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 2024.09.12 20:59:42 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 = 60 ALGO = Normal (blocked Davidson) ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 0.73 0.99 0.32 NPAR = 3 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE Cl 06Sep2000 POTCAR: PAW_PBE H 15Jun2001 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | You use a magnetic or noncollinear calculation, but did not specify | | the initial magnetic moment with the MAGMOM tag. Note that a | | default of 1 will be used for all atoms. This ferromagnetic setup | | may break the symmetry of the crystal, in particular it may rule | | out finding an antiferromagnetic solution. Thence, we recommend | | setting the initial magnetic moment manually or verifying carefully | | that this magnetic setup is desired. | | | ----------------------------------------------------------------------------- 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 Cl 06Sep2000 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 = 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 = 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 10.119 168.010 0.54E-04 0.25E-03 0.48E-07 0 7 10.119 164.674 0.53E-04 0.25E-03 0.47E-07 1 7 10.119 69.222 0.45E-03 0.63E-03 0.13E-06 1 7 10.119 56.786 0.45E-03 0.62E-03 0.13E-06 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 Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 2 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE Cl 06Sep2000 : energy of atom 3 EATOM= -409.7259 kinetic energy error for atom= 0.0089 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 4 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 0.941 0.512 0.443- 59 1.88 2 0.425 0.860 0.429- 3 0.299 0.013 0.603- 47 2.15 4 0.955 0.615 0.952- 5 0.002 0.238 0.433- 69 1.60 49 2.07 6 2.29 25 2.29 16 2.33 58 2.45 20 2.46 32 2.49 6 0.252 0.238 0.318- 49 0.25 43 0.93 63 1.09 32 1.76 5 2.29 24 2.29 8 2.33 7 0.002 0.311 0.064- 40 1.60 56 1.66 23 2.17 8 2.34 27 2.34 18 2.37 8 0.252 0.311 0.188- 63 1.50 48 1.54 56 1.62 43 1.77 6 2.33 7 2.34 26 2.34 10 2.37 9 0.002 0.388 0.437- 70 1.10 29 2.34 10 2.34 16 2.37 10 0.252 0.388 0.314- 9 2.34 28 2.34 8 2.37 56 2.52 11 0.307 0.513 0.699- 12 0.227 0.045 0.838- 13 0.044 0.892 0.543- 14 0.484 0.903 0.898- 52 2.04 15 0.252 0.238 0.818- 40 2.24 34 2.29 17 2.33 23 2.37 16 0.002 0.311 0.564- 5 2.33 17 2.34 36 2.34 9 2.37 17 0.252 0.311 0.688- 60 1.27 54 1.44 15 2.33 16 2.34 19 2.37 18 0.002 0.388 0.937- 56 2.31 38 2.34 19 2.34 7 2.37 19 0.252 0.388 0.814- 54 2.16 37 2.34 18 2.34 17 2.37 20 0.691 0.262 0.417- 25 1.31 69 1.37 24 1.58 5 2.46 21 0.884 0.125 0.347- 22 0.574 0.693 0.777- 30 1.44 23 0.054 0.234 0.986- 40 0.95 7 2.17 15 2.37 24 0.502 0.238 0.433- 32 1.44 20 1.58 25 2.29 6 2.29 25 0.752 0.238 0.318- 69 0.98 20 1.31 24 2.29 5 2.29 27 2.33 26 0.502 0.311 0.064- 48 2.01 34 2.33 8 2.34 27 2.34 37 2.37 27 0.752 0.311 0.188- 62 1.29 25 2.33 26 2.34 7 2.34 29 2.37 28 0.502 0.388 0.437- 46 0.75 57 1.10 10 2.34 29 2.34 29 0.752 0.388 0.314- 62 1.37 46 1.82 9 2.34 28 2.34 27 2.37 30 0.565 0.687 0.645- 22 1.44 31 0.016 0.862 0.903- 68 1.11 32 0.323 0.236 0.473- 24 1.44 49 1.64 6 1.76 43 1.91 5 2.49 33 0.485 0.068 0.437- 34 0.502 0.238 0.933- 15 2.29 35 2.29 26 2.33 35 0.752 0.238 0.818- 34 2.29 36 2.33 36 0.752 0.311 0.688- 35 2.33 16 2.34 38 2.37 37 0.502 0.388 0.937- 19 2.34 38 2.34 26 2.37 38 0.752 0.388 0.814- 18 2.34 37 2.34 36 2.37 39 0.205 0.971 0.079- 40 0.104 0.268 0.983- 23 0.95 7 1.60 15 2.24 41 0.281 0.553 0.428- 73 0.83 42 0.717 0.665 0.348- 43 0.271 0.274 0.326- 63 0.35 6 0.93 49 1.05 8 1.77 32 1.91 44 0.303 0.700 0.401- 45 0.773 0.905 0.633- 46 0.597 0.380 0.440- 28 0.75 57 1.29 29 1.82 47 0.419 0.083 0.676- 3 2.15 48 0.311 0.361 0.117- 66 1.13 56 1.24 8 1.54 26 2.01 49 0.234 0.235 0.335- 6 0.25 43 1.05 32 1.64 5 2.07 50 0.052 0.752 0.685- 51 0.638 0.521 0.549- 52 0.444 0.823 0.898- 14 2.04 53 0.793 0.781 0.092- 54 0.408 0.321 0.759- 17 1.44 19 2.16 55 0.433 0.483 0.061- 56 0.151 0.355 0.106- 48 1.24 66 1.51 8 1.62 7 1.66 18 2.31 10 2.52 57 0.544 0.424 0.485- 28 1.10 46 1.29 58 0.840 0.179 0.570- 5 2.45 59 0.928 0.506 0.615- 1 1.88 60 0.262 0.322 0.573- 17 1.27 61 0.845 0.072 0.602- 62 0.816 0.356 0.222- 27 1.29 29 1.37 63 0.293 0.279 0.299- 43 0.35 6 1.09 8 1.50 64 0.731 0.609 0.550- 65 0.251 0.161 0.543- 66 0.295 0.364 0.014- 48 1.13 56 1.51 67 0.967 0.754 0.449- 68 0.053 0.902 0.934- 31 1.11 69 0.844 0.261 0.352- 25 0.98 20 1.37 5 1.60 70 0.866 0.399 0.458- 9 1.10 71 0.993 0.808 0.446- 72 0.022 0.646 0.677- 73 0.357 0.558 0.375- 41 0.83 74 0.327 0.443 0.165- 75 0.242 0.095 0.725- ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | The distance between some ions is very small. Please check the | | nearest-neighbor list in the OUTCAR file. | | I HOPE YOU KNOW WHAT YOU ARE DOING! | | | ----------------------------------------------------------------------------- LATTYP: Found a simple orthorhombic cell. ALAT = 7.6631000000 B/A-ratio = 1.4142135689 C/A-ratio = 3.3049549138 Lattice vectors: A1 = ( -7.6631000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 0.0000000000, 10.8372600000) A3 = ( 0.0000000000, 25.3262000000, 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 . Analysis of constrained symmetry for selective dynamics: ===================================================================== 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 constrained configuration has the point symmetry C_1 . Analysis of structural, dynamic, and magnetic symmetry: ===================================================================== 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 overall 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 : 2103.2651 direct lattice vectors reciprocal lattice vectors 7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000 0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000 0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246 length of vectors 7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246 position of ions in fractional coordinates (direct lattice) 0.941076600 0.512145930 0.443010720 0.424639550 0.860455540 0.429245570 0.299472080 0.012816040 0.603179130 0.954853710 0.615266150 0.952077030 0.002128210 0.238350550 0.433190650 0.252128210 0.238350550 0.318205250 0.002128210 0.311267910 0.063807790 0.252128210 0.311267910 0.187588110 0.002128210 0.387772040 0.437420240 0.252128210 0.387772040 0.313975660 0.307314270 0.513209750 0.699145030 0.227262670 0.045022450 0.838271280 0.044139600 0.891972880 0.542561630 0.483684200 0.902863870 0.898383890 0.252128210 0.238350550 0.818205250 0.002128210 0.311267910 0.563807790 0.252128210 0.311267910 0.687588110 0.002128210 0.387772040 0.937420240 0.252128210 0.387772040 0.813975660 0.691306220 0.261857850 0.416942550 0.884002530 0.124815030 0.347271690 0.574022440 0.693472580 0.776688570 0.054435020 0.233876150 0.985671250 0.502128210 0.238350550 0.433190650 0.752128210 0.238350550 0.318205250 0.502128210 0.311267910 0.063807790 0.752128210 0.311267910 0.187588110 0.502128210 0.387772040 0.437420240 0.752128210 0.387772040 0.313975660 0.564677200 0.686958060 0.644966960 0.016038110 0.862264000 0.903112360 0.322525310 0.236454600 0.473186560 0.485080920 0.067707640 0.437402420 0.502128210 0.238350550 0.933190650 0.752128210 0.238350550 0.818205250 0.752128210 0.311267910 0.687588110 0.502128210 0.387772040 0.937420240 0.752128210 0.387772040 0.813975660 0.204564660 0.971136280 0.079188940 0.104181660 0.268235200 0.982774800 0.281148280 0.552678650 