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 2024.09.20 00:18:10 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 0.848 0.307 0.063- 13 2.36 3 2.38 24 2.38 19 2.38 2 0.848 0.385 0.445- 4 2.36 12 2.36 25 2.36 18 2.37 3 0.098 0.307 0.193- 4 2.36 1 2.38 22 2.38 10 2.38 4 0.098 0.383 0.318- 9 2.34 2 2.36 23 2.36 3 2.36 5 0.853 0.541 0.435- 51 1.66 27 2.35 6 2.35 18 2.39 6 0.103 0.537 0.309- 44 1.69 5 2.35 26 2.36 9 2.36 7 0.850 0.458 0.065- 13 2.34 16 2.36 30 2.36 9 2.36 8 0.844 0.229 0.442- 53 1.69 10 2.36 31 2.36 12 2.39 9 0.099 0.458 0.193- 4 2.34 28 2.36 6 2.36 7 2.36 10 0.094 0.228 0.314- 46 1.69 8 2.36 29 2.36 3 2.38 11 0.344 0.657 0.521- 76 1.60 78 1.62 43 1.62 74 1.69 12 0.848 0.307 0.564- 2 2.36 34 2.37 14 2.37 8 2.39 13 0.849 0.383 0.939- 7 2.34 35 2.36 15 2.36 1 2.36 14 0.098 0.307 0.693- 15 2.36 32 2.37 12 2.37 21 2.39 15 0.099 0.385 0.812- 14 2.36 13 2.36 33 2.36 20 2.37 16 0.850 0.537 0.949- 55 1.69 17 2.35 7 2.36 37 2.36 17 0.099 0.541 0.823- 48 1.66 16 2.35 36 2.36 20 2.39 18 0.850 0.464 0.563- 2 2.37 20 2.37 40 2.38 5 2.39 19 0.844 0.228 0.943- 57 1.69 41 2.36 21 2.36 1 2.38 20 0.099 0.464 0.693- 18 2.37 15 2.37 38 2.38 17 2.39 21 0.094 0.229 0.815- 50 1.69 39 2.36 19 2.36 14 2.39 22 0.348 0.307 0.064- 33 2.36 24 2.38 3 2.38 39 2.38 23 0.348 0.385 0.444- 32 2.36 4 2.36 25 2.36 38 2.37 24 0.598 0.307 0.193- 25 2.36 22 2.38 1 2.38 31 2.38 25 0.598 0.383 0.318- 30 2.34 2 2.36 24 2.36 23 2.36 26 0.355 0.539 0.433- 43 1.66 27 2.35 6 2.36 38 2.38 27 0.605 0.537 0.307- 52 1.68 26 2.35 5 2.35 30 2.36 28 0.349 0.458 0.066- 33 2.34 36 2.35 9 2.36 30 2.36 29 0.345 0.229 0.442- 45 1.69 31 2.36 10 2.36 32 2.39 30 0.600 0.458 0.192- 25 2.34 27 2.36 7 2.36 28 2.36 31 0.595 0.228 0.314- 54 1.69 29 2.36 8 2.36 24 2.38 32 0.348 0.307 0.564- 23 2.36 14 2.37 34 2.37 29 2.39 33 0.348 0.383 0.939- 28 2.34 22 2.36 15 2.36 35 2.36 34 0.598 0.307 0.693- 35 2.36 12 2.37 32 2.37 41 2.39 35 0.599 0.385 0.813- 34 2.36 13 2.36 33 2.36 40 2.37 36 0.348 0.536 0.950- 47 1.68 37 2.35 28 2.35 17 2.36 37 0.597 0.539 0.825- 56 1.65 36 2.35 16 2.36 40 2.38 38 0.349 0.463 0.564- 23 2.37 40 2.37 20 2.38 26 2.38 39 0.344 0.228 0.943- 49 1.69 21 2.36 41 2.36 22 2.38 40 0.600 0.463 0.693- 35 2.37 38 2.37 18 2.38 37 2.38 41 0.594 0.229 0.815- 58 1.69 19 2.36 39 2.36 34 2.39 42 0.603 0.658 0.742- 77 1.60 75 1.61 56 1.62 74 1.69 43 0.362 0.593 0.518- 11 1.62 26 1.66 44 0.111 0.590 0.213- 59 1.01 6 1.69 45 0.334 0.178 0.542- 68 1.01 29 1.69 46 0.083 0.177 0.216- 61 1.00 10 1.69 47 0.361 0.589 0.046- 62 1.01 36 1.68 48 0.111 0.596 0.743- 63 0.98 17 1.66 49 0.333 0.176 0.041- 71 1.00 39 1.69 50 0.084 0.178 0.715- 65 1.01 21 1.69 51 0.843 0.596 0.518- 66 0.98 5 1.66 52 0.614 0.589 0.211- 67 1.01 27 1.68 53 0.834 0.178 0.542- 60 1.01 8 1.69 54 0.584 0.176 0.216- 69 1.00 31 1.69 55 0.862 0.589 0.044- 70 1.01 16 1.69 56 0.592 0.594 0.743- 42 1.62 37 1.65 57 0.834 0.177 0.041- 64 1.00 19 1.69 58 0.584 0.178 0.715- 72 1.01 41 1.69 59 0.011 0.593 0.153- 44 1.01 60 0.933 0.174 0.602- 53 1.01 61 0.182 0.173 0.156- 46 1.00 62 0.261 0.593 0.106- 47 1.01 63 0.014 0.621 0.741- 48 0.98 64 0.933 0.173 0.101- 57 1.00 65 0.183 0.175 0.655- 50 1.01 66 0.940 0.621 0.517- 51 0.98 67 0.512 0.593 0.152- 52 1.01 68 0.433 0.174 0.602- 45 1.01 69 0.683 0.173 0.156- 54 1.00 70 0.762 0.593 0.105- 55 1.01 71 0.432 0.173 0.101- 49 1.00 72 0.683 0.175 0.655- 58 1.01 73 0.457 0.725 0.641- 74 1.04 74 0.467 0.684 0.635- 73 1.04 11 1.69 42 1.69 75 0.806 0.672 0.721- 42 1.61 76 0.392 0.680 0.389- 11 1.60 77 0.562 0.681 0.876- 42 1.60 78 0.139 0.670 0.536- 11 1.62 79 0.426 0.794 0.664- 80 1.62 80 0.580 0.796 0.562- 79 1.62 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) 0.848004750 0.306748040 0.063445640 0.847958390 0.385085030 0.444764080 0.097779990 0.306755970 0.193310290 0.097814760 0.383000140 0.318159270 0.853432200 0.540644380 0.435043150 0.102970900 0.537068760 0.308700860 0.849957260 0.458140770 0.064770570 0.844444870 0.228893490 0.441999640 0.099098670 0.458158260 0.193092240 0.094458120 0.228237670 0.314251270 0.344459780 0.656972300 0.521140280 0.847996940 0.307370380 0.564281850 0.849232650 0.383145940 0.939006650 0.098111390 0.307491340 0.693130980 0.098995540 0.385355460 0.812161460 0.850206560 0.536913650 0.948986570 0.098901350 0.540652190 0.822812020 0.849651970 0.463860870 0.563204640 0.844412530 0.228165290 0.942668640 0.098649920 0.464098070 0.693331890 0.094427320 0.228918350 0.814928400 0.347759800 0.306642340 0.063553770 0.348333730 0.384880460 0.444279270 0.597899160 0.306675820 0.193125870 0.598497760 0.382967430 0.317689360 0.355224300 0.538805630 0.432850090 0.605402820 0.536895990 0.307289980 0.348776780 0.457826960 0.065825060 0.344572340 0.228834710 0.441935140 0.600198400 0.458011130 0.192043310 0.594514750 0.228169450 0.314094150 0.348079880 0.307276030 0.564193820 0.348474420 0.383039870 0.939305500 0.598005410 0.307395070 0.693223960 0.598818930 0.385120670 0.812792820 0.347832210 0.536492890 0.950339280 0.597357560 0.538626110 0.824991120 0.349023330 0.463287440 0.563890580 0.344258940 0.228092680 0.942784670 0.599540910 0.463441940 0.692789890 0.594308480 0.228873150 0.815053980 0.603175040 0.657683920 0.741536730 0.362085880 0.593072370 0.517916780 0.111150510 0.589551850 0.213111500 0.333698690 0.177695470 0.541566840 0.083476320 0.176590630 0.216005160 0.361046720 0.588618250 0.046317850 0.110860170 0.596437220 0.742790140 0.333443760 0.176453850 0.041037670 0.083670790 0.177892430 0.714937970 0.842929310 0.595641630 0.517661190 0.613688130 0.588954640 0.210901900 0.833593280 0.177780170 0.541714230 0.583589750 0.176480620 0.215966260 0.861826210 