iterations/neb0_image01_iter21_OUTCAR.out output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status: finishedvasp.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 12:47:50 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- 12 2.36 4 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 3 2.36 23 2.36 5 0.854 0.541 0.435- 51 1.66 6 2.35 27 2.36 18 2.39 6 0.103 0.537 0.309- 44 1.69 5 2.35 9 2.36 26 2.36 7 0.849 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 6 2.36 28 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 0.346 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 1 2.36 35 2.36 15 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 33 2.36 13 2.36 20 2.37 16 0.849 0.537 0.949- 55 1.68 17 2.35 7 2.36 37 2.36 17 0.098 0.541 0.823- 48 1.65 16 2.35 36 2.36 20 2.40 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- 15 2.37 18 2.37 38 2.38 17 2.40 21 0.094 0.229 0.815- 50 1.69 39 2.36 19 2.36 14 2.39 22 0.348 0.307 0.063- 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 24 2.36 2 2.36 23 2.36 26 0.355 0.539 0.434- 43 1.65 27 2.36 6 2.36 38 2.39 27 0.605 0.537 0.307- 52 1.68 30 2.35 5 2.36 26 2.36 28 0.349 0.458 0.066- 33 2.34 36 2.35 9 2.36 30 2.36 29 0.344 0.229 0.442- 45 1.69 10 2.36 31 2.36 32 2.39 30 0.599 0.458 0.193- 25 2.34 27 2.35 7 2.36 28 2.36 31 0.594 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 0.537 0.950- 47 1.68 37 2.35 28 2.35 17 2.36 37 0.597 0.539 0.824- 56 1.65 36 2.35 16 2.36 40 2.39 38 0.349 0.463 0.564- 23 2.37 40 2.37 20 2.38 26 2.39 39 0.344 0.228 0.943- 49 1.69 21 2.36 41 2.36 22 2.38 40 0.600 0.464 0.693- 35 2.37 38 2.37 18 2.38 37 2.39 41 0.594 0.229 0.815- 58 1.69 19 2.36 39 2.36 34 2.39 42 0.605 0.658 0.741- 77 1.60 75 1.61 56 1.62 74 1.69 43 0.364 0.594 0.518- 11 1.62 26 1.65 44 0.111 0.590 0.213- 59 1.01 6 1.69 45 0.333 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 0.113 0.596 0.743- 63 0.99 17 1.65 49 0.333 0.176 0.041- 71 1.00 39 1.69 50 0.083 0.178 0.715- 65 1.01 21 1.69 51 0.843 0.596 0.517- 66 0.98 5 1.66 52 0.614 0.589 0.210- 67 1.01 27 1.68 53 0.833 0.178 0.542- 60 1.01 8 1.69 54 0.583 0.176 0.216- 69 1.00 31 1.69 55 0.862 0.589 0.044- 70 1.01 16 1.68 56 0.591 0.594 0.743- 42 1.62 37 1.65 57 0.833 0.176 0.041- 64 1.00 19 1.69 58 0.583 0.178 0.715- 72 1.01 41 1.69 59 0.012 0.593 0.153- 44 1.01 60 0.933 0.175 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 0.016 0.622 0.739- 48 0.99 64 0.932 0.173 0.101- 57 1.00 65 0.183 0.175 0.655- 50 1.01 66 0.940 0.621 0.519- 51 0.98 67 0.513 0.593 0.151- 52 1.01 68 0.432 0.174 0.602- 45 1.01 69 0.682 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 0.458 0.725 0.640- 74 1.04 74 0.471 0.684 0.633- 73 1.04 11 1.69 42 1.69 75 0.808 0.672 0.721- 42 1.61 76 0.392 0.680 0.387- 11 1.60 77 0.562 0.681 0.875- 42 1.60 78 0.141 0.671 0.538- 11 1.62 79 0.421 0.793 0.668- 80 1.65 80 0.579 0.796 0.565- 79 1.65 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) 0.847822300 0.306657850 0.063396310 0.848068750 0.385016390 0.444768770 0.097669650 0.306689260 0.193236510 0.097985230 0.382914450 0.318059920 0.853646890 0.540736800 0.434880610 0.103298100 0.537095060 0.308579750 0.849147900 0.457915800 0.065089700 0.844191620 0.228843860 0.441995140 0.099077020 0.458116210 0.193092490 0.094245180 0.228199570 0.314230910 0.346119400 0.657463540 0.520930640 0.847679070 0.307314930 0.564203190 0.849053410 0.383032970 0.939005910 0.097762790 0.307382860 0.693158460 0.098912500 0.385268220 0.811937260 0.849070580 0.536659010 0.949161490 0.097852430 0.540791940 0.822507350 0.849707710 0.463849180 0.562871620 0.844143800 0.228092590 0.942776150 0.098642530 0.463906060 0.693112050 0.094146440 0.228870440 0.814981010 0.347595570 0.306614790 0.063418590 0.348390510 0.384779330 0.444419180 0.597683220 0.306552260 0.193016110 0.598477490 0.382765530 0.317704260 0.355451240 0.539284270 0.433537170 0.605340010 0.536861380 0.307143140 0.348734980 0.457838170 0.065545920 0.344359890 0.228746870 0.441951770 0.599499750 0.457901050 0.192558030 0.594295670 0.228063230 0.313988620 0.347805820 0.307186520 0.564233890 0.348443510 0.383013830 0.939238800 0.597791290 0.307383850 0.693289050 0.598750030 0.385184390 0.812547750 0.347503570 0.536508230 0.950024180 0.596816270 0.539235170 0.824188820 0.349200280 0.463243630 0.563751220 0.343985730 0.228050050 0.942849440 0.599624950 0.463604250 0.692700360 0.594079290 0.228858100 0.815116970 0.604770530 0.658193910 0.741126600 0.364260400 0.593565350 0.518070750 0.111446450 0.589509230 0.212896570 0.333346830 0.177625800 0.541591220 0.083171310 0.176553250 0.216040460 0.360696760 0.588557490 0.046016700 0.112855710 0.595855230 0.742643930 0.333134650 0.176429900 0.041104210 0.083372800 0.177864540 0.715001470 0.842559780 0.595781710 0.517082570 0.613582040 0.588742610 0.210295670 