0.427580440 0.717398070 0.664565970 0.347557070 0.270570700 0.274349030 0.325675020 0.302861770 0.699922380 0.400699480 0.773175460 0.905294150 0.633186290 0.596651150 0.379944990 0.440185160 0.418557860 0.083164680 0.675596790 0.311357110 0.360989160 0.117054000 0.233520340 0.234548560 0.335216540 0.052350370 0.751688020 0.684952550 0.637981540 0.521169210 0.549010690 0.444358050 0.823182820 0.897869180 0.793090940 0.781308750 0.092265420 0.407608870 0.320762860 0.758623730 0.433437010 0.483216290 0.060696580 0.150720880 0.355487680 0.106376170 0.543610660 0.424204990 0.484588630 0.840019770 0.178968370 0.570498330 0.927744890 0.506122670 0.615446430 0.261918370 0.321532390 0.573384330 0.844776410 0.071681690 0.601595080 0.816421130 0.356015010 0.222389900 0.292577110 0.278699380 0.299069050 0.731032840 0.609005390 0.549732100 0.251282500 0.161476440 0.542643160 0.294949170 0.364498270 0.013876670 0.967377550 0.754188440 0.448708700 0.052921800 0.902472380 0.934381690 0.843877010 0.260843490 0.351887050 0.866115440 0.398751350 0.457867920 0.993158060 0.808159300 0.445543490 0.021608430 0.645628830 0.676952890 0.356765380 0.557875310 0.374702280 0.326581030 0.443172360 0.164536990 0.241531630 0.094868140 0.725489660 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 73 73 74 74 75 75 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 3 1 2 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.043498497 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.039484802 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 0.000000000 0.046137123 0.000000000 0.000000000 0.500000000 Length of vectors 0.043498497 0.039484802 0.046137123 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 4 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.333333 0.000000 0.000000 2.000000 0.000000 0.000000 0.500000 1.000000 0.333333 0.000000 0.500000 2.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.043498 0.000000 0.000000 2.000000 0.000000 0.000000 0.046137 1.000000 0.043498 0.000000 0.046137 2.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 225 number of dos NEDOS = 301 number of ions NIONS = 75 non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8 total plane-waves NPLWV = 272160 max r-space proj IRMAX = 1476 max aug-charges IRDMAX= 4525 dimension x,y,z NGX = 40 NGY = 126 NGZ = 54 dimension x,y,z NGXF= 80 NGYF= 252 NGZF= 108 support grid NGXF= 80 NGYF= 252 NGZF= 108 ions per type = 40 15 4 16 NGX,Y,Z is equivalent to a cutoff of 8.68, 8.27, 8.28 a.u. NGXF,Y,Z is equivalent to a cutoff of 17.36, 16.54, 16.57 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 = 2 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. 12.50 41.30 17.67*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 60; 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 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= -0.134E-26a.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 = 28.09 16.00 35.45 1.00 Ionic Valenz ZVAL = 4.00 6.00 7.00 1.00 Atomic Wigner-Seitz radii RWIGS = 1.11 0.73 0.99 0.32 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 NELECT = 294.0000 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 = 0.11E-07 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 28.04 189.25 Fermi-wavevector in a.u.,A,eV,Ry = 0.849622 1.605553 9.821477 0.721858 Thomas-Fermi vector in A = 1.965472 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 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 78 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 : 2103.27 direct lattice vectors reciprocal lattice vectors 7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000 0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000 0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246 length of vectors 7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.167 0.04349850 0.00000000 0.00000000 0.333 0.00000000 0.00000000 0.04613712 0.167 0.04349850 0.00000000 0.04613712 0.333 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.167 0.33333333 0.00000000 0.00000000 0.333 0.00000000 0.00000000 0.50000000 0.167 0.33333333 0.00000000 0.50000000 0.333 position of ions in fractional coordinates (direct lattice) 0.94107660 0.51214593 0.44301072 0.42463955 0.86045554 0.42924557 0.29947208 0.01281604 0.60317913 0.95485371 0.61526615 0.95207703 0.00212821 0.23835055 0.43319065 0.25212821 0.23835055 0.31820525 0.00212821 0.31126791 0.06380779 0.25212821 0.31126791 0.18758811 0.00212821 0.38777204 0.43742024 0.25212821 0.38777204 0.31397566 0.30731427 0.51320975 0.69914503 0.22726267 0.04502245 0.83827128 0.04413960 0.89197288 0.54256163 0.48368420 0.90286387 0.89838389 0.25212821 0.23835055 0.81820525 0.00212821 0.31126791 0.56380779 0.25212821 0.31126791 0.68758811 0.00212821 0.38777204 0.93742024 0.25212821 0.38777204 0.81397566 0.69130622 0.26185785 0.41694255 0.88400253 0.12481503 0.34727169 0.57402244 0.69347258 0.77668857 0.05443502 0.23387615 0.98567125 0.50212821 0.23835055 0.43319065 0.75212821 0.23835055 0.31820525 0.50212821 0.31126791 0.06380779 0.75212821 0.31126791 0.18758811 0.50212821 0.38777204 0.43742024 0.75212821 0.38777204 0.31397566 0.56467720 0.68695806 0.64496696 0.01603811 0.86226400 0.90311236 0.32252531 0.23645460 0.47318656 0.48508092 0.06770764 0.43740242 0.50212821 0.23835055 0.93319065 0.75212821 0.23835055 0.81820525 0.75212821 0.31126791 0.68758811 0.50212821 0.38777204 0.93742024 0.75212821 0.38777204 0.81397566 0.20456466 0.97113628 0.07918894 0.10418166 0.26823520 0.98277480 0.28114828 0.55267865 0.42758044 0.71739807 0.66456597 0.34755707 0.27057070 0.27434903 0.32567502 0.30286177 0.69992238 0.40069948 0.77317546 0.90529415 0.63318629 0.59665115 0.37994499 0.44018516 0.41855786 0.08316468 0.67559679 0.31135711 0.36098916 0.11705400 0.23352034 0.23454856 0.33521654 0.05235037 0.75168802 0.68495255 0.63798154 0.52116921 0.54901069 0.44435805 0.82318282 0.89786918 0.79309094 0.78130875 0.09226542 0.40760887 0.32076286 0.75862373 0.43343701 0.48321629 0.06069658 0.15072088 0.35548768 0.10637617 0.54361066 0.42420499 0.48458863 0.84001977 0.17896837 0.57049833 0.92774489 0.50612267 0.61544643 0.26191837 0.32153239 0.57338433 0.84477641 0.07168169 0.60159508 0.81642113 0.35601501 0.22238990 0.29257711 0.27869938 0.29906905 0.73103284 0.60900539 0.54973210 0.25128250 0.16147644 0.54264316 0.29494917 0.36449827 0.01387667 0.96737755 0.75418844 0.44870870 0.05292180 0.90247238 0.93438169 0.84387701 0.26084349 0.35188705 0.86611544 0.39875135 0.45786792 0.99315806 0.80815930 0.44554349 0.02160843 0.64562883 0.67695289 0.35676538 0.55787531 0.37470228 0.32658103 0.44317236 0.16453699 0.24153163 0.09486814 0.72548966 position of ions in cartesian coordinates (Angst): 7.21156409 12.97071025 4.80102236 3.25405534 21.79206910 4.65184585 2.29488450 0.32458159 6.53680906 7.31713947 15.58235357 10.31790631 0.01630869 6.03651370 4.69459970 1.93208369 6.03651370 3.44847303 0.01630869 7.88323334 0.69150161 1.93208369 7.88323334 2.03294112 0.01630869 9.82079224 4.74043687 1.93208369 9.82079224 3.40263586 2.35497998 12.99765277 7.57681647 1.74153657 1.14024757 9.08456381 0.33824617 22.59028355 5.87988145 3.70652039 22.86611094 9.73601980 1.93208369 6.03651370 8.86710303 0.01630869 7.88323334 6.11013161 1.93208369 7.88323334 7.45157112 0.01630869 9.82079224 10.15906687 1.93208369 9.82079224 8.82126586 5.29754869 6.63186428 4.51851482 6.77419979 3.16109041 3.76347360 4.39879136 17.56302526 8.41717597 0.41714100 5.92319415 10.68197561 3.84785869 6.03651370 4.69459970 5.76363369 6.03651370 3.44847303 3.84785869 