0.589411470 0.044279890 0.591678690 0.593678800 0.743128120 0.833633270 0.176547240 0.040996100 0.583615510 0.177870540 0.715020370 0.011488610 0.593165060 0.152766700 0.932903620 0.174499060 0.601857550 0.182458160 0.173117960 0.155816430 0.261362240 0.593236790 0.106200610 0.013874170 0.621356520 0.740999110 0.932549360 0.173171530 0.101285420 0.183017490 0.174541330 0.654856860 0.939574860 0.621046960 0.517464030 0.512460160 0.592980350 0.151909390 0.432951180 0.174403980 0.601740140 0.682521630 0.173055280 0.155727230 0.761787460 0.593362520 0.104542400 0.432427550 0.173048450 0.101249790 0.682973750 0.174585700 0.654914920 0.456797610 0.724578700 0.640665300 0.467174890 0.683731050 0.634671930 0.806282400 0.672036140 0.720818960 0.391783740 0.680252440 0.388518950 0.562056690 0.680754090 0.875527880 0.138909690 0.670163730 0.535788300 0.425761020 0.793573730 0.664467820 0.579918620 0.796379740 0.562330870 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) 0.84800475 0.30674804 0.06344564 0.84795839 0.38508503 0.44476408 0.09777999 0.30675597 0.19331029 0.09781476 0.38300014 0.31815927 0.85343220 0.54064438 0.43504315 0.10297090 0.53706876 0.30870086 0.84995726 0.45814077 0.06477057 0.84444487 0.22889349 0.44199964 0.09909867 0.45815826 0.19309224 0.09445812 0.22823767 0.31425127 0.34445978 0.65697230 0.52114028 0.84799694 0.30737038 0.56428185 0.84923265 0.38314594 0.93900665 0.09811139 0.30749134 0.69313098 0.09899554 0.38535546 0.81216146 0.85020656 0.53691365 0.94898657 0.09890135 0.54065219 0.82281202 0.84965197 0.46386087 0.56320464 0.84441253 0.22816529 0.94266864 0.09864992 0.46409807 0.69333189 0.09442732 0.22891835 0.81492840 0.34775980 0.30664234 0.06355377 0.34833373 0.38488046 0.44427927 0.59789916 0.30667582 0.19312587 0.59849776 0.38296743 0.31768936 0.35522430 0.53880563 0.43285009 0.60540282 0.53689599 0.30728998 0.34877678 0.45782696 0.06582506 0.34457234 0.22883471 0.44193514 0.60019840 0.45801113 0.19204331 0.59451475 0.22816945 0.31409415 0.34807988 0.30727603 0.56419382 0.34847442 0.38303987 0.93930550 0.59800541 0.30739507 0.69322396 0.59881893 0.38512067 0.81279282 0.34783221 0.53649289 0.95033928 0.59735756 0.53862611 0.82499112 0.34902333 0.46328744 0.56389058 0.34425894 0.22809268 0.94278467 0.59954091 0.46344194 0.69278989 0.59430848 0.22887315 0.81505398 0.60317504 0.65768392 0.74153673 0.36208588 0.59307237 0.51791678 0.11115051 0.58955185 0.21311150 0.33369869 0.17769547 0.54156684 0.08347632 0.17659063 0.21600516 0.36104672 0.58861825 0.04631785 0.11086017 0.59643722 0.74279014 0.33344376 0.17645385 0.04103767 0.08367079 0.17789243 0.71493797 0.84292931 0.59564163 0.51766119 0.61368813 0.58895464 0.21090190 0.83359328 0.17778017 0.54171423 0.58358975 0.17648062 0.21596626 0.86182621 0.58941147 0.04427989 0.59167869 0.59367880 0.74312812 0.83363327 0.17654724 0.04099610 0.58361551 0.17787054 0.71502037 0.01148861 0.59316506 0.15276670 0.93290362 0.17449906 0.60185755 0.18245816 0.17311796 0.15581643 0.26136224 0.59323679 0.10620061 0.01387417 0.62135652 0.74099911 0.93254936 0.17317153 0.10128542 0.18301749 0.17454133 0.65485686 0.93957486 0.62104696 0.51746403 0.51246016 0.59298035 0.15190939 0.43295118 0.17440398 0.60174014 0.68252163 0.17305528 0.15572723 0.76178746 0.59336252 0.10454240 0.43242755 0.17304845 0.10124979 0.68297375 0.17458570 0.65491492 0.45679761 0.72457870 0.64066530 0.46717489 0.68373105 0.63467193 0.80628240 0.67203614 0.72081896 0.39178374 0.68025244 0.38851895 0.56205669 0.68075409 0.87552788 0.13890969 0.67016373 0.53578830 0.42576102 0.79357373 0.66446782 0.57991862 0.79637974 0.56233087 position of ions in cartesian coordinates (Angst): 6.49834520 7.76876221 0.68757690 6.49798994 9.75274049 4.82002397 0.74929784 7.76896305 2.09495387 0.74956429 9.69993815 3.44797473 6.53993629 13.69246770 4.71467573 0.78907630 13.60191083 3.34547148 6.51330748 11.60296477 0.70193551 6.47106548 5.79700231 4.79006502 0.75940302 11.60340772 2.09259081 0.72384202 5.78039288 3.40562272 2.63962974 16.63861186 5.64773271 6.49828535 7.78452372 6.11526912 6.50775472 9.70363071 10.17625921 0.75183739 7.78758718 7.51164064 0.75861272 9.75958945 8.80160490 6.51521789 13.59798248 10.28441420 0.75789094 13.69266549 8.91702779 6.51096801 11.74783317 6.10359512 6.47081766 5.77855977 10.21594515 0.75596420 11.75384054 7.51381796 0.72360600 5.79763192 8.83159095 2.66491812 7.76608523 0.68874873 2.66931621 9.74755951 4.81476996 4.58176105 7.76693315 2.09295527 4.58634818 9.69910973 3.44288219 2.72211933 13.64589915 4.69090897 4.63926235 13.59753522 3.33018141 2.67271134 11.59501715 0.71336329 2.64049230 5.79551363 4.78936602 4.59938036 11.59968148 2.08122328 4.55582598 5.77866512 3.40391997 2.66737093 7.78213419 6.11431512 2.67039433 9.70094436 10.17949792 4.58257526 7.78514902 7.51264829 4.58880934 9.75364311 8.80844712 2.66547301 13.58732623 10.29907387 4.57761072 13.64135259 8.94064327 2.67460068 11.73331036 6.11102883 2.63809068 5.77672083 10.21720259 4.59434195 11.73722326 7.50794416 4.55424531 5.79648717 8.83295190 4.62219065 16.65663449 8.03622634 2.77470031 15.02026946 5.61279880 0.85175747 14.93110806 2.30954473 2.55716643 4.50035101 5.86910065 0.63968739 4.47236961 2.34090408 2.76673712 14.90746352 0.50195858 0.84953257 15.10548832 8.04980987 2.55521288 4.46890550 0.44473590 0.64117763 4.50533926 7.74796866 6.45945160 15.08533905 5.61002891 4.70275351 14.91598300 2.28559872 6.38790866 4.50249614 5.87069796 4.47210661 4.46958348 2.34048251 6.60426043 14.92755277 0.47987268 4.53409297 15.03562802 8.05347265 6.38821511 4.47127071 0.44428539 4.47230401 4.50478487 7.74886165 0.08803837 15.02261694 1.65557245 