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 00:57:55 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 0.215 0.527 0.327- 31 1.10 32 1.10 8 1.86 7 1.89 2 0.267 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 1.10 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 0.450 0.474 0.361- 45 1.49 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 0.636 0.423 0.434- 64 1.49 63 1.50 22 1.64 28 1.73 15 0.571 0.321 0.364- 66 1.49 65 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 0.151- 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 0.471 0.554 0.366- 51 1.02 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 0.256 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 1.49 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 0.426- 27 1.02 52 0.641 0.641 0.559- 4 1.10 53 0.679 0.620 0.474- 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 1.10 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 0.565- 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 0.283- 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) 0.215497080 0.526800930 0.326678290 0.267477880 0.396639500 0.277868020 0.137256520 0.455564650 0.227947280 0.644800280 0.639068970 0.485943600 0.549090260 0.581774830 0.488674640 0.594756710 0.776125130 0.485834820 0.269439720 0.489827940 0.284903800 0.168802420 0.535265170 0.245688620 0.360912810 0.539027690 0.360942420 0.449573340 0.474158960 0.361007300 0.375214890 0.421940450 0.485525210 0.605553470 0.575304500 0.438353360 0.642342730 0.725647940 0.441102420 0.635504890 0.422537590 0.434461140 0.570694940 0.321059720 0.364076810 0.565410380 0.367078680 0.558873940 0.282028190 0.522911440 0.187080440 0.309423360 0.510147910 0.355810360 0.193316900 0.561169290 0.151461940 0.133457350 0.596364980 0.272638310 0.602754370 0.583508390 0.328575480 0.624945500 0.500427870 0.462323360 0.638079880 0.714870290 0.330615970 0.689920050 0.767037740 0.456812520 0.395522010 0.476057670 0.402678690 0.346110820 0.459707340 0.570814260 0.470569050 0.554498390 0.365665010 0.590203490 0.370370480 0.452621330 0.600747680 0.385817490 0.645824770 0.605643950 0.258424700 0.326690370 0.203892250 0.498191430 0.385165790 0.223342910 0.577629100 0.350866550 0.256499760 0.543025230 0.156332940 0.262316770 0.373654300 0.343704360 0.299192650 0.377604640 0.251102330 0.240697660 0.379534870 0.233180180 0.110740660 0.461768780 0.177896220 0.121728670 0.437829820 0.290146680 0.159672490 0.415772470 0.204338760 0.174811540 0.584217410 0.108222620 0.105070070 0.584059510 0.298716150 0.377269940 0.558995480 0.271095380 0.359767640 0.597846900 0.421992160 0.474091900 0.422429590 0.414165350 0.452196920 0.457009130 0.264667600 0.343789580 0.372763990 0.445107400 0.414724580 0.387668230 0.524615700 0.314513350 0.476197270 0.559820930 0.362125040 0.490101240 0.614759530 0.494657730 0.569057910 0.321993040 0.476379150 0.576545930 0.425621860 0.640557660 0.640548900 0.558996100 0.678821190 0.620288790 0.473529300 0.615212020 0.625786550 0.306636040 0.548596920 0.571568360 0.560530600 0.527936430 0.543945970 0.456990140 0.533966720 0.631080790 0.476603280 0.593992060 0.826560230 0.456445400 0.596808090 0.781645300 0.558784560 0.562681800 0.751980720 0.470658410 0.646063180 0.752302860 0.292685930 0.690297900 0.802082880 0.501416150 0.647052890 0.417529010 0.337690080 0.674699850 0.402236860 0.489258030 0.528879590 0.289196910 0.396956190 0.562466190 0.364029260 0.284557310 0.528310620 0.416500400 0.565499750 0.548305490 0.297610540 0.570863810 0.607288880 0.434412110 0.661032860 0.627763080 0.356713040 0.659191750 0.630261090 0.269548270 0.282509860 0.615184090 0.220695330 0.367966600 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) 0.21549708 0.52680093 0.32667829 0.26747788 0.39663950 0.27786802 0.13725652 0.45556465 0.22794728 0.64480028 0.63906897 0.48594360 0.54909026 0.58177483 0.48867464 0.59475671 0.77612513 0.48583482 0.26943972 0.48982794 0.28490380 0.16880242 0.53526517 0.24568862 0.36091281 0.53902769 0.36094242 0.44957334 0.47415896 0.36100730 0.37521489 0.42194045 0.48552521 0.60555347 0.57530450 0.43835336 0.64234273 0.72564794 0.44110242 0.63550489 0.42253759 0.43446114 0.57069494 0.32105972 0.36407681 0.56541038 0.36707868 0.55887394 0.28202819 0.52291144 0.18708044 0.30942336 0.51014791 0.35581036 0.19331690 0.56116929 0.15146194 0.13345735 0.59636498 0.27263831 0.60275437 0.58350839 0.32857548 0.62494550 0.50042787 0.46232336 0.63807988 0.71487029 0.33061597 0.68992005 0.76703774 0.45681252 0.39552201 0.47605767 0.40267869 0.34611082 0.45970734 0.57081426 0.47056905 0.55449839 0.36566501 0.59020349 0.37037048 0.45262133 0.60074768 0.38581749 0.64582477 0.60564395 0.25842470 0.32669037 0.20389225 0.49819143 0.38516579 0.22334291 0.57762910 0.35086655 0.25649976 0.54302523 0.15633294 0.26231677 0.37365430 0.34370436 0.29919265 0.37760464 0.25110233 0.24069766 0.37953487 0.23318018 0.11074066 0.46176878 0.17789622 0.12172867 0.43782982 0.29014668 0.15967249 0.41577247 0.20433876 0.17481154 0.58421741 0.10822262 0.10507007 0.58405951 0.29871615 0.37726994 0.55899548 0.27109538 0.35976764 0.59784690 0.42199216 0.47409190 0.42242959 0.41416535 0.45219692 0.45700913 0.26466760 0.34378958 0.37276399 0.44510740 0.41472458 0.38766823 0.52461570 0.31451335 0.47619727 0.55982093 0.36212504 0.49010124 0.61475953 0.49465773 0.56905791 0.32199304 0.47637915 0.57654593 0.42562186 0.64055766 0.64054890 0.55899610 0.67882119 0.62028879 0.47352930 0.61521202 0.62578655 0.30663604 0.54859692 0.57156836 0.56053060 0.52793643 0.54394597 0.45699014 0.53396672 0.63108079 0.47660328 0.59399206 0.82656023 0.45644540 0.59680809 0.78164530 0.55878456 0.56268180 0.75198072 0.47065841 0.64606318 0.75230286 0.29268593 0.69029790 0.80208288 0.50141615 0.64705289 