7.88323334 0.69150161 5.76363369 7.88323334 2.03294112 3.84785869 9.82079224 4.74043687 5.76363369 9.82079224 3.40263586 4.32717785 17.39803722 6.98967464 0.12290164 21.83787052 9.78726345 2.47154370 5.98849649 5.12804578 3.71722360 1.71477723 4.74024375 3.84785869 6.03651370 10.11322970 5.76363369 6.03651370 8.86710303 5.76363369 7.88323334 7.45157112 3.84785869 9.82079224 10.15906687 5.76363369 9.82079224 8.82126586 1.56759945 24.59519165 0.85819113 0.79835448 6.79337832 10.65058603 2.15446738 13.99725003 4.63380040 5.49749315 16.83093067 3.76656633 2.07341033 6.94821840 3.52942487 2.32086003 17.72637418 4.34248445 5.92492087 22.92766070 6.86200445 4.57219743 9.62256281 4.77040103 3.20745074 2.10624532 7.32161807 2.38596067 9.14248366 1.26854463 1.78948972 5.94022374 3.63282880 0.40116612 19.03740113 7.42300887 4.88891634 13.19923565 5.94977159 3.40516017 20.84809274 9.73044175 6.07753518 19.78758166 0.99990435 3.12354753 8.12370434 8.22140260 3.32147115 12.23803240 0.65778462 1.15498918 9.00315208 1.15282621 4.16574285 10.74350042 5.25161298 6.43715550 4.53258873 6.18263873 7.10940187 12.81816396 6.66975298 2.00710666 8.14319362 6.21391506 6.47360611 1.81542482 6.51964230 6.25631676 9.01650735 2.41009717 2.24204765 7.05839624 3.24108905 5.60197776 15.42379231 5.95758970 1.92560293 4.08958461 5.88076501 2.26022498 9.23135609 0.15038508 7.41311090 19.10072727 4.86277285 0.40554505 22.85619599 10.12613731 6.46671392 6.60617440 3.81349145 6.63712923 10.09885644 4.96203369 7.61066953 20.46760406 4.82847064 0.16558756 16.35132487 7.33631448 2.73392878 14.12886168 4.06074603 2.50262309 11.22387182 1.78313014 1.85088103 2.40264949 7.86232007 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 38281 k-point 2 : 0.3333 0.0000 0.0000 plane waves: 38169 k-point 3 : 0.0000 0.0000 0.5000 plane waves: 38176 k-point 4 : 0.3333 0.0000 0.5000 plane waves: 38178 maximum and minimum number of plane-waves per node : 38281 38169 maximum number of plane-waves: 38281 maximum index in each direction: IXMAX= 12 IYMAX= 41 IZMAX= 17 IXMIN= -12 IYMIN= -41 IZMIN= -18 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 50 to avoid them WARNING: aliasing errors must be expected set NGY to 168 to avoid them WARNING: aliasing errors must be expected set NGZ to 72 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 530063. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7056. kBytes fftplans : 26165. kBytes grid : 93566. kBytes one-center: 460. kBytes wavefun : 372816. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 25 NGY = 83 NGZ = 35 (NGX = 80 NGY =252 NGZ =108) gives a total of 72625 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 294.0000000 magnetization 75.0000000 keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1392 Maximum index for augmentation-charges 1510 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.138 Maximum number of real-space cells 4x 2x 3 Maximum number of reciprocal cells 2x 5x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 3744 total energy-change (2. order) : 0.3138602E+04 (-0.1008766E+05) number of electron 294.0000000 magnetization 75.0000000 augmentation part 294.0000000 magnetization 75.0000000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 117.93208328 Ewald energy TEWEN = 13328.87268662 -Hartree energ DENC = -22757.05460064 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 166.49379104 PAW double counting = 10046.92708312 -9370.43527668 entropy T*S EENTRO = -0.01240254 eigenvalues EBANDS = -839.22518732 atomic energy EATOM = 12445.10377463 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3138.60195150 eV energy without entropy = 3138.61435404 energy(sigma->0) = 3138.60608568 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 5067 total energy-change (2. order) :-0.1940720E+04 (-0.1819451E+04) number of electron 294.0000000 magnetization 75.0000000 augmentation part 294.0000000 magnetization 75.0000000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 117.93208328 Ewald energy TEWEN = 13328.87268662 -Hartree energ DENC = -22757.05460064 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 166.49379104 PAW double counting = 10046.92708312 -9370.43527668 entropy T*S EENTRO = 0.00081030 eigenvalues EBANDS = -2779.95834333 atomic energy EATOM = 12445.10377463 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1197.88200833 eV energy without entropy = 1197.88119803 energy(sigma->0) = 1197.88173823 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 4617 total energy-change (2. order) :-0.3103966E+03 (-0.2974917E+03) number of electron 294.0000000 magnetization 75.0000000 augmentation part 294.0000000 magnetization 75.0000000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 117.93208328 Ewald energy TEWEN = 13328.87268662 -Hartree energ DENC = -22757.05460064 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 166.49379104 PAW double counting = 10046.92708312 -9370.43527668 entropy T*S EENTRO = -0.00971352 eigenvalues EBANDS = -3090.34440643 atomic energy EATOM = 12445.10377463 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 887.48542141 eV energy without entropy = 887.49513493 energy(sigma->0) = 887.48865925 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 5139 total energy-change (2. order) :-0.1434851E+02 (-0.1418851E+02) number of electron 294.0000000 magnetization 75.0000000 augmentation part 294.0000000 magnetization 75.0000000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 117.93208328 Ewald energy TEWEN = 13328.87268662 -Hartree energ DENC = -22757.05460064 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 166.49379104 PAW double counting = 10046.92708312 -9370.43527668 entropy T*S EENTRO = -0.00848610 eigenvalues EBANDS = -3104.69414856 atomic energy EATOM = 12445.10377463 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 873.13690671 eV energy without entropy = 873.14539281 energy(sigma->0) = 873.13973541 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 5103 total energy-change (2. order) :-0.3954761E+00 (-0.3946947E+00) number of electron 294.0000192 magnetization 69.4691817 augmentation part -0.5704191 magnetization 54.3904016 Broyden mixing: rms(total) = 0.34757E+03 rms(broyden)= 0.34757E+03 rms(prec ) = 0.34758E+03 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 117.93208328 Ewald energy TEWEN = 13328.87268662 -Hartree energ DENC = -22757.05460064 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 166.49379104 PAW double counting = 10046.92708312 -9370.43527668 entropy T*S EENTRO = -0.00795593 eigenvalues EBANDS = -3105.09015482 atomic energy EATOM = 12445.10377463 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 872.74143062 eV energy without entropy = 872.74938654 energy(sigma->0) = 872.74408259 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 4248 total energy-change (2. order) : 0.1041300E+03 (-0.6328572E+02) number of electron 294.0000262 magnetization 62.0333049 augmentation part -9.7128256 magnetization 40.8725519 Broyden mixing: rms(total) = 0.14382E+03 rms(broyden)= 0.14382E+03 rms(prec ) = 0.14400E+03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6759 1.6759 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 117.93208328 Ewald energy TEWEN = 13328.87268662 -Hartree energ DENC = -23774.62927338 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 274.18886974 PAW double counting = 14638016.11372824-14637364.05347031 entropy T*S EENTRO = -0.03418613 eigenvalues EBANDS = -2066.62274108 atomic energy EATOM = 12445.10377463 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 