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 20:59:39 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 0.016 0.970 0.556- 21 2.39 2 0.968 0.371 0.190- 68 1.09 43 1.91 7 2.08 13 2.09 29 2.18 27 2.27 10 2.58 8 2.66 3 0.136 0.462 0.574- 67 1.61 9 2.63 4 0.943 0.531 0.267- 5 0.001 0.238 0.433- 57 1.94 25 2.29 6 2.29 16 2.33 6 0.251 0.238 0.318- 5 2.29 24 2.29 8 2.33 7 0.001 0.311 0.063- 2 2.08 8 2.34 27 2.34 18 2.37 8 0.251 0.311 0.187- 6 2.33 7 2.34 26 2.34 10 2.37 2 2.66 9 0.001 0.387 0.437- 13 2.33 10 2.34 29 2.34 16 2.37 3 2.63 10 0.251 0.387 0.314- 13 0.97 9 2.34 28 2.34 8 2.37 2 2.58 11 0.080 0.772 0.730- 20 2.10 12 0.275 0.648 0.003- 55 2.12 13 0.176 0.412 0.271- 10 0.97 2 2.09 9 2.33 14 0.193 0.747 0.308- 32 0.48 47 2.08 15 0.251 0.238 0.818- 31 1.07 45 1.36 34 2.29 17 2.33 16 0.001 0.311 0.563- 57 2.19 5 2.33 36 2.34 17 2.34 9 2.37 17 0.251 0.311 0.687- 45 1.36 31 1.58 57 2.30 15 2.33 16 2.34 19 2.37 18 0.001 0.387 0.937- 43 1.80 38 2.34 19 2.34 30 2.37 7 2.37 19 0.251 0.387 0.814- 18 2.34 37 2.34 17 2.37 20 0.079 0.710 0.603- 47 1.96 11 2.10 21 0.304 0.996 0.497- 1 2.39 22 0.362 0.124 0.270- 23 0.462 0.140 0.506- 24 2.61 24 0.501 0.238 0.433- 6 2.29 25 2.29 23 2.61 25 0.751 0.238 0.318- 5 2.29 24 2.29 27 2.33 26 0.501 0.311 0.063- 34 2.33 27 2.34 8 2.34 37 2.37 58 2.50 27 0.751 0.311 0.187- 2 2.27 25 2.33 7 2.34 26 2.34 29 2.37 28 0.501 0.387 0.437- 33 0.71 29 2.34 10 2.34 29 0.751 0.387 0.314- 33 1.99 2 2.18 28 2.34 9 2.34 27 2.37 30 0.852 0.468 0.910- 18 2.37 38 2.43 31 0.265 0.250 0.724- 45 0.62 15 1.07 17 1.58 57 1.86 32 0.246 0.738 0.320- 14 0.48 33 0.557 0.365 0.425- 28 0.71 29 1.99 34 0.501 0.238 0.933- 58 1.61 48 2.03 15 2.29 35 2.29 26 2.33 35 0.751 0.238 0.818- 48 1.10 58 2.27 34 2.29 36 2.33 36 0.751 0.311 0.687- 35 2.33 16 2.34 38 2.37 37 0.501 0.387 0.937- 19 2.34 38 2.34 26 2.37 38 0.751 0.387 0.814- 18 2.34 37 2.34 36 2.37 30 2.43 39 0.348 0.020 0.888- 40 0.657 0.774 0.008- 54 0.91 53 1.46 51 1.89 41 0.758 0.096 0.710- 42 0.751 0.543 0.639- 43 0.827 0.386 0.049- 18 1.80 2 1.91 44 0.961 0.012 0.318- 45 0.192 0.261 0.713- 31 0.62 15 1.36 17 1.36 57 1.66 46 0.492 0.884 0.630- 47 0.026 0.754 0.459- 20 1.96 14 2.08 48 0.626 0.239 0.768- 35 1.10 34 2.03 49 0.723 0.963 0.649- 50 0.906 0.626 0.952- 51 0.593 0.783 0.841- 40 1.89 52 0.527 0.674 0.325- 53 0.751 0.765 0.124- 54 1.13 40 1.46 54 0.657 0.793 0.079- 40 0.91 53 1.13 55 0.095 0.711 0.978- 64 1.15 12 2.12 56 0.796 0.651 0.289- 57 0.164 0.240 0.570- 45 1.66 31 1.86 5 1.94 16 2.19 17 2.30 58 0.670 0.228 0.018- 34 1.61 35 2.27 26 2.50 59 0.836 0.816 0.576- 60 0.445 0.199 0.728- 61 0.739 0.817 0.310- 62 0.086 0.939 0.367- 63 0.744 0.727 0.871- 64 0.133 0.715 0.875- 55 1.15 65 0.165 0.567 0.001- 66 0.520 0.961 0.919- 67 0.935 0.476 0.542- 3 1.61 68 0.028 0.345 0.258- 2 1.09 69 0.209 0.950 0.632- 70 0.550 0.546 0.239- 71 0.653 0.132 0.802- 72 0.691 0.585 0.912- 73 0.033 0.650 0.671- 74 0.648 0.830 0.226- 75 0.395 0.750 0.847- ----------------------------------------------------------------------------- | | | 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) 0.016081150 0.969894500 0.555673760 0.968167600 0.371416300 0.189684510 0.135803810 0.462379830 0.573717670 0.943316720 0.530803560 0.267402990 0.000851290 0.237607730 0.432771880 0.250851290 0.237607730 0.317786480 0.000851290 0.310525090 0.063389020 0.250851290 0.310525090 0.187169340 0.000851290 0.387029220 0.437001470 0.250851290 0.387029220 0.313556890 0.079524290 0.772188550 0.730279840 0.275465180 0.648489190 0.003084710 0.175801880 0.411891440 0.270985330 0.193168130 0.747262980 0.308369830 0.250851290 0.237607730 0.817786480 0.000851290 0.310525090 0.563389020 0.250851290 0.310525090 0.687169340 0.000851290 0.387029220 0.937001470 0.250851290 0.387029220 0.813556890 0.079047480 0.709844950 0.602658320 0.304273820 0.996449920 0.497251810 0.362389570 0.124465740 0.269897760 0.461550760 0.140288580 0.505977460 0.500851290 0.237607730 0.432771880 0.750851290 0.237607730 0.317786480 0.500851290 0.310525090 0.063389020 0.750851290 0.310525090 0.187169340 0.500851290 0.387029220 0.437001470 0.750851290 0.387029220 0.313556890 0.851757040 0.468140730 0.909525350 0.264506020 0.250417980 0.723874550 0.246120060 0.738467700 0.319891650 0.557204500 0.365256890 0.425461000 0.500851290 0.237607730 0.932771880 0.750851290 0.237607730 0.817786480 0.750851290 0.310525090 0.687169340 0.500851290 0.387029220 0.937001470 0.750851290 0.387029220 0.813556890 0.348388430 0.020144820 0.888195040 0.656909740 0.773853050 0.007991510 0.757640460 0.096270420 0.709515820 0.751242790 0.542869260 0.639447240 0.827083380 0.385941350 0.048635250 0.961388230 0.012127230 0.318278470 0.192420430 0.260824950 0.712825020 0.491698290 0.884190420 0.630356200 0.025735160 0.753785590 0.458680110 0.625559470 0.239455950 0.767835380 0.722841990 0.963389810 0.648951830 0.905882060 0.625507300 0.952421790 0.592831970 0.782761960 0.840501000 0.527412280 0.673828920 0.325336950 0.750804810 0.764740390 0.123637810 0.657365880 0.793160080 0.078913030 0.094740960 0.711041860 0.977611950 0.796485020 0.651046910 0.288951130 0.163582210 0.239722100 0.569549730 0.669719520 0.228219390 0.017710280 0.836178640 0.816452620 0.575914750 0.445256110 0.198874250 0.727760320 0.738536890 0.816910220 0.309965620 0.085880470 0.939191500 0.367080300 0.744046260 0.726642530 0.871467160 0.132891350 0.715362270 0.875084200 0.164956660 0.566767000 0.001278790 0.519613840 0.960705140 0.919187480 0.935279460 0.475505330 0.542132810 0.028422620 0.345348230 0.257537950 0.209216230 0.950066070 0.631671570 0.550344300 0.546084090 0.239462130 0.653489250 0.132429410 0.802150350 0.691455240 0.584608520 0.911733480 0.033459800 0.649935980 0.670908480 0.647826470 0.830205830 0.225637210 0.394536570 0.749752880 0.847119820 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) 0.01608115 0.96989450 0.55567376 0.96816760 0.37141630 0.18968451 0.13580381 0.46237983 0.57371767 0.94331672 0.53080356 0.26740299 0.00085129 0.23760773 0.43277188 0.25085129 0.23760773 0.31778648 0.00085129 0.31052509 0.06338902 0.25085129 0.31052509 0.18716934 0.00085129 0.38702922 0.43700147 0.25085129 0.38702922 0.31355689 0.07952429 0.77218855 0.73027984 0.27546518 0.64848919 0.00308471 0.17580188 0.41189144 0.27098533 0.19316813 0.74726298 0.30836983 0.25085129 0.23760773 0.81778648 0.00085129 0.31052509 0.56338902 0.25085129 0.31052509 0.68716934 0.00085129 0.38702922 0.93700147 0.25085129 0.38702922 