0.833330270 0.177783800 0.541808130 0.583367260 0.176383070 0.215886510 0.862075020 0.589079690 0.044371040 0.591064140 0.594187280 0.742655110 0.833389630 0.176492480 0.041093690 0.583290700 0.177889410 0.715043640 0.011797080 0.593079400 0.152598190 0.932580170 0.174526650 0.602002320 0.182166490 0.173090700 0.155881980 0.261248580 0.593126830 0.106035900 0.016136010 0.621959450 0.739254980 0.932253830 0.173152630 0.101431650 0.182667640 0.174536370 0.654895490 0.939811380 0.620799200 0.518700450 0.512514250 0.592810060 0.151212890 0.432499710 0.174359760 0.601836020 0.682257360 0.172980420 0.155601050 0.762144430 0.593083070 0.104584010 0.432155270 0.173001970 0.101270820 0.682603740 0.174619100 0.654917340 0.458192030 0.725147890 0.640153100 0.470929090 0.684383370 0.632945560 0.807949740 0.672194620 0.721203310 0.391785440 0.679935170 0.387209370 0.561702500 0.681085550 0.874990020 0.140913990 0.670677080 0.538029930 0.420839330 0.793332870 0.668219770 0.579107950 0.795565530 0.565350380 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) 0.84782230 0.30665785 0.06339631 0.84806875 0.38501639 0.44476877 0.09766965 0.30668926 0.19323651 0.09798523 0.38291445 0.31805992 0.85364689 0.54073680 0.43488061 0.10329810 0.53709506 0.30857975 0.84914790 0.45791580 0.06508970 0.84419162 0.22884386 0.44199514 0.09907702 0.45811621 0.19309249 0.09424518 0.22819957 0.31423091 0.34611940 0.65746354 0.52093064 0.84767907 0.30731493 0.56420319 0.84905341 0.38303297 0.93900591 0.09776279 0.30738286 0.69315846 0.09891250 0.38526822 0.81193726 0.84907058 0.53665901 0.94916149 0.09785243 0.54079194 0.82250735 0.84970771 0.46384918 0.56287162 0.84414380 0.22809259 0.94277615 0.09864253 0.46390606 0.69311205 0.09414644 0.22887044 0.81498101 0.34759557 0.30661479 0.06341859 0.34839051 0.38477933 0.44441918 0.59768322 0.30655226 0.19301611 0.59847749 0.38276553 0.31770426 0.35545124 0.53928427 0.43353717 0.60534001 0.53686138 0.30714314 0.34873498 0.45783817 0.06554592 0.34435989 0.22874687 0.44195177 0.59949975 0.45790105 0.19255803 0.59429567 0.22806323 0.31398862 0.34780582 0.30718652 0.56423389 0.34844351 0.38301383 0.93923880 0.59779129 0.30738385 0.69328905 0.59875003 0.38518439 0.81254775 0.34750357 0.53650823 0.95002418 0.59681627 0.53923517 0.82418882 0.34920028 0.46324363 0.56375122 0.34398573 0.22805005 0.94284944 0.59962495 0.46360425 0.69270036 0.59407929 0.22885810 0.81511697 0.60477053 0.65819391 0.74112660 0.36426040 0.59356535 0.51807075 0.11144645 0.58950923 0.21289657 0.33334683 0.17762580 0.54159122 0.08317131 0.17655325 0.21604046 0.36069676 0.58855749 0.04601670 0.11285571 0.59585523 0.74264393 0.33313465 0.17642990 0.04110421 0.08337280 0.17786454 0.71500147 0.84255978 0.59578171 0.51708257 0.61358204 0.58874261 0.21029567 0.83333027 0.17778380 0.54180813 0.58336726 0.17638307 0.21588651 0.86207502 0.58907969 0.04437104 0.59106414 0.59418728 0.74265511 0.83338963 0.17649248 0.04109369 0.58329070 0.17788941 0.71504364 0.01179708 0.59307940 0.15259819 0.93258017 0.17452665 0.60200232 0.18216649 0.17309070 0.15588198 0.26124858 0.59312683 0.10603590 0.01613601 0.62195945 0.73925498 0.93225383 0.17315263 0.10143165 0.18266764 0.17453637 0.65489549 0.93981138 0.62079920 0.51870045 0.51251425 0.59281006 0.15121289 0.43249971 0.17435976 0.60183602 0.68225736 0.17298042 0.15560105 0.76214443 0.59308307 0.10458401 0.43215527 0.17300197 0.10127082 0.68260374 0.17461910 0.65491734 0.45819203 0.72514789 0.64015310 0.47092909 0.68438337 0.63294556 0.80794974 0.67219462 0.72120331 0.39178544 0.67993517 0.38720937 0.56170250 0.68108555 0.87499002 0.14091399 0.67067708 0.53802993 0.42083933 0.79333287 0.66821977 0.57910795 0.79556553 0.56535038 position of ions in cartesian coordinates (Angst): 6.49694707 7.76647804 0.68704229 6.49883564 9.75100210 4.82007480 0.74845229 7.76727354 2.09415430 0.75087062 9.69776794 3.44689805 6.54158148 13.69480834 4.71291424 0.79158367 13.60257691 3.34415898 6.50710527 11.59726713 0.70539400 6.46912480 5.79574537 4.79001625 0.75923711 11.60234276 2.09259352 0.72221024 5.77942795 3.40540207 2.65234757 16.65105311 5.64546079 6.49584948 7.78311938 6.11441666 6.50638119 9.70076960 10.17625119 0.74916604 7.78483979 7.51193845 0.75797638 9.75737999 8.79917519 6.50651276 13.59153342 10.28630985 0.74985296 13.69620483 8.91372600 6.51139515 11.74753710 6.09998609 6.46875835 5.77671855 10.21711026 0.75590757 11.74897766 7.51143549 0.72145358 5.79641854 8.83216110 2.66365961 7.76538749 0.68728375 2.66975132 9.74499827 4.81628620 4.58010628 7.76380385 2.09176577 4.58619285 9.69399637 3.44304367 2.72385840 13.65802128 4.69835503 4.63878103 13.59665868 3.32859007 2.67239103 11.59530106 0.71033818 2.63886427 5.79328898 4.78954624 4.59402653 11.59689357 2.08680144 4.55414715 5.77597498 3.40277631 2.66527078 7.77986724 6.11474937 