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 2024.09.19 19:24:17 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 0.73 0.32 0.75 0.72 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE F 08Apr2002 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 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 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE F 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 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 = 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 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 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 14.049 0.15E-03 0.22E-03 0.24E-06 0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06 1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06 1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-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 H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE F 08Apr2002 : energy of atom 5 EATOM= -659.6475 kinetic energy error for atom= 0.1978 (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 0.849 0.308 0.063- 13 2.36 3 2.38 24 2.38 19 2.38 2 0.850 0.385 0.444- 12 2.35 25 2.35 4 2.35 18 2.37 3 0.099 0.307 0.193- 4 2.35 1 2.38 22 2.38 10 2.38 4 0.099 0.383 0.318- 9 2.34 2 2.35 3 2.35 23 2.36 5 0.859 0.542 0.438- 51 1.64 6 2.37 27 2.38 18 2.38 6 0.105 0.538 0.307- 44 1.68 9 2.36 5 2.37 26 2.37 7 0.850 0.459 0.066- 13 2.34 16 2.35 30 2.36 9 2.37 8 0.846 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39 9 0.100 0.459 0.194- 4 2.34 6 2.36 28 2.36 7 2.37 10 0.095 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38 11 0.350 0.662 0.517- 76 1.63 43 1.70 80 1.71 78 1.73 74 1.75 12 0.850 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39 13 0.850 0.384 0.939- 7 2.34 35 2.36 1 2.36 15 2.36 14 0.100 0.309 0.694- 15 2.37 12 2.37 32 2.37 21 2.39 15 0.100 0.388 0.813- 13 2.36 33 2.36 14 2.37 20 2.39 16 0.851 0.537 0.951- 55 1.67 7 2.35 17 2.38 37 2.39 17 0.102 0.543 0.822- 48 1.62 16 2.38 36 2.38 20 2.40 18 0.851 0.464 0.561- 2 2.37 20 2.38 5 2.38 40 2.38 19 0.846 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38 20 0.101 0.467 0.691- 18 2.38 38 2.38 15 2.39 17 2.40 21 0.096 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.39 22 0.349 0.308 0.063- 33 2.36 3 2.38 24 2.38 39 2.38 23 0.349 0.386 0.444- 25 2.36 4 2.36 32 2.36 38 2.37 24 0.599 0.308 0.193- 25 2.36 22 2.38 1 2.38 31 2.38 25 0.600 0.384 0.318- 30 2.34 2 2.35 23 2.36 24 2.36 26 0.356 0.542 0.434- 43 1.62 27 2.36 6 2.37 38 2.38 27 0.608 0.540 0.309- 52 1.67 26 2.36 30 2.37 5 2.38 28 0.352 0.459 0.068- 33 2.34 36 2.34 9 2.36 30 2.37 29 0.345 0.230 0.442- 45 1.69 10 2.37 31 2.37 32 2.39 30 0.602 0.460 0.196- 25 2.34 7 2.36 27 2.37 28 2.37 31 0.596 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38 32 0.349 0.308 0.564- 23 2.36 14 2.37 34 2.37 29 2.39 33 0.350 0.384 0.940- 28 2.34 35 2.36 22 2.36 15 2.36 34 0.599 0.308 0.694- 35 2.36 12 2.37 32 2.37 41 2.39 35 0.600 0.387 0.812- 13 2.36 33 2.36 34 2.36 40 2.38 36 0.352 0.537 0.953- 47 1.67 28 2.34 37 2.38 17 2.38 37 0.600 0.541 0.821- 56 1.63 36 2.38 40 2.38 16 2.39 38 0.351 0.465 0.561- 23 2.37 40 2.38 26 2.38 20 2.38 39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38 40 0.601 0.465 0.691- 35 2.38 38 2.38 18 2.38 37 2.38 41 0.596 0.230 0.815- 58 1.69 39 2.36 19 2.36 34 2.39 42 0.591 0.662 0.747- 75 1.60 77 1.60 56 1.66 74 1.69 43 0.361 0.595 0.517- 26 1.62 11 1.70 44 0.112 0.589 0.209- 59 1.01 6 1.68 45 0.335 0.178 0.541- 68 1.00 29 1.69 46 0.084 0.177 0.216- 61 1.00 10 1.69 47 0.364 0.589 0.047- 62 1.01 36 1.67 48 0.120 0.604 0.779- 63 0.98 17 1.62 49 0.335 0.178 0.041- 71 1.00 39 1.69 50 0.085 0.180 0.714- 65 1.01 21 1.69 51 0.869 0.592 0.536- 66 0.98 5 1.64 52 0.616 0.591 0.211- 67 1.01 27 1.67 53 0.834 0.178 0.541- 60 1.01 8 1.69 54 0.585 0.178 0.216- 69 1.00 31 1.69 55 0.861 0.590 0.044- 70 1.01 16 1.67 56 0.597 0.596 0.746- 37 1.63 42 1.66 57 0.835 0.178 0.041- 64 1.00 19 1.69 58 0.585 0.179 0.714- 72 1.01 41 1.69 59 0.012 0.594 0.150- 44 1.01 60 0.934 0.175 0.601- 53 1.01 61 0.183 0.174 0.156- 46 1.00 62 0.264 0.594 0.106- 47 1.01 63 0.091 0.624 0.705- 48 0.98 64 0.934 0.174 0.101- 57 1.00 65 0.184 0.176 0.654- 50 1.01 66 0.946 0.622 0.525- 51 0.98 67 0.514 0.595 0.152- 52 1.01 68 0.434 0.175 0.601- 45 1.00 69 0.684 0.174 0.156- 54 1.00 70 0.762 0.595 0.105- 55 1.01 71 0.434 0.174 0.101- 49 1.00 72 0.684 0.175 0.654- 58 1.01 73 0.437 0.752 0.657- 79 1.00 74 0.439 0.688 0.653- 42 1.69 11 1.75 75 0.786 0.680 0.719- 42 1.60 76 0.275 0.681 0.384- 11 1.63 77 0.551 0.679 0.886- 42 1.60 78 0.141 0.664 0.576- 11 1.73 79 0.436 0.791 0.659- 73 1.00 80 0.557 0.676 0.467- 11 1.71 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 . 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) 0.849354330 0.307684740 0.062782650 0.849949580 0.385174920 0.444437800 0.099283720 0.307457840 0.192706860 0.099456330 0.383458300 0.317836860 0.858714220 0.542044250 0.438462210 0.105011740 0.538209800 0.306706720 0.849547720 0.458696440 0.066138000 0.845589980 0.229769770 0.442193780 0.100140430 0.458791550 0.193580440 0.095401110 0.229028850 0.313742560 0.350361980 0.661952520 0.517001440 0.849739460 0.308016940 0.564981890 0.849742240 0.384271790 0.938888160 0.099637560 0.309199560 0.694286750 0.100373970 0.387754840 0.812741090 0.851180810 0.537283790 0.950842910 0.101870930 0.542766500 0.822477030 0.850898740 0.464124740 0.561172630 0.845604700 0.229041260 0.942608230 0.100550790 0.466581660 0.691473100 0.095772760 0.230159560 0.814929130 0.349233870 0.307728520 0.062799390 0.349494030 0.385825020 0.444321450 0.599276840 0.307842090 0.192624140 0.600007080 0.383775510 0.318376400 0.356035540 0.542015360 0.434056670 0.608056370 0.539966770 0.309234320 0.352348490 0.458600850 0.068052490 0.345394700 0.229650500 0.442008790 0.602415060 0.459876910 0.196482220 0.595551530 0.229417000 0.313874850 0.349030150 0.308184360 0.564462050 0.350420510 0.384462610 0.939597280 0.599191040 0.308473300 