976.87147161 eV energy without entropy = 976.90565773 energy(sigma->0) = 976.88286698 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 5868 total energy-change (2. order) :-0.2066135E+04 (-0.1803351E+04) number of electron 294.0000074 magnetization 59.9301360 augmentation part 1.3595839 magnetization 37.9442820 Broyden mixing: rms(total) = 0.33190E+02 rms(broyden)= 0.33187E+02 rms(prec ) = 0.39069E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1438 1.7448 0.5428 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 117.93208328 Ewald energy TEWEN = 13328.87268662 -Hartree energ DENC = -22372.20479590 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 257.46832035 PAW double counting = 40327561.57434927-40326920.17806426 entropy T*S EENTRO = -0.00989952 eigenvalues EBANDS = -5507.82219314 atomic energy EATOM = 12445.10377463 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1089.26373867 eV energy without entropy = -1089.25383914 energy(sigma->0) = -1089.26043883 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 5931 total energy-change (2. order) : 0.1859638E+04 (-0.7617442E+03) number of electron 294.0000120 magnetization 57.4552567 augmentation part 2.9136331 magnetization 43.8022855 Broyden mixing: rms(total) = 0.24875E+02 rms(broyden)= 0.24874E+02 rms(prec ) = 0.25898E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9368 1.8233 0.6482 0.3389 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 117.93208328 Ewald energy TEWEN = 13328.87268662 -Hartree energ DENC = -22511.58807323 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 239.60171187 PAW double counting = 41857509.63716127-41856867.67719861 entropy T*S EENTRO = 0.01509945 eigenvalues EBANDS = -3491.52255317 atomic energy EATOM = 12445.10377463 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 770.37469211 eV energy without entropy = 770.35959266 energy(sigma->0) = 770.36965896 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 4932 total energy-change (2. order) : 0.1849915E+03 (-0.1822498E+03) number of electron 294.0000152 magnetization 55.7100146 augmentation part 0.8186121 magnetization 36.1152072 Broyden mixing: rms(total) = 0.17494E+02 rms(broyden)= 0.17493E+02 rms(prec ) = 0.18079E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8389 1.8874 0.7448 0.3616 0.3616 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 117.93208328 Ewald energy TEWEN = 13328.87268662 -Hartree energ DENC = -23250.90044976 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 237.51970557 PAW double counting = 43925835.29554861-43925196.93790110 entropy T*S EENTRO = 0.00280584 eigenvalues EBANDS = -2561.52204860 atomic energy EATOM = 12445.10377463 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 955.36620508 eV energy without entropy = 955.36339925 energy(sigma->0) = 955.36526981 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 4815 total energy-change (2. order) : 0.5152792E+02 (-0.5373166E+02) number of electron 294.0000240 magnetization 52.9641143 augmentation part -3.1932022 magnetization 37.2099909 Broyden mixing: rms(total) = 0.19311E+02 rms(broyden)= 0.19309E+02 rms(prec ) = 0.20000E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8378 2.0855 0.8817 0.4458 0.4458 0.3303 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 117.93208328 Ewald energy TEWEN = 13328.87268662 -Hartree energ DENC = -23108.32267302 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 241.45627899 PAW double counting = 44926351.19036282-44925715.51683304 entropy T*S EENTRO = -0.03061347 eigenvalues EBANDS = -2653.79094001 atomic energy EATOM = 12445.10377463 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1006.89412679 eV energy without entropy = 1006.92474026 energy(sigma->0) = 1006.90433128 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 4437 total energy-change (2. order) : 0.2019657E+02 (-0.2246680E+02) number of electron 294.0000207 magnetization 50.8103249 augmentation part -3.2941807 magnetization 31.5658850 Broyden mixing: rms(total) = 0.91114E+01 rms(broyden)= 0.91088E+01 rms(prec ) = 0.10600E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8254 2.1532 1.0752 0.5220 0.5220 0.3781 0.3021 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 117.93208328 Ewald energy TEWEN = 13328.87268662 -Hartree energ DENC = -23527.39429844 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 246.28456629 PAW double counting = 47413544.04099400-47412910.43721320 entropy T*S EENTRO = -0.04051627 eigenvalues EBANDS = -2217.27137717 atomic energy EATOM = 12445.10377463 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1027.09069974 eV energy without entropy = 1027.13121600 energy(sigma->0) = 1027.10420516 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 4671 total energy-change (2. order) :-0.4416097E+02 (-0.2030374E+02) number of electron 294.0000104 magnetization 49.9007026 augmentation part -6.6149713 magnetization 29.4039439 Broyden mixing: rms(total) = 0.11031E+02 rms(broyden)= 0.11028E+02 rms(prec ) = 0.12322E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7656 2.2455 1.0572 0.5278 0.5278 0.4081 0.2962 0.2962 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 117.93208328 Ewald energy TEWEN = 13328.87268662 -Hartree energ DENC = -23276.44966066 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 242.79660540 PAW double counting = 47225846.71769959-47225213.11988492 entropy T*S EENTRO = 0.01403789 eigenvalues EBANDS = -2508.93760988 atomic energy EATOM = 12445.10377463 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 982.92973195 eV energy without entropy = 982.91569407 energy(sigma->0) = 982.92505266 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 4257 total energy-change (2. order) : 0.7737240E+02 (-0.9608823E+01) number of electron 294.0000125 magnetization 49.3734024 augmentation part -2.1745453 magnetization 28.6044095 Broyden mixing: rms(total) = 0.68703E+01 rms(broyden)= 0.68685E+01 rms(prec ) = 0.74579E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7011 2.2134 1.0379 0.5617 0.5617 0.4271 0.3350 0.3350 0.1368 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 117.93208328 Ewald energy TEWEN = 13328.87268662 -Hartree energ DENC = -23490.93883009 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 238.31169438 PAW double counting = 47553386.18083511-47552752.78551075 entropy T*S EENTRO = 0.05849398 eigenvalues EBANDS = -2212.43309292 atomic energy EATOM = 12445.10377463 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1060.30213425 eV energy without entropy = 1060.24364026 energy(sigma->0) = 1060.28263625 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 4248 total energy-change (2. order) : 0.1484500E+02 (-0.3608951E+01) number of electron 294.0000161 magnetization 48.0847046 augmentation part -2.9712773 magnetization 24.7306922 Broyden mixing: rms(total) = 0.58226E+01 rms(broyden)= 0.58218E+01 rms(prec ) = 0.60939E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6858 2.2300 0.9663 0.6796 0.6796 0.4044 0.4044 0.3810 0.2132 0.2132 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 117.93208328 Ewald energy TEWEN = 13328.87268662 -Hartree energ DENC = -23505.80798979 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 238.93835707 PAW double counting = 47374987.41461033-47374354.21278547 entropy T*S EENTRO = 0.06278397 eigenvalues EBANDS = -2183.15638997 atomic energy EATOM = 12445.10377463 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1075.14713066 eV energy without entropy = 1075.08434669 energy(sigma->0) = 1075.12620267 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 