7.14893373 4.41939809 6.52248675 1.39819513 4.38442008 1.68862316 2.00284498 15.02443359 1.15092362 0.10631915 15.73659950 8.03040001 7.14621900 4.38577680 1.09765643 1.40248133 4.42046863 7.09685405 7.20005611 15.72875952 5.60789223 3.92703345 15.01793894 1.64628156 3.31774819 4.41699008 6.52121435 5.23023150 4.38283263 1.68765648 5.83765348 15.02761785 1.13295317 3.31373556 4.38265965 1.09727030 5.23369614 4.42159236 7.09748327 3.50048577 18.35082507 6.94305643 3.58000790 17.31630932 6.87810472 6.17862266 17.02012169 7.81170248 3.00227798 17.22820935 4.21048088 4.30709662 17.24091423 9.48832327 1.06447885 16.97270066 5.80647711 3.26264927 20.09820700 7.20101053 4.44397438 20.16927257 6.09412584 -------------------------------------------------------------------------------------------------------- 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 810226. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9211. 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 2355 Maximum index for augmentation-charges 4217 (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 : 1704 total energy-change (2. order) : 0.2088413E+04 (-0.1160644E+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 = 21735.29852153 -Hartree energ DENC = -35918.87936881 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.70418244 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00341634 eigenvalues EBANDS = -537.80084404 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2088.41326034 eV energy without entropy = 2088.40984400 energy(sigma->0) = 2088.41212156 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.2229668E+04 (-0.2142217E+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 = 21735.29852153 -Hartree energ DENC = -35918.87936881 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.70418244 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00662218 eigenvalues EBANDS = -2767.47171362 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -141.25440340 eV energy without entropy = -141.26102558 energy(sigma->0) = -141.25661079 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) :-0.3204608E+03 (-0.3168911E+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 = 21735.29852153 -Hartree energ DENC = -35918.87936881 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.70418244 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.00111457 eigenvalues EBANDS = -3087.92478055 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -461.71520708 eV energy without entropy = -461.71409250 energy(sigma->0) = -461.71483555 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) :-0.1354417E+02 (-0.1332747E+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 = 21735.29852153 -Hartree energ DENC = -35918.87936881 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.70418244 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.00404526 eigenvalues EBANDS = -3101.46601732 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -475.25937454 eV energy without entropy = -475.25532927 energy(sigma->0) = -475.25802611 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2104 total energy-change (2. order) :-0.5372203E+00 (-0.5366692E+00) number of electron 325.9999809 magnetization augmentation part 12.3803302 magnetization Broyden mixing: rms(total) = 0.43533E+01 rms(broyden)= 0.43502E+01 rms(prec ) = 0.45632E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21735.29852153 -Hartree energ DENC = -35918.87936881 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.70418244 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.00337280 eigenvalues EBANDS = -3102.00391003 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -475.79659479 eV energy without entropy = -475.79322199 energy(sigma->0) = -475.79547052 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2056 total energy-change (2. order) : 0.1672756E+02 (-0.2428260E+02) number of electron 325.9999823 magnetization augmentation part 7.8954231 magnetization Broyden mixing: rms(total) = 0.41116E+01 rms(broyden)= 0.41096E+01 rms(prec ) = 0.45053E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5404 0.5404 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21735.29852153 -Hartree energ DENC = -36302.54105657 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.20163460 PAW double counting = 19960.11330616 -19291.81821089 entropy T*S EENTRO = 0.05143186 eigenvalues EBANDS = -2722.25653076 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -459.06902987 eV energy without entropy = -459.12046173 energy(sigma->0) = -459.08617382 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1764 total energy-change (2. order) : 0.9293529E+01 (-0.4208656E+01) number of electron 325.9999850 magnetization augmentation part 9.3968631 magnetization Broyden mixing: rms(total) = 0.19730E+01 rms(broyden)= 0.19706E+01 rms(prec ) = 0.20697E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7739 1.1541 0.3936 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21735.29852153 -Hartree energ DENC = -36344.41219692 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.57254298 PAW double counting = 23617.44441410 -22947.08373262 entropy T*S EENTRO = -0.02934854 eigenvalues EBANDS = -2671.44757510 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -449.77550038 eV energy without entropy = -449.74615184 energy(sigma->0) = -449.76571753 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.4398202E+01 (-0.8672692E+00) number of electron 325.9999849 magnetization augmentation part 9.4873572 magnetization Broyden mixing: rms(total) = 0.11032E+01 rms(broyden)= 0.11029E+01 rms(prec ) = 0.11948E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1182 