0.693567020 0.599807120 0.386500360 0.812471790 0.351724130 0.536830040 0.952769950 0.599807460 0.540715260 0.821176190 0.350733120 0.465176290 0.560900890 0.345787040 0.229034830 0.942731350 0.600568440 0.464771780 0.691405940 0.595598220 0.229759950 0.814671420 0.590648680 0.661617890 0.747268460 0.360651490 0.594949870 0.517488620 0.112387330 0.589434510 0.209063920 0.334644600 0.178189030 0.540583430 0.084303520 0.177310220 0.215949280 0.364118890 0.588988270 0.046823750 0.119844350 0.603729170 0.778787580 0.334501070 0.177528900 0.041073570 0.084638210 0.179558970 0.714027550 0.868877630 0.591691810 0.535919700 0.615556430 0.591046450 0.211371940 0.834381260 0.178387860 0.540922900 0.584694710 0.177773670 0.215866920 0.861186220 0.589757020 0.044344310 0.597041990 0.596251180 0.745555490 0.834572970 0.177525980 0.040908140 0.584516490 0.178926350 0.714439940 0.012079140 0.593904630 0.149526640 0.933546760 0.175155440 0.601170110 0.183293530 0.173759640 0.155800420 0.263558890 0.594060470 0.106279790 0.091494030 0.624497810 0.704728980 0.933554790 0.173908330 0.101053860 0.184178170 0.175778030 0.654244450 0.946095160 0.622386080 0.525449620 0.514211020 0.594975330 0.152380170 0.433733440 0.174704190 0.600777290 0.683675720 0.174179710 0.155723280 0.762094670 0.594540180 0.105246550 0.433508740 0.174026440 0.101228950 0.683841700 0.175414640 0.654388350 0.436629090 0.751825310 0.657336630 0.438669290 0.688419940 0.652533850 0.786237010 0.679537770 0.718536590 0.275142320 0.680615590 0.383617330 0.550843580 0.678966570 0.886089600 0.141162250 0.664013520 0.576096580 0.436065230 0.791425200 0.658851690 0.557198460 0.675595430 0.467220330 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 76 76 77 77 78 78 79 79 80 80 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 2 1 2 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.065247746 0.000000000 0.000000000 0.500000000 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 0.065247746 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 0.500000 0.000000 0.000000 1.000000 0.000000 0.000000 0.500000 1.000000 0.500000 0.000000 0.500000 1.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.065248 0.000000 0.000000 1.000000 0.000000 0.000000 0.046137 1.000000 0.065248 0.000000 0.046137 1.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 204 number of dos NEDOS = 301 number of ions NIONS = 80 non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8 total plane-waves NPLWV = 272160 max r-space proj IRMAX = 2477 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 = 42 16 15 1 6 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 = 1 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 12.50 41.30 17.67*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 627.1 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = T real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = -0.00050 -0.00050 -0.00050 -0.00050 ROPT = -0.00050 Ionic relaxation EDIFFG = -.2E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 2 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.5000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.134E-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 1.00 14.00 19.00 Ionic Valenz ZVAL = 4.00 6.00 1.00 5.00 7.00 Atomic Wigner-Seitz radii RWIGS = 1.11 0.73 0.32 0.75 0.72 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 1.00 NELECT = 326.0000 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 = 0.12E-07 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 26.29 177.42 Fermi-wavevector in a.u.,A,eV,Ry = 0.879392 1.661811 10.521806 0.773331 Thomas-Fermi vector in A = 1.999610 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = F correct potential (dipole corrections) IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = -- GGA type LEXCH = 8 internal setting for exchange type VOSKOWN= 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid LINTERFAST= F fast interpolation KINTER = 0 interpolate to denser k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run non-spin polarized calculation Variant of blocked Davidson Davidson routine will perform the subspace rotation perform sub-space diagonalisation after iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 41 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 0.250 0.06524775 0.00000000 0.00000000 0.250 0.00000000 0.00000000 0.04613712 0.250 0.06524775 0.00000000 0.04613712 0.250 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.250 0.50000000 0.00000000 0.00000000 0.250 0.00000000 0.00000000 0.50000000 0.250 0.50000000 0.00000000 0.50000000 0.250 position of ions in fractional coordinates (direct lattice) 0.84935433 0.30768474 0.06278265 0.84994958 0.38517492 0.44443780 0.09928372 0.30745784 0.19270686 0.09945633 0.38345830 0.31783686 0.85871422 0.54204425 0.43846221 0.10501174 0.53820980 0.30670672 0.84954772 0.45869644 0.06613800 0.84558998 0.22976977 0.44219378 0.10014043 0.45879155 0.19358044 0.09540111 0.22902885 0.31374256 0.35036198 0.66195252 0.51700144 0.84973946 0.30801694 0.56498189 0.84974224 0.38427179 0.93888816 0.09963756 0.30919956 0.69428675 0.10037397 0.38775484 0.81274109 0.85118081 0.53728379 0.95084291 0.10187093 0.54276650 0.82247703 0.85089874 0.46412474 0.56117263 0.84560470 0.22904126 0.94260823 0.10055079 0.46658166 0.69147310 0.09577276 0.23015956 0.81492913 0.34923387 0.30772852 0.06279939 0.34949403 0.38582502 0.44432145 0.59927684 0.30784209 0.19262414 0.60000708 0.38377551 0.31837640 0.35603554 0.54201536 0.43405667 0.60805637 0.53996677 0.30923432 0.35234849 0.45860085 0.06805249 0.34539470 0.22965050 0.44200879 0.60241506 0.45987691 0.19648222 0.59555153 0.22941700 0.31387485 0.34903015 0.30818436 0.56446205 0.35042051 0.38446261 0.93959728 0.59919104 0.30847330 0.69356702 0.59980712 0.38650036 0.81247179 0.35172413 0.53683004 0.95276995 0.59980746 0.54071526 0.82117619 0.35073312 0.46517629 0.56090089 0.34578704 0.22903483 0.94273135 0.60056844 0.46477178 0.69140594 0.59559822 0.22975995 