2.67015746 9.70028486 10.17877508 4.58093443 7.78486486 7.51335369 4.58828135 9.75525690 8.80579123 2.66295461 13.58771473 10.29565904 4.57346276 13.65677776 8.93194853 2.67595667 11.73220082 6.10951855 2.63599705 5.77564118 10.21790452 4.59498595 11.74133396 7.50697390 4.55248901 5.79610601 8.83363453 4.63441705 16.66955060 8.03178166 2.79136387 15.03275477 5.61446742 0.85402529 14.93002866 2.30721548 2.55447009 4.49858654 5.86936486 0.63735007 4.47142292 2.34128664 2.76405534 14.90592470 0.49869494 0.86482459 15.09074873 8.04822536 2.55284414 4.46829893 0.44545701 0.63889410 4.50463291 7.74865683 6.45661985 15.08888674 5.60375825 4.70194053 14.91061309 2.27902885 6.38589319 4.50258808 5.87171557 4.47040165 4.46711291 2.33961824 6.60616709 14.91915004 0.48086050 4.52938361 15.04850589 8.04834652 6.38634807 4.46988385 0.44534300 4.46981496 4.50526278 7.74911384 0.09040220 15.02044750 1.65374626 7.14645510 4.42009684 6.52405566 1.39596003 4.38372969 1.68933355 2.00197399 15.02164872 1.14913862 0.12365186 15.75186942 8.01149842 7.14395432 4.38529814 1.09924116 1.39980039 4.42034301 7.09727270 7.20186859 15.72248470 5.62129164 3.92744795 15.01362614 1.63873340 3.31428853 4.41587015 6.52225343 5.22820638 4.38093671 1.68628904 5.84038898 15.02054045 1.13340411 3.31164905 4.38148249 1.09749821 5.23086072 4.42243825 7.09750949 3.51117135 18.36524049 6.93750558 3.60877671 17.33283011 6.85939560 6.19139965 17.02413539 7.81586778 3.00229101 17.22017410 4.19628862 4.30438243 17.24930886 9.48249434 1.07983800 16.98570186 5.83077024 3.22493387 20.09210693 7.24167138 4.43776213 20.14865173 6.12684906 -------------------------------------------------------------------------------------------------------- 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 810237. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9222. 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 2362 Maximum index for augmentation-charges 4212 (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) : 0.2088145E+04 (-0.1160639E+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 = 21709.42048475 -Hartree energ DENC = -35893.06823625 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.65425357 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00329229 eigenvalues EBANDS = -537.95256294 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2088.14458430 eV energy without entropy = 2088.14129201 energy(sigma->0) = 2088.14348687 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.2229384E+04 (-0.2141919E+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 = 21709.42048475 -Hartree energ DENC = -35893.06823625 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.65425357 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00660325 eigenvalues EBANDS = -2767.33972726 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -141.23926905 eV energy without entropy = -141.24587230 energy(sigma->0) = -141.24147014 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) :-0.3207914E+03 (-0.3168062E+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 = 21709.42048475 -Hartree energ DENC = -35893.06823625 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.65425357 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02736824 eigenvalues EBANDS = -3088.09716985 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -462.03068313 eV energy without entropy = -462.00331489 energy(sigma->0) = -462.02156039 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1960 total energy-change (2. order) :-0.1365437E+02 (-0.1349945E+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 = 21709.42048475 -Hartree energ DENC = -35893.06823625 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.65425357 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02942422 eigenvalues EBANDS = -3101.74948054 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -475.68504980 eV energy without entropy = -475.65562558 energy(sigma->0) = -475.67524173 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2132 total energy-change (2. order) :-0.4753985E+00 (-0.4750942E+00) number of electron 325.9999884 magnetization augmentation part 12.3520802 magnetization Broyden mixing: rms(total) = 0.43416E+01 rms(broyden)= 0.43386E+01 rms(prec ) = 0.45472E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21709.42048475 -Hartree energ DENC = -35893.06823625 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.65425357 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02973756 eigenvalues EBANDS = -3102.22456566 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -476.16044826 eV energy without entropy = -476.13071070 energy(sigma->0) = -476.15053574 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.1908358E+02 (-0.1961768E+02) number of electron 325.9999892 magnetization augmentation part 7.8780578 magnetization