0.81355689 0.07904748 0.70984495 0.60265832 0.30427382 0.99644992 0.49725181 0.36238957 0.12446574 0.26989776 0.46155076 0.14028858 0.50597746 0.50085129 0.23760773 0.43277188 0.75085129 0.23760773 0.31778648 0.50085129 0.31052509 0.06338902 0.75085129 0.31052509 0.18716934 0.50085129 0.38702922 0.43700147 0.75085129 0.38702922 0.31355689 0.85175704 0.46814073 0.90952535 0.26450602 0.25041798 0.72387455 0.24612006 0.73846770 0.31989165 0.55720450 0.36525689 0.42546100 0.50085129 0.23760773 0.93277188 0.75085129 0.23760773 0.81778648 0.75085129 0.31052509 0.68716934 0.50085129 0.38702922 0.93700147 0.75085129 0.38702922 0.81355689 0.34838843 0.02014482 0.88819504 0.65690974 0.77385305 0.00799151 0.75764046 0.09627042 0.70951582 0.75124279 0.54286926 0.63944724 0.82708338 0.38594135 0.04863525 0.96138823 0.01212723 0.31827847 0.19242043 0.26082495 0.71282502 0.49169829 0.88419042 0.63035620 0.02573516 0.75378559 0.45868011 0.62555947 0.23945595 0.76783538 0.72284199 0.96338981 0.64895183 0.90588206 0.62550730 0.95242179 0.59283197 0.78276196 0.84050100 0.52741228 0.67382892 0.32533695 0.75080481 0.76474039 0.12363781 0.65736588 0.79316008 0.07891303 0.09474096 0.71104186 0.97761195 0.79648502 0.65104691 0.28895113 0.16358221 0.23972210 0.56954973 0.66971952 0.22821939 0.01771028 0.83617864 0.81645262 0.57591475 0.44525611 0.19887425 0.72776032 0.73853689 0.81691022 0.30996562 0.08588047 0.93919150 0.36708030 0.74404626 0.72664253 0.87146716 0.13289135 0.71536227 0.87508420 0.16495666 0.56676700 0.00127879 0.51961384 0.96070514 0.91918748 0.93527946 0.47550533 0.54213281 0.02842262 0.34534823 0.25753795 0.20921623 0.95006607 0.63167157 0.55034430 0.54608409 0.23946213 0.65348925 0.13242941 0.80215035 0.69145524 0.58460852 0.91173348 0.03345980 0.64993598 0.67090848 0.64782647 0.83020583 0.22563721 0.39453657 0.74975288 0.84711982 position of ions in cartesian coordinates (Angst): 0.12323146 24.56374209 6.02198101 7.41916514 9.40656350 2.05566035 1.04067818 11.71032405 6.21752756 7.22873036 13.44323712 2.89791573 0.00652352 6.01770089 4.69006138 1.92229852 6.01770089 3.44393471 0.00652352 7.86442053 0.68696329 1.92229852 7.86442053 2.02840280 0.00652352 9.80197943 4.73589855 1.92229852 9.80197943 3.39809754 0.60940259 19.55660166 7.91423250 2.11091722 16.42376692 0.03342980 1.34718739 10.43164499 2.93673848 1.48026670 18.92533168 3.34188402 1.92229852 6.01770089 8.86256471 0.00652352 7.86442053 6.10559329 1.92229852 7.86442053 7.44703280 0.00652352 9.80197943 10.15452855 1.92229852 9.80197943 8.81672754 0.60574874 17.97767517 6.53116491 2.33168071 25.23628996 5.38884715 2.77702751 3.15224422 2.92495220 3.53690963 3.55297663 5.48340929 3.83807352 6.01770089 4.69006138 5.75384852 6.01770089 3.44393471 3.83807352 7.86442053 0.68696329 5.75384852 7.86442053 2.02840280 3.83807352 9.80197943 4.73589855 5.75384852 9.80197943 3.39809754 6.52709937 11.85622576 9.85676269 2.02693608 6.34213585 7.84481671 1.88604263 18.70258066 3.46674898 4.26991380 9.25056905 4.61083148 3.83807352 6.01770089 10.10869138 5.75384852 6.01770089 8.86256471 5.75384852 7.86442053 7.44703280 3.83807352 9.80197943 10.15452855 5.75384852 9.80197943 8.81672754 2.66973538 0.51019174 9.62560058 5.03396503 19.59875711 0.08660607 5.80587461 2.43816391 7.68920742 5.75684862 13.74881545 6.92985600 6.33802265 9.77442782 0.52707285 7.36721415 0.30713665 3.44926653 1.47453700 6.60570485 7.72507008 3.76793317 22.39318342 6.83133403 0.19721110 19.09052461 4.97083561 4.79372477 6.06450928 8.32123165 5.53921045 24.39900301 7.03285971 6.94186481 15.84172298 10.32164257 4.54293067 19.82438595 9.10872787 4.04161304 17.06552599 3.52576111 5.75349234 19.36796807 1.33989509 5.03746048 20.08773082 0.85520102 0.72600945 18.00798835 10.59463488 6.10354436 16.48854425 3.13143852 1.25354683 6.07124985 6.17235851 5.13212765 5.77992992 0.19193091 6.40772054 20.67764234 6.24133788 3.41204210 5.03672903 7.88692781 5.65948204 20.68923161 3.35917802 0.65811063 23.78615177 3.97814465 5.70170090 18.40309404 9.44431619 1.01835970 18.11740792 9.48351500 1.26407938 14.35405440 0.01385858 3.98185282 24.33101052 9.96147371 7.16714003 12.04274309 5.87523422 0.21780538 8.74635834 2.79100572 1.60324489 24.06156330 6.84558904 4.21734341 13.83023488 2.59511336 5.00775347 3.35393372 8.69311190 5.29869065 14.80591230 9.88069277 0.25640579 16.46040862 7.27080963 4.96435902 21.02595889 2.44528911 3.02337319 18.98839139 9.18045774 -------------------------------------------------------------------------------------------------------- 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 530055. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7048. 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 1394 Maximum index for augmentation-charges 1511 (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 : 3717 total energy-change (2. order) : 0.2463788E+04 (-0.9906248E+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 = 2278.54128869 -Hartree energ DENC = -12577.87990554 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 153.78687382 PAW double counting = 10046.92708312 -9370.43527668 entropy T*S EENTRO = -0.00488041 eigenvalues EBANDS = -630.18314312 atomic energy EATOM = 12445.10377463 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2463.78789777 eV energy without entropy = 2463.79277819 energy(sigma->0) = 2463.78952458 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 5049 total energy-change (2. order) :-0.1759381E+04 (-0.1643448E+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 = 2278.54128869 -Hartree energ DENC = -12577.87990554 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 153.78687382 PAW double counting = 10046.92708312 -9370.43527668 entropy T*S EENTRO = 0.01582525 eigenvalues EBANDS = -2389.58439617 atomic energy EATOM = 12445.10377463 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 704.40735039 eV energy without entropy = 704.39152514 energy(sigma->0) = 704.40207531 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 4689 total energy-change (2. order) :-0.2988697E+03 (-0.2813820E+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 = 2278.54128869 -Hartree energ DENC = -12577.87990554 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 153.78687382 PAW double counting = 10046.92708312 -9370.43527668 entropy T*S EENTRO = 0.01725999 eigenvalues EBANDS = -2688.45557762 atomic energy EATOM = 12445.10377463 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 405.53760367 