0.81467142 0.59064868 0.66161789 0.74726846 0.36065149 0.59494987 0.51748862 0.11238733 0.58943451 0.20906392 0.33464460 0.17818903 0.54058343 0.08430352 0.17731022 0.21594928 0.36411889 0.58898827 0.04682375 0.11984435 0.60372917 0.77878758 0.33450107 0.17752890 0.04107357 0.08463821 0.17955897 0.71402755 0.86887763 0.59169181 0.53591970 0.61555643 0.59104645 0.21137194 0.83438126 0.17838786 0.54092290 0.58469471 0.17777367 0.21586692 0.86118622 0.58975702 0.04434431 0.59704199 0.59625118 0.74555549 0.83457297 0.17752598 0.04090814 0.58451649 0.17892635 0.71443994 0.01207914 0.59390463 0.14952664 0.93354676 0.17515544 0.60117011 0.18329353 0.17375964 0.15580042 0.26355889 0.59406047 0.10627979 0.09149403 0.62449781 0.70472898 0.93355479 0.17390833 0.10105386 0.18417817 0.17577803 0.65424445 0.94609516 0.62238608 0.52544962 0.51421102 0.59497533 0.15238017 0.43373344 0.17470419 0.60077729 0.68367572 0.17417971 0.15572328 0.76209467 0.59454018 0.10524655 0.43350874 0.17402644 0.10122895 0.68384170 0.17541464 0.65438835 0.43662909 0.75182531 0.65733663 0.43866929 0.68841994 0.65253385 0.78623701 0.67953777 0.71853659 0.27514232 0.68061559 0.38361733 0.55084358 0.67896657 0.88608960 0.14116225 0.66401352 0.57609658 0.43606523 0.79142520 0.65885169 0.55719846 0.67559543 0.46722033 position of ions in cartesian coordinates (Angst): 6.50868717 7.79248526 0.68039190 6.51324863 9.75501706 4.81648799 0.76082107 7.78673875 2.08841435 0.76214380 9.71154160 3.44448069 6.58041294 13.72792108 4.75172897 0.80471546 13.63080904 3.32386047 6.51016913 11.61703778 0.71675470 6.47984058 5.81919515 4.79216896 0.76738613 11.61944655 2.09788156 0.73106825 5.80043046 3.40010970 2.68485889 16.76474191 5.60287903 6.51163846 7.80089863 6.12285564 6.51165976 9.73214421 10.17497510 0.76353259 7.83084990 7.52416602 0.76917577 9.82035663 8.80788651 6.52268367 13.60735672 10.30453183 0.78064712 13.74621293 8.91339742 6.52052213 11.75451599 6.08157370 6.47995338 5.80074476 10.21529047 0.77053076 11.81674044 7.49367377 0.73391624 5.82906705 8.83159886 2.67621407 7.79359404 0.68057332 2.67820770 9.77148162 4.81522708 4.59231835 7.79647034 2.08751789 4.59791425 9.71957532 3.45032782 2.72833595 13.72718941 4.70398499 4.65959677 13.67530641 3.35125273 2.70008171 11.61461685 0.73750253 2.64679413 5.81617449 4.79016418 4.61636685 11.64693460 2.12932890 4.56377093 5.81026083 3.40154336 2.67465294 7.80513874 6.11722200 2.68530741 9.73697695 10.18266002 4.59166086 7.81245649 7.51636612 4.59638194 9.78858542 8.80496803 2.69529718 13.59586496 10.32541567 4.59638455 13.69426282 8.89929988 2.68770297 11.78114776 6.07862878 2.64980067 5.80058191 10.21662475 4.60221601 11.77090305 7.49294594 4.56412872 5.81894645 8.82880599 4.52619990 16.75626701 8.09834259 2.76370843 15.06781940 5.60815872 0.86123535 14.92813629 2.26568006 2.56441503 4.51285101 5.85844318 0.64602630 4.49059409 2.34029849 2.79027947 14.91683472 0.50744115 0.91837924 15.29016571 8.43992349 2.56331515 4.49613243 0.44512496 0.64859107 4.54754639 7.73810221 6.65829617 14.98530512 5.80790113 4.71707048 14.96896060 2.29069267 6.39394703 4.51788662 5.86212211 4.48057403 4.50233152 2.33940594 6.59935612 14.93630424 0.48057082 4.57519247 15.10077663 8.07977869 6.39541613 4.49605847 0.44333215 4.47920831 4.53152453 7.74257138 0.09256366 15.04134744 1.62045907 7.15386218 4.43602170 6.51503679 1.40459665 4.40067139 1.68844966 2.01967813 15.04529428 1.15178172 0.70112790 15.81615644 7.63733119 7.15392371 4.40443715 1.09514695 1.41137573 4.45178954 7.09021721 7.25002182 15.76267434 5.69443415 3.94045047 15.06846420 1.65138352 3.32374272 4.42459326 6.51077969 5.23907541 4.41131017 1.68761367 5.84000767 15.05744351 1.14058423 3.32202083 4.40742842 1.09704445 5.24034733 4.44258626 7.09177669 3.34593238 19.04087817 7.12372797 3.36156664 17.43506108 7.07167899 6.02501283 17.21010947 7.78696785 2.10844311 17.23740656 4.15736075 4.22116944 17.19564315 9.60278338 1.08174044 16.81693921 6.24330842 3.34161146 20.04379290 7.14014707 4.26986752 17.11026498 5.06338819 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 38281 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 38132 k-point 3 : 0.0000 0.0000 0.5000 plane waves: 38176 k-point 4 : 0.5000 0.0000 0.5000 plane waves: 38184 maximum and minimum number of plane-waves per node : 38281 38132 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 810205. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9190. kBytes fftplans : 75476. kBytes grid : 187729. kBytes one-center: 245. kBytes wavefun : 507565. 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 326.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2348 Maximum index for augmentation-charges 4210 (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 : 1696 total energy-change (2. order) : 0.2102479E+04 (-0.1160326E+05) number of electron 326.0000000 magnetization augmentation part 326.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23811.62458001 -Hartree energ DENC = -37987.15927057 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.13089242 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00588584 eigenvalues EBANDS = -532.21038121 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2102.47905937 eV energy without entropy = 2102.47317353 energy(sigma->0) = 2102.47709742 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.2244528E+04 (-0.2154192E+04) number of electron 326.0000000 magnetization augmentation part 326.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23811.62458001 -Hartree energ DENC = -37987.15927057 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.13089242 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.01735501 eigenvalues EBANDS = -2776.75002181 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -142.04911206 eV energy without entropy = -142.06646707 energy(sigma->0) = -142.05489706 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) :-0.3240902E+03 (-0.3208010E+03) number of electron 326.0000000 magnetization augmentation part 326.