4428 total energy-change (2. order) :-0.2593630E+02 (-0.6302045E+01) number of electron 294.0000152 magnetization 45.6627969 augmentation part -6.4682849 magnetization 19.8932486 Broyden mixing: rms(total) = 0.65581E+01 rms(broyden)= 0.65550E+01 rms(prec ) = 0.74824E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7247 2.2474 1.0755 0.9733 0.9733 0.4544 0.4544 0.3505 0.2542 0.2542 0.2096 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 117.93208328 Ewald energy TEWEN = 13328.87268662 -Hartree energ DENC = -23632.89758546 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 236.87206172 PAW double counting = 47488611.95347392-47487979.02526916 entropy T*S EENTRO = 0.02229943 eigenvalues EBANDS = -2079.62269915 atomic energy EATOM = 12445.10377463 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1049.21082584 eV energy without entropy = 1049.18852641 energy(sigma->0) = 1049.20339270 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 4608 total energy-change (2. order) :-0.2511054E+02 (-0.1151064E+02) number of electron 294.0000207 magnetization 43.6861985 augmentation part -4.8485358 magnetization 18.2132933 Broyden mixing: rms(total) = 0.63494E+01 rms(broyden)= 0.63460E+01 rms(prec ) = 0.68012E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7456 2.4828 1.3115 1.0044 1.0044 0.4762 0.4762 0.4518 0.2980 0.2511 0.2511 0.1948 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 117.93208328 Ewald energy TEWEN = 13328.87268662 -Hartree energ DENC = -23472.43964428 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 224.86466270 PAW double counting = 47635515.65363301-47634881.69361992 entropy T*S EENTRO = -0.00763764 eigenvalues EBANDS = -2254.18565730 atomic energy EATOM = 12445.10377463 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1024.10028111 eV energy without entropy = 1024.10791875 energy(sigma->0) = 1024.10282699 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 4410 total energy-change (2. order) : 0.2012383E+02 (-0.3767004E+01) number of electron 294.0000230 magnetization 42.5896811 augmentation part -4.1187701 magnetization 21.1280724 Broyden mixing: rms(total) = 0.55902E+01 rms(broyden)= 0.55887E+01 rms(prec ) = 0.58535E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7334 2.6522 1.3435 0.9591 0.9591 0.5279 0.5279 0.4216 0.4216 0.2901 0.2505 0.2505 0.1965 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 117.93208328 Ewald energy TEWEN = 13328.87268662 -Hartree energ DENC = -23475.15478805 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 223.35327440 PAW double counting = 47731088.15345291-47730453.91549005 entropy T*S EENTRO = -0.01290074 eigenvalues EBANDS = -2230.10798075 atomic energy EATOM = 12445.10377463 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1044.22411224 eV energy without entropy = 1044.23701298 energy(sigma->0) = 1044.22841249 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 4518 total energy-change (2. order) : 0.3952428E+01 (-0.2759173E+01) number of electron 294.0000103 magnetization 41.6441560 augmentation part -4.1240919 magnetization 21.4552991 Broyden mixing: rms(total) = 0.60977E+01 rms(broyden)= 0.60954E+01 rms(prec ) = 0.63624E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7158 2.9022 1.5069 0.9098 0.9098 0.5492 0.5492 0.3854 0.3854 0.2783 0.2783 0.2290 0.2290 0.1925 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 117.93208328 Ewald energy TEWEN = 13328.87268662 -Hartree energ DENC = -23485.59877677 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 222.97264371 PAW double counting = 47814043.74127646-47813409.55429289 entropy T*S EENTRO = 0.01902646 eigenvalues EBANDS = -2215.31188079 atomic energy EATOM = 12445.10377463 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1048.17654071 eV energy without entropy = 1048.15751425 energy(sigma->0) = 1048.17019856 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 4365 total energy-change (2. order) :-0.1845885E+01 (-0.4174961E+01) number of electron 294.0000184 magnetization 40.8208522 augmentation part -4.5358616 magnetization 18.1732190 Broyden mixing: rms(total) = 0.55056E+01 rms(broyden)= 0.55030E+01 rms(prec ) = 0.57854E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7009 3.0870 1.5559 0.8851 0.8851 0.6026 0.6026 0.4099 0.4099 0.3006 0.3006 0.2168 0.2168 0.1921 0.1470 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 117.93208328 Ewald energy TEWEN = 13328.87268662 -Hartree energ DENC = -23506.82134296 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 222.30256281 PAW double counting = 47992151.53907101-47991517.42959692 entropy T*S EENTRO = 0.04471749 eigenvalues EBANDS = -2195.21329990 atomic energy EATOM = 12445.10377463 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1046.33065607 eV energy without entropy = 1046.28593858 energy(sigma->0) = 1046.31575024 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 4284 total energy-change (2. order) : 0.5027267E+01 (-0.6332727E+00) number of electron 294.0000149 magnetization 40.4207231 augmentation part -4.2209070 magnetization 18.3506685 Broyden mixing: rms(total) = 0.41728E+01 rms(broyden)= 0.41713E+01 rms(prec ) = 0.43178E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6683 3.1428 1.5799 0.8560 0.8560 0.6417 0.6417 0.4183 0.4183 0.2936 0.2936 0.2100 0.2100 0.1928 0.1670 0.1033 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 117.93208328 Ewald energy TEWEN = 13328.87268662 -Hartree energ DENC = -23523.33319845 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 222.56666562 PAW double counting = 48161451.66637165-48160817.58653358 entropy T*S EENTRO = -0.01192634 eigenvalues EBANDS = -2173.85200023 atomic energy EATOM = 12445.10377463 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1051.35792320 eV energy without entropy = 1051.36984954 energy(sigma->0) = 1051.36189864 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 4221 total energy-change (2. order) : 0.2572986E+01 (-0.2335012E+00) number of electron 294.0000165 magnetization 40.3333442 augmentation part -4.8796576 magnetization 16.8571477 Broyden mixing: rms(total) = 0.34566E+01 rms(broyden)= 0.34552E+01 rms(prec ) = 0.35379E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6332 3.1227 1.5721 0.8622 0.8622 0.6371 0.6371 0.4042 0.4042 0.2941 0.2941 0.2064 0.2064 0.1942 0.1469 0.1438 0.1438 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 117.93208328 Ewald energy TEWEN = 13328.87268662 -Hartree energ DENC = -23528.07966161 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 223.18331555 PAW double counting = 48234916.39651326-48234282.34022418 entropy T*S EENTRO = -0.07281281 eigenvalues EBANDS = -2167.06476559 atomic energy EATOM = 12445.10377463 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1053.93090915 eV energy without entropy = 1054.00372196 energy(sigma->0) = 1053.95518009 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 3951 total energy-change (2. order) :-0.1849025E+00 (-0.2106779E+00) number of electron 294.0000187 magnetization 40.3249267 augmentation part -4.6447014 magnetization 17.5448446 Broyden mixing: rms(total) = 0.32866E+01 rms(broyden)= 0.32858E+01 rms(prec ) = 0.33616E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6193 3.1164 1.5728 0.8712 0.8712 0.6359 0.6359 0.2216 0.3842 0.3842 0.3001 0.3001 0.2536 0.2536 0.1925 0.2013 0.2013 0.1316 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 117.93208328 Ewald energy TEWEN = 13328.87268662 -Hartree energ DENC = -23520.26652477 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 