0.41752901 0.33769008 0.67469985 0.40223686 0.48925803 0.52887959 0.28919691 0.39695619 0.56246619 0.36402926 0.28455731 0.52831062 0.41650040 0.56549975 0.54830549 0.29761054 0.57086381 0.60728888 0.43441211 0.66103286 0.62776308 0.35671304 0.65919175 0.63026109 0.26954827 0.28250986 0.61518409 0.22069533 0.36796660 position of ions in cartesian coordinates (Angst): 6.46491240 10.53601860 4.90017435 8.02433640 7.93279000 4.16802030 4.11769560 9.11129300 3.41920920 19.34400840 12.78137940 7.28915400 16.47270780 11.63549660 7.33011960 17.84270130 15.52250260 7.28752230 8.08319160 9.79655880 4.27355700 5.06407260 10.70530340 3.68532930 10.82738430 10.78055380 5.41413630 13.48720020 9.48317920 5.41510950 11.25644670 8.43880900 7.28287815 18.16660410 11.50609000 6.57530040 19.27028190 14.51295880 6.61653630 19.06514670 8.45075180 6.51691710 17.12084820 6.42119440 5.46115215 16.96231140 7.34157360 8.38310910 8.46084570 10.45822880 2.80620660 9.28270080 10.20295820 5.33715540 5.79950700 11.22338580 2.27192910 4.00372050 11.92729960 4.08957465 18.08263110 11.67016780 4.92863220 18.74836500 10.00855740 6.93485040 19.14239640 14.29740580 4.95923955 20.69760150 15.34075480 6.85218780 11.86566030 9.52115340 6.04018035 10.38332460 9.19414680 8.56221390 14.11707150 11.08996780 5.48497515 17.70610470 7.40740960 6.78931995 18.02243040 7.71634980 9.68737155 18.16931850 5.16849400 4.90035555 6.11676750 9.96382860 5.77748685 6.70028730 11.55258200 5.26299825 7.69499280 10.86050460 2.34499410 7.86950310 7.47308600 5.15556540 8.97577950 7.55209280 3.76653495 7.22092980 7.59069740 3.49770270 3.32221980 9.23537560 2.66844330 3.65186010 8.75659640 4.35220020 4.79017470 8.31544940 3.06508140 5.24434620 11.68434820 1.62333930 3.15210210 11.68119020 4.48074225 11.31809820 11.17990960 4.06643070 10.79302920 11.95693800 6.32988240 14.22275700 8.44859180 6.21248025 13.56590760 9.14018260 3.97001400 10.31368740 7.45527980 6.67661100 12.44173740 7.75336460 7.86923550 9.43540050 9.52394540 8.39731395 10.86375120 9.80202480 9.22139295 14.83973190 11.38115820 4.82989560 14.29137450 11.53091860 6.38432790 19.21672980 12.81097800 8.38494150 20.36463570 12.40577580 7.10293950 18.45636060 12.51573100 4.59954060 16.45790760 11.43136720 8.40795900 15.83809290 10.87891940 6.85485210 16.01900160 12.62161580 7.14904920 17.81976180 16.53120460 6.84668100 17.90424270 15.63290600 8.38176840 16.88045400 15.03961440 7.05987615 19.38189540 15.04605720 4.39028895 20.70893700 16.04165760 7.52124225 19.41158670 8.35058020 5.06535120 20.24099550 8.04473720 7.33887045 15.86638770 5.78393820 5.95434285 16.87398570 7.28058520 4.26835965 15.84931860 8.33000800 8.48249625 16.44916470 5.95221080 8.56295715 18.21866640 8.68824220 9.91549290 18.83289240 7.13426080 9.88787625 18.90783270 5.39096540 4.23764790 18.45552270 4.41390660 5.51949900 -------------------------------------------------------------------------------------------------------- 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 563017. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7985. 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 2390 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) : 0.1451339E+04 (-0.4422552E+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 = 14857.70328931 -Hartree energ DENC = -20373.46083449 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.27579881 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.00575697 eigenvalues EBANDS = -1103.02329497 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1451.33915387 eV energy without entropy = 1451.34491084 energy(sigma->0) = 1451.34107286 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 426 total energy-change (2. order) :-0.1223532E+04 (-0.1147482E+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 = 14857.70328931 -Hartree energ DENC = -20373.46083449 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.27579881 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.05452873 eigenvalues EBANDS = -2326.61569487 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 227.80703968 eV energy without entropy = 227.75251095 energy(sigma->0) = 227.78886343 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.5931444E+03 (-0.5898340E+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 = 14857.70328931 -Hartree energ DENC = -20373.46083449 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.27579881 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03207769 eigenvalues EBANDS = -2919.73760581 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -365.33732231 eV energy without entropy = -365.36940000 energy(sigma->0) = -365.34801487 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.6783958E+02 (-0.6758497E+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 = 14857.70328931 -Hartree energ DENC = -20373.46083449 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.27579881 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03917441 eigenvalues EBANDS = -2987.58428031 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.17690009 eV energy without entropy = -433.21607450 energy(sigma->0) = -433.18995823 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1483005E+01 (-0.1480597E+01) number of electron 184.0000050 magnetization augmentation part 8.2885562 magnetization Broyden mixing: rms(total) = 0.42654E+01 rms(broyden)= 0.42629E+01 rms(prec ) = 0.44251E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14857.70328931 -Hartree energ DENC = -20373.46083449 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.27579881 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03956715 eigenvalues EBANDS = -2989.06767785 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.65990489 eV energy without entropy = -434.69947204 energy(sigma->0) = -434.67309394 