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23811.62458001 -Hartree energ DENC = -37987.15927057 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.13089242 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02138449 eigenvalues EBANDS = -3100.80151995 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -466.13934970 eV energy without entropy = -466.11796521 energy(sigma->0) = -466.13222154 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 2000 total energy-change (2. order) :-0.1279211E+02 (-0.1274186E+02) number of electron 326.0000000 magnetization augmentation part 326.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23811.62458001 -Hartree energ DENC = -37987.15927057 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.13089242 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02413113 eigenvalues EBANDS = -3113.59088354 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -478.93145993 eV energy without entropy = -478.90732880 energy(sigma->0) = -478.92341622 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2088 total energy-change (2. order) :-0.4518584E+00 (-0.4516389E+00) number of electron 325.9999861 magnetization augmentation part 12.2163087 magnetization Broyden mixing: rms(total) = 0.42742E+01 rms(broyden)= 0.42709E+01 rms(prec ) = 0.44610E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23811.62458001 -Hartree energ DENC = -37987.15927057 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.13089242 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02421614 eigenvalues EBANDS = -3114.04265691 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -479.38331831 eV energy without entropy = -479.35910217 energy(sigma->0) = -479.37524626 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2000 total energy-change (2. order) : 0.3176058E+02 (-0.1440551E+02) number of electron 325.9999878 magnetization augmentation part 9.4303073 magnetization Broyden mixing: rms(total) = 0.27056E+01 rms(broyden)= 0.27037E+01 rms(prec ) = 0.27645E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9077 0.9077 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23811.62458001 -Hartree energ DENC = -38392.96204736 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.45279598 PAW double counting = 19900.29932143 -19231.35236350 entropy T*S EENTRO = 0.01071794 eigenvalues EBANDS = -2696.57761268 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -447.62273398 eV energy without entropy = -447.63345191 energy(sigma->0) = -447.62630662 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1840 total energy-change (2. order) :-0.6782137E+00 (-0.5690150E+01) number of electron 325.9999869 magnetization augmentation part 9.1201548 magnetization Broyden mixing: rms(total) = 0.13628E+01 rms(broyden)= 0.13609E+01 rms(prec ) = 0.14319E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9975 1.2005 0.7945 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23811.62458001 -Hartree energ DENC = -38444.30607109 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.43386792 PAW double counting = 26854.81327693 -26185.87128549 entropy T*S EENTRO = -0.01380788 eigenvalues EBANDS = -2649.86338232 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -448.30094771 eV energy without entropy = -448.28713984 energy(sigma->0) = -448.29634509 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 2448 total energy-change (2. order) : 0.1409325E+01 (-0.8242070E+00) number of electron 325.9999879 magnetization augmentation part 9.0122457 magnetization Broyden mixing: rms(total) = 0.99338E+00 rms(broyden)= 0.99078E+00 rms(prec ) = 0.10713E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0215 1.2832 1.2832 0.4981 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23811.62458001 -Hartree energ DENC = -38451.61978494 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.04658351 PAW double counting = 30824.06914493 -30154.76425820 entropy T*S EENTRO = 0.00419653 eigenvalues EBANDS = -2644.13395833 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.89162228 eV energy without entropy = -446.89581881 energy(sigma->0) = -446.89302112 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 2008 total energy-change (2. order) : 0.5040176E+00 (-0.1291808E+01) number of electron 325.9999870 magnetization augmentation part 9.4226717 magnetization Broyden mixing: rms(total) = 0.55720E+00 rms(broyden)= 0.55276E+00 rms(prec ) = 0.64463E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1395 2.2172 0.9628 0.9628 0.4155 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23811.62458001 -Hartree energ DENC = -38467.02194910 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.33153324 PAW double counting = 32880.04360261 -32210.54047285 entropy T*S EENTRO = -0.01379285 eigenvalues EBANDS = -2629.69297991 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.38760466 eV energy without entropy = -446.37381180 energy(sigma->0) = -446.38300704 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 2216 total energy-change (2. order) : 0.3011919E+00 (-0.8890499E-01) number of electron 325.9999883 magnetization augmentation part 9.0906926 magnetization Broyden mixing: rms(total) = 0.60473E+00 rms(broyden)= 0.60049E+00 rms(prec ) = 0.68261E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0804 2.2729 1.0469 1.0469 0.6888 0.3464 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23811.62458001 -Hartree energ DENC = -38497.13547159 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.38136005 PAW double counting = 34966.60347692 -34297.33783362 entropy T*S EENTRO = 0.00291346 eigenvalues EBANDS = -2602.10731216 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.08641272 eV energy without entropy = -446.08932618 energy(sigma->0) = -446.08738387 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) : 0.3189798E+00 (-0.3502196E+00) number of electron 325.9999872 magnetization augmentation part 9.2927920 magnetization Broyden mixing: rms(total) = 0.29304E+00 rms(broyden)= 0.28783E+00 rms(prec ) = 0.33640E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0659 2.3092 1.3219 0.9483 0.9483 0.5480 0.3199 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23811.62458001 -Hartree energ DENC = -38502.26683988 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.66612594 PAW double counting = 34997.18045837 -34327.82008732 entropy T*S EENTRO = -0.05872194 eigenvalues EBANDS = -2596.97482234 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.76743296 eV energy without entropy = -445.70871101 energy(sigma->0) = -445.74785898 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 1944 total energy-change (2. order) : 0.4391380E-02 (-0.9552127E-01) number of electron 325.9999878 magnetization augmentation part 9.1546281 magnetization Broyden mixing: rms(total) = 0.21933E+00 rms(broyden)= 0.21729E+00 rms(prec ) = 0.24535E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0586 2.2122 1.6793 0.8571 0.8571 0.9478 0.5463 0.3106 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23811.62458001 -Hartree energ DENC = -38500.84254092 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.84001310 PAW double counting = 34973.88334573 -34304.49136503 entropy T*S EENTRO = -0.04987683 eigenvalues EBANDS = -2598.60907185 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.76304158 eV energy without entropy = -445.71316475 energy(sigma->0) = -445.74641597 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 1992 total energy-change (2. order) :-0.1181171E-01 (-0.6938724E-01) number of electron 325.9999873 magnetization augmentation part 9.2887116 magnetization Broyden mixing: rms(total) = 0.24852E+00 rms(broyden)= 0.24667E+00 rms(prec ) = 0.28616E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1090 2.2913 2.2913 0.8699 0.8699 0.8899 0.8899 0.4700 0.2999 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23811.62458001 -Hartree energ DENC = -38500.62964313 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.77164552 PAW double counting = 34813.94603156 -34144.47141794 entropy T*S EENTRO = -0.06580112 eigenvalues EBANDS = -2598.83212240 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.77485329 eV energy without entropy = -445.70905217 energy(sigma->0) = -445.75291958 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 2072 total energy-change (2. order) : 0.3170341E-01 (-0.2912005E-01) number of electron 325.9999877 magnetization augmentation part 9.2033772 magnetization Broyden mixing: rms(total) = 0.60539E-01 rms(broyden)= 0.57439E-01 rms(prec ) = 0.65246E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1661 2.7060 2.5465 0.9866 0.8413 0.8413 0.9145 0.9145 0.4466 0.2974 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23811.62458001 -Hartree energ DENC = -38500.35559095 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.87042315 PAW double counting = 34730.40519419 -34060.91741139 entropy T*S EENTRO = -0.07174668 eigenvalues EBANDS = -2599.18047241 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.74314988 eV energy without entropy = -445.67140320 energy(sigma->0) = -445.71923432 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 1912 total energy-change (2. order) :-0.6819286E-02 (-0.1639906E-02) number of electron 325.9999877 magnetization augmentation part 9.2117743 magnetization Broyden mixing: rms(total) = 0.51362E-01 rms(broyden)= 0.51247E-01 rms(prec ) = 0.58695E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1182 2.7408 2.4940 1.1577 0.8985 0.8985 0.7977 0.7977 0.6361 0.4633 0.2982 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23811.62458001 -Hartree energ DENC = -38499.89303198 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.89649342 PAW double counting = 34644.03506190 -33974.50902412 entropy T*S EENTRO = -0.07318322 eigenvalues EBANDS = -2599.71273938 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.74996916 eV energy without entropy = -445.67678594 energy(sigma->0) = -445.72557475 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1872 total energy-change (2. order) : 0.4847957E-03 (-0.4937224E-03) number of electron 325.9999876 magnetization augmentation part 9.2218426 magnetization Broyden mixing: rms(total) = 0.22811E-01 rms(broyden)= 0.22748E-01 rms(prec ) = 0.26483E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1125 2.8825 2.4232 1.3073 0.9791 0.9791 0.8548 0.7634 0.7634 0.2979 0.4495 0.5373 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23811.62458001 -Hartree energ DENC = -38500.22030707 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.92138372 PAW double counting = 34642.38815109 -33972.86340562 entropy T*S EENTRO = -0.07510073 eigenvalues EBANDS = -2599.40665998 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.74948437 eV energy without entropy = -445.67438364 energy(sigma->0) = -445.72445079 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 2024 total energy-change (2. order) :-0.1674766E-02 (-0.1812627E-03) number of electron 325.9999876 magnetization augmentation part 9.2282505 magnetization Broyden mixing: rms(total) = 0.14919E-01 rms(broyden)= 0.14627E-01 rms(prec ) = 0.18139E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1560 2.9190 2.2308 2.2308 0.9066 0.9066 0.8894 0.8894 0.7520 0.7520 0.2980 0.4534 0.6440 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23811.62458001 -Hartree energ DENC = -38500.60904133 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.95035530 PAW double counting = 34645.98359232 -33976.46456135 entropy T*S EENTRO = -0.07716475 eigenvalues EBANDS = -2599.04079353 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.75115913 eV energy without entropy = -445.67399438 energy(sigma->0) = -445.72543755 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 1896 total energy-change (2. order) :-0.2669937E-02 (-0.5441416E-04) number of electron 325.9999876 magnetization augmentation part 9.2221319 magnetization Broyden mixing: rms(total) = 0.56414E-02 rms(broyden)= 0.55605E-02 rms(prec ) = 0.76738E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2092 