222.91613438 PAW double counting = 48227769.56187906-48227135.37846369 entropy T*S EENTRO = 0.03243055 eigenvalues EBANDS = -2175.02799337 atomic energy EATOM = 12445.10377463 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1053.74600669 eV energy without entropy = 1053.71357614 energy(sigma->0) = 1053.73519651 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 3951 total energy-change (2. order) : 0.1891618E+00 (-0.9827132E-02) number of electron 294.0000187 magnetization 40.3269076 augmentation part -4.6560407 magnetization 17.5211467 Broyden mixing: rms(total) = 0.32573E+01 rms(broyden)= 0.32573E+01 rms(prec ) = 0.33344E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5940 3.1176 1.5708 0.8713 0.8713 0.6368 0.6368 0.2724 0.3693 0.3693 0.2783 0.2783 0.2925 0.2925 0.2040 0.2040 0.1941 0.1377 0.0952 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 117.93208328 Ewald energy TEWEN = 13328.87268662 -Hartree energ DENC = -23520.56313069 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 223.05909034 PAW double counting = 48227800.60574066-48227166.42245496 entropy T*S EENTRO = 0.03777652 eigenvalues EBANDS = -2174.69039791 atomic energy EATOM = 12445.10377463 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1053.93516849 eV energy without entropy = 1053.89739197 energy(sigma->0) = 1053.92257631 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 4779 total energy-change (2. order) : 0.6825504E-01 (-0.8900676E-03) number of electron 294.0000187 magnetization 40.3219119 augmentation part -4.6461103 magnetization 17.4873787 Broyden mixing: rms(total) = 0.32484E+01 rms(broyden)= 0.32484E+01 rms(prec ) = 0.33243E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5896 3.1157 1.5698 0.8718 0.8718 0.6404 0.6404 0.2997 0.2997 0.3702 0.3702 0.3231 0.3231 0.2882 0.2882 0.2173 0.2173 0.2013 0.1699 0.1253 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 117.93208328 Ewald energy TEWEN = 13328.87268662 -Hartree energ DENC = -23520.77768059 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 223.11591598 PAW double counting = 48226409.25751952-48225775.07958960 entropy T*S EENTRO = 0.03622924 eigenvalues EBANDS = -2174.45751556 atomic energy EATOM = 12445.10377463 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1054.00342352 eV energy without entropy = 1053.96719428 energy(sigma->0) = 1053.99134711 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 4491 total energy-change (2. order) :-0.1972291E+00 (-0.1394927E-01) number of electron 294.0000183 magnetization 40.3215823 augmentation part -4.7286013 magnetization 17.3018397 Broyden mixing: rms(total) = 0.33544E+01 rms(broyden)= 0.33542E+01 rms(prec ) = 0.34386E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5616 3.1169 1.5695 0.8714 0.8714 0.6404 0.6404 0.2748 0.2748 0.3743 0.3743 0.3220 0.3220 0.2942 0.2813 0.2182 0.2182 0.2035 0.1721 0.1257 0.0654 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 117.93208328 Ewald energy TEWEN = 13328.87268662 -Hartree energ DENC = -23524.61094907 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 223.29099839 PAW double counting = 48214309.46765177-48213675.33074271 entropy T*S EENTRO = 0.02992151 eigenvalues EBANDS = -2170.94923002 atomic energy EATOM = 12445.10377463 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1053.80619441 eV energy without entropy = 1053.77627289 energy(sigma->0) = 1053.79622057 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 3870 total energy-change (2. order) : 0.1702727E-01 (-0.7006012E-02) number of electron 294.0000183 magnetization 40.4348636 augmentation part -4.6986701 magnetization 17.5036661 Broyden mixing: rms(total) = 0.33488E+01 rms(broyden)= 0.33486E+01 rms(prec ) = 0.34254E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5844 3.0909 1.5723 0.8803 0.8803 0.6418 0.6418 0.4747 0.4256 0.4256 0.3955 0.3955 0.3637 0.3637 0.3158 0.2206 0.2206 0.2539 0.2016 0.2016 0.1801 0.1271 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 117.93208328 Ewald energy TEWEN = 13328.87268662 -Hartree energ DENC = -23523.51469466 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 223.29180586 PAW double counting = 48212892.04256476-48212257.90087627 entropy T*S EENTRO = 0.04526450 eigenvalues EBANDS = -2172.04938707 atomic energy EATOM = 12445.10377463 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1053.82322167 eV energy without entropy = 1053.77795717 energy(sigma->0) = 1053.80813350 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 4311 total energy-change (2. order) :-0.6136349E+00 (-0.2028212E+00) number of electron 294.0000178 magnetization 40.4592186 augmentation part -4.3517884 magnetization 17.3928743 Broyden mixing: rms(total) = 0.35177E+01 rms(broyden)= 0.35170E+01 rms(prec ) = 0.35961E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5726 3.0892 1.5694 0.8850 0.8850 0.6445 0.6445 0.5313 0.4671 0.4671 0.3881 0.3881 0.3453 0.3453 0.3012 0.3012 0.2249 0.2249 0.2033 0.2033 0.1952 0.1661 0.1267 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 117.93208328 Ewald energy TEWEN = 13328.87268662 -Hartree energ DENC = -23520.95473617 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 223.06556706 PAW double counting = 48165666.74308392-48165032.66835640 entropy T*S EENTRO = 0.03604530 eigenvalues EBANDS = -2174.92056143 atomic energy EATOM = 12445.10377463 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1053.20958679 eV energy without entropy = 1053.17354150 energy(sigma->0) = 1053.19757170 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 3852 total energy-change (2. order) :-0.6456670E-01 (-0.2300355E-01) number of electron 294.0000176 magnetization 40.4340196 augmentation part -4.3131349 magnetization 17.2489669 Broyden mixing: rms(total) = 0.36340E+01 rms(broyden)= 0.36339E+01 rms(prec ) = 0.37134E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5547 3.0886 1.5699 0.8845 0.8845 0.5561 0.6443 0.6443 0.4798 0.4798 0.3844 0.3844 0.3408 0.3408 0.2916 0.2916 0.2145 0.2145 0.1842 0.1889 0.1889 0.1873 0.1873 0.1272 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 117.93208328 Ewald energy TEWEN = 13328.87268662 -Hartree energ DENC = -23522.71340872 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 223.18807878 PAW double counting = 48157353.35713466-48156719.31203369 entropy T*S EENTRO = 0.04442679 eigenvalues EBANDS = -2173.32772226 atomic energy EATOM = 12445.10377463 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1053.14502009 eV energy without entropy = 1053.10059330 energy(sigma->0) = 1053.13021116 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 3861 total energy-change (2. order) : 0.8251516E-01 (-0.1652909E-01) number of electron 294.0000179 magnetization 40.4673799 augmentation part -4.3165690 magnetization 17.3886316 Broyden mixing: rms(total) = 0.35680E+01 rms(broyden)= 0.35679E+01 rms(prec ) = 0.36488E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5625 3.0876 1.5701 0.6087 0.8843 0.8843 0.5060 0.5060 0.6436 0.6436 0.3215 0.3215 0.3965 0.3965 0.3577 0.3577 0.3152 0.3152 0.2243 0.2243 0.2135 0.2135 0.2079 0.1746 0.1269 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 117.93208328 Ewald energy TEWEN = 13328.87268662 -Hartree energ DENC = -23519.95224037 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 223.09228472 PAW double counting = 48167171.48447882-48166537.38666927 entropy T*S EENTRO = 0.04921272 eigenvalues EBANDS = -2175.96807589 atomic energy EATOM = 12445.10377463 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1053.22753525 eV energy without entropy = 1053.17832253 