Broyden mixing: rms(total) = 0.41088E+01 rms(broyden)= 0.41069E+01 rms(prec ) = 0.45068E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5400 0.5400 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21709.42048475 -Hartree energ DENC = -36276.64215097 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.00391244 PAW double counting = 19963.10251947 -19294.72699075 entropy T*S EENTRO = 0.02231966 eigenvalues EBANDS = -2720.13883556 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -457.07686677 eV energy without entropy = -457.09918643 energy(sigma->0) = -457.08430665 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1768 total energy-change (2. order) : 0.4820549E+01 (-0.4184978E+01) number of electron 325.9999913 magnetization augmentation part 9.5995165 magnetization Broyden mixing: rms(total) = 0.21941E+01 rms(broyden)= 0.21916E+01 rms(prec ) = 0.23349E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7625 1.1612 0.3638 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21709.42048475 -Hartree energ DENC = -36319.82284129 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.37927309 PAW double counting = 23592.59602102 -22922.17098386 entropy T*S EENTRO = -0.02429963 eigenvalues EBANDS = -2672.51584580 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -452.25631751 eV energy without entropy = -452.23201788 energy(sigma->0) = -452.24821763 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 1808 total energy-change (2. order) : 0.6855398E+01 (-0.9567208E+00) number of electron 325.9999903 magnetization augmentation part 9.3001410 magnetization Broyden mixing: rms(total) = 0.10468E+01 rms(broyden)= 0.10431E+01 rms(prec ) = 0.10911E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9667 1.5842 0.9401 0.3758 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21709.42048475 -Hartree energ DENC = -36362.79036582 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.21828435 PAW double counting = 29086.93012454 -28417.43994862 entropy T*S EENTRO = -0.06691398 eigenvalues EBANDS = -2626.55445847 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.40091905 eV energy without entropy = -445.33400507 energy(sigma->0) = -445.37861439 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 1904 total energy-change (2. order) : 0.2804257E+00 (-0.6349433E+00) number of electron 325.9999884 magnetization augmentation part 8.9677362 magnetization Broyden mixing: rms(total) = 0.88742E+00 rms(broyden)= 0.88182E+00 rms(prec ) = 0.91829E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9073 1.6292 0.3940 0.9279 0.6782 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21709.42048475 -Hartree energ DENC = -36390.44818459 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.29257560 PAW double counting = 33173.18878143 -32504.15693368 entropy T*S EENTRO = 0.00330167 eigenvalues EBANDS = -2602.30239276 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.12049336 eV energy without entropy = -445.12379504 energy(sigma->0) = -445.12159392 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 1896 total energy-change (2. order) : 0.6989973E+00 (-0.7339822E-01) number of electron 325.9999893 magnetization augmentation part 9.0306306 magnetization Broyden mixing: rms(total) = 0.49999E+00 rms(broyden)= 0.49921E+00 rms(prec ) = 0.52037E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1332 1.9409 1.7722 1.0128 0.3876 0.5528 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21709.42048475 -Hartree energ DENC = -36401.11549986 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.10927890 PAW double counting = 33870.31682112 -33201.08062704 entropy T*S EENTRO = -0.01668076 eigenvalues EBANDS = -2591.93714743 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.42149611 eV energy without entropy = -444.40481535 energy(sigma->0) = -444.41593586 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 1976 total energy-change (2. order) :-0.1484096E+01 (-0.1348219E+01) number of electron 325.9999913 magnetization augmentation part 9.7221573 magnetization Broyden mixing: rms(total) = 0.13153E+01 rms(broyden)= 0.13059E+01 rms(prec ) = 0.14457E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9500 2.2152 1.0504 1.0504 0.5114 0.5114 0.3608 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21709.42048475 -Hartree energ DENC = -36421.80193243 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.39789022 PAW double counting = 34757.91055896 -34088.24038065 entropy T*S EENTRO = -0.00523007 eigenvalues EBANDS = -2574.46885731 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.90559232 eV energy without entropy = -445.90036225 energy(sigma->0) = -445.90384896 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 1976 total energy-change (2. order) : 0.1682613E+01 (-0.5326356E-01) number of electron 325.9999895 magnetization