3.2280 2.4829 2.3407 0.9392 0.9392 1.1200 0.7679 0.7679 0.9400 0.8192 0.2979 0.4526 0.6239 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23811.62458001 -Hartree energ DENC = -38500.65440767 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.97146248 PAW double counting = 34654.64812944 -33985.13820485 entropy T*S EENTRO = -0.07632734 eigenvalues EBANDS = -2599.01093533 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.75382907 eV energy without entropy = -445.67750173 energy(sigma->0) = -445.72838662 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1848 total energy-change (2. order) :-0.2404977E-02 (-0.6471200E-04) number of electron 325.9999876 magnetization augmentation part 9.2299742 magnetization Broyden mixing: rms(total) = 0.21329E-01 rms(broyden)= 0.21244E-01 rms(prec ) = 0.24843E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1901 3.1747 2.4642 2.4642 0.9831 0.9831 1.0814 1.0814 0.7654 0.7654 0.8804 0.2979 0.4524 0.6340 0.6340 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23811.62458001 -Hartree energ DENC = -38500.27802614 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.95965572 PAW double counting = 34640.53201590 -33971.02010803 entropy T*S EENTRO = -0.07757041 eigenvalues EBANDS = -2599.37865530 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.75623405 eV energy without entropy = -445.67866364 energy(sigma->0) = -445.73037724 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1880 total energy-change (2. order) :-0.7118021E-03 (-0.3572573E-04) number of electron 325.9999876 magnetization augmentation part 9.2240518 magnetization Broyden mixing: rms(total) = 0.33997E-02 rms(broyden)= 0.30042E-02 rms(prec ) = 0.39412E-02 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2039 3.5417 2.4068 2.4068 1.2887 1.2887 0.9276 0.9276 0.9833 0.7732 0.7732 0.2979 0.7419 0.6250 0.6250 0.4518 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23811.62458001 -Hartree energ DENC = -38500.15121239 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.96152954 PAW double counting = 34644.21918798 -33974.70882551 entropy T*S EENTRO = -0.07634392 eigenvalues EBANDS = -2599.50773577 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.75694585 eV energy without entropy = -445.68060193 energy(sigma->0) = -445.73149788 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1832 total energy-change (2. order) :-0.1551518E-02 (-0.3033674E-04) number of electron 325.9999876 magnetization augmentation part 9.2223215 magnetization Broyden mixing: rms(total) = 0.99831E-02 rms(broyden)= 0.99381E-02 rms(prec ) = 0.11391E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3182 4.6018 2.8251 2.3774 1.9312 1.1559 1.1559 0.9883 0.9883 0.7688 0.7688 0.2979 0.7825 0.7825 0.4521 0.6332 0.5811 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23811.62458001 -Hartree energ DENC = -38499.86215604 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.95776195 PAW double counting = 34644.14478910 -33974.63213551 entropy T*S EENTRO = -0.07576740 eigenvalues EBANDS = -2599.79744369 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.75849737 eV energy without entropy = -445.68272997 energy(sigma->0) = -445.73324157 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.6750656E-03 (-0.1755915E-04) number of electron 325.9999876 magnetization augmentation part 9.2263663 magnetization Broyden mixing: rms(total) = 0.43005E-02 rms(broyden)= 0.41942E-02 rms(prec ) = 0.48820E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3842 5.8498 2.9722 2.4652 1.6290 1.3935 1.2896 0.9179 0.9179 0.9558 0.9558 0.7480 0.7480 0.2979 0.4522 0.6580 0.6580 0.6231 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23811.62458001 -Hartree energ DENC = -38499.77473021 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.95714721 PAW double counting = 34647.01187304 -33977.49877522 entropy T*S EENTRO = -0.07664006 eigenvalues EBANDS = -2599.88450139 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.75917243 eV energy without entropy = -445.68253237 energy(sigma->0) = -445.73362575 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1744 total energy-change (2. order) :-0.2504001E-03 (-0.6642021E-05) number of electron 325.9999876 magnetization augmentation part 9.2252418 magnetization Broyden mixing: rms(total) = 0.23627E-02 rms(broyden)= 0.23622E-02 rms(prec ) = 0.26426E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4328 6.7063 3.1506 2.3979 2.1442 1.0969 1.0969 1.2146 0.9352 0.9352 0.2979 0.7548 0.7548 0.9500 0.8307 0.8307 0.4521 0.6205 0.6205 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23811.62458001 -Hartree energ DENC = -38499.77105805 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.96050554 PAW double counting = 34649.43353061 -33979.92158219 entropy T*S EENTRO = -0.07652191 eigenvalues EBANDS = -2599.89075104 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.75942283 eV energy without entropy = -445.68290092 energy(sigma->0) = -445.73391553 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1216 total energy-change (2. order) :-0.1049817E-03 (-0.2004175E-05) number of electron 325.9999876 magnetization augmentation part 9.2249586 magnetization Broyden mixing: rms(total) = 0.12481E-02 rms(broyden)= 0.12455E-02 rms(prec ) = 0.14130E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4042 6.6709 3.0820 2.2934 2.2934 1.2473 1.1164 1.1164 1.0324 1.0324 0.8729 0.8729 0.2979 0.7493 0.7493 0.7830 0.7830 0.4521 0.6175 0.6175 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23811.62458001 -Hartree energ DENC = -38499.69883158 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.95714639 PAW double counting = 34648.53518313 -33979.02285503 entropy T*S EENTRO = -0.07647033 eigenvalues EBANDS = -2599.96015461 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.75952781 eV energy without entropy = -445.68305749 energy(sigma->0) = -445.73403770 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 968 total energy-change (2. order) :-0.4207783E-04 (-0.1154312E-05) number