eV energy without entropy = 405.52034368 energy(sigma->0) = 405.53185034 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 5238 total energy-change (2. order) :-0.1710252E+02 (-0.1689700E+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 = 2278.54128869 -Hartree energ DENC = -12577.87990554 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 153.78687382 PAW double counting = 10046.92708312 -9370.43527668 entropy T*S EENTRO = -0.00218058 eigenvalues EBANDS = -2705.53865724 atomic energy EATOM = 12445.10377463 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 388.43508348 eV energy without entropy = 388.43726407 energy(sigma->0) = 388.43581035 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 5319 total energy-change (2. order) :-0.4791032E+00 (-0.4776250E+00) number of electron 294.0000132 magnetization 69.9842827 augmentation part -1.6304881 magnetization 49.4486479 Broyden mixing: rms(total) = 0.25186E+03 rms(broyden)= 0.25186E+03 rms(prec ) = 0.25187E+03 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 117.93208328 Ewald energy TEWEN = 2278.54128869 -Hartree energ DENC = -12577.87990554 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 153.78687382 PAW double counting = 10046.92708312 -9370.43527668 entropy T*S EENTRO = -0.00404322 eigenvalues EBANDS = -2706.01589781 atomic energy EATOM = 12445.10377463 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 387.95598029 eV energy without entropy = 387.96002350 energy(sigma->0) = 387.95732802 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 4482 total energy-change (2. order) : 0.8026188E+02 (-0.5648288E+02) number of electron 293.9999890 magnetization 64.6074165 augmentation part -11.1744515 magnetization 37.9634052 Broyden mixing: rms(total) = 0.72136E+02 rms(broyden)= 0.72135E+02 rms(prec ) = 0.72508E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3479 1.3479 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 117.93208328 Ewald energy TEWEN = 2278.54128869 -Hartree energ DENC = -13270.35072390 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 255.64893204 PAW double counting = 4925757.97246029 -4925097.06847484 entropy T*S EENTRO = 0.05153448 eigenvalues EBANDS = -2019.61301299 atomic energy EATOM = 12445.10377463 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 468.21786167 eV energy without entropy = 468.16632719 energy(sigma->0) = 468.20068351 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 6939 total energy-change (2. order) :-0.1996670E+04 (-0.1364934E+04) number of electron 294.0000155 magnetization 64.4583004 augmentation part 3.9404950 magnetization 26.8376124 Broyden mixing: rms(total) = 0.16067E+03 rms(broyden)= 0.16067E+03 rms(prec ) = 0.16336E+03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7254 1.2843 0.1665 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 117.93208328 Ewald energy TEWEN = 2278.54128869 -Hartree energ DENC = -13303.66370258 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 213.51641276 PAW double counting = 9144623.26779532 -9143962.35134745 entropy T*S EENTRO = 0.01259708 eigenvalues EBANDS = -3940.81113809 atomic energy EATOM = 12445.10377463 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1528.45223637 eV energy without entropy = -1528.46483345 energy(sigma->0) = -1528.45643540 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 5139 total energy-change (2. order) : 0.1526422E+04 (-0.2755913E+03) number of electron 294.0000171 magnetization 62.9799382 augmentation part 2.6612968 magnetization 40.1306289 Broyden mixing: rms(total) = 0.87190E+02 rms(broyden)= 0.87190E+02 rms(prec ) = 0.88370E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5666 1.3269 0.1865 0.1865 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 117.93208328 Ewald energy TEWEN = 2278.54128869 -Hartree energ DENC = -12889.81585193 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 221.12482054 PAW double counting = 8399241.13207109 -8398579.11557570 entropy T*S EENTRO = 0.00253511 eigenvalues EBANDS = -2836.93562735 atomic energy EATOM = 12445.10377463 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2.03048164 eV energy without entropy = -2.03301675 energy(sigma->0) = -2.03132668 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 4752 total energy-change (2. order) :-0.9101207E+02 (-0.6194191E+02) number of electron 294.0000162 magnetization 60.1101034 augmentation part 1.9569044 magnetization 27.1639047 Broyden mixing: rms(total) = 0.62958E+02 rms(broyden)= 0.62958E+02 rms(prec ) = 0.64933E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7104 1.7225 0.4236 0.4236 0.2719 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 117.93208328 Ewald energy TEWEN = 2278.54128869 -Hartree energ DENC = -13144.98855593 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 233.16732769 PAW double counting = 9115896.89685722 -9115238.46889659 entropy T*S EENTRO = -0.02109993 eigenvalues EBANDS = -2681.20533297 atomic energy EATOM = 12445.10377463 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -93.04255392 eV energy without entropy = -93.02145399 energy(sigma->0) = -93.03552061 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 5328 total energy-change (2. order) : 0.6357744E+03 (-0.1011078E+03) number of electron 294.0000152 magnetization 59.0513631 augmentation part -1.0181444 magnetization 39.7554279 Broyden mixing: rms(total) = 0.16838E+02 rms(broyden)= 0.16837E+02 rms(prec ) = 0.17197E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6222 1.5184 0.4777 0.4777 0.3185 0.3185 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 117.93208328 Ewald energy TEWEN = 2278.54128869 -Hartree energ DENC = -13182.88135926 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 286.41356912 PAW double counting = 11555810.63531219-11555159.18486682 entropy T*S EENTRO = -0.02146501 eigenvalues EBANDS = -2053.80646883 atomic energy EATOM = 12445.10377463 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 542.73186797 eV energy without entropy = 542.75333299 energy(sigma->0) = 542.73902298 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 4644 total energy-change (2. order) :-0.2657326E+02 (-0.4135135E+02) number of electron 294.0000129 magnetization 57.1577384 augmentation part -1.2326953 magnetization 38.6619212 Broyden mixing: rms(total) = 0.13513E+02 rms(broyden)= 0.13513E+02 rms(prec ) = 0.14796E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6686 1.3887 0.7388 0.7388 0.4328 0.4328 0.2796 