1.1095 1.1095 0.6351 0.6351 0.8756 0.8756 0.7454 0.7454 0.8096 0.8096 0.9021 0.8356 0.6363 0.3982 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14859.10817204 -Hartree energ DENC = -21215.79676238 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.53679252 PAW double counting = 18985.08354061 -18840.63902871 entropy T*S EENTRO = 0.05027287 eigenvalues EBANDS = -2133.89239244 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.30769989 eV energy without entropy = -383.35797276 energy(sigma->0) = -383.32445752 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.2979235E-04 (-0.1100211E-06) number of electron 184.0000030 magnetization augmentation part 6.1500717 magnetization Broyden mixing: rms(total) = 0.11545E-03 rms(broyden)= 0.11502E-03 rms(prec ) = 0.12814E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7063 8.6709 6.6685 4.1916 2.6595 2.6595 1.8630 1.3045 1.3045 1.3564 1.3564 1.0140 1.0140 1.1116 0.6351 0.6351 0.9968 0.9968 0.8701 0.8701 0.9215 0.9215 0.7452 0.7452 0.7617 0.7617 0.6358 0.3982 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14859.10817204 -Hartree energ DENC = -21215.80541067 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.53671533 PAW double counting = 18985.14615738 -18840.70162573 entropy T*S EENTRO = 0.05026936 eigenvalues EBANDS = -2133.88371299 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.30772968 eV energy without entropy = -383.35799905 energy(sigma->0) = -383.32448614 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.5155216E-05 (-0.2916408E-07) number of electron 184.0000030 magnetization augmentation part 6.1500717 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14859.10817204 -Hartree energ DENC = -21215.80759586 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.53675878 PAW double counting = 18985.18935194 -18840.74484538 entropy T*S EENTRO = 0.05026918 eigenvalues EBANDS = -2133.88155113 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.30773484 eV energy without entropy = -383.35800402 energy(sigma->0) = -383.32449123 -------------------------------------------------------------------------------------------------------- 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 -57.5732 2 -57.4106 3 -57.9602 4 -57.6514 5 -57.5412 6 -58.0328 7 -93.0533 8 -93.5118 9 -93.0304 10 -92.7773 11 -92.7492 12 -93.1914 13 -93.5901 14 -93.1329 15 -92.8017 16 -92.7747 17 -79.3535 18 -79.6910 19 -80.4235 20 -80.2379 21 -79.5705 22 -79.8391 23 -80.5169 24 -80.3045 25 -71.9691 26 -72.1866 27 -72.2354 28 -71.9225 29 -72.1467 30 -72.3006 31 -41.6890 32 -41.5959 33 -43.3960 34 -41.2070 35 -41.1639 36 -41.2671 37 -41.7578 38 -41.7928 39 -41.7282 40 -44.7438 41 -44.6799 42 -39.7329 43 -39.7199 44 -39.7464 45 -39.7834 46 -39.6925 47 -39.7852 48 -42.9004 49 -42.9154 50 -42.9348 51 -43.0232 52 -41.7892 53 -41.7039 54 -43.5823 55 -41.4367 56 -41.4613 57 -41.5904 58 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-5.8764 2.00001 89 -5.3764 2.05834 90 -5.3724 2.05501 91 -5.3322 1.99182 92 -5.3007 1.89482 93 -0.8339 -0.00000 94 -0.7570 -0.00000 95 -0.3803 -0.00000 96 -0.2880 -0.00000 97 -0.1874 -0.00000 98 -0.1078 -0.00000 99 -0.0404 -0.00000 100 0.0102 -0.00000 101 0.1582 0.00000 102 0.2601 0.00000 103 0.2836 0.00000 104 0.3463 0.00000 105 0.3899 0.00000 106 0.4128 0.00000 107 0.5271 0.00000 108 0.5518 0.00000 109 0.5780 0.00000 110 0.6203 0.00000 111 0.6673 0.00000 112 0.6775 0.00000 113 0.6883 0.00000 114 0.7125 0.00000 115 0.7552 0.00000 116 0.7922 0.00000 117 0.8118 0.00000 118 0.8266 0.00000 119 0.8483 0.00000 120 0.8672 0.00000 121 0.9152 0.00000 122 0.9252 0.00000 123 0.9542 0.00000 124 1.0604 0.00000 125 1.0832 0.00000 126 1.0850 0.00000 127 1.0991 0.00000 128 1.1285 0.00000 129 1.1545 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 10.179 13.536 0.001 0.003 -0.001 -0.004 -0.010 0.004 13.536 17.998 0.002 0.004 -0.001 -0.006 -0.014 0.005 0.001 0.002 -4.316 0.001 -0.003 8.445 -0.003 0.005 0.003 0.004 0.001 -4.313 0.001 -0.003 8.440 -0.002 -0.001 -0.001 -0.003 0.001 -4.309 0.005 -0.002 8.434 -0.004 -0.006 8.445 -0.003 0.005 -18.661 0.005 -0.009 -0.010 -0.014 -0.003 8.440 -0.002 0.005 -18.652 0.003 0.004 0.005 0.005 -0.002 8.434 -0.009 0.003 -18.639 total augmentation occupancy for first ion, spin component: 1 7.241 -3.066 0.101 0.203 -0.039 0.015 0.032 -0.006 -3.066 1.326 -0.076 -0.160 0.037 -0.008 -0.018 0.004 0.101 -0.076 1.590 -0.000 -0.004 0.137 -0.003 0.005 0.203 -0.160 -0.000 1.586 0.001 -0.003 0.131 -0.002 -0.039 0.037 -0.004 0.001 1.599 0.005 -0.002 0.124 0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001 0.032 -0.018 -0.003 0.131 -0.002 -0.000 0.011 -0.000 -0.006 0.004 0.005 -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 4936.82974 4298.32049 5623.94522 686.25632 -461.03700 1305.54501 Hartree 6896.22413 6435.53480 7884.05532 586.75288 -389.98391 1254.12461 E(xc) -724.04754 -724.43931 -724.22046 0.27635 -0.30315 0.00298 Local -13823.42544-12723.20430-15476.45118 -1265.69025 829.32518 -2561.72725 n-local -65.28826 -62.87253 -64.60874 -0.41996 -0.18096 -1.71535 augment 10.90620 10.18949 10.07518 -0.33850 1.44786 -0.02839 Kinetic 2747.44229 2743.11626 2724.45745 -6.25527 21.08042 4.73832 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -8.5961271 -10.5923545 -9.9844794 0.5815714 0.3484456 0.9399333 in kB -1.5302800 -1.8856478 -1.7774341 0.1035312 0.0620302 0.1673266 external PRESSURE = -1.7311206 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 ----------------------------------------------------------------------------------------------- 0.101E+03 -.309E+02 -.107E+03 -.997E+02 0.296E+02 0.103E+03 -.115E+01 0.136E+01 0.329E+01 -.107E-03 -.431E-04 -.674E-05 0.599E+02 0.183E+03 0.281E+02 -.596E+02 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-.298E+02 -.573E+02 -.562E+02 0.311E+02 0.640E+02 0.578E+02 -.132E+01 -.679E+01 -.169E+01 -.115E-05 -.648E-04 -.722E-04 -.767E+02 0.574E+02 -.455E+02 0.822E+02 -.614E+02 0.470E+02 -.561E+01 0.408E+01 -.150E+01 -.341E-04 0.148E-04 -.973E-04 -.712E+02 0.120E+02 0.652E+02 0.764E+02 -.104E+02 -.700E+02 -.517E+01 -.156E+01 0.479E+01 -.168E-03 -.323E-05 0.199E-03 -.359E+02 0.838E+02 -.330E+02 0.378E+02 -.893E+02 0.374E+02 -.195E+01 0.540E+01 -.435E+01 -.666E-04 0.241E-03 -.106E-03 ----------------------------------------------------------------------------------------------- 