of electron 325.9999876 magnetization augmentation part 9.2245040 magnetization Broyden mixing: rms(total) = 0.10716E-02 rms(broyden)= 0.10555E-02 rms(prec ) = 0.12239E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4285 7.0910 3.0417 2.3626 2.3626 1.4793 0.9694 0.9694 1.1480 1.1480 0.9361 0.9361 0.2979 0.7588 0.7588 0.8620 0.8620 0.8833 0.4522 0.6253 0.6253 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23811.62458001 -Hartree energ DENC = -38499.67202204 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.95664754 PAW double counting = 34647.36088365 -33977.84848299 entropy T*S EENTRO = -0.07634631 eigenvalues EBANDS = -2599.98670396 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.75956989 eV energy without entropy = -445.68322358 energy(sigma->0) = -445.73412112 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1056 total energy-change (2. order) :-0.5589747E-04 (-0.3841775E-06) number of electron 325.9999876 magnetization augmentation part 9.2243886 magnetization Broyden mixing: rms(total) = 0.14010E-02 rms(broyden)= 0.13995E-02 rms(prec ) = 0.16113E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4707 7.3410 3.1261 2.6689 2.5963 1.6235 1.6235 1.0589 1.0589 1.0283 1.0283 0.9133 0.9133 0.2979 0.7527 0.7527 0.8633 0.7698 0.7698 0.4522 0.6229 0.6229 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23811.62458001 -Hartree energ DENC = -38499.65070223 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.95663417 PAW double counting = 34647.14476936 -33977.63208881 entropy T*S EENTRO = -0.07631597 eigenvalues EBANDS = -2600.00837652 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.75962579 eV energy without entropy = -445.68330982 energy(sigma->0) = -445.73418713 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1072 total energy-change (2. order) :-0.4142361E-04 (-0.3991378E-06) number of electron 325.9999876 magnetization augmentation part 9.2246669 magnetization Broyden mixing: rms(total) = 0.54305E-03 rms(broyden)= 0.53957E-03 rms(prec ) = 0.61842E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4781 7.4802 3.2735 2.6958 2.3930 1.6447 1.6447 1.5870 1.0614 1.0614 0.2979 0.9357 0.9357 0.9213 0.9213 0.7542 0.7542 0.8350 0.8350 0.7847 0.4522 0.6242 0.6242 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23811.62458001 -Hartree energ DENC = -38499.62905454 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.95646799 PAW double counting = 34647.35854104 -33977.84543965 entropy T*S EENTRO = -0.07636610 eigenvalues EBANDS = -2600.03027016 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.75966721 eV energy without entropy = -445.68330111 energy(sigma->0) = -445.73421185 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.1370449E-04 (-0.1481699E-06) number of electron 325.9999876 magnetization augmentation part 9.2248711 magnetization Broyden mixing: rms(total) = 0.30420E-03 rms(broyden)= 0.29458E-03 rms(prec ) = 0.33954E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4794 7.6302 3.3446 2.9338 2.3395 2.0667 1.1185 1.1185 1.3021 1.3021 1.0403 1.0403 0.2979 0.8957 0.8957 1.0814 0.7531 0.7531 0.4522 0.7976 0.7976 0.8159 0.6242 0.6242 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23811.62458001 -Hartree energ DENC = -38499.62272956 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.95651568 PAW double counting = 34647.33688044 -33977.82400025 entropy T*S EENTRO = -0.07641874 eigenvalues EBANDS = -2600.03638270 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.75968092 eV energy without entropy = -445.68326218 energy(sigma->0) = -445.73420801 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.7311468E-05 (-0.7415106E-07) number of electron 325.9999876 magnetization augmentation part 9.2248711 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23811.62458001 -Hartree energ DENC = -38499.61705186 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.95656957 PAW double counting = 34647.23819956 -33977.72548710 entropy T*S EENTRO = -0.07642983 eigenvalues EBANDS = -2600.04194278 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.75968823 eV energy without entropy = -445.68325840 energy(sigma->0) = -445.73421162 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.9892 0.7215 0.5201 0.7089 0.7167 (the norm of the test charge is 1.0000) 1 -89.9113 2 -89.9198 3 -89.9044 4 -89.8910 5 -90.0564 6 -90.0583 7 -89.7721 8 -90.2520 9 -89.7765 10 -90.2443 11 -89.9559 12 -89.8736 13 -89.9108 14 -89.8976 15 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-.923E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.50869 7.79249 0.68039 0.004453 0.001985 -0.004470 6.51325 9.75502 4.81649 -0.004274 0.003465 0.004780 0.76082 7.78674 2.08841 0.008302 -0.000326 0.009436 0.76214 9.71154 3.44448 0.012501 0.006203 0.016358 6.58041 13.72792 4.75173 0.049404 0.024834 0.055020 0.80472 13.63081 3.32386 -0.009572 -0.013542 -0.052318 6.51017 11.61704 0.71675 0.016427 0.006557 -0.008609 6.47984 5.81920 4.79217 0.000981 0.001578 0.006467 0.76739 11.61945 2.09788 0.000836 0.005665 0.019875 0.73107 5.80043 3.40011 0.003695 -0.001217 -0.001233 2.68486 16.76474 5.60288 0.216343 -0.044729 -0.041747 6.51164 7.80090 6.12286 0.002454 -0.001395 -0.003433 6.51166 9.73214 10.17498 0.013352 0.004558 -0.008689 0.76353 7.83085 7.52417 0.007019 0.011355 0.005105 0.76918 9.82036 8.80789 -0.000516 0.008481 -0.024685 6.52268 13.60736 10.30453 -0.006286 0.001955 0.023003 0.78065 13.74621 8.91340 0.019650 0.063406 -0.017874 6.52052 11.75452 6.08157 -0.000359 0.015968 -0.008956 6.47995 5.80074 10.21529 0.003136 -0.000425 0.004228 0.77053 11.81674 7.49367 0.006647 -0.002495 -0.000006 0.73392 5.82907 8.83160 0.004202 0.011528 -0.010689 2.67621 7.79359 0.68057 0.000520 -0.010249 -0.006818 2.67821 9.77148 4.81523 0.004552 -0.011640 0.012313 4.59232 7.79647 2.08752 -0.004475 0.005676 0.015282 4.59791 9.71958 3.45033 -0.007230 0.016660 0.008293 2.72834 13.72719 4.70398 -0.003102 0.020837 0.051834 4.65960 13.67531 3.35125 0.053632 -0.022515 -0.032517 2.70008 11.61462 