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 117.93208328 Ewald energy TEWEN = 2278.54128869 -Hartree energ DENC = -13283.51856450 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 263.57405552 PAW double counting = 10613185.45255066-10612533.15402682 entropy T*S EENTRO = -0.01063489 eigenvalues EBANDS = -1957.76192194 atomic energy EATOM = 12445.10377463 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 516.15860464 eV energy without entropy = 516.16923953 energy(sigma->0) = 516.16214960 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 4617 total energy-change (2. order) : 0.5336439E+02 (-0.4103145E+02) number of electron 294.0000120 magnetization 53.7170185 augmentation part -3.9892047 magnetization 32.2016268 Broyden mixing: rms(total) = 0.27604E+02 rms(broyden)= 0.27603E+02 rms(prec ) = 0.28074E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6869 1.4409 0.9543 0.9543 0.4411 0.4411 0.3260 0.2510 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 117.93208328 Ewald energy TEWEN = 2278.54128869 -Hartree energ DENC = -13147.91685268 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 269.94163646 PAW double counting = 9996125.42995670 -9995471.65881130 entropy T*S EENTRO = 0.00495065 eigenvalues EBANDS = -2047.85503596 atomic energy EATOM = 12445.10377463 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 569.52299047 eV energy without entropy = 569.51803982 energy(sigma->0) = 569.52134025 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 4743 total energy-change (2. order) :-0.1887949E+01 (-0.2494798E+02) number of electron 293.9999972 magnetization 52.0539097 augmentation part -8.2835275 magnetization 30.1574025 Broyden mixing: rms(total) = 0.29494E+02 rms(broyden)= 0.29493E+02 rms(prec ) = 0.29701E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6697 1.6299 0.9701 0.9701 0.4475 0.4475 0.2799 0.3063 0.3063 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 117.93208328 Ewald energy TEWEN = 2278.54128869 -Hartree energ DENC = -13193.74286739 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 257.26946414 PAW double counting = 10279050.97285639-10278394.61469387 entropy T*S EENTRO = 0.02367153 eigenvalues EBANDS = -1993.85053602 atomic energy EATOM = 12445.10377463 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 567.63504138 eV energy without entropy = 567.61136985 energy(sigma->0) = 567.62715087 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 4428 total energy-change (2. order) : 0.1334690E+02 (-0.1066559E+02) number of electron 294.0000082 magnetization 50.1782565 augmentation part -5.0262039 magnetization 30.7977242 Broyden mixing: rms(total) = 0.25604E+02 rms(broyden)= 0.25603E+02 rms(prec ) = 0.25700E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6668 1.9640 0.9202 0.9202 0.4781 0.4781 0.3866 0.3866 0.2795 0.1879 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 117.93208328 Ewald energy TEWEN = 2278.54128869 -Hartree energ DENC = -13151.44157824 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 249.46343037 PAW double counting = 10757697.97333631-10757041.43903568 entropy T*S EENTRO = 0.02991257 eigenvalues EBANDS = -2015.18127012 atomic energy EATOM = 12445.10377463 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 580.98194180 eV energy without entropy = 580.95202923 energy(sigma->0) = 580.97197095 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 4689 total energy-change (2. order) :-0.2087372E+01 (-0.4155963E+01) number of electron 294.0000018 magnetization 48.9109409 augmentation part -6.3232584 magnetization 29.0797698 Broyden mixing: rms(total) = 0.23394E+02 rms(broyden)= 0.23393E+02 rms(prec ) = 0.23534E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6445 2.1275 0.8803 0.8803 0.5163 0.5163 0.4171 0.4171 0.3122 0.2370 0.1414 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 117.93208328 Ewald energy TEWEN = 2278.54128869 -Hartree energ DENC = -13140.82402491 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 246.35823258 PAW double counting = 11291310.96766710-11290654.82855189 entropy T*S EENTRO = -0.06103548 eigenvalues EBANDS = -2024.29486401 atomic energy EATOM = 12445.10377463 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 578.89456998 eV energy without entropy = 578.95560546 energy(sigma->0) = 578.91491514 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 4653 total energy-change (2. order) :-0.1342799E+02 (-0.5043255E+01) number of electron 294.0000093 magnetization 47.5121864 augmentation part -5.1261938 magnetization 30.0926194 Broyden mixing: rms(total) = 0.18505E+02 rms(broyden)= 0.18504E+02 rms(prec ) = 0.18744E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6246 2.2803 0.8339 0.8339 0.5495 0.5495 0.4253 0.4253 0.3363 0.2437 0.2437 0.1495 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 117.93208328 Ewald energy TEWEN = 2278.54128869 -Hartree energ DENC = -13158.88172912 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 244.67208868 PAW double counting = 11646067.28586463-11645411.50925260 entropy T*S EENTRO = -0.02321866 eigenvalues EBANDS = -2017.65431587 atomic energy EATOM = 12445.10377463 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 565.46658365 eV energy without entropy = 565.48980232 energy(sigma->0) = 565.47432321 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 4635 total energy-change (2. order) : 0.3740116E+01 (-0.3111512E+01) number of electron 293.9999964 magnetization 46.7190789 augmentation part -7.5510706 magnetization 24.9808263 Broyden mixing: rms(total) = 0.20526E+02 rms(broyden)= 0.20525E+02 rms(prec ) = 0.20775E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6011 2.3590 0.8259 0.8259 0.6042 0.6042 0.4358 0.4358 0.3528 0.2572 0.2572 0.1597 0.0954 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 117.93208328 Ewald energy TEWEN = 2278.54128869 -Hartree energ DENC = -13199.31839872 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 244.60968773 PAW double counting = 11969328.54685712-11968673.18489581 entropy T*S EENTRO = 0.03997845 eigenvalues EBANDS = -1973.06367540 atomic energy EATOM = 12445.10377463 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 569.20669995 eV energy without entropy = 569.16672150 energy(sigma->0) = 569.19337380 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 4248 total energy-change (2. order) : 0.1980465E+01 (-0.4144559E+01) number of electron 294.0000020 magnetization 46.1599888 augmentation part -6.5583448 