0.4282 0.9386 1.9876 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21735.29852153 -Hartree energ DENC = -36386.93803079 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.10172763 PAW double counting = 29062.24807622 -28392.60852197 entropy T*S EENTRO = -0.02414799 eigenvalues EBANDS = -2628.33679678 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.37729794 eV energy without entropy = -445.35314996 energy(sigma->0) = -445.36924862 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.9857325E+00 (-0.2109441E+01) number of electron 325.9999849 magnetization augmentation part 8.9001697 magnetization Broyden mixing: rms(total) = 0.96807E+00 rms(broyden)= 0.96054E+00 rms(prec ) = 0.10072E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9136 1.9857 0.9655 0.4008 0.3022 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21735.29852153 -Hartree energ DENC = -36423.41766357 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.42551862 PAW double counting = 34683.05440892 -34014.46106744 entropy T*S EENTRO = 0.02947601 eigenvalues EBANDS = -2598.17409873 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.36303045 eV energy without entropy = -446.39250647 energy(sigma->0) = -446.37285579 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 1840 total energy-change (2. order) : 0.5128342E+00 (-0.1390781E+00) number of electron 325.9999850 magnetization augmentation part 8.9078580 magnetization Broyden mixing: rms(total) = 0.82975E+00 rms(broyden)= 0.82942E+00 rms(prec ) = 0.86709E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9649 1.8195 0.9590 0.4391 0.8034 0.8034 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21735.29852153 -Hartree energ DENC = -36423.94745246 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.54690808 PAW double counting = 34798.24711109 -34129.46121385 entropy T*S EENTRO = 0.03510704 eigenvalues EBANDS = -2597.45105187 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.85019625 eV energy without entropy = -445.88530328 energy(sigma->0) = -445.86189859 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) : 0.7601342E+00 (-0.6254887E-01) number of electron 325.9999850 magnetization augmentation part 8.9473352 magnetization Broyden mixing: rms(total) = 0.59750E+00 rms(broyden)= 0.59744E+00 rms(prec ) = 0.63847E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2094 2.1085 2.1085 0.4489 1.0368 0.8737 0.6798 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21735.29852153 -Hartree energ DENC = -36418.06665377 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.07304003 PAW double counting = 34166.77187373 -33497.42489652 entropy T*S EENTRO = 0.00337091 eigenvalues EBANDS = -2602.62719214 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.09006202 eV energy without entropy = -445.09343293 energy(sigma->0) = -445.09118566 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 2088 total energy-change (2. order) : 0.5339263E-01 (-0.4154397E+00) number of electron 325.9999847 magnetization augmentation part 9.7483767 magnetization Broyden mixing: rms(total) = 0.14594E+01 rms(broyden)= 0.14491E+01 rms(prec ) = 0.15858E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0040 2.2921 1.1605 1.1605 0.8203 0.8203 0.4306 0.3437 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21735.29852153 -Hartree energ DENC = -36427.55913194 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.16256046 PAW double counting = 34003.34494166 -33333.40175663 entropy T*S EENTRO = 0.02038095 eigenvalues EBANDS = -2593.78405962 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.03666939 eV energy without entropy = -445.05705034 energy(sigma->0) = -445.04346304 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 1944 total energy-change (2. order) : 0.6036367E+00 (-0.5943552E+00) number of electron 325.9999851 magnetization augmentation part 9.0118794 magnetization Broyden mixing: rms(total) = 0.33831E+00 rms(broyden)= 0.30673E+00 rms(prec ) = 0.34967E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0193 2.4228 0.8952 0.8952 1.1799 1.1799 0.8842 0.4423 0.2552 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21735.29852153 -Hartree energ DENC = -36426.21707891 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.98515028 PAW double counting = 34620.61720280 -33950.96203409 entropy T*S EENTRO = 0.01316186 eigenvalues EBANDS = -2595.04983034 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.43303268 eV energy without entropy = -444.44619453 energy(sigma->0) = -444.43741996 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 1944 total energy-change (2. order) :-0.1058369E+00 (-0.1588414E-01) number of electron 325.9999851 magnetization augmentation part 8.9853142 magnetization Broyden mixing: rms(total) = 0.31824E+00 rms(broyden)= 0.31696E+00 rms(prec ) = 0.36017E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9804 2.3629 0.9948 0.9948 1.1559 1.1559 0.8491 0.4346 0.5906 0.2849 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21735.29852153 -Hartree energ DENC = -36431.49986249 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.05710438 PAW double counting = 34817.43125665 -34147.83615057 entropy T*S EENTRO = 0.02103497 eigenvalues EBANDS = -2589.89264827 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.53886961 eV energy without entropy = -444.55990457 energy(sigma->0) = -444.54588126 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 1928 total energy-change (2. order) : 0.8353359E-01 (-0.2135700E-02) number of electron 325.9999851 magnetization augmentation part 9.0169650 magnetization Broyden mixing: rms(total) = 0.26739E+00 rms(broyden)= 