0.382E+02 -.580E+02 -.317E+02 -.995E-13 -.711E-13 0.355E-12 -.382E+02 0.580E+02 0.317E+02 0.211E-02 -.508E-02 -.230E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.46544 10.53604 4.90054 0.006050 -0.003098 -0.001378 8.02502 7.93285 4.16854 -0.002384 -0.005957 0.004661 4.11822 9.11114 3.41967 -0.003297 0.000564 -0.003909 19.34359 12.78155 7.28854 0.101269 0.033980 -0.001565 16.47832 11.63877 7.33365 0.078861 -0.118558 0.189708 17.84215 15.52262 7.28707 0.000417 0.000238 -0.007426 8.08363 9.79653 4.27413 0.009930 -0.000756 0.000836 5.06462 10.70507 3.68556 0.008447 -0.003017 0.008374 10.82820 10.78050 5.41473 -0.028192 0.028016 -0.016608 13.48391 9.48015 5.41312 0.061964 0.114659 -0.007591 11.25704 8.43902 7.28389 -0.021037 -0.041410 0.001812 18.16800 11.50649 6.57571 0.107094 0.033143 0.010350 19.26977 14.51280 6.61601 0.001486 0.025053 -0.008715 19.06448 8.45112 6.51694 0.025911 -0.046528 -0.024545 17.12075 6.42102 5.46121 -0.036715 0.034552 -0.031427 16.96159 7.34214 8.38299 0.030910 -0.042173 0.038026 8.46125 10.45761 2.80669 -0.009299 -0.006940 -0.017992 9.28384 10.20322 5.33750 -0.038679 -0.002873 -0.010865 5.80026 11.22354 2.27259 -0.005075 0.011631 -0.008626 4.00454 11.92671 4.09020 -0.020681 0.000014 0.011556 18.08094 11.67044 4.92841 -0.029895 0.016269 0.063808 18.74811 10.00843 6.93425 0.018506 0.022117 0.001072 19.14227 14.29730 4.95852 0.013092 -0.009169 0.003390 20.69665 15.34100 6.85185 0.007668 -0.001685 -0.013057 11.86570 9.52115 6.04104 -0.065726 -0.033725 0.007248 10.38356 9.19413 8.56286 0.012923 -0.015054 0.007051 14.10958 11.09204 5.47827 -0.297712 -0.083014 -0.098542 17.70564 7.40718 6.78835 -0.011648 0.004332 -0.002442 18.02010 7.71580 9.68500 0.172007 0.055572 0.106550 18.16923 5.16789 4.89944 -0.060589 0.027863 0.006071 6.11741 9.96376 5.77779 -0.001996 0.001463 -0.001289 6.70105 11.55255 5.26335 -0.000916 0.001323 -0.005712 7.69559 10.86052 2.34527 0.008101 -0.004754 0.002779 7.87012 7.47290 5.15589 -0.001879 -0.005528 0.006834 8.97632 7.55184 3.76719 0.002952 -0.002179 0.000082 7.22154 7.59066 3.49832 0.000564 0.004358 0.001235 3.32275 9.23544 2.66886 -0.000437 0.000102 0.000340 3.65239 8.75658 4.35275 -0.001340 0.003467 -0.003027 4.79073 8.31538 3.06559 -0.003483 -0.007371 -0.002455 5.24481 11.68434 1.62385 0.002091 -0.001795 0.005324 3.15254 11.68095 4.48139 0.008268 -0.006326 -0.000899 11.31857 11.17989 4.06733 0.001742 0.000690 -0.011027 10.79367 11.95665 6.33020 0.005056 0.010657 0.013892 14.22332 8.44978 6.21243 -0.003923 0.034120 -0.026518 13.56677 9.13969 3.97039 -0.039237 -0.119113 -0.138919 10.31446 7.45539 6.67706 -0.000341 -0.001705 0.007087 12.44231 7.75332 7.86947 0.007075 0.001071 0.002402 9.43626 9.52380 8.39779 -0.038702 0.011144 -0.006444 10.86408 9.80185 9.22161 0.004854 0.019574 0.022200 14.83781 11.38029 4.83234 0.077669 -0.017316 -0.227016 14.28289 11.53083 6.37648 -0.253566 0.072330 0.038389 19.21616 12.81100 8.38418 0.003896 -0.003569 -0.001151 20.36416 12.40612 7.10241 0.070324 0.026642 0.004647 18.45570 12.51568 4.59913 -0.019965 -0.018555 0.007675 16.45881 11.43186 8.41188 0.135023 0.094220 0.092153 15.85016 