magnetization 25.6194631 Broyden mixing: rms(total) = 0.17723E+02 rms(broyden)= 0.17722E+02 rms(prec ) = 0.17899E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5819 2.4079 0.8450 0.8450 0.6425 0.6425 0.4387 0.4387 0.3526 0.2890 0.2420 0.1427 0.1393 0.1393 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 117.93208328 Ewald energy TEWEN = 2278.54128869 -Hartree energ DENC = -13214.15985163 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 242.61455985 PAW double counting = 12237231.11567110-12236576.06400114 entropy T*S EENTRO = 0.01764196 eigenvalues EBANDS = -1953.91400177 atomic energy EATOM = 12445.10377463 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 571.18716496 eV energy without entropy = 571.16952300 energy(sigma->0) = 571.18128431 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 4635 total energy-change (2. order) : 0.2190057E+01 (-0.3389409E+01) number of electron 294.0000069 magnetization 44.3879872 augmentation part -5.2499746 magnetization 21.1490476 Broyden mixing: rms(total) = 0.12478E+02 rms(broyden)= 0.12477E+02 rms(prec ) = 0.12680E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5980 2.5396 0.9870 0.9870 0.7271 0.7271 0.4431 0.4431 0.3268 0.3268 0.2327 0.2034 0.2034 0.1419 0.0830 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 117.93208328 Ewald energy TEWEN = 2278.54128869 -Hartree energ DENC = -13231.25160368 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 241.39014383 PAW double counting = 12425846.33722841-12425191.55513868 entropy T*S EENTRO = -0.01516982 eigenvalues EBANDS = -1933.10538437 atomic energy EATOM = 12445.10377463 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 573.37722228 eV energy without entropy = 573.39239210 energy(sigma->0) = 573.38227889 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 4437 total energy-change (2. order) :-0.3347882E+02 (-0.6845598E+01) number of electron 293.9999975 magnetization 42.1513798 augmentation part -6.0825209 magnetization 21.4012066 Broyden mixing: rms(total) = 0.10425E+02 rms(broyden)= 0.10424E+02 rms(prec ) = 0.10648E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6099 2.6773 1.0864 1.0864 0.7802 0.7802 0.4415 0.4415 0.2939 0.2939 0.3164 0.3164 0.2601 0.1694 0.1134 0.0922 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 117.93208328 Ewald energy TEWEN = 2278.54128869 -Hartree energ DENC = -13242.54648733 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 233.58813574 PAW double counting = 12797833.78268884-12797179.41644706 entropy T*S EENTRO = -0.03639512 eigenvalues EBANDS = -1947.05024414 atomic energy EATOM = 12445.10377463 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 539.89839751 eV energy without entropy = 539.93479264 energy(sigma->0) = 539.91052922 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 4563 total energy-change (2. order) :-0.5395188E+01 (-0.3582478E+01) number of electron 294.0000024 magnetization 40.6469942 augmentation part -7.5665386 magnetization 19.9339130 Broyden mixing: rms(total) = 0.88525E+01 rms(broyden)= 0.88509E+01 rms(prec ) = 0.92968E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6284 3.0740 1.0426 1.0426 0.8037 0.8037 0.4717 0.4717 0.4559 0.4559 0.3686 0.2581 0.2581 0.1806 0.1389 0.1389 0.0898 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 117.93208328 Ewald energy TEWEN = 2278.54128869 -Hartree energ DENC = -13264.05762040 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 230.48741676 PAW double counting = 13235964.47709642-13235310.67044217 entropy T*S EENTRO = -0.00636057 eigenvalues EBANDS = -1927.30402669 atomic energy EATOM = 12445.10377463 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 534.50320995 eV energy without entropy = 534.50957051 energy(sigma->0) = 534.50533013 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 4320 total energy-change (2. order) : 0.1103797E+02 (-0.1794689E+01) number of electron 293.9999995 magnetization 39.0302755 augmentation part -6.1155220 magnetization 20.7975153 Broyden mixing: rms(total) = 0.64639E+01 rms(broyden)= 0.64624E+01 rms(prec ) = 0.67671E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6288 3.2762 1.1539 1.1539 0.8060 0.8060 0.5122 0.5122 0.4387 0.4387 0.3023 0.2669 0.2482 0.2482 0.1572 0.1572 0.1205 0.0912 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 117.93208328 Ewald energy TEWEN = 2278.54128869 -Hartree energ DENC = -13280.87258522 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 228.01634320 PAW double counting = 13498777.11170771-13498123.81319621 entropy T*S EENTRO = -0.02500743 eigenvalues EBANDS = -1896.45323121 atomic energy EATOM = 12445.10377463 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 545.54117744 eV energy without entropy = 545.56618487 energy(sigma->0) = 545.54951325 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 4059 total energy-change (2. order) : 0.1809214E+01 (-0.1722427E+01) number of electron 293.9999977 magnetization 38.6092931 augmentation part -7.1606981 magnetization 19.7026405 Broyden mixing: rms(total) = 0.55643E+01 rms(broyden)= 0.55625E+01 rms(prec ) = 0.58971E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6044 3.2760 1.2532 1.0114 0.8066 0.8066 0.5455 0.5455 0.4456 0.4456 0.3132 0.2503 0.2503 0.2511 0.1574 0.1574 0.1363 0.1363 0.0909 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 117.93208328 Ewald energy TEWEN = 2278.54128869 -Hartree energ DENC = -13270.14407743 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 226.18210789 PAW double counting = 13651851.02140491-13651198.06627282 entropy T*S EENTRO = -0.04055565 eigenvalues EBANDS = -1903.17936208 atomic energy EATOM = 12445.10377463 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 547.35039142 eV energy without entropy = 547.39094707 energy(sigma->0) = 547.36390997 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 4068 total energy-change (2. order) : 0.2649649E+01 (-0.5030472E+00) number of electron 294.0000027 magnetization 38.4161320 augmentation part -5.9538845 magnetization 20.7560234 Broyden mixing: rms(total) = 0.51272E+01 rms(broyden)= 0.51254E+01 rms(prec ) = 0.52233E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5837 3.2529 1.2491 0.9965 0.8074 0.8074 0.5371 0.5371 0.4497 0.4497 0.3169 0.2230 0.2230 0.2600 0.2264 0.2264 0.1639 0.1497 0.1229 0.0911 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 117.93208328 Ewald energy TEWEN = 2278.54128869 -Hartree energ DENC = -13268.61692625 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 