0.26738E+00 rms(prec ) = 0.30411E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9796 2.3565 1.2812 1.2812 1.0200 1.0200 0.7586 0.6830 0.6830 0.4413 0.2714 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21735.29852153 -Hartree energ DENC = -36434.06415222 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.05756150 PAW double counting = 34822.26637060 -34152.65692491 entropy T*S EENTRO = 0.00321801 eigenvalues EBANDS = -2587.24180472 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.45533601 eV energy without entropy = -444.45855403 energy(sigma->0) = -444.45640869 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 2024 total energy-change (2. order) : 0.4880503E-01 (-0.1051234E-02) number of electron 325.9999851 magnetization augmentation part 9.0967827 magnetization Broyden mixing: rms(total) = 0.10462E+00 rms(broyden)= 0.10318E+00 rms(prec ) = 0.12059E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0023 2.3457 1.4233 1.4233 1.1098 1.1098 0.7615 0.7615 0.4399 0.6888 0.6888 0.2727 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21735.29852153 -Hartree energ DENC = -36437.08680991 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.06684851 PAW double counting = 34819.17516335 -34149.55579501 entropy T*S EENTRO = -0.02825606 eigenvalues EBANDS = -2584.15807759 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.40653098 eV energy without entropy = -444.37827493 energy(sigma->0) = -444.39711230 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 1944 total energy-change (2. order) :-0.1361179E-01 (-0.5891155E-03) number of electron 325.9999851 magnetization augmentation part 9.0910580 magnetization Broyden mixing: rms(total) = 0.11963E+00 rms(broyden)= 0.11962E+00 rms(prec ) = 0.13769E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0987 2.6045 1.7929 1.6245 1.6245 0.9004 0.9004 0.8972 0.7120 0.7120 0.4405 0.7036 0.2723 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21735.29852153 -Hartree energ DENC = -36439.15118443 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.11235218 PAW double counting = 34847.81361883 -34178.20899649 entropy T*S EENTRO = -0.02620250 eigenvalues EBANDS = -2582.14012610 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.42014278 eV energy without entropy = -444.39394027 energy(sigma->0) = -444.41140861 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2000 total energy-change (2. order) : 0.4754121E-02 (-0.2310561E-01) number of electron 325.9999850 magnetization augmentation part 9.1703537 magnetization Broyden mixing: rms(total) = 0.70619E-01 rms(broyden)= 0.67245E-01 rms(prec ) = 0.74332E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1093 2.4758 2.4758 1.5682 1.5682 0.9258 0.9258 0.9293 0.9293 0.6898 0.6898 0.4412 0.5294 0.2722 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21735.29852153 -Hartree energ DENC = -36447.81000602 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.27849220 PAW double counting = 34944.46253839 -34274.89194407 entropy T*S EENTRO = -0.01941410 eigenvalues EBANDS = -2573.61545079 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.41538866 eV energy without entropy = -444.39597456 energy(sigma->0) = -444.40891729 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1912 total energy-change (2. order) :-0.7365765E-02 (-0.4973283E-03) number of electron 325.9999850 magnetization augmentation part 9.1607286 magnetization Broyden mixing: rms(total) = 0.36668E-01 rms(broyden)= 0.36648E-01 rms(prec ) = 0.40763E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0819 2.4614 2.4614 1.5863 1.5863 0.9262 0.9262 0.9972 0.9972 0.6263 0.6263 0.4406 0.6198 0.6198 0.2722 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21735.29852153 -Hartree energ DENC = -36448.64964164 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.27575117 PAW double counting = 34928.38970445 -34258.81759116 entropy T*S EENTRO = -0.01884790 eigenvalues EBANDS = -2572.78252507 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.42275442 eV energy without entropy = -444.40390652 energy(sigma->0) = -444.41647179 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1928 total energy-change (2. order) : 0.4586759E-03 (-0.7840005E-04) number of electron 325.9999850 magnetization augmentation part 9.1526271 magnetization Broyden mixing: rms(total) = 0.17821E-01 rms(broyden)= 0.17761E-01 rms(prec ) = 0.20100E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1450 2.6117 2.6117 1.5565 1.5565 1.3116 0.9741 0.9741 0.9793 0.9793 1.0080 0.6723 0.6723 0.4409 0.5547 0.2722 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21735.29852153 -Hartree energ DENC = -36449.33686120 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.29566423 PAW double counting = 34934.55465995 -34264.98593586 entropy T*S EENTRO = -0.01965182 eigenvalues EBANDS = -2572.11056678 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.42229574 eV energy without entropy = -444.40264392 energy(sigma->0) = -444.41574514 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 2456 total energy-change (2. order) :-0.1784229E-02 (-0.4902427E-04) number of electron 325.9999850 magnetization augmentation part 9.1544359 magnetization Broyden mixing: rms(total) = 0.21599E-01 rms(broyden)= 0.21598E-01 rms(prec ) = 0.24370E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1820 2.5866 2.5866 1.9617 1.9617 1.3557 1.3557 0.9395 0.9395 0.8753 0.8753 0.8603 0.6694 0.6694 0.4408 0.2722 0.5630 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21735.29852153 -Hartree energ DENC = -36450.70298117 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.31548988 PAW double counting = 34926.08886986 -34256.51321838 