10.87752 6.85993 0.107584 -0.110890 0.048515 16.02054 12.61984 7.14962 0.001947 0.097854 0.030831 17.81907 16.53139 6.84610 0.002611 -0.007211 0.001854 17.90359 15.63302 8.38134 0.002118 0.001354 -0.004062 16.87985 15.03986 7.05945 -0.003733 0.002640 0.001487 19.38134 15.04611 4.38972 0.002172 0.000311 -0.004085 20.70835 16.04169 7.52065 -0.002988 0.015974 0.012962 19.41097 8.35076 5.06465 -0.004662 0.003916 0.017144 20.24040 8.04509 7.33842 0.008802 -0.000860 0.005218 15.86600 5.78430 5.95389 0.004363 -0.005801 0.000973 16.87339 7.28072 4.26813 0.005554 -0.011919 0.010994 15.84852 8.33025 8.48284 -0.010701 0.004960 0.000947 16.44855 5.95183 8.56281 -0.000202 0.015906 -0.014280 18.21831 8.68912 9.91544 -0.040372 -0.113602 -0.037712 18.83350 7.13379 9.88798 -0.125763 0.069702 -0.041192 18.90671 5.39110 4.23734 0.043618 0.004844 -0.041127 18.45447 4.41434 5.51858 0.022222 -0.054172 0.025128 ----------------------------------------------------------------------------------- total drift: 0.009063 -0.038816 -0.009853 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.3077348389 eV energy without entropy= -383.3580040178 energy(sigma->0) = -383.32449123 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.671 1.492 0.013 2.176 2 0.672 1.505 0.017 2.194 3 0.672 1.504 0.017 2.193 4 0.672 1.497 0.013 2.182 5 0.675 1.517 0.017 2.210 6 0.671 1.504 0.017 2.192 7 0.667 0.959 0.333 1.959 8 0.672 0.958 0.318 1.948 9 0.678 0.962 0.267 1.906 10 0.680 0.989 0.240 1.909 11 0.679 0.982 0.236 1.898 12 0.666 0.966 0.339 1.971 13 0.672 0.959 0.318 1.950 14 0.674 0.966 0.275 1.915 15 0.679 0.981 0.236 1.896 16 0.680 0.980 0.237 1.896 17 1.244 2.950 0.010 4.204 18 1.236 2.971 0.005 4.211 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 2.979 0.005 4.218 23 1.242 2.953 0.010 4.204 24 1.245 2.945 0.010 4.200 25 0.974 2.198 0.006 3.178 26 0.963 2.236 0.014 3.214 27 0.968 2.236 0.014 3.219 28 0.975 2.196 0.006 3.176 29 0.961 2.238 0.014 3.213 30 0.964 2.234 0.014 3.213 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 0.153 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 0.161 0.004 0.000 0.165 51 0.162 0.004 0.000 0.167 52 0.159 0.002 0.000 0.162 53 0.159 0.002 0.000 0.161 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 0.165 57 0.163 0.002 0.000 0.165 58 0.161 0.002 0.000 0.164 59 0.161 0.002 0.000 0.164 60 0.161 0.002 0.000 0.163 61 0.154 0.006 0.000 0.160 62 0.155 0.006 0.000 0.161 63 0.152 0.001 0.000 0.152 64 0.152 0.001 0.000 0.153 65 0.152 0.001 0.000 0.152 66 0.151 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 0.160 0.004 0.000 0.164 70 0.160 0.004 0.000 0.164 71 0.161 0.004 0.000 0.165 72 0.162 0.004 0.000 0.166 -------------------------------------------------- tot 33.12 55.81 3.04 91.97 total amount of memory used by VASP MPI-rank0 563023. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7991. 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): 727.650 User time (sec): 658.652 System time (sec): 68.998 Elapsed time (sec): 729.499 Maximum memory used (kb): 1305032. Average memory used (kb): N/A Minor page faults: 375687 Major page faults: 0 Voluntary context switches: 13080