augmentation part 9.1661944 magnetization Broyden mixing: rms(total) = 0.12189E+00 rms(broyden)= 0.70516E-01 rms(prec ) = 0.78133E-01 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9782 2.3464 1.3522 0.9153 0.9153 0.5440 0.4365 0.3374 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21709.42048475 -Hartree energ DENC = -36417.67899335 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.96097895 PAW double counting = 35089.04051638 -34419.61477475 entropy T*S EENTRO = -0.01824529 eigenvalues EBANDS = -2577.21481995 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.22297907 eV energy without entropy = -444.20473377 energy(sigma->0) = -444.21689730 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 1912 total energy-change (2. order) :-0.1525071E+00 (-0.9728555E-02) number of electron 325.9999895 magnetization augmentation part 9.1348453 magnetization Broyden mixing: rms(total) = 0.58707E-01 rms(broyden)= 0.53903E-01 rms(prec ) = 0.57212E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1036 2.3700 2.3700 0.9635 0.9635 0.8513 0.5440 0.4307 0.3360 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21709.42048475 -Hartree energ DENC = -36420.03917885 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.14151707 PAW double counting = 35163.70444518 -34494.23882962 entropy T*S EENTRO = -0.01958318 eigenvalues EBANDS = -2575.22621572 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.37548615 eV energy without entropy = -444.35590297 energy(sigma->0) = -444.36895843 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 2072 total energy-change (2. order) :-0.1826477E-01 (-0.2744988E-02) number of electron 325.9999896 magnetization augmentation part 9.1760054 magnetization Broyden mixing: rms(total) = 0.74582E-01 rms(broyden)= 0.74485E-01 rms(prec ) = 0.83063E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1363 2.5581 2.5581 1.0024 1.0024 0.8942 0.8942 0.5442 0.4349 0.3378 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21709.42048475 -Hartree energ DENC = -36420.24338920 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.15002818 PAW double counting = 34971.76499160 -34302.17468185 entropy T*S EENTRO = -0.02494132 eigenvalues EBANDS = -2575.16811727 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.39375092 eV energy without entropy = -444.36880960 energy(sigma->0) = -444.38543715 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 1848 total energy-change (2. order) : 0.1123130E-02 (-0.7910477E-03) number of electron 325.9999895 magnetization augmentation part 9.1398219 magnetization Broyden mixing: rms(total) = 0.20241E-01 rms(broyden)= 0.18580E-01 rms(prec ) = 0.21433E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0930 2.5798 2.5798 1.0573 1.0573 0.8279 0.8279 0.6748 0.5494 0.4371 0.3382 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21709.42048475 -Hartree energ DENC = -36420.50516805 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.21370961 PAW double counting = 34939.83373807 -34270.24947783 entropy T*S EENTRO = -0.01926123 eigenvalues EBANDS = -2574.96852732 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.39262779 eV energy without entropy = -444.37336656 energy(sigma->0) = -444.38620738 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1976 total energy-change (2. order) :-0.2740019E-02 (-0.1470660E-03) number of electron 325.9999895 magnetization augmentation part 9.1438648 magnetization Broyden mixing: rms(total) = 0.11207E-01 rms(broyden)= 0.11200E-01 rms(prec ) = 0.13448E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1548 2.7389 2.7389 1.3396 1.0056 1.0056 0.9470 0.8048 0.8048 0.5438 0.4352 0.3379 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21709.42048475 -Hartree energ DENC = -36420.72871778 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.22434874 PAW double counting = 34938.24220540 -34268.65835907 entropy T*S EENTRO = -0.01904355 eigenvalues EBANDS = -2574.75816050 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.39536781 eV energy without entropy = -444.37632426 energy(sigma->0) = -444.38901996 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 1960 total energy-change (2. order) :-0.2937894E-02 (-0.2028192E-03) number of electron 325.9999894 magnetization augmentation part 9.1311976 magnetization Broyden mixing: rms(total) = 0.32154E-01 rms(broyden)= 0.32001E-01 rms(prec ) = 0.35325E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1276 2.8881 2.5725 1.4974 1.0193 1.0193 0.9165 0.8618 0.8618 0.3380 0.4361 0.5416 0.5783 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21709.42048475 -Hartree energ DENC = -36420.99003936 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.24960520 PAW double counting = 34913.69291750 -34244.10746735 entropy T*S EENTRO = -0.02074364 eigenvalues EBANDS = -2574.52493701 