entropy T*S EENTRO = -0.01927357 eigenvalues EBANDS = -2570.77336232 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.42407997 eV energy without entropy = -444.40480640 energy(sigma->0) = -444.41765545 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1912 total energy-change (2. order) : 0.2074198E-04 (-0.2444745E-04) number of electron 325.9999850 magnetization augmentation part 9.1485559 magnetization Broyden mixing: rms(total) = 0.99842E-02 rms(broyden)= 0.98906E-02 rms(prec ) = 0.11078E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1983 3.0582 2.6480 2.0849 2.0849 1.2960 1.2960 0.9400 0.9400 0.8403 0.8403 0.8655 0.8655 0.6709 0.6709 0.4408 0.2722 0.5573 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21735.29852153 -Hartree energ DENC = -36450.80670205 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.31232242 PAW double counting = 34915.97709155 -34246.39623659 entropy T*S EENTRO = -0.02022312 eigenvalues EBANDS = -2570.67070717 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.42405923 eV energy without entropy = -444.40383612 energy(sigma->0) = -444.41731819 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1944 total energy-change (2. order) :-0.9166478E-03 (-0.1184485E-04) number of electron 325.9999850 magnetization augmentation part 9.1507628 magnetization Broyden mixing: rms(total) = 0.14023E-01 rms(broyden)= 0.14021E-01 rms(prec ) = 0.15678E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1924 2.8703 2.4607 2.0751 2.0751 1.2785 1.2785 1.2548 0.9667 0.9667 0.9766 0.9766 0.8333 0.8333 0.6704 0.6704 0.2722 0.4408 0.5627 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21735.29852153 -Hartree energ DENC = -36451.39621743 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.31428367 PAW double counting = 34911.91112486 -34242.32910263 entropy T*S EENTRO = -0.01993147 eigenvalues EBANDS = -2570.08552861 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.42497588 eV energy without entropy = -444.40504441 energy(sigma->0) = -444.41833206 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1928 total energy-change (2. order) :-0.5961111E-04 (-0.9775913E-05) number of electron 325.9999850 magnetization augmentation part 9.1459887 magnetization Broyden mixing: rms(total) = 0.29536E-02 rms(broyden)= 0.27100E-02 rms(prec ) = 0.30839E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2047 2.9714 2.2741 2.0301 2.0301 1.7112 1.7112 0.9578 0.9578 1.0523 1.0523 0.8392 0.8392 0.9748 0.8681 0.6719 0.6719 0.2722 0.4408 0.5625 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21735.29852153 -Hartree energ DENC = -36451.60185765 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.31929186 PAW double counting = 34912.68084732 -34243.10107553 entropy T*S EENTRO = -0.02083679 eigenvalues EBANDS = -2569.88180044 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.42503549 eV energy without entropy = -444.40419870 energy(sigma->0) = -444.41808989 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.3997682E-03 (-0.3965385E-05) number of electron 325.9999850 magnetization augmentation part 9.1445508 magnetization Broyden mixing: rms(total) = 0.12924E-02 rms(broyden)= 0.12081E-02 rms(prec ) = 0.14397E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2529 3.7439 2.4944 2.0613 2.0613 1.4291 1.4291 1.4419 1.1197 1.1197 0.9648 0.9648 1.0563 0.8887 0.8887 0.7784 0.6700 0.6700 0.2722 0.4408 0.5629 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21735.29852153 -Hartree energ DENC = -36451.92392468 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.32357365 PAW double counting = 34913.75594771 -34244.17731584 entropy T*S EENTRO = -0.02104790 eigenvalues EBANDS = -2569.56306393 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.42543526 eV energy without entropy = -444.40438736 energy(sigma->0) = -444.41841929 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1624 total energy-change (2. order) :-0.3407813E-03 (-0.4964362E-05) number of electron 325.9999850 magnetization augmentation part 9.1449582 magnetization Broyden mixing: rms(total) = 0.12066E-02 rms(broyden)= 0.12047E-02 rms(prec ) = 0.14187E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2942 3.7733 2.6745 2.1665 2.1665 1.9825 1.6568 1.6568 1.0696 1.0696 0.9480 0.9480 0.8466 0.8466 0.9323 0.9323 0.8916 0.6705 0.6705 0.2722 0.4408 0.5626 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21735.29852153 -Hartree energ DENC = -36452.43614329 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.32559295 PAW double counting = 34912.26821362 -34242.68839385 entropy T*S EENTRO = -0.02093635 eigenvalues EBANDS = -2569.05450486 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.42577604 eV energy without entropy = -444.40483969 energy(sigma->0) = -444.41879726 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1312 total energy-change (2. order) :-0.8714102E-04 (-0.1199331E-05) number of electron 325.9999850 magnetization augmentation part 9.1454233 magnetization Broyden mixing: rms(total) = 0.17326E-02 rms(broyden)= 0.17317E-02 rms(prec ) = 0.19682E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3643 5.2728 2.5878 2.5878 2.1354 2.1354 1.5199 1.5199 1.1615 1.1615 0.9526 0.9526 0.9677 0.9677 0.8691 0.8691 0.8683 0.8683 0.6703 0.6703 0.2722 0.4408 0.5627 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21735.29852153 -Hartree energ DENC = -36452.54994141 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.32352434 PAW double counting = 34910.57640971 -34240.99592245 entropy T*S EENTRO = -0.02092220 eigenvalues EBANDS = -2568.93940691 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.42586318 eV energy without entropy = -444.40494098 energy(sigma->0) = -444.41888911 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 1192 total energy-change (2. order) :-0.3865705E-04 (-0.1223739E-05) number of electron 325.9999850 magnetization augmentation part 9.1449373 magnetization Broyden mixing: rms(total) = 0.38230E-03 rms(broyden)= 0.35561E-03 rms(prec ) = 0.42757E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3507 5.6502 2.5535 2.5535 2.0891 2.0891 1.4193 1.4193 1.1504 1.1504 0.9566 0.9566 1.0913 1.0913 0.2722 0.4408 0.6704 0.6704 0.8334 0.8334 0.9157 0.9157 0.7807 0.5627 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21735.29852153 -Hartree energ DENC = -36452.69521997 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.32501876 PAW double counting = 34910.73722310 -34241.15707467 entropy T*S EENTRO = -0.02103614 eigenvalues EBANDS = -2568.79520865 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.42590184 eV energy without entropy = -444.40486570 energy(sigma->0) = -444.41888979 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 952 total energy-change (2. order) :-0.1545745E-04 (-0.2298414E-06) number of electron 325.9999850 magnetization augmentation part 9.1448866 magnetization Broyden mixing: rms(total) = 0.30353E-03 rms(broyden)= 0.30165E-03 rms(prec ) = 0.35791E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4020 6.0748 2.6629 2.6629 2.0452 2.0452 1.6835 1.6835 1.1283 1.1283 1.3366 1.3366 0.9511 0.9511 0.2722 0.4408 0.8703 0.8703 0.6704 0.6704 0.9824 0.8843 0.8843 0.8489 0.5627 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21735.29852153 -Hartree energ DENC = -36452.72009172 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.32494812 PAW double counting = 34910.87638669 -34241.29615272 entropy T*S EENTRO = -0.02104427 eigenvalues EBANDS = -2568.77035913 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.42591730 eV energy without entropy = -444.40487303 energy(sigma->0) = -444.41890254 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 1040 total energy-change (2. order) :-0.2191535E-04 (-0.1935028E-06) number of electron 325.9999850 magnetization augmentation part 9.1449298 magnetization Broyden mixing: rms(total) = 0.42861E-03 rms(broyden)= 0.42858E-03 rms(prec ) = 0.47630E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4361 6.6530 3.3436 2.5815 2.1546 2.1546 1.6132 1.6132 1.4779 1.1456 1.1456 1.1284 1.1284 0.9523 0.9523 0.2722 0.4408 0.9494 0.9494 0.8422 0.8422 0.6704 0.6704 0.8296 0.8296 0.5627 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21735.29852153 -Hartree energ DENC = -36452.74847101 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.32489375 PAW double counting = 34911.07388494 -34241.49319077 entropy T*S EENTRO = -0.02103963 eigenvalues EBANDS = -2568.74241223 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.42593921 eV energy without entropy = -444.40489958 energy(sigma->0) = -444.41892600 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 944 total energy-change (2. order) :-0.9775293E-05 (-0.9027200E-07) number of electron 325.9999850 magnetization augmentation part 9.1449298 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21735.29852153 -Hartree energ DENC = -36452.76279286 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.32495364 PAW double counting = 34911.22369100 -34241.64294777 entropy T*S EENTRO = -0.02105132 eigenvalues EBANDS = -2568.72819742 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.42594899 eV energy without entropy = -444.40489767 energy(sigma->0) = -444.41893188 -------------------------------------------------------------------------------------------------------- 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 -89.5733 2 -89.6225 3 -89.5731 4 -89.5872 5 -89.7108 6 -89.7353 7 -89.4491 8 -89.9188 9 -89.4538 10 -89.9109 11 -90.5548 12 -89.5489 13 -89.5892 14 -89.5509 15 -89.6264 16 -89.7143 17 -89.7182 18 -89.5610 19 -89.9106 20 -89.5664 21 -89.9197 22 -89.5710 23 -89.6297 24 -89.5718 25 -89.5863 26 -89.8642 27 -89.6887 28 -89.4303 29 -89.9195 30 -89.4345 31 -89.9106 32 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----------------------------------------------------------------------------------- 6.49835 7.76876 0.68758 0.002189 -0.004947 0.001873 6.49799 9.75274 4.82002 0.001253 -0.000609 0.007361 0.74930 7.76896 2.09495 0.000728 -0.004689 -0.002608 0.74956 9.69994 3.44797 0.001687 -0.006658 -0.002230 6.53994 13.69247 4.71468 -0.005141 -0.014696 -0.007824 0.78908 13.60191 3.34547 -0.004764 0.002466 -0.003790 6.51331 11.60296 0.70194 -0.002414 0.000168 0.001442 6.47107 5.79700 4.79007 0.002353 0.000078 0.002369 0.75940 11.60341 2.09259 0.006930 0.001474 0.004733 0.72384 5.78039 3.40562 0.002011 0.000170 -0.003661 2.63963 16.63861 5.64773 0.028641 0.024293 0.084631 6.49829 7.78452 6.11527 0.000255 -0.001794 -0.001994 6.50775 9.70363 10.17626 -0.001681 -0.009921 0.002771 0.75184 7.78759 7.51164 0.001466 -0.000772 0.000545 0.75861 9.75959 8.80160 0.004240 0.001669 -0.005803 6.51522 13.59798 10.28441 -0.001200 -0.001205 0.005835 0.75789 13.69267 8.91703 -0.001935 0.035649 -0.022033 6.51097 11.74783 6.10360 0.003278 0.001555 0.003894 6.47082 5.77856 10.21595 0.001703 0.001465 0.002366 0.75596 11.75384 7.51382 0.002736 0.005407 -0.001953 0.72361 5.79763 8.83159 0.002030 -0.001168 -0.001774 2.66492 7.76609 0.68875 0.001248 0.000479 0.002436 2.66932 9.74756 4.81477 0.000023 0.006747 0.011005 4.58176 7.76693 2.09296 0.002520 -0.004132 -0.005265 4.58635 9.69911 3.44288 -0.001809 -0.006191 -0.002932 2.72212 13.64590 4.69091 -0.002471 0.010449 0.012968 4.63926 13.59754 3.33018 0.001860 -0.001652 -0.005661 2.67271 11.59502 0.71336 0.002180 