energy(sigma->0) = 1053.21113101 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 3987 total energy-change (2. order) : 0.2205133E+00 (-0.2088266E-01) number of electron 294.0000176 magnetization 40.4689987 augmentation part -4.3047864 magnetization 17.3722201 Broyden mixing: rms(total) = 0.35924E+01 rms(broyden)= 0.35923E+01 rms(prec ) = 0.36779E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5744 3.0882 1.5684 0.6680 0.8870 0.8870 0.5649 0.5649 0.6451 0.6451 0.4675 0.4675 0.4091 0.4091 0.3737 0.3737 0.3137 0.3137 0.3051 0.2242 0.2242 0.2222 0.2175 0.2175 0.1759 0.1269 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 117.93208328 Ewald energy TEWEN = 13328.87268662 -Hartree energ DENC = -23519.07468018 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 223.39071265 PAW double counting = 48157831.93082753-48157197.86363072 entropy T*S EENTRO = 0.07818266 eigenvalues EBANDS = -2176.92190795 atomic energy EATOM = 12445.10377463 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1053.44804853 eV energy without entropy = 1053.36986587 energy(sigma->0) = 1053.42198764 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 4050 total energy-change (2. order) :-0.4100069E-01 (-0.2091592E-02) number of electron 294.0000176 magnetization 40.4566914 augmentation part -4.2993623 magnetization 17.3627687 Broyden mixing: rms(total) = 0.35902E+01 rms(broyden)= 0.35901E+01 rms(prec ) = 0.36763E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5858 3.0937 1.5643 0.7522 0.6496 0.6496 0.8937 0.8937 0.5503 0.5503 0.6454 0.6454 0.4161 0.4161 0.3846 0.3846 0.3578 0.3578 0.3152 0.3152 0.2237 0.2237 0.2154 0.2154 0.2150 0.1756 0.1269 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 117.93208328 Ewald energy TEWEN = 13328.87268662 -Hartree energ DENC = -23518.90670571 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 223.37117691 PAW double counting = 48158025.53300860-48157391.46539511 entropy T*S EENTRO = 0.07881069 eigenvalues EBANDS = -2177.11239207 atomic energy EATOM = 12445.10377463 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1053.40704783 eV energy without entropy = 1053.32823715 energy(sigma->0) = 1053.38077760 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 3906 total energy-change (2. order) : 0.1694037E-01 (-0.1537429E-02) number of electron 294.0000176 magnetization 40.3692827 augmentation part -4.2968000 magnetization 17.3151860 Broyden mixing: rms(total) = 0.35801E+01 rms(broyden)= 0.35801E+01 rms(prec ) = 0.36664E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6146 3.0928 1.5598 0.8669 0.7905 0.7905 0.8831 0.8831 0.6756 0.6756 0.6323 0.6323 0.5448 0.5448 0.4193 0.4193 0.3959 0.3959 0.3344 0.3344 0.3241 0.2239 0.2239 0.2161 0.2161 0.2166 0.1756 0.1269 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 117.93208328 Ewald energy TEWEN = 13328.87268662 -Hartree energ DENC = -23518.05342368 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 223.38082871 PAW double counting = 48164490.89554863-48163856.81805653 entropy T*S EENTRO = 0.07893366 eigenvalues EBANDS = -2177.96838710 atomic energy EATOM = 12445.10377463 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1053.42398820 eV energy without entropy = 1053.34505455 energy(sigma->0) = 1053.39767699 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 3915 total energy-change (2. order) : 0.4839539E-01 (-0.5761847E-01) number of electron 294.0000176 magnetization 40.1064848 augmentation part -4.2958480 magnetization 17.1875708 Broyden mixing: rms(total) = 0.35624E+01 rms(broyden)= 0.35621E+01 rms(prec ) = 0.36361E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6325 3.0815 1.5818 0.9175 0.8721 0.8721 0.7698 0.7698 0.8877 0.8877 0.6383 0.6383 0.6262 0.6262 0.4428 0.4428 0.4282 0.4282 0.3689 0.3689 0.3307 0.3307 0.2239 0.2239 0.2160 0.2160 0.2165 0.1756 0.1269 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 117.93208328 Ewald energy TEWEN = 13328.87268662 -Hartree energ DENC = -23522.85365878 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 223.83297936 PAW double counting = 48157247.24148119-48156613.17145971 entropy T*S EENTRO = 0.05140310 eigenvalues EBANDS = -2173.53690610 atomic energy EATOM = 12445.10377463 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1053.47238359 eV energy without entropy = 1053.42098049 energy(sigma->0) = 1053.45524922 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 4032 total energy-change (2. order) :-0.1110838E+00 (-0.2224456E+00) number of electron 294.0000166 magnetization 40.0224617 augmentation part -4.2138034 magnetization 18.5044771 Broyden mixing: rms(total) = 0.36021E+01 rms(broyden)= 0.36004E+01 rms(prec ) = 0.36500E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6228 3.0903 1.5916 0.9241 0.9168 0.9168 0.7372 0.7372 0.8743 0.8743 0.6430 0.6430 0.5928 0.5928 0.4652 0.4652 0.4101 0.4101 0.3685 0.3685 0.3607 0.3402 0.3402 0.2239 0.2239 0.2160 0.2160 0.2165 0.1756 0.1269 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 117.93208328 Ewald energy TEWEN = 13328.87268662 -Hartree energ DENC = -23530.56421346 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 224.84893529 PAW double counting = 48123796.10457465-48123162.03921737 entropy T*S EENTRO = 0.05727780 eigenvalues EBANDS = -2166.95460165 atomic energy EATOM = 12445.10377463 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1053.36129980 eV energy without entropy = 1053.30402200 energy(sigma->0) = 1053.34220720 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 35) --------------------------------------- eigenvalue-minimisations : 4122 total energy-change (2. order) :-0.6877628E-01 (-0.5992251E-01) number of electron 294.0000168 magnetization 40.0069473 augmentation part -4.3625119 magnetization 18.1750733 Broyden mixing: rms(total) = 0.36841E+01 rms(broyden)= 0.36840E+01 rms(prec ) = 0.37248E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6041 3.0878 1.5930 0.9257 0.9256 0.9256 0.7343 0.7343 0.8739 0.8739 0.6449 0.6449 0.5873 0.5873 0.4653 0.4653 0.4080 0.4080 0.3673 0.3673 0.3480 0.3480 0.3390 0.2239 0.2239 0.2160 0.2160 0.2165 0.1756 0.1269 0.0690 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 117.93208328 Ewald energy TEWEN = 13328.87268662 -Hartree energ DENC = -23539.06695528 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 225.26443550 PAW double counting = 48107811.38373649-48107177.41091785 entropy T*S EENTRO = 0.05005158 eigenvalues EBANDS = -2158.83637145 atomic energy EATOM = 12445.10377463 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1053.29252352 eV energy without entropy = 1053.24247194 energy(sigma->0) = 1053.27583966 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 36) --------------------------------------- eigenvalue-minimisations : 4239 total energy-change (2. order) : 0.4802969E-01 (-0.7582462E-02) number of electron 294.0000170 magnetization 39.8115029 augmentation part -4.3977099 magnetization 17.8276095 Broyden mixing: rms(total) = 0.37479E+01 rms(broyden)= 0.37479E+01 rms(prec ) = 0.37881E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6265 3.0820 1.5917 0.9445 1.0412 1.0412 0.7220 0.7220 0.8812 0.8812 0.6441 0.6441 0.6078 0.6078 0.4968 0.4968 0.4616 0.4616 0.4357 0.4357 0.4093 0.3789 0.3789 0.3282 0.3282 0.2239 0.2239 0.2160 0.2160 0.2165 0.1756 0.1269 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 117.93208328 Ewald energy TEWEN = 13328.87268662 -Hartree energ DENC = -23539.62216167 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 225.40822230 PAW double counting = 48098032.94574544-48097398.99079990 entropy T*S EENTRO = 0.03782031 eigenvalues EBANDS = -2158.34681781 atomic energy EATOM = 12445.10377463 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1053.34055321 eV energy without entropy = 1053.30273290 energy(sigma->0) = 1053.32794644 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 37) --------------------------------------- eigenvalue-minimisations : 3924 total energy-change (2. order) : 0.1636963E+01 (-0.1697952E+00) number of electron 294.0000169 magnetization 39.0137084 augmentation part -4.4472079 magnetization 17.1091660 Broyden mixing: rms(total) = 0.39322E+01 rms(broyden)= 0.39321E+01 rms(prec ) = 0.39655E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6510 3.0446 1.5382 0.9555 1.1368 1.1368 1.0172 0.7337 0.7337 0.7694 0.7694 0.8487 0.6651 0.6651 0.6374 0.6374 0.4950 0.4950 0.4304 0.4304 0.4345 0.4345 0.3877 0.3877 0.3242 0.3242 0.2239 0.2239 0.2160 0.2160 0.2165 0.1756 0.1269 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 117.93208328 Ewald energy TEWEN = 13328.87268662 -Hartree energ DENC = -23546.13191965 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 227.02028984 PAW double counting = 48075388.72839453-48074754.85709536 entropy T*S EENTRO = 0.04447999 eigenvalues EBANDS = -2151.73517744 atomic energy EATOM = 12445.10377463 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1054.97751644 eV energy without entropy = 1054.93303645 energy(sigma->0) = 1054.96268978 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 38) --------------------------------------- eigenvalue-minimisations : 4221 total energy-change (2. order) : 0.2379826E+02 (-0.4709268E+01) number of electron 294.0000163 magnetization 38.6736532 augmentation part -4.5487984 magnetization 19.7895334 Broyden mixing: rms(total) = 0.46055E+01 rms(broyden)= 0.46028E+01 rms(prec ) = 0.46531E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6423 3.0804 1.5981 0.9561 1.1142 1.1142 0.7373 0.7373 0.8290 0.8290 1.0519 0.6626 0.6626 0.7553 0.6430 0.6430 0.4881 0.4881 0.4869 0.4251 0.4251 0.3931 0.3931 0.3333 0.3333 0.3085 0.3085 0.2239 0.2239 0.2160 0.2160 0.2165 0.1756 0.1269 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 117.93208328 Ewald energy TEWEN = 13328.87268662 -Hartree energ DENC = -23555.57440961 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 240.79142574 PAW double counting = 48050729.27115582-48050095.32388771 entropy T*S EENTRO = 0.03186301 eigenvalues EBANDS = -2132.32891553 atomic energy EATOM = 12445.10377463 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1078.77577625 eV energy without entropy = 1078.74391324 energy(sigma->0) = 1078.76515525 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 39) --------------------------------------- eigenvalue-minimisations : 4203 total energy-change (2. order) : 0.2929479E+01 (-0.5329305E+00) number of electron 294.0000171 magnetization 38.3782159 augmentation part -4.9550364 magnetization 18.8091318 Broyden mixing: rms(total) = 0.46959E+01 rms(broyden)= 0.46947E+01 rms(prec ) = 0.47904E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6303 3.0647 1.5979 0.9558 1.0824 1.0824 1.0772 0.8622 0.8622 0.7396 0.7396 0.6525 0.6525 0.7486 0.6657 0.6657 0.4840 0.4840 0.4248 0.4248 0.4690 0.3800 0.3800 0.3712 0.3216 0.3216 0.2239 0.2239 0.2160 0.2160 0.2165 0.1756 0.1269 0.2612 0.2612 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 117.93208328 Ewald energy TEWEN = 13328.87268662 -Hartree energ DENC = -23564.79110062 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 243.13881261 PAW double counting = 48044838.83380988-48044204.90205978 entropy T*S EENTRO = 0.02357801 eigenvalues EBANDS = -2122.50632908 atomic energy EATOM = 12445.10377463 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1081.70525556 eV energy without entropy = 1081.68167755 energy(sigma->0) = 1081.69739622 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 40) --------------------------------------- eigenvalue-minimisations : 4311 total energy-change (2. order) :-0.1145302E+01 (-0.8960291E+00) number of electron 294.0000150 magnetization 37.9338671 augmentation part -4.5548218 magnetization 18.5783576 Broyden mixing: rms(total) = 0.43650E+01 rms(broyden)= 0.43642E+01 rms(prec ) = 0.44210E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6319 3.0057 1.6302 0.9565 1.1481 1.1481 0.8931 0.8931 1.0396 0.7466 0.7466 0.7977 0.6276 0.6276 0.6588 0.6588 0.4918 0.4918 0.5019 0.3961 0.3961 0.4230 0.4230 0.3835 0.3835 0.3710 0.3287 0.3287 0.2239 0.2239 0.2160 0.2160 0.1269 0.1756 0.2164 0.2195 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 117.93208328 Ewald energy TEWEN = 13328.87268662 -Hartree energ DENC = -23553.54453600 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 241.79664558 PAW double counting = 48059882.00229400-48059248.01886481 entropy T*S EENTRO = -0.00250411 eigenvalues EBANDS = -2133.58162552 atomic energy EATOM = 12445.10377463 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1080.55995367 eV energy without entropy = 1080.56245778 energy(sigma->0) = 1080.56078837 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 41) --------------------------------------- eigenvalue-minimisations : 3969 total energy-change (2. order) : 0.1032436E+02 (-0.3164882E+00) number of electron 294.0000170 magnetization 37.7842271 augmentation part -4.9348032 magnetization 15.3364422 Broyden mixing: rms(total) = 0.42763E+01 rms(broyden)= 0.42754E+01 rms(prec ) = 0.43142E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6245 2.9563 1.6686 1.1907 1.1907 0.9568 0.9164 0.9164 0.7474 0.7474 0.9229 0.9229 0.6433 0.6433 0.6439 0.6439 0.4931 0.4931 0.4200 0.4200 0.4206 0.4206 0.4114 0.4114 0.3954 0.3954 0.3210 0.3210 0.2239 0.2239 0.1269 0.2160 0.2160 0.1756 0.2166 0.2254 0.2254 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 117.93208328 Ewald energy TEWEN = 13328.87268662 -Hartree energ DENC = -23562.09164600 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 248.80360813 PAW double counting = 47998181.49838141-47997547.48253562 entropy T*S EENTRO = -0.01116399 eigenvalues EBANDS = -2121.74087291 atomic energy EATOM = 12445.10377463 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1090.88431556 eV energy without entropy = 1090.89547955 energy(sigma->0) = 1090.88803689 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 42) --------------------------------------- eigenvalue-minimisations : 3987 total energy-change (2. order) : 0.1622754E+01 (-0.1094049E+00) number of electron 294.0000168 magnetization 37.6642908 augmentation part -4.7148117 magnetization 16.8330072 Broyden mixing: rms(total) = 0.42018E+01 rms(broyden)= 0.42015E+01 rms(prec ) = 0.42306E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6150 2.9634 1.6718 1.2138 1.2138 0.9568 0.9231 0.9231 0.7473 0.7473 0.9189 0.9189 0.6404 0.6404 0.6462 0.6462 0.4895 0.4895 0.4262 0.4262 0.4194 0.4194 0.4068 0.4068 0.3922 0.3922 0.3258 0.3258 0.2239 0.2239 0.2262 0.2262 0.1269 0.2160 0.2160 0.1756 0.2165 0.2109 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 117.93208328 Ewald energy TEWEN = 13328.87268662 -Hartree energ DENC = -23554.74880055 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 249.24695109 PAW double counting = 47963990.24699170-47963356.15335084 entropy T*S EENTRO = -0.01670695 eigenvalues EBANDS = -2127.97655970 atomic energy EATOM = 12445.10377463 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1092.50706929 eV energy without entropy = 1092.52377624 energy(sigma->0) = 1092.51263827 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 43) ---------------------------------------