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.39830570 eV energy without entropy = -444.37756206 energy(sigma->0) = -444.39139116 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 1936 total energy-change (2. order) :-0.3625540E-03 (-0.4508559E-04) number of electron 325.9999895 magnetization augmentation part 9.1409430 magnetization Broyden mixing: rms(total) = 0.10288E-01 rms(broyden)= 0.10161E-01 rms(prec ) = 0.11507E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1838 3.1271 2.5776 1.9809 1.0066 1.0066 1.0176 1.0176 0.8587 0.8587 0.3380 0.4355 0.5448 0.6199 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21709.42048475 -Hartree energ DENC = -36421.34117721 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.25602699 PAW double counting = 34913.90807093 -34244.32448798 entropy T*S EENTRO = -0.01942956 eigenvalues EBANDS = -2574.18003038 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.39866826 eV energy without entropy = -444.37923870 energy(sigma->0) = -444.39219174 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1848 total energy-change (2. order) :-0.2309839E-02 (-0.4225871E-04) number of electron 325.9999895 magnetization augmentation part 9.1448658 magnetization Broyden mixing: rms(total) = 0.43339E-02 rms(broyden)= 0.42492E-02 rms(prec ) = 0.51716E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1746 3.1412 2.3575 2.3575 1.1143 1.1143 1.0556 1.0556 0.8378 0.8378 0.3380 0.4356 0.5425 0.6401 0.6171 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21709.42048475 -Hartree energ DENC = -36421.64918696 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.26210624 PAW double counting = 34909.53206396 -34239.95151984 entropy T*S EENTRO = -0.01914253 eigenvalues EBANDS = -2573.87765794 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.40097810 eV energy without entropy = -444.38183557 energy(sigma->0) = -444.39459726 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 2032 total energy-change (2. order) :-0.1243489E-02 (-0.3173812E-04) number of electron 325.9999895 magnetization augmentation part 9.1477529 magnetization Broyden mixing: rms(total) = 0.45743E-02 rms(broyden)= 0.45263E-02 rms(prec ) = 0.54491E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1964 3.1337 2.3646 2.3646 1.1954 1.1954 1.0054 1.0054 1.0007 1.0007 0.8840 0.8840 0.3380 0.4355 0.5444 0.5936 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21709.42048475 -Hartree energ DENC = -36421.86269970 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.26546073 PAW double counting = 34915.05093657 -34245.47322495 entropy T*S EENTRO = -0.01896644 eigenvalues EBANDS = -2573.66608675 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.40222159 eV energy without entropy = -444.38325515 energy(sigma->0) = -444.39589944 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) :-0.8194276E-03 (-0.1897706E-04) number of electron 325.9999895 magnetization augmentation part 9.1465785 magnetization Broyden mixing: rms(total) = 0.24157E-02 rms(broyden)= 0.24124E-02 rms(prec ) = 0.31321E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2623 3.7547 2.5426 2.5426 1.2791 1.2791 0.9557 0.9557 1.0958 1.0958 0.9588 0.9588 0.8728 0.3380 0.4356 0.5442 0.5872 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21709.42048475 -Hartree energ DENC = -36421.93775837 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.26778186 PAW double counting = 34921.83292494 -34252.25383619 entropy T*S EENTRO = -0.01901542 eigenvalues EBANDS = -2573.59549678 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.40304101 eV energy without entropy = -444.38402559 energy(sigma->0) = -444.39670254 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.1133547E-02 (-0.1834507E-04) number of electron 325.9999895 magnetization augmentation part 9.1457171 magnetization Broyden mixing: rms(total) = 0.19838E-02 rms(broyden)= 0.19727E-02 rms(prec ) = 0.21975E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3403 4.7766 2.8744 2.4654 1.8536 0.9905 0.9905 1.1019 1.1019 1.0631 1.0631 0.8936 0.8936 0.8090 0.3380 0.4356 0.5441 0.5911 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21709.42048475 -Hartree energ DENC = -36422.10500560 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.27016215 PAW double counting = 34923.54228235 -34253.96423099 entropy T*S EENTRO = -0.01908105 eigenvalues EBANDS = -2573.43066038 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.40417456 eV energy without entropy = -444.38509351 energy(sigma->0) = -444.39781421 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1712 total energy-change (2. order) :-0.3494965E-03 (-0.5815305E-05) number of electron 325.9999895 magnetization augmentation part 9.1455423 magnetization Broyden mixing: rms(total) = 0.10493E-02 rms(broyden)= 0.10447E-02 rms(prec ) = 0.11618E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3806 