0.73750 0.005342 -0.010370 -0.001887 2.64679 5.81617 4.79016 -0.000199 0.021432 0.008229 4.61637 11.64693 2.12933 0.028758 -0.002697 -0.016071 4.56377 5.81026 3.40154 -0.000681 -0.004330 -0.001459 2.67465 7.80514 6.11722 0.001279 0.014699 -0.015600 2.68531 9.73698 10.18266 -0.008702 -0.015210 -0.003034 4.59166 7.81246 7.51637 -0.004943 0.002765 0.002286 4.59638 9.78859 8.80497 0.001653 0.015146 -0.015001 2.69530 13.59586 10.32542 0.019551 -0.019167 0.035806 4.59638 13.69426 8.89930 -0.006202 -0.010181 0.006835 2.68770 11.78115 6.07863 -0.006452 -0.050362 0.012302 2.64980 5.80058 10.21662 0.000651 -0.000434 0.005344 4.60222 11.77090 7.49295 -0.002281 0.006006 0.010534 4.56413 5.81895 8.82881 -0.000224 0.000386 -0.007172 4.52620 16.75627 8.09834 -0.020709 0.044743 0.003135 2.76371 15.06782 5.60816 -0.084226 0.207648 0.077395 0.86124 14.92814 2.26568 -0.004896 0.021337 -0.020273 2.56442 4.51285 5.85844 0.003723 0.018689 0.004030 0.64603 4.49059 2.34030 0.004061 0.000100 -0.002770 2.79028 14.91683 0.50744 -0.011676 0.003323 0.026437 0.91838 15.29017 8.43992 0.029623 -0.101233 0.071645 2.56332 4.49613 0.44512 0.002831 -0.002456 0.003765 0.64859 4.54755 7.73810 0.003997 0.003638 -0.001799 6.65830 14.98531 5.80790 -0.000532 -0.129228 0.014909 4.71707 14.96896 2.29069 0.018398 0.006743 -0.043565 6.39395 4.51789 5.86212 0.003349 -0.002289 0.001749 4.48057 4.50233 2.33941 0.002735 -0.004206 -0.003609 6.59936 14.93630 0.48057 -0.017508 0.016163 0.025930 4.57519 15.10078 8.07978 -0.080516 0.085684 -0.015193 6.39542 4.49606 0.44333 0.002790 -0.004057 0.002970 4.47921 4.53152 7.74257 0.005304 -0.004136 -0.003186 0.09256 15.04135 1.62046 -0.005520 -0.007795 -0.000701 7.15386 4.43602 6.51504 -0.001912 -0.002995 -0.003505 1.40460 4.40067 1.68845 -0.001152 -0.001791 0.002295 2.01968 15.04529 1.15178 -0.002448 0.012049 0.003506 0.70113 15.81616 7.63733 0.115473 0.048707 -0.146107 7.15392 4.40444 1.09515 -0.001201 -0.003014 -0.003111 1.41138 4.45179 7.09022 -0.002042 0.002194 0.003152 7.25002 15.76267 5.69443 0.000628 0.113303 -0.060527 3.94045 15.06846 1.65138 0.005527 0.019637 -0.002295 3.32374 4.42459 6.51078 -0.000973 0.005676 -0.004882 5.23908 4.41131 1.68761 -0.001384 -0.003832 0.000607 5.84001 15.05744 1.14058 -0.000224 0.006674 -0.000007 3.32202 4.40743 1.09704 -0.000916 -0.002987 -0.002141 5.24035 4.44259 7.09178 0.000061 -0.003782 0.002517 3.34593 19.04088 7.12373 -0.065984 0.777575 0.042432 3.36157 17.43506 7.07168 -0.112133 0.009514 0.008414 6.02501 17.21011 7.78697 -0.068005 0.066322 -0.036671 2.10844 17.23741 4.15736 -0.133004 0.032193 0.121590 4.22117 17.19564 9.60278 -0.000125 -0.057576 0.082080 1.08174 16.81694 6.24331 -0.046585 -0.164597 0.011420 3.34161 20.04379 7.14015 0.011321 -0.702865 -0.001192 4.26987 17.11026 5.06339 0.034008 -0.352937 -0.189508 ----------------------------------------------------------------------------------- total drift: 0.044764 -0.012370 0.094508 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -445.7596882296 eV energy without entropy= -445.6832583963 energy(sigma->0) = -445.73421162 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 11.4 % volume of typ 2: 1.2 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.4 % total charge # of ion s p d tot ------------------------------------------ 1 0.724 0.925 0.057 1.706 2 0.723 0.929 0.061 1.714 3 0.724 0.926 0.057 1.707 4 0.723 0.934 0.062 1.720 5 0.705 0.918 0.168 1.792 6 0.713 0.920 0.154 1.786 7 0.727 0.940 0.059 1.726 8 0.707 0.914 0.148 1.769 9 0.727 0.938 0.059 1.724 10 0.706 0.916 0.149 1.771 11 0.592 0.886 0.459 1.937 12 0.725 0.927 0.057 1.709 13 0.723 0.932 0.062 1.717 14 0.726 0.921 0.056 1.703 15 0.724 0.917 0.059 1.700 16 0.717 0.912 0.153 1.782 17 0.707 0.910 0.180 1.798 18 0.727 0.919 0.055 1.701 19 0.706 0.917 0.149 1.772 20 0.726 0.911 0.054 1.691 21 0.706 0.914 0.149 1.769 22 0.724 0.925 0.057 1.706 23 0.723 0.924 0.061 1.708 24 0.724 0.924 0.057 1.706 25 0.723 0.933 0.062 1.719 26 0.704 0.926 0.185 1.815 27 0.714 0.915 0.153 1.782 28 0.727 0.941 0.059 1.727 29 0.706 0.914 0.148 1.768 30 0.727 0.934 0.059 1.720 31 0.706 0.916 0.149 1.771 32 0.725 0.924 0.057 1.706 33 0.723 0.931 0.062 1.716 34 0.725 0.925 0.057 1.707 35 0.723 0.924 0.060 1.707 36 0.716 0.915 0.154 1.785 37 0.706 0.910 0.175 1.792 38 0.727 0.916 0.055 1.698 39 0.706 0.917 0.149 1.772 40 0.725 0.916 0.055 1.697 41 0.706 0.915 0.149 1.770 42 0.629 0.951 0.481 2.061 43 1.239 2.959 0.005 4.204 44 1.247 2.938 0.009 4.194 45 1.247 2.932 0.009 4.188 46 1.247 2.932 0.009 4.188 47 1.247 2.937 0.009 4.194 48 1.240 2.958 0.008 4.206 49 1.247 2.932 0.009 4.188 50 1.246 2.933 0.009 4.189 51 1.244 2.945 0.010 4.198 52 1.247 2.937 0.009 4.194 53 1.247 2.932 0.009 4.188 54 1.247 2.932 0.009 4.188 55 1.247 2.936 0.009 4.193 56 1.237 2.969 0.005 4.211 57 1.247 2.932 0.009 4.188 58 1.247 2.933 0.009 4.188 59 0.137 0.006 0.000 0.143 60 0.139 0.006 0.000 0.145 61 0.139 0.006 0.000 0.145 62 0.136 0.006 0.000 0.142 63 0.140 0.006 0.000 0.146 64 0.139 0.006 0.000 0.145 65 0.139 0.006 0.000 0.145 66 0.143 0.006 0.000 0.149 67 0.136 0.006 0.000 0.142 68 0.139 0.006 0.000 0.145 69 0.139 0.006 0.000 0.145 70 0.135 0.006 0.000 0.142 71 0.139 0.006 0.000 0.145 72 0.139 0.006 0.000 0.145 73 0.126 0.006 0.000 0.133 74 1.016 2.052 0.006 3.075 75 1.474 3.749 0.006 5.229 76 1.473 3.750 0.005 5.228 77 1.474 3.749 0.006 5.229 78 1.471 3.745 0.003 5.219 79 1.472 3.732 0.006 5.210 80 1.480 3.711 0.004 5.195 -------------------------------------------------- tot 61.80 110.33 5.03 177.17 total amount of memory used by VASP MPI-rank0 810205. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9190. kBytes fftplans : 75476. kBytes grid : 187729. kBytes one-center: 245. kBytes wavefun : 507565. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 776.682 User time (sec): 774.951 System time (sec): 1.732 Elapsed time (sec): 776.763 Maximum memory used (kb): 1577628. Average memory used (kb): N/A Minor page faults: 179762 Major page faults: 0 Voluntary context switches: 8322