225.12180306 PAW double counting = 13672747.23816863-13672094.28737920 entropy T*S EENTRO = 0.02741561 eigenvalues EBANDS = -1901.06018771 atomic energy EATOM = 12445.10377463 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 550.00004073 eV energy without entropy = 549.97262513 energy(sigma->0) = 549.99090220 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 4671 total energy-change (2. order) : 0.2609423E+00 (-0.2227845E+00) number of electron 294.0000034 magnetization 38.2221043 augmentation part -6.1562737 magnetization 18.9519165 Broyden mixing: rms(total) = 0.49624E+01 rms(broyden)= 0.49606E+01 rms(prec ) = 0.50978E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5718 3.1554 1.2765 0.9417 0.8268 0.8268 0.5434 0.5434 0.4548 0.4548 0.3559 0.3559 0.3235 0.2712 0.2392 0.2392 0.1531 0.1531 0.0911 0.1176 0.1122 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 117.93208328 Ewald energy TEWEN = 2278.54128869 -Hartree energ DENC = -13272.83730120 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 224.75431092 PAW double counting = 13696340.23282765-13695687.39102385 entropy T*S EENTRO = -0.01113105 eigenvalues EBANDS = -1896.06384598 atomic energy EATOM = 12445.10377463 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 550.26098308 eV energy without entropy = 550.27211413 energy(sigma->0) = 550.26469343 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 4275 total energy-change (2. order) :-0.1846173E+01 (-0.8794059E+00) number of electron 293.9999995 magnetization 38.1276470 augmentation part -6.0620950 magnetization 21.0323411 Broyden mixing: rms(total) = 0.45748E+01 rms(broyden)= 0.45725E+01 rms(prec ) = 0.47505E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5555 3.1153 1.2776 0.9788 0.8440 0.8440 0.5408 0.5408 0.4429 0.4429 0.3993 0.3993 0.2823 0.2823 0.2564 0.2564 0.1602 0.1602 0.1314 0.1314 0.0911 0.0883 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 117.93208328 Ewald energy TEWEN = 2278.54128869 -Hartree energ DENC = -13270.62066487 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 223.65882047 PAW double counting = 13670076.34732562-13669423.50582338 entropy T*S EENTRO = -0.06983976 eigenvalues EBANDS = -1898.97215463 atomic energy EATOM = 12445.10377463 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 548.41481005 eV energy without entropy = 548.48464981 energy(sigma->0) = 548.43808997 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 3897 total energy-change (2. order) : 0.1034115E+01 (-0.1611461E+00) number of electron 294.0000005 magnetization 38.1012890 augmentation part -6.0216154 magnetization 21.0202693 Broyden mixing: rms(total) = 0.42170E+01 rms(broyden)= 0.42161E+01 rms(prec ) = 0.43343E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5366 3.1111 1.2879 0.9710 0.8432 0.8432 0.5430 0.5430 0.4429 0.4429 0.3928 0.3928 0.2824 0.2824 0.2597 0.2597 0.1247 0.1651 0.1651 0.1325 0.1325 0.0911 0.0955 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 117.93208328 Ewald energy TEWEN = 2278.54128869 -Hartree energ DENC = -13270.44757802 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 224.23815279 PAW double counting = 13649130.88544445-13648478.01978095 entropy T*S EENTRO = -0.04343531 eigenvalues EBANDS = -1898.74102444 atomic energy EATOM = 12445.10377463 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 549.44892511 eV energy without entropy = 549.49236041 energy(sigma->0) = 549.46340354 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 4023 total energy-change (2. order) :-0.4675907E-01 (-0.1243833E-01) number of electron 294.0000008 magnetization 38.0846886 augmentation part -5.9930438 magnetization 21.1126468 Broyden mixing: rms(total) = 0.42179E+01 rms(broyden)= 0.42178E+01 rms(prec ) = 0.43278E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5240 3.1134 1.2614 0.9662 0.8388 0.8388 0.5498 0.5498 0.4455 0.4455 0.3572 0.3572 0.2770 0.2770 0.2675 0.2675 0.2140 0.2140 0.1843 0.1689 0.1422 0.1264 0.0911 0.0995 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 117.93208328 Ewald energy TEWEN = 2278.54128869 -Hartree energ DENC = -13270.40752694 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 224.18887789 PAW double counting = 13649187.03445598-13648534.16829880 entropy T*S EENTRO = -0.02825201 eigenvalues EBANDS = -1898.79423669 atomic energy EATOM = 12445.10377463 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 549.40216603 eV energy without entropy = 549.43041804 energy(sigma->0) = 549.41158337 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 4338 total energy-change (2. order) : 0.5865014E+00 (-0.2254971E-01) number of electron 294.0000007 magnetization 38.0897257 augmentation part -6.0791765 magnetization 21.0795006 Broyden mixing: rms(total) = 0.41640E+01 rms(broyden)= 0.41638E+01 rms(prec ) = 0.42803E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5081 3.1121 1.2611 0.9730 0.8374 0.8374 0.5484 0.5484 0.4462 0.4462 0.3425 0.3425 0.2146 0.2146 0.2879 0.2879 0.2553 0.2553 0.1585 0.1997 0.1647 0.1433 0.1259 0.0911 0.1005 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 117.93208328 Ewald energy TEWEN = 2278.54128869 -Hartree energ DENC = -13272.55511345 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 224.79425713 PAW double counting = 13659279.14916142-13658626.34659914 entropy T*S EENTRO = -0.01665995 eigenvalues EBANDS = -1896.61352522 atomic energy EATOM = 12445.10377463 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 549.98866738 eV energy without entropy = 550.00532733 energy(sigma->0) = 549.99422070 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 3933 total energy-change (2. order) : 0.4307646E-01 (-0.1845982E-01) number of electron 294.0000006 magnetization 38.1063030 augmentation part -6.1843652 magnetization 20.6886887 Broyden mixing: rms(total) = 0.42216E+01 rms(broyden)= 0.42215E+01 rms(prec ) = 0.43498E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5037 3.1119 1.2703 0.9718 0.8361 0.8361 0.5473 0.5473 0.4470 0.4470 0.3637 0.3637 0.2521 0.2521 0.2953 0.2953 0.2146 0.2146 0.2398 0.2398 0.2232 0.1625 0.1442 0.1255 0.0911 0.1012 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 117.93208328 Ewald energy TEWEN = 2278.54128869 -Hartree energ DENC = -13273.40005895 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 225.05934058 PAW double counting = 13654822.45026524-13654169.63284187 entropy T*S EENTRO = -0.06207223 eigenvalues EBANDS = -1895.96003551 atomic energy EATOM = 12445.10377463 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 550.03174385 eV energy without entropy = 550.09381608 energy(sigma->0) = 550.05243459 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 4158 total energy-change (2. order) : 0.1841159E+00 (-0.2422763E-01) number of electron 294.0000005 magnetization 38.2271705 augmentation part -6.1998793 magnetization 21.0679239 Broyden mixing: rms(total) = 0.41504E+01 rms(broyden)= 0.41503E+01 rms(prec ) = 0.42854E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5257 2.9733 1.3680 0.8819 0.8819 0.8581 0.5380 0.5380 0.5526 0.5526 0.4459 0.4459 0.4339 0.4339 0.2424 0.3269 0.3269 0.2758 0.2758 0.2587 0.2171 0.2171 0.1602 0.1453 0.1252 0.0911 0.1015 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 117.93208328 Ewald energy TEWEN = 2278.54128869 -Hartree energ DENC = -13273.92450348 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 225.22814732 PAW double counting = 13652585.01278678-13651932.19008643 entropy T*S EENTRO = -0.05252000 eigenvalues EBANDS = -1895.43511102 atomic energy EATOM = 12445.10377463 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 550.21585976 eV energy without entropy = 550.26837976 energy(sigma->0) = 550.23336643 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 4104 total energy-change (2. order) :-0.1210326E+01 (-0.1195751E+00) number of electron 294.0000001 magnetization 38.1670486 augmentation part -6.2815908 magnetization 19.5045271 Broyden mixing: rms(total) = 0.38642E+01 rms(broyden)= 0.38638E+01 rms(prec ) = 0.40137E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5073 2.9711 1.3723 0.8803 0.8803 0.8436 0.5168 0.5168 0.5533 0.5533 0.4426 0.4426 0.4315 0.4315 0.2441 0.3273 0.3273 0.2799 0.2799 0.2590 0.2161 0.2161 0.0874 0.1602 0.1453 0.1252 0.0911 0.1015 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 117.93208328 Ewald energy TEWEN = 2278.54128869 -Hartree energ DENC = -13277.88749239 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 224.41865753 PAW double counting = 13624526.83980071-13623874.10636837 entropy T*S EENTRO = -0.04162446 eigenvalues EBANDS = -1891.79458584 atomic energy EATOM = 12445.10377463 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 549.00553376 eV energy without entropy = 549.04715823 energy(sigma->0) = 549.01940858 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 4041 total energy-change (2. order) :-0.2096256E+00 (-0.1188886E-01) number of electron 294.0000002 magnetization 38.0219421 augmentation part -6.2791631 magnetization 19.2782986 Broyden mixing: rms(total) = 0.38539E+01 rms(broyden)= 0.38538E+01 rms(prec ) = 0.39989E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5241 2.9751 1.3290 0.8680 0.8680 0.6686 0.6686 0.8275 0.4712 0.4712 0.5375 0.5375 0.4275 0.4275 0.3923 0.3923 0.2374 0.3073 0.3073 0.3266 0.3266 0.2583 0.2127 0.2127 0.1602 0.1453 0.1252 0.0911 0.1015 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 117.93208328 Ewald energy TEWEN = 2278.54128869 -Hartree energ DENC = -13278.04284147 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 224.25805359 PAW double counting = 13630355.40864875-13629702.68509045 entropy T*S EENTRO = -0.02723215 eigenvalues EBANDS = -1891.69277666 atomic energy EATOM = 12445.10377463 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 548.79590820 eV energy without entropy = 548.82314036 energy(sigma->0) = 548.80498559 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 4248 total energy-change (2. order) :-0.1094602E+01 (-0.1082536E+00) number of electron 294.0000001 magnetization 37.9259791 augmentation part -6.1402532 magnetization 19.7203533 Broyden mixing: rms(total) = 0.36428E+01 rms(broyden)= 0.36422E+01 rms(prec ) = 0.37726E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5364 3.0239 1.3451 0.8038 0.8038 0.8568 0.8568 0.8202 0.5488 0.5488 0.5658 0.5658 0.4599 0.4599 0.4194 0.4194 0.2382 0.3029 0.3029 0.3310 0.3310 0.2622 0.2406 0.2120 0.2120 0.1602 0.1453 0.1252 0.0911 0.1015 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 117.93208328 Ewald energy TEWEN = 2278.54128869 -Hartree energ DENC = -13278.30349993 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 223.40238591 PAW double counting = 13651166.23622592-13650513.58024787 entropy T*S EENTRO = 0.00557285 eigenvalues EBANDS = -1891.63627708 atomic energy EATOM = 12445.10377463 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 547.70130638 eV energy without entropy = 547.69573353 energy(sigma->0) = 547.69944876 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 35) --------------------------------------- eigenvalue-minimisations : 4212 total energy-change (2. order) :-0.3340452E+00 (-0.1416145E-01) number of electron 294.0000004 magnetization 37.8736123 augmentation part -6.0954663 magnetization 19.7563101 Broyden mixing: rms(total) = 0.36924E+01 rms(broyden)= 0.36923E+01 rms(prec ) = 0.38128E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5516 2.9017 1.4814 1.0127 1.0127 0.8515 0.8515 0.7776 0.5898 0.5898 0.5569 0.5569 0.4828 0.4828 0.2385 0.4414 0.4414 0.3832 0.3133 0.3133 0.3403 0.3403 0.2851 0.2549 0.2118 0.2118 0.1602 0.1453 0.1252 0.0911 0.1015 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 117.93208328 Ewald energy TEWEN = 2278.54128869 -Hartree energ DENC = -13279.42867003 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 223.22207744 PAW double counting = 13666040.27647223-13665387.64821879 entropy T*S EENTRO = 0.00490585 eigenvalues EBANDS = -1890.63645211 atomic energy EATOM = 12445.10377463 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 547.36726119 eV energy without entropy = 547.36235534 energy(sigma->0) = 547.36562590 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 36) --------------------------------------- eigenvalue-minimisations : 4419 total energy-change (2. order) :-0.1235606E+01 (-0.3075448E-01) number of electron 294.0000009 magnetization 37.0950576 augmentation part -6.0962234 magnetization 19.0590321 Broyden mixing: rms(total) = 0.36818E+01 rms(broyden)= 0.36816E+01 rms(prec ) = 0.38038E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5741 2.9177 1.2277 1.2277 1.3706 0.8851 0.8851 0.9131 0.6184 0.6184 0.5413 0.5413 0.5625 0.5625 0.4949 0.4949 0.2385 0.4076 0.4076 0.3152 0.3152 0.3384 0.3384 0.2752 0.2534 0.2119 0.2119 0.1602 0.1453 0.1252 0.0911 0.1015 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 117.93208328 Ewald energy TEWEN = 2278.54128869 -Hartree energ DENC = -13279.10603361 