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4583210E+02 (-0.1483714E+02) number of electron 184.0000033 magnetization augmentation part 6.3918500 magnetization Broyden mixing: rms(total) = 0.20822E+01 rms(broyden)= 0.20814E+01 rms(prec ) = 0.21205E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1509 1.1509 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14857.70328931 -Hartree energ DENC = -20801.77700598 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.52471373 PAW double counting = 10132.21002270 -9986.72427621 entropy T*S EENTRO = 0.05009595 eigenvalues EBANDS = -2535.05634681 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.82780171 eV energy without entropy = -388.87789766 energy(sigma->0) = -388.84450036 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3438108E+01 (-0.1334349E+01) number of electron 184.0000033 magnetization augmentation part 6.1014341 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= 1.2868 1.2868 1.2868 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14857.70328931 -Hartree energ DENC = -20944.67330912 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.68653296 PAW double counting = 15039.51228012 -14894.74926256 entropy T*S EENTRO = 0.03509385 eigenvalues EBANDS = -2396.14602414 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.38969398 eV energy without entropy = -385.42478784 energy(sigma->0) = -385.40139193 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1443627E+01 (-0.2522804E+00) number of electron 184.0000034 magnetization augmentation part 6.1977071 magnetization Broyden mixing: rms(total) = 0.43753E+00 rms(broyden)= 0.43745E+00 rms(prec ) = 0.45679E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4640 2.2505 1.0707 1.0707 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14857.70328931 -Hartree energ DENC = -21018.57863014 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.65687372 PAW double counting = 17269.55676707 -17125.00824052 entropy T*S EENTRO = 0.03756260 eigenvalues EBANDS = -2324.55539420 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.94606657 eV energy without entropy = -383.98362917 energy(sigma->0) = -383.95858743 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5353344E+00 (-0.1642763E+00) number of electron 184.0000034 magnetization augmentation part 6.1703893 magnetization Broyden mixing: rms(total) = 0.13027E+00 rms(broyden)= 0.13013E+00 rms(prec ) = 0.14866E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3187 2.2886 1.1119 0.9373 0.9373 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14857.70328931 -Hartree energ DENC = -21100.08201525 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.75678387 PAW double counting = 18941.07885248 -18796.83614282 entropy T*S EENTRO = 0.01632459 eigenvalues EBANDS = -2246.28952998 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41073219 eV energy without entropy = -383.42705679 energy(sigma->0) = -383.41617372 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.8679087E-01 (-0.1639889E-01) number of electron 184.0000034 magnetization augmentation part 6.1605595 magnetization Broyden mixing: rms(total) = 0.11708E+00 rms(broyden)= 0.11699E+00 rms(prec ) = 0.13546E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2281 2.2584 1.1912 0.8951 0.8980 0.8980 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14857.70328931 -Hartree energ DENC = -21118.80283368 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.26599043 PAW double counting = 19030.30956815 -18886.04200914 entropy T*S EENTRO = 0.04863031 eigenvalues EBANDS = -2228.04828230 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.32394132 eV energy without entropy = -383.37257163 energy(sigma->0) = -383.34015143 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.1538800E-01 (-0.5297098E-01) number of electron 184.0000034 magnetization augmentation part 6.1612796 magnetization Broyden mixing: rms(total) = 0.82080E-01 rms(broyden)= 0.81845E-01 rms(prec ) = 0.97279E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1337 2.2858 1.2745 0.8925 0.8925 0.7286 0.7286 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14857.70328931 -Hartree energ DENC = -21128.35803295 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.40485540 PAW double counting = 19022.77930938 -18878.47396902 entropy T*S EENTRO = 0.04407444 eigenvalues EBANDS = -2218.64978548 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.30855333 eV energy without entropy = -383.35262777 energy(sigma->0) = -383.32324481 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.2996506E-01 (-0.2935028E-02) number of electron 184.0000034 magnetization augmentation part 6.1587289 magnetization Broyden mixing: rms(total) = 0.76948E-01 rms(broyden)= 0.76898E-01 rms(prec ) = 0.91724E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1572 2.1306 1.7051 1.0666 1.0666 0.7373 0.6972 0.6972 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14857.70328931 -Hartree energ DENC = -21139.50977755 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.65454091 PAW double counting = 19051.26498706 -18906.93664088 entropy T*S EENTRO = 0.05403983 eigenvalues EBANDS = -2207.75073254 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.27858827 eV energy without entropy = -383.33262810 energy(sigma->0) = -383.29660155 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 381 total energy-change (2. order) : 0.1495182E-01 (-0.5756329E-02) number of electron 184.0000034 magnetization augmentation part 6.1534113 magnetization Broyden mixing: rms(total) = 0.67351E-01 rms(broyden)= 0.67066E-01 rms(prec ) = 0.80870E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1704 2.2795 2.2795 1.1033 1.1033 0.8311 0.6384 0.6384 0.4901 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14857.70328931 -Hartree energ DENC = -21152.77053169 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.86554112 PAW double counting = 19023.25038136 -18878.88325536 entropy T*S EENTRO = 0.04942964 eigenvalues EBANDS = -2194.72019643 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.26363645 eV energy without entropy = -383.31306610 energy(sigma->0) = -383.28011300 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.1534206E-01 (-0.1516928E-02) number of electron 184.0000034 magnetization augmentation part 6.1533531 magnetization Broyden mixing: rms(total) = 0.24651E-01 rms(broyden)= 0.24510E-01 rms(prec ) = 0.36525E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2056 2.5875 2.5875 1.1291 1.1291 1.0123 0.6408 0.6408 0.5617 0.5617 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14857.70328931 -Hartree energ DENC = -21167.59996883 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.09585582 PAW double counting = 19010.10877820 -18865.70270755 entropy T*S EENTRO = 0.05013815 eigenvalues EBANDS = -2180.14538509 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.24829439 eV energy without entropy = -383.29843255 energy(sigma->0) = -383.26500711 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.3696479E-03 (-0.2496786E-02) number of electron 184.0000034 magnetization augmentation part 6.1517553 magnetization Broyden mixing: rms(total) = 0.33799E-01 rms(broyden)= 0.33715E-01 rms(prec ) = 0.40821E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1720 2.7024 2.7024 1.0795 1.0795 1.0117 1.0117 0.6299 0.6299 0.4608 0.4120 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14857.70328931 -Hartree energ DENC = -21181.63998824 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.30783520 PAW double counting = 19002.75482835 -18858.32738543 entropy T*S EENTRO = 0.05007553 eigenvalues EBANDS = -2166.33902435 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.24866404 eV energy without entropy = -383.29873957 energy(sigma->0) = -383.26535588 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.1664819E-02 (-0.6324539E-03) number of electron 184.0000034 magnetization augmentation part 6.1508044 magnetization Broyden mixing: rms(total) = 0.15531E-01 rms(broyden)= 0.15444E-01 rms(prec ) = 0.22534E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1959 3.2756 2.5283 1.1413 1.1413 0.9961 0.9961 0.9355 0.6464 0.6464 0.4238 0.4238 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14857.70328931 -Hartree energ DENC = -21187.57849313 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.37195369 PAW double counting = 18991.68142948 -18847.24738045 entropy T*S EENTRO = 0.04982718 eigenvalues EBANDS = -2160.47266054 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.25032886 eV energy without entropy = -383.30015604 energy(sigma->0) = -383.26693792 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.8589444E-02 (-0.3268636E-03) number of electron 184.0000034 magnetization augmentation part 6.1503351 magnetization Broyden mixing: rms(total) = 0.13298E-01 rms(broyden)= 0.13291E-01 rms(prec ) = 0.17958E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2953 4.0205 2.4794 1.8361 1.1205 1.1205 0.9967 0.9967 0.8497 0.6397 0.6397 0.4221 0.4221 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14857.70328931 -Hartree energ DENC = -21196.95103539 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.45197569 PAW double counting = 18974.71218443 -18830.26827963 entropy T*S EENTRO = 0.04985370 eigenvalues EBANDS = -2151.19861202 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.25891830 eV energy without entropy = -383.30877201 energy(sigma->0) = -383.27553620 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1133200E-01 (-0.3770086E-03) number of electron 184.0000034 magnetization augmentation part 6.1496288 magnetization Broyden mixing: rms(total) = 0.75422E-02 rms(broyden)= 0.75314E-02 rms(prec ) = 0.99714E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4084 5.1957 2.5654 2.2939 1.1760 1.0982 1.0982 0.9845 0.8849 0.8849 0.6407 0.6407 0.4232 0.4232 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14857.70328931 -Hartree energ DENC = -21206.27158361 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.51813103 PAW double counting = 18964.46782310 -18820.02100292 entropy T*S EENTRO = 0.05014432 eigenvalues EBANDS = -2141.95875713 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.27025030 eV energy without entropy = -383.32039462 energy(sigma->0) = -383.28696508 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.9771465E-02 (-0.3040882E-03) number of electron 184.0000034 magnetization augmentation part 6.1504466 magnetization Broyden mixing: rms(total) = 0.14142E-01 rms(broyden)= 0.14097E-01 rms(prec ) = 0.16049E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3876 5.4880 2.5407 2.3341 1.2486 1.1458 1.1458 0.9637 0.9117 0.9117 0.6373 0.6373 0.6184 0.4218 0.4218 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14857.70328931 -Hartree energ DENC = -21211.19316032 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.52835430 PAW double counting = 18958.64992093 -18814.20091377 entropy T*S EENTRO = 0.05105268 eigenvalues EBANDS = -2137.06027050 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.28002177 eV energy without entropy = -383.33107445 energy(sigma->0) = -383.29703933 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.4322969E-02 (-0.7654766E-04) number of electron 184.0000034 magnetization augmentation part 6.1501608 magnetization Broyden mixing: rms(total) = 0.62667E-02 rms(broyden)= 0.62469E-02 rms(prec ) = 0.71776E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4090 5.7672 2.5836 2.5836 1.2784 1.2784 1.2308 1.0016 1.0016 0.7673 0.7673 0.6349 0.6349 0.7601 0.4227 0.4227 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14857.70328931 -Hartree energ DENC = -21212.09192973 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.52643614 PAW double counting = 18961.51469671 -18817.06585947 entropy T*S EENTRO = 0.05052857 eigenvalues EBANDS = -2136.16321186 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.28434473 eV energy without entropy = -383.33487330 energy(sigma->0) = -383.30118759 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.5533634E-02 (-0.2922875E-04) number of electron 184.0000034 magnetization augmentation part 6.1498093 magnetization Broyden mixing: rms(total) = 0.47248E-02 rms(broyden)= 0.47231E-02 rms(prec ) = 0.54722E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4875 6.4550 3.1455 2.4099 1.8015 1.2694 1.2694 1.0102 1.0102 0.8698 0.8698 0.6367 0.6367 0.8274 0.7440 0.4224 0.4224 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14857.70328931 -Hartree energ DENC = -21213.07380940 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.52392263 PAW double counting = 18968.23241829 -18823.78504360 entropy T*S EENTRO = 0.05050523 eigenvalues EBANDS = -2135.18286643 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.28987837 eV energy without entropy = -383.34038360 energy(sigma->0) = -383.30671344 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.5112452E-02 (-0.4812919E-04) number of electron 184.0000034 magnetization augmentation part 6.1497010 magnetization Broyden mixing: rms(total) = 0.23261E-02 rms(broyden)= 0.23042E-02 rms(prec ) = 0.27529E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5195 7.0097 3.4792 2.4082 2.1115 1.1019 1.1019 1.1492 1.1492 0.9506 0.9506 0.8302 0.8302 0.6366 0.6366 0.6403 0.4224 0.4224 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14857.70328931 -Hartree energ DENC = -21213.88792770 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.51540055 PAW double counting = 18971.97447223 -18827.52641686 entropy T*S EENTRO = 0.05025347 eigenvalues EBANDS = -2134.36576742 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.29499082 eV energy without entropy = -383.34524429 energy(sigma->0) = -383.31174198 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.2125440E-02 (-0.9778210E-05) number of electron 184.0000034 magnetization augmentation part 6.1496303 magnetization Broyden mixing: rms(total) = 0.18417E-02 rms(broyden)= 0.18408E-02 rms(prec ) = 0.21210E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5064 7.2427 3.5242 2.2610 2.2610 1.2152 1.2152 1.1304 1.1304 0.8769 0.8769 0.6369 0.6369 0.8878 0.8878 0.7432 0.7432 0.4224 0.4224 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14857.70328931 -Hartree energ DENC = -21214.20365730 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.51306416 PAW double counting = 18973.86816131 -18829.41977880 entropy T*S EENTRO = 0.05026225 eigenvalues EBANDS = -2134.05016279 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.29711626 eV energy without entropy = -383.34737851 energy(sigma->0) = -383.31387034 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 264 total energy-change (2. order) :-0.9357856E-03 (-0.2760773E-05) number of electron 184.0000034 magnetization augmentation part 6.1495638 magnetization Broyden mixing: rms(total) = 0.21180E-02 rms(broyden)= 0.21170E-02 rms(prec ) = 0.24141E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5926 7.7656 4.0449 2.4745 2.4745 1.4262 1.4262 1.1210 1.1210 0.6367 0.6367 0.8528 0.8528 1.0053 1.0053 0.9530 0.9530 0.6652 0.4224 0.4224 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14857.70328931 -Hartree energ DENC = -21214.28575170 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.51156835 PAW double counting = 18973.56617808 -18829.11754479 entropy T*S EENTRO = 0.05025321 eigenvalues EBANDS = -2133.96775010 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.29805205 eV energy without entropy = -383.34830525 energy(sigma->0) = -383.31480311 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 273 total energy-change (2. order) :-0.1487379E-02 (-0.8993777E-05) number of electron 184.0000034 magnetization augmentation part 6.1495482 magnetization Broyden mixing: rms(total) = 0.11021E-02 rms(broyden)= 0.11007E-02 rms(prec ) = 0.12494E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6028 7.8684 4.6024 2.5389 2.5389 1.5180 1.5180 0.6367 0.6367 1.0230 1.0230 0.8793 0.8793 1.1022 1.0082 1.0082 0.9225 0.8474 0.6600 0.4224 0.4224 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14857.70328931 -Hartree energ DENC = -21214.37787307 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.50831648 PAW double counting = 18973.60699244 -18829.15831352 entropy T*S EENTRO = 0.05029483 eigenvalues EBANDS = -2133.87395150 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.29953943 eV energy without entropy = -383.34983425 energy(sigma->0) = -383.31630437 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.3916481E-03 (-0.1024416E-05) number of electron 184.0000034 magnetization augmentation part 6.1495414 magnetization Broyden mixing: rms(total) = 0.49634E-03 rms(broyden)= 0.49107E-03 rms(prec ) = 0.58216E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6321 8.1806 4.7491 2.6392 2.6392 1.5040 1.5040 1.2215 1.2215 1.1631 1.1631 0.6367 0.6367 0.8579 0.8579 1.0559 0.9443 0.9443 0.8420 0.6684 0.4224 0.4224 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14857.70328931 -Hartree energ DENC = -21214.42154580 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.50772369 PAW double counting = 18973.35163836 -18828.90305561 entropy T*S EENTRO = 0.05032340 eigenvalues EBANDS = -2133.83001002 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.29993107 eV energy without entropy = -383.35025448 energy(sigma->0) = -383.31670554 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.2806959E-03 (-0.1742663E-05) number of electron 184.0000034 magnetization augmentation part 6.1496324 magnetization Broyden mixing: rms(total) = 0.61045E-03 rms(broyden)= 0.60834E-03 rms(prec ) = 0.69395E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6295 8.2106 5.1417 2.5940 2.5940 1.6914 1.6914 1.3731 1.1225 1.1225 1.1283 1.1283 0.6367 0.6367 0.8605 0.8605 0.9178 0.9178 0.8530 0.8530 0.6707 0.4224 0.4224 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14857.70328931 -Hartree energ DENC = -21214.46591478 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.50757157 PAW double counting = 18972.82583306 -18828.37707062 entropy T*S EENTRO = 0.05033209 eigenvalues EBANDS = -2133.78595799 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.30021177 eV energy without entropy = -383.35054386 energy(sigma->0) = -383.31698913 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.9445078E-04 (-0.3611189E-06) number of electron 184.0000034 magnetization augmentation part 6.1496024 magnetization Broyden mixing: rms(total) = 0.31408E-03 rms(broyden)= 0.31314E-03 rms(prec ) = 0.35453E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6472 8.3778 5.3464 2.9235 2.5871 1.9624 1.9624 1.0994 1.0994 0.6367 0.6367 0.8577 0.8577 1.1674 1.1674 1.0143 1.0143 0.9365 0.9365 0.9863 0.4224 0.4224 0.8056 0.6642 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14857.70328931 -Hartree energ DENC = -21214.48125894 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.50786730 PAW double counting = 18972.98456863 -18828.53598217 entropy T*S EENTRO = 0.05031905 eigenvalues EBANDS = -2133.77081500 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.30030622 eV energy without entropy = -383.35062527 energy(sigma->0) = -383.31707924 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 192 total energy-change (2. order) :-0.9347098E-04 (-0.2641998E-06) number of electron 184.0000034 magnetization augmentation part 6.1495990 magnetization Broyden mixing: rms(total) = 0.18601E-03 rms(broyden)= 0.18597E-03 rms(prec ) = 0.22033E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6744 8.5398 5.7603 3.2844 2.5136 2.2195 1.2658 1.2658 1.3607 1.2275 1.2275 1.1786 1.1786 0.6367 0.6367 0.8594 0.8594 1.0819 0.9206 0.9206 0.4224 0.4224 0.8816 0.8569 0.6642 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14857.70328931 -Hartree energ DENC = -21214.49312725 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.50784502 PAW double counting = 18972.57558579 -18828.12700222 entropy T*S EENTRO = 0.05032290 eigenvalues EBANDS = -2133.75901884 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.30039969 eV energy without entropy = -383.35072259 energy(sigma->0) = -383.31717399 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.5608653E-04 (-0.2748226E-06) number of electron 184.0000034 magnetization augmentation part 6.1495921 magnetization Broyden mixing: rms(total) = 0.22819E-03 rms(broyden)= 0.22803E-03 rms(prec ) = 0.24907E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6811 8.5306 6.0299 3.5033 2.4518 2.4518 1.7087 1.7087 1.1609 1.1609 0.6367 0.6367 0.8604 0.8604 1.1111 1.1111 1.0131 1.0131 0.4224 0.4224 0.9667 0.9667 0.9852 0.8707 0.7800 0.6646 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14857.70328931 -Hartree energ DENC = -21214.50139100 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.50782565 PAW double counting = 18972.49059392 -18828.04202727 entropy T*S EENTRO = 0.05032670 eigenvalues EBANDS = -2133.75077869 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.30045578 eV energy without entropy = -383.35078248 energy(sigma->0) = -383.31723134 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.2803126E-04 (-0.7449792E-07) number of electron 184.0000034 magnetization augmentation part 6.1495822 magnetization Broyden mixing: rms(total) = 0.13390E-03 rms(broyden)= 0.13383E-03 rms(prec ) = 0.14730E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7186 8.7563 6.2893 3.9929 2.5209 2.5209 1.7949 1.7949 1.2435 1.2435 1.2695 1.1058 1.1058 0.6367 0.6367 0.8623 0.8623 1.0856 1.0856 0.4224 0.4224 0.9109 0.9109 0.9009 0.8225 0.8225 0.6646 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14857.70328931 -Hartree energ DENC = -21214.51105235 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.50799027 PAW double counting = 18972.60550752 -18828.15695376 entropy T*S EENTRO = 0.05032363 eigenvalues EBANDS = -2133.74129403 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.30048381 eV energy without entropy = -383.35080744 energy(sigma->0) = -383.31725835 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1895374E-04 (-0.1288985E-06) number of electron 184.0000034 magnetization augmentation part 6.1495719 magnetization Broyden mixing: rms(total) = 0.12679E-03 rms(broyden)= 0.12641E-03 rms(prec ) = 0.13825E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6985 8.7964 6.4062 4.0676 2.5521 2.5521 1.8120 1.8120 1.1984 1.1984 1.3266 0.6367 0.6367 1.0637 1.0637 0.8673 0.8673 0.4224 0.4224 1.0615 1.0615 0.9111 0.9111 0.9385 0.9385 0.8350 0.8350 0.6642 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14857.70328931 -Hartree energ DENC = -21214.51961058 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.50803702 PAW double counting = 18972.66856704 -18828.22000235 entropy T*S EENTRO = 0.05031668 eigenvalues EBANDS = -2133.73280549 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.30050276 eV energy without entropy = -383.35081944 energy(sigma->0) = -383.31727499 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.5024065E-05 (-0.2799157E-07) number of electron 184.0000034 magnetization augmentation part 6.1495719 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14857.70328931 -Hartree energ DENC = -21214.51805494 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.50792228 