0.000797 -0.009235 2.64049 5.79551 4.78937 0.002945 -0.002767 0.002381 4.59938 11.59968 2.08122 -0.006776 0.006684 0.012890 4.55583 5.77867 3.40392 0.002941 0.003479 -0.001089 2.66737 7.78213 6.11432 0.002373 0.000941 -0.001747 2.67039 9.70094 10.17950 0.003368 -0.004475 0.005156 4.58258 7.78515 7.51265 0.002060 0.000497 0.003788 4.58881 9.75364 8.80845 -0.002210 0.000974 -0.007891 2.66547 13.58733 10.29907 -0.006312 0.009440 0.007454 4.57761 13.64135 8.94064 -0.005564 -0.003358 0.000139 2.67460 11.73331 6.11103 -0.001046 -0.001921 0.006120 2.63809 5.77672 10.21720 0.001328 0.000208 0.003189 4.59434 11.73722 7.50794 -0.002812 0.001302 -0.001627 4.55425 5.79649 8.83295 0.003767 -0.000734 -0.002113 4.62219 16.65663 8.03623 -0.081983 0.041243 -0.084625 2.77470 15.02027 5.61280 0.002088 -0.062702 -0.010639 0.85176 14.93111 2.30954 0.006632 -0.002521 0.006745 2.55717 4.50035 5.86910 0.000192 -0.002074 -0.001714 0.63969 4.47237 2.34090 -0.000014 0.001283 0.001832 2.76674 14.90746 0.50196 0.004889 -0.006513 -0.006136 0.84953 15.10549 8.04981 0.107214 -0.129734 0.026958 2.55521 4.46891 0.44474 -0.000249 -0.000380 -0.002518 0.64118 4.50534 7.74797 -0.000060 0.001833 0.002312 6.45945 15.08534 5.61003 0.055163 0.061727 -0.000278 4.70275 14.91598 2.28560 0.005402 -0.002280 0.008089 6.38791 4.50250 5.87070 0.000121 0.000622 -0.001995 4.47211 4.46958 2.34048 -0.000070 0.001727 0.001479 6.60426 14.92755 0.47987 -0.001671 -0.006015 -0.007076 4.53409 15.03563 8.05347 -0.011877 -0.052120 0.000972 6.38822 4.47127 0.44429 0.001043 0.003740 -0.003218 4.47230 4.50478 7.74886 0.000118 -0.001575 0.002555 0.08804 15.02262 1.65557 -0.005776 -0.000277 0.002244 7.14893 4.41940 6.52249 0.003071 0.000352 0.000561 1.39820 4.38442 1.68862 0.002972 0.002090 -0.000132 2.00284 15.02443 1.15092 -0.002379 -0.005646 -0.000986 0.10632 15.73660 8.03040 -0.127587 0.084273 0.002404 7.14622 4.38578 1.09766 0.001939 0.002048 -0.001026 1.40248 4.42047 7.09685 0.002995 0.001708 -0.000237 7.20006 15.72876 5.60789 -0.063437 -0.048609 -0.003551 3.92703 15.01794 1.64628 -0.004001 0.002387 -0.000742 3.31775 4.41699 6.52121 0.002963 0.001153 0.001068 5.23023 4.38283 1.68766 0.002661 0.002408 -0.000248 5.83765 15.02762 1.13295 0.000023 0.004323 0.002072 3.31374 4.38266 1.09727 0.002844 0.001399 -0.000299 5.23370 4.42159 7.09748 0.002295 0.000086 -0.000081 3.50049 18.35083 6.94306 -0.015714 0.076123 0.008559 3.58001 17.31631 6.87810 -0.002755 -0.100158 0.028484 6.17862 17.02012 7.81170 0.021165 0.013420 0.001985 3.00228 17.22821 4.21048 0.008155 0.018194 -0.043640 4.30710 17.24091 9.48832 -0.000620 -0.000999 0.018560 1.06448 16.97270 5.80648 0.015541 0.003628 -0.017536 3.26265 20.09821 7.20101 0.007181 0.001926 -0.009646 4.44397 20.16927 6.09413 0.019551 0.049212 -0.014670 ----------------------------------------------------------------------------------- total drift: -0.028604 -0.030168 -0.001293 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -444.4259489859 eV energy without entropy= -444.4048976683 energy(sigma->0) = -444.41893188 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.925 0.061 1.709 3 0.724 0.926 0.057 1.706 4 0.723 0.932 0.062 1.717 5 0.704 0.926 0.163 1.793 6 0.709 0.928 0.151 1.788 7 0.725 0.941 0.059 1.725 8 0.706 0.915 0.148 1.770 9 0.725 0.940 0.060 1.725 10 0.706 0.917 0.148 1.771 11 0.628 0.955 0.485 2.067 12 0.725 0.926 0.057 1.708 13 0.723 0.931 0.062 1.717 14 0.725 0.926 0.057 1.708 15 0.723 0.924 0.061 1.708 16 0.709 0.930 0.151 1.790 17 0.705 0.924 0.162 1.790 18 0.725 0.920 0.056 1.701 19 0.706 0.917 0.148 1.771 20 0.725 0.918 0.055 1.699 21 0.706 0.916 0.148 1.770 22 0.724 0.926 0.057 1.707 23 0.723 0.925 0.061 1.709 24 0.724 0.926 0.057 1.706 25 0.723 0.932 0.062 1.717 26 0.704 0.918 0.164 1.787 27 0.709 0.929 0.152 1.790 28 0.725 0.942 0.060 1.726 29 0.706 0.916 0.148 1.770 30 0.725 0.941 0.059 1.725 31 0.706 0.917 0.148 1.771 32 0.725 0.926 0.057 1.708 33 0.723 0.931 0.062 1.716 34 0.725 0.926 0.057 1.708 35 0.723 0.924 0.061 1.708 36 0.709 0.930 0.152 1.791 37 0.704 0.919 0.166 1.789 38 0.724 0.921 0.056 1.701 39 0.706 0.917 0.148 1.772 40 0.724 0.921 0.056 1.701 41 0.706 0.916 0.148 1.770 42 0.627 0.956 0.486 2.069 43 1.236 2.976 0.005 4.217 44 1.247 2.934 0.009 4.190 45 1.247 2.932 0.009 4.188 46 1.247 2.931 0.009 4.188 47 1.247 2.935 0.009 4.191 48 1.245 2.942 0.010 4.196 49 1.247 2.931 0.009 4.188 50 1.247 2.932 0.009 4.188 51 1.245 2.940 0.010 4.194 52 1.247 2.935 0.009 4.191 53 1.247 2.932 0.009 4.188 54 1.247 2.931 0.009 4.187 55 1.247 2.933 0.009 4.189 56 1.235 2.978 0.005 4.219 57 1.247 2.931 0.009 4.187 58 1.247 2.932 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 0.137 0.006 0.000 0.143 63 0.148 0.006 0.000 0.154 64 0.139 0.006 0.000 0.145 65 0.139 0.006 0.000 0.145 66 0.146 0.006 0.000 0.152 67 0.137 0.006 0.000 0.143 68 0.139 0.006 0.000 0.145 69 0.139 0.006 0.000 0.145 70 0.136 0.006 0.000 0.143 71 0.139 0.006 0.000 0.145 72 0.139 0.006 0.000 0.145 73 0.146 0.004 0.000 0.150 74 0.959 2.263 0.008 3.229 75 1.472 3.754 0.005 5.231 76 1.474 3.750 0.006 5.230 77 1.474 3.750 0.006 5.230 78 1.472 3.754 0.005 5.231 79 1.503 3.556 0.004 5.063 80 1.505 3.544 0.004 5.053 -------------------------------------------------- tot 61.82 110.40 5.01 177.23 total amount of memory used by VASP MPI-rank0 810226. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9211. 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): 795.118 User time (sec): 792.914 System time (sec): 2.204 Elapsed time (sec): 795.323 Maximum memory used (kb): 1580860. Average memory used (kb): N/A Minor page faults: 175707 Major page faults: 0 Voluntary context switches: 9197