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 222.44281738 PAW double counting = 13658231.74728012-13657579.20306332 entropy T*S EENTRO = 0.01144340 eigenvalues EBANDS = -1891.33793540 atomic energy EATOM = 12445.10377463 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 546.13165516 eV energy without entropy = 546.12021176 energy(sigma->0) = 546.12784069 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 37) --------------------------------------- eigenvalue-minimisations : 4194 total energy-change (2. order) :-0.2301174E+01 (-0.2269697E+00) number of electron 294.0000022 magnetization 36.5905284 augmentation part -6.0488212 magnetization 18.0076849 Broyden mixing: rms(total) = 0.32997E+01 rms(broyden)= 0.32982E+01 rms(prec ) = 0.34185E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5805 2.9987 1.3114 1.3114 1.3535 0.9258 0.9258 0.6301 0.6301 0.7216 0.6277 0.6277 0.5571 0.5571 0.4969 0.4969 0.2385 0.4125 0.4125 0.4522 0.3133 0.3133 0.3416 0.3416 0.2783 0.2538 0.2119 0.2119 0.1602 0.1453 0.1252 0.0911 0.1015 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 117.93208328 Ewald energy TEWEN = 2278.54128869 -Hartree energ DENC = -13287.01357017 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 221.30946481 PAW double counting = 13717446.20370378-13716793.86672430 entropy T*S EENTRO = -0.00190242 eigenvalues EBANDS = -1884.37763674 atomic energy EATOM = 12445.10377463 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 543.83048155 eV energy without entropy = 543.83238397 energy(sigma->0) = 543.83111569 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 38) --------------------------------------- eigenvalue-minimisations : 4176 total energy-change (2. order) :-0.4469686E+00 (-0.1213691E+00) number of electron 294.0000026 magnetization 36.3945428 augmentation part -5.9330650 magnetization 17.2834012 Broyden mixing: rms(total) = 0.32629E+01 rms(broyden)= 0.32624E+01 rms(prec ) = 0.33682E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5747 2.9706 1.3371 1.3371 1.3669 0.9165 0.9165 0.6374 0.6374 0.6466 0.6466 0.6483 0.5422 0.5422 0.4909 0.4909 0.2385 0.4396 0.4396 0.4062 0.4062 0.3142 0.3142 0.3520 0.3520 0.2755 0.2536 0.2119 0.2119 0.1602 0.1453 0.1252 0.0911 0.1015 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 117.93208328 Ewald energy TEWEN = 2278.54128869 -Hartree energ DENC = -13282.84328246 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 219.95610703 PAW double counting = 13729817.16710446-13729164.85883224 entropy T*S EENTRO = 0.01794260 eigenvalues EBANDS = -1887.63267303 atomic energy EATOM = 12445.10377463 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 543.38351296 eV energy without entropy = 543.36557036 energy(sigma->0) = 543.37753210 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 39) --------------------------------------- eigenvalue-minimisations : 4176 total energy-change (2. order) :-0.1048496E+01 (-0.5239362E-01) number of electron 294.0000031 magnetization 36.0235473 augmentation part -5.9337633 magnetization 17.1871392 Broyden mixing: rms(total) = 0.31526E+01 rms(broyden)= 0.31525E+01 rms(prec ) = 0.32495E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5817 2.8805 1.3566 1.3566 1.3770 0.9071 0.9071 0.6454 0.6454 0.7130 0.7130 0.5988 0.5988 0.5969 0.5969 0.4746 0.4746 0.4845 0.4845 0.2385 0.4173 0.4173 0.3137 0.3137 0.3440 0.3440 0.2776 0.2537 0.2119 0.2119 0.1602 0.1453 0.1252 0.0911 0.1015 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 117.93208328 Ewald energy TEWEN = 2278.54128869 -Hartree energ DENC = -13282.22696719 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 219.06350323 PAW double counting = 13729230.90840986-13728578.61538579 entropy T*S EENTRO = 0.03798129 eigenvalues EBANDS = -1888.40967089 atomic energy EATOM = 12445.10377463 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 542.33501710 eV energy without entropy = 542.29703582 energy(sigma->0) = 542.32235667 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 40) --------------------------------------- eigenvalue-minimisations : 4545 total energy-change (2. order) :-0.1898297E+01 (-0.1517610E+00) number of electron 294.0000045 magnetization 35.6596929 augmentation part -5.8144197 magnetization 17.6333837 Broyden mixing: rms(total) = 0.28848E+01 rms(broyden)= 0.28841E+01 rms(prec ) = 0.29585E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5847 2.9178 1.3615 1.3615 1.2994 0.9123 0.9123 0.7690 0.7690 0.6490 0.6490 0.7641 0.6019 0.6019 0.5323 0.5323 0.5078 0.5078 0.2385 0.5108 0.4201 0.4201 0.3137 0.3137 0.3469 0.3469 0.3269 0.2766 0.2537 0.2119 0.2119 0.1602 0.1453 0.1252 0.0911 0.1015 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 117.93208328 Ewald energy TEWEN = 2278.54128869 -Hartree energ DENC = -13277.25619187 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 217.25592765 PAW double counting = 13704218.19634345-13703565.84831058 entropy T*S EENTRO = 0.06006218 eigenvalues EBANDS = -1893.54825724 atomic energy EATOM = 12445.10377463 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 540.43672018 eV energy without entropy = 540.37665800 energy(sigma->0) = 540.41669945 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 41) --------------------------------------- eigenvalue-minimisations : 4041 total energy-change (2. order) :-0.1266622E+01 (-0.9843756E-01) number of electron 294.0000054 magnetization 35.6497631 augmentation part -5.7608918 magnetization 18.2219392 Broyden mixing: rms(total) = 0.27238E+01 rms(broyden)= 0.27232E+01 rms(prec ) = 0.28027E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5687 2.9166 1.3610 1.3610 1.2966 0.9126 0.9126 0.7634 0.7634 0.6494 0.6494 0.7614 0.5957 0.5957 0.5347 0.5347 0.5093 0.5093 0.5157 0.2385 0.4201 0.4201 0.3137 0.3137 0.3464 0.3464 0.3010 0.2755 0.2537 0.2119 0.2119 0.1602 0.1453 0.1252 0.0911 0.1015 0.0554 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 117.93208328 Ewald energy TEWEN = 2278.54128869 -Hartree energ DENC = -13276.57676162 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 216.80729639 PAW double counting = 13725434.31772794-13724781.97599621 entropy T*S EENTRO = 0.06710666 eigenvalues EBANDS = -1895.04642151 atomic energy EATOM = 12445.10377463 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 539.17009825 eV energy without entropy = 539.10299158 energy(sigma->0) = 539.14772936 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 42) ---------------------------------------