PAW double counting = 18972.66494002 -18828.21635508 entropy T*S EENTRO = 0.05032034 eigenvalues EBANDS = -2133.73427531 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.30050779 eV energy without entropy = -383.35082813 energy(sigma->0) = -383.31728123 -------------------------------------------------------------------------------------------------------- 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 -57.5741 2 -57.4118 3 -57.9599 4 -57.6531 5 -57.5422 6 -58.0335 7 -93.0545 8 -93.5127 9 -93.0353 10 -92.7801 11 -92.7489 12 -93.1931 13 -93.5896 14 -93.1310 15 -92.8023 16 -92.7746 17 -79.3550 18 -79.6949 19 -80.4228 20 -80.2375 21 -79.5707 22 -79.8314 23 -80.5175 24 -80.3045 25 -71.9682 26 -72.1863 27 -72.2475 28 -71.9202 29 -72.1393 30 -72.2997 31 -41.6896 32 -41.5965 33 -43.3994 34 -41.2077 35 -41.1644 36 -41.2680 37 -41.7576 38 -41.7925 39 -41.7275 40 -44.7455 41 -44.6824 42 -39.7373 43 -39.7220 44 -39.7426 45 -39.7728 46 -39.6957 47 -39.7827 48 -42.8938 49 -42.9116 50 -42.9220 51 -43.0219 52 -41.7861 53 -41.7019 54 -43.5849 55 -41.4410 56 -41.4560 57 -41.5721 58 -41.8260 59 -41.8562 60 -41.8056 61 -44.8369 62 -44.7470 63 -39.9133 64 -39.8340 65 -39.8237 66 -39.8074 67 -39.7277 68 -39.7792 69 -42.8898 70 -42.8919 71 -43.0185 72 -43.0339 E-fermi : -5.1640 XC(G=0): -1.0251 alpha+bet : -0.5867 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.0774 2.00000 2 -24.9991 2.00000 3 -24.5270 2.00000 4 -24.4426 2.00000 5 -24.1971 2.00000 6 -24.0482 2.00000 7 -23.6860 2.00000 8 -23.5158 2.00000 9 -20.5759 2.00000 10 -20.4987 2.00000 11 -20.3326 2.00000 12 -20.3082 2.00000 13 -19.5543 2.00000 14 -19.5358 2.00000 15 -17.3226 2.00000 16 -17.2195 2.00000 17 -16.8625 2.00000 18 -16.6900 2.00000 19 -16.4610 2.00000 20 -16.2642 2.00000 21 -13.7356 2.00000 22 -13.5857 2.00000 23 -13.3878 2.00000 24 -13.2218 2.00000 25 -12.8193 2.00000 26 -12.7471 2.00000 27 -12.5801 2.00000 28 -12.5052 2.00000 29 -12.2785 2.00000 30 -12.1353 2.00000 31 -11.7188 2.00000 32 -11.6247 2.00000 33 -11.4286 2.00000 34 -11.3454 2.00000 35 -11.2916 2.00000 36 -11.2865 2.00000 37 -10.5724 2.00000 38 -10.5173 2.00000 39 -10.2622 2.00000 40 -10.1687 2.00000 41 -10.0439 2.00000 42 -9.9156 2.00000 43 -9.8700 2.00000 44 -9.7769 2.00000 45 -9.6742 2.00000 46 -9.6619 2.00000 47 -9.5764 2.00000 48 -9.5421 2.00000 49 -9.4396 2.00000 50 -9.4001 2.00000 51 -9.3142 2.00000 52 -9.2397 2.00000 53 -9.1664 2.00000 54 -9.0888 2.00000 55 -9.0638 2.00000 56 -8.9235 2.00000 57 -8.8314 2.00000 58 -8.6981 2.00000 59 -8.6435 2.00000 60 -8.6300 2.00000 61 -8.4807 2.00000 62 -8.4508 2.00000 63 -8.2136 2.00000 64 -8.1633 2.00000 65 -8.1187 2.00000 66 -8.0591 2.00000 67 -7.9166 2.00000 68 -7.9129 2.00000 69 -7.8675 2.00000 70 -7.7800 2.00000 71 -7.5354 2.00000 72 -7.4627 2.00000 73 -7.4481 2.00000 74 -7.3439 2.00000 75 -7.2058 2.00000 76 -7.1197 2.00000 77 -7.0516 2.00000 78 -7.0236 2.00000 79 -6.8918 2.00000 80 -6.8408 2.00000 81 -6.7994 2.00000 82 -6.7233 2.00000 83 -6.7177 2.00000 84 -6.5501 2.00000 85 -6.1224 2.00000 86 -6.0509 2.00000 87 -5.9349 2.00000 88 -5.8782 2.00001 89 -5.3739 2.05905 90 -5.3684 2.05454 91 -5.3292 1.99281 92 -5.2969 1.89360 93 -0.8346 -0.00000 94 -0.7565 -0.00000 95 -0.3783 -0.00000 96 -0.2882 -0.00000 97 -0.1870 -0.00000 98 -0.1084 -0.00000 99 -0.0398 -0.00000 100 0.0100 -0.00000 101 0.1581 -0.00000 102 0.2608 0.00000 103 0.2843 0.00000 104 0.3462 0.00000 105 0.3890 0.00000 106 0.4131 0.00000 107 0.5276 0.00000 108 0.5526 0.00000 109 0.5785 0.00000 110 0.6202 0.00000 111 0.6682 0.00000 112 0.6776 0.00000 113 0.6872 0.00000 114 0.7124 0.00000 115 0.7537 0.00000 116 0.7911 0.00000 117 0.8120 0.00000 118 0.8266 0.00000 119 0.8492 0.00000 120 0.8669 0.00000 121 0.9156 0.00000 122 0.9249 0.00000 123 0.9530 0.00000 124 1.0603 0.00000 125 1.0823 0.00000 126 1.0852 0.00000 127 1.0979 0.00000 128 1.1287 0.00000 129 1.1548 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 7.240 -3.066 0.101 0.203 -0.039 0.015 0.032 -0.006 -3.066 1.326 -0.076 -0.160 0.038 -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 0.038 -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 4939.09462 4296.37889 5622.21698 686.91451 -460.66993 1308.05688 Hartree 6898.37825 6433.78395 7882.35554 586.92423 -389.50391 1255.60583 E(xc) -724.00731 -724.40847 -724.17945 0.27516 -0.30030 0.00736 Local -13828.00484-12719.42850-15472.95565 -1266.53286 828.42735 -2565.64892 n-local -65.30301 -62.82624 -64.63222 -0.34647 -0.22838 -1.69233 augment 10.91547 10.18775 10.07752 -0.33991 1.45287 -0.02998 Kinetic 2747.34163 2742.94509 2724.14775 -6.36605 21.09669 4.70530 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -8.8224389 -10.6047814 -10.2067788 0.5286204 0.2743753 1.0041315 in kB -1.5705680 -1.8878600 -1.8170077 0.0941048 0.0488442 0.1787552 external PRESSURE = -1.7584786 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 0.508E-04 -.287E-04 0.667E-04 0.599E+02 0.183E+03 0.281E+02 -.596E+02 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-.298E+02 -.575E+02 -.561E+02 0.311E+02 0.644E+02 0.578E+02 -.132E+01 -.685E+01 -.169E+01 -.904E-05 0.947E-05 -.168E-04 -.769E+02 0.576E+02 -.454E+02 0.825E+02 -.617E+02 0.469E+02 -.565E+01 0.413E+01 -.150E+01 0.133E-06 0.361E-05 -.328E-04 -.712E+02 0.121E+02 0.651E+02 0.763E+02 -.105E+02 -.699E+02 -.516E+01 -.154E+01 0.478E+01 -.261E-04 0.278E-04 0.386E-04 -.359E+02 0.838E+02 -.329E+02 0.378E+02 -.892E+02 0.372E+02 -.195E+01 0.539E+01 -.433E+01 -.191E-04 0.627E-04 -.561E-05 ----------------------------------------------------------------------------------------------- 0.386E+02 -.584E+02 -.317E+02 -.995E-13 -.227E-12 0.121E-12 -.386E+02 0.583E+02 0.317E+02 0.596E-03 -.136E-02 -.932E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.46491 10.53602 4.90017 0.004867 -0.000973 -0.001772 8.02434 7.93279 4.16802 0.000324 -0.002268 0.004369 4.11770 9.11129 3.41921 -0.002306 -0.001018 -0.002774 19.34401 12.78138 7.28915 0.074968 0.028915 -0.002393 16.47271 11.63550 7.33012 0.097723 -0.044196 0.145133 17.84270 15.52250 7.28752 0.000937 0.000357 -0.003158 8.08319 9.79656 4.27356 -0.000937 -0.002839 -0.005527 5.06407 10.70530 3.68533 0.001632 -0.000092 0.001637 10.82738 10.78055 5.41414 -0.025647 0.018412 -0.009316 13.48720 9.48318 5.41511 -0.004810 0.027298 -0.036430 11.25645 8.43881 7.28288 -0.011375 -0.032281 0.006457 18.16660 11.50609 6.57530 0.093078 0.019713 0.034732 19.27028 14.51296 6.61654 0.005052 0.016082 -0.005042 19.06515 8.45075 6.51692 0.018416 -0.026178 0.001264 17.12085 6.42119 5.46115 -0.034173 0.039127 -0.003278 16.96231 7.34157 8.38311 0.063956 -0.006629 0.092107 8.46085 10.45823 2.80621 -0.003000 -0.013382 -0.008939 9.28270 10.20296 5.33716 -0.015360 0.005418 -0.004724 5.79951 11.22339 2.27193 0.000377 0.006903 0.001281 4.00372 11.92730 4.08957 -0.002288 -0.004082 0.005117 18.08263 11.67017 4.92863 -0.033710 0.014943 0.042733 18.74837 10.00856 6.93485 0.020315 0.011754 -0.005339 19.14240 14.29741 4.95924 0.014236 -0.005813 -0.003288 20.69760 15.34075 6.85219 0.003724 0.009762 -0.001819 11.86566 9.52115 6.04018 -0.043591 -0.021755 -0.000318 10.38332 9.19415 8.56221 -0.006273 -0.001175 0.010274 14.11707 11.08997 5.48498 -0.224341 0.024707 -0.125369 17.70610 7.40741 6.78932 -0.009967 -0.006819 -0.028846 18.02243 7.71635 9.68737 0.005069 0.006634 -0.002091 18.16932 5.16849 4.90036 -0.004894 -0.009114 -0.004330 6.11677 9.96383 5.77749 -0.001147 0.001321 -0.002604 6.70029 11.55258 5.26300 0.000421 0.001102 -0.005746 7.69499 10.86050 2.34499 0.000738 -0.000137 -0.002913 7.86950 7.47309 5.15557 -0.001439 -0.005277 0.003950 8.97578 7.55209 3.76653 0.001255 -0.003081 0.001461 7.22093 7.59070 3.49770 0.000122 0.003552 0.001654 3.32222 9.23538 2.66844 -0.001362 0.001431 -0.000841 3.65186 8.75660 4.35220 -0.001746 0.003161 -0.001949 4.79017 8.31545 3.06508 -0.003571 -0.005373 -0.001736 5.24435 11.68435 1.62334 -0.003513 0.002376 -0.000187 3.15210 11.68119 4.48074 -0.004278 -0.009029 0.004735 11.31810 11.17991 4.06643 0.000257 0.000989 -0.006006 10.79303 11.95694 6.32988 0.004051 0.006768 0.008986 14.22276 8.44859 6.21248 -0.002246 0.037092 -0.024420 13.56591 9.14018 3.97001 -0.030884 -0.094305 -0.096513 10.31369 7.45528 6.67661 -0.001595 -0.002443 0.004332 12.44174 7.75336 7.86924 0.004110 0.001297 -0.000343 9.43540 9.52395 8.39731 -0.015336 0.003443 -0.002684 10.86375 9.80202 9.22139 -0.000345 0.011129 0.011600 14.83973 11.38116 4.82990 -0.003470 -0.037600 -0.127209 14.29137 11.53092 6.38433 -0.272226 0.036567 -0.070721 19.21673 12.81098 8.38494 0.004864 -0.003173 -0.004373 20.36464 12.40578 7.10294 0.062031 0.022795 0.003410 18.45636 12.51573 4.59954 -0.015518 -0.013210 0.005101 16.45791 11.43137 8.40796 0.117813 0.072987 0.120990 15.83809 10.87892 6.85485 0.176623 -0.093192 0.084935 16.01900 12.62162 7.14905 0.028989 0.038506 0.038590 17.81976 16.53120 6.84668 0.001300 -0.003659 0.000038 17.90424 15.63291 8.38177 0.001519 0.001276 -0.003412 16.88045 15.03961 7.05988 -0.003226 0.003295 0.001392 19.38190 15.04606 4.39029 0.001331 -0.002179 -0.002478 20.70894 16.04166 7.52124 -0.002200 0.004837 0.002019 19.41159 8.35058 5.06535 -0.003221 0.002981 0.005926 20.24100 8.04474 7.33887 0.007022 0.000593 0.002098 15.86639 5.78394 5.95434 0.005325 -0.002527 -0.000594 16.87399 7.28059 4.26836 0.003596 -0.006491 0.005827 15.84932 8.33001 8.48250 -0.009055 0.002724 0.004714 16.44916 5.95221 8.56296 -0.002881 0.003091 -0.010447 18.21867 8.68824 9.91549 -0.012299 -0.027162 -0.012132 18.83289 7.13426 9.88788 -0.027580 0.013923 -0.011421 18.90783 5.39097 4.23765 0.010860 -0.000156 -0.015173 18.45552 4.41391 5.51950 0.004908 -0.019655 0.001795 ----------------------------------------------------------------------------------- total drift: 0.007530 -0.044116 -0.004861 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.3005077869 eV energy without entropy= -383.3508281295 energy(sigma->0) = -383.31728123 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.491 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 1.496 0.013 2.181 5 0.675 1.516 0.017 2.208 6 0.671 1.504 0.017 2.193 7 0.667 0.959 0.333 1.960 8 0.672 0.958 0.318 1.948 9 0.678 0.962 0.266 1.905 10 0.679 0.989 0.240 1.908 11 0.679 0.982 0.236 1.897 12 0.666 0.965 0.338 1.969 13 0.672 0.959 0.318 1.950 14 0.674 0.966 0.275 1.915 15 0.679 0.981 0.236 1.896 16 0.679 0.979 0.236 1.895 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 2.948 0.010 4.201 22 1.234 2.978 0.005 4.217 23 1.242 2.953 0.010 4.204 24 1.245 2.944 0.010 4.200 25 0.974 2.197 0.006 3.177 26 0.963 2.236 0.014 3.213 27 0.968 2.235 0.014 3.217 28 0.975 2.196 0.006 3.176 29 0.961 2.239 0.014 3.214 30 0.964 2.234 0.014 3.212 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 0.160 0.004 0.000 0.164 51 0.162 0.004 0.000 0.166 52 0.159 0.002 0.000 0.162 53 0.159 0.002 0.000 0.161 54 0.148 0.006 0.000 0.154 55 0.162 0.002 0.000 0.164 56 0.162 0.002 0.000 0.164 57 0.162 0.002 0.000 0.165 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 0.153 69 0.161 0.004 0.000 0.165 70 0.161 0.004 0.000 0.165 71 0.161 0.004 0.000 0.165 72 0.161 0.004 0.000 0.166 -------------------------------------------------- tot 33.11 55.80 3.04 91.95 total amount of memory used by VASP MPI-rank0 563017. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7985. 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): 723.288 User time (sec): 640.428 System time (sec): 82.860 Elapsed time (sec): 724.932 Maximum memory used (kb): 1303808. Average memory used (kb): N/A Minor page faults: 505977 Major page faults: 0 Voluntary context switches: 12967