5.5679 2.8269 2.4884 1.8712 1.1424 1.1424 1.0667 1.0667 1.0390 1.0390 0.9431 0.9431 0.9328 0.8729 0.3380 0.4356 0.5442 0.5898 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21709.42048475 -Hartree energ DENC = -36422.15134640 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.26793652 PAW double counting = 34923.19416319 -34253.61651158 entropy T*S EENTRO = -0.01910222 eigenvalues EBANDS = -2573.38202252 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.40452406 eV energy without entropy = -444.38542183 energy(sigma->0) = -444.39815665 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1808 total energy-change (2. order) :-0.1285872E-03 (-0.5734606E-05) number of electron 325.9999895 magnetization augmentation part 9.1461688 magnetization Broyden mixing: rms(total) = 0.14603E-02 rms(broyden)= 0.14584E-02 rms(prec ) = 0.15896E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3536 5.7477 2.9333 2.3420 1.9640 1.1896 1.1896 1.0658 1.0658 0.9880 0.9880 0.9395 0.9395 0.3380 0.4356 0.8539 0.8539 0.5442 0.5900 0.7495 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21709.42048475 -Hartree energ DENC = -36422.16939216 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.26698535 PAW double counting = 34921.33890730 -34251.76084997 entropy T*S EENTRO = -0.01906905 eigenvalues EBANDS = -2573.36359306 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.40465264 eV energy without entropy = -444.38558359 energy(sigma->0) = -444.39829629 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 992 total energy-change (2. order) :-0.3763272E-04 (-0.5657879E-06) number of electron 325.9999895 magnetization augmentation part 9.1460510 magnetization Broyden mixing: rms(total) = 0.10866E-02 rms(broyden)= 0.10862E-02 rms(prec ) = 0.11771E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4175 6.2645 3.0003 2.2818 2.2818 1.4090 1.4090 1.0288 1.0288 1.0106 1.0106 1.1583 1.0067 1.0067 0.3380 0.8661 0.8661 0.8135 0.4356 0.5442 0.5899 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21709.42048475 -Hartree energ DENC = -36422.16409509 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.26638512 PAW double counting = 34920.69729249 -34251.11903190 entropy T*S EENTRO = -0.01908430 eigenvalues EBANDS = -2573.36851555 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.40469028 eV energy without entropy = -444.38560598 energy(sigma->0) = -444.39832884 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) :-0.7818739E-04 (-0.1619607E-05) number of electron 325.9999895 magnetization augmentation part 9.1459426 magnetization Broyden mixing: rms(total) = 0.48507E-03 rms(broyden)= 0.48357E-03 rms(prec ) = 0.53413E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4362 6.7911 3.1047 2.3614 2.3614 1.5262 1.3532 1.3532 1.0482 1.0482 0.9266 0.9266 0.9464 0.9464 0.9331 0.9331 0.8469 0.8469 0.3380 0.4356 0.5442 0.5898 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21709.42048475 -Hartree energ DENC = -36422.17302315 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.26617616 PAW double counting = 34920.42395429 -34250.84519339 entropy T*S EENTRO = -0.01909957 eigenvalues EBANDS = -2573.35994175 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.40476846 eV energy without entropy = -444.38566889 energy(sigma->0) = -444.39840194 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1032 total energy-change (2. order) :-0.2263337E-04 (-0.7074356E-06) number of electron 325.9999895 magnetization augmentation part 9.1458444 magnetization Broyden mixing: rms(total) = 0.37360E-03 rms(broyden)= 0.37178E-03 rms(prec ) = 0.39708E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4284 6.9372 3.1861 2.3979 2.3979 1.7311 1.2996 1.2996 1.0047 1.0047 0.9670 0.9670 0.3380 0.4356 1.0182 1.0182 0.9374 0.9374 0.5442 0.5899 0.8266 0.8266 0.7608 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21709.42048475 -Hartree energ DENC = -36422.18060977 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.26654795 PAW double counting = 34921.13277338 -34251.55406812 entropy T*S EENTRO = -0.01910973 eigenvalues EBANDS = -2573.35268375 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.40479110 eV energy without entropy = -444.38568136 energy(sigma->0) = -444.39842119 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.1147813E-04 (-0.1898433E-06) number of electron 325.9999895 magnetization augmentation part 9.1457929 magnetization Broyden mixing: rms(total) = 0.32400E-03 rms(broyden)= 0.32395E-03 rms(prec ) = 0.34681E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4431 7.1503 3.2118 2.6588 2.3315 1.7090 1.3424 1.3424 1.0556 1.0556 1.0282 1.0282 1.0309 1.0309 0.3380 1.0722 0.4356 0.9030 0.9030 0.5442 0.5898 0.8121 0.8121 0.8059 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21709.42048475 -Hartree energ DENC = -36422.18807094 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.26690193 PAW double counting = 34921.47903752 -34251.90042539 entropy T*S EENTRO = -0.01910744 eigenvalues EBANDS = -2573.34549720 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.40480258 eV energy without entropy = -444.38569513 energy(sigma->0) = -444.39843343 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 1000 total energy-change (2. order) :-0.1148385E-04 (-0.1224519E-06) number of electron 325.9999895 magnetization augmentation part 9.1457329 magnetization Broyden mixing: rms(total) = 0.13140E-03 rms(broyden)= 0.13061E-03 rms(prec ) = 0.14836E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4300 7.1957 3.2834 2.5544 2.2922 1.4750 1.4750 1.7011 1.0642 1.0642 0.9786 0.9786 1.1711 0.3380 1.0169 1.0169 0.4356 0.9128 0.9128 0.8798 0.8798 0.5442 0.5898 0.7799 0.7799 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21709.42048475 -Hartree energ DENC = -36422.18726472 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.26688260 PAW double counting = 34921.48040785 -34251.90183505 entropy T*S EENTRO = -0.01911183 eigenvalues EBANDS = -2573.34625187 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.40481406 eV energy without entropy = -444.38570223 energy(sigma->0) = -444.39844345 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.7476388E-05 (-0.1865408E-06) number of electron 325.9999895 magnetization augmentation part 9.1457329 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21709.42048475 -Hartree energ DENC = -36422.18815282 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.26684590 PAW double counting = 34921.43869357 -34251.86022247 entropy T*S EENTRO = -0.01911102 eigenvalues EBANDS = -2573.34523365 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.40482154 eV energy without entropy = -444.38571052 energy(sigma->0) = -444.39845120 -------------------------------------------------------------------------------------------------------- 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 -89.5995 2 -89.6503 3 -89.6013 4 -89.6170 5 -89.7424 6 -89.7660 7 -89.4847 8 -89.9451 9 -89.4913 10 -89.9371 11 -90.5495 12 -89.5766 13 -89.6170 14 -89.5769 15 -89.6520 16 -89.7383 17 -89.7306 18 -89.5867 19 -89.9354 20 -89.5834 21 -89.9438 22 -89.5981 23 -89.6589 24 -89.5987 25 -89.6127 26 -89.8948 27 -89.7156 28 -89.4598 29 -89.9469 30 -89.4648 31 -89.9375 32 -89.5800 33 -89.6150 34 -89.5813 35 -89.6624 36 -89.6921 37 -89.8799 38 -89.6178 39 -89.9352 40 -89.6198 41 -89.9453 42 -90.5505 43 -76.5925 44 -76.6072 45 -76.7381 46 -76.7434 47 -76.5321 48 -76.3890 49 -76.7422 50 -76.7386 51 -76.3494 52 -76.5492 53 -76.7363 54 -76.7401 55 -76.5716 56 -76.5964 57 -76.7418 58 -76.7370 59 -39.8311 60 -40.0444 61 -40.0784 62 -39.7679 63 -40.1239 64 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-.584E+01 0.257E-03 0.321E-04 0.356E-03 0.192E+03 -.700E+03 -.188E+03 -.203E+03 0.705E+03 0.198E+03 0.113E+02 -.577E+01 -.106E+02 0.119E-02 -.478E-04 -.372E-03 -.202E+03 -.680E+03 0.204E+03 0.214E+03 0.683E+03 -.215E+03 -.115E+02 -.283E+01 0.106E+02 -.806E-03 -.188E-03 0.864E-03 ----------------------------------------------------------------------------------------------- -.745E+02 0.787E+00 -.362E+00 0.000E+00 0.125E-11 -.568E-13 0.744E+02 -.848E+00 0.338E+00 0.377E-02 0.127E-01 0.800E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.49695 7.76648 0.68704 -0.001598 0.000094 0.005138 6.49884 9.75100 4.82007 -0.003167 0.003763 -0.009103 0.74845 7.76727 2.09415 -0.000065 -0.001748 -0.004820 0.75087 9.69777 3.44690 -0.001024 -0.003043 0.006908 6.54158 13.69481 4.71291 -0.014911 -0.063976 -0.040635 0.79158 13.60258 3.34416 0.011648 0.017415 0.039433 6.50711 11.59727 0.70539 0.007510 0.007550 -0.009056 6.46912 5.79575 4.79002 0.002231 0.000586 -0.007454 0.75924 11.60234 2.09259 0.004757 0.008059 -0.001318 0.72221 5.77943 3.40540 0.000045 0.001407 0.006323 2.65235 16.65105 5.64546 0.071573 0.064751 0.078607 6.49585 7.78312 6.11442 0.001436 -0.003361 0.005170 6.50638 9.70077 10.17625 0.002608 -0.007085 -0.008374 0.74917 7.78484 7.51194 0.000801 -0.005363 -0.008764 0.75798 9.75738 8.79918 -0.000401 0.000301 0.018076 6.50651 13.59153 10.28631 0.035705 0.018720 -0.063279 0.74985 13.69620 8.91373 0.030045 -0.355077 0.179327 6.51140 11.74754 6.09999 0.002803 0.009081 0.006251 6.46876 5.77672 10.21711 0.002058 0.002355 -0.006897 0.75591 11.74898 7.51144 -0.000300 0.054336 0.030420 0.72145 5.79642 8.83216 0.002158 -0.002240 0.007206 2.66366 7.76539 0.68728 -0.000086 -0.002270 0.003621 2.66975 9.74500 4.81629 0.001690 0.016201 -0.008316 4.58011 7.76380 2.09177 0.003515 -0.001835 -0.004265 4.58619 9.69400 3.44304 -0.000764 -0.006543 0.009380 2.72386 13.65802 4.69836 0.013993 -0.077604 -0.049817 4.63878 13.59666 3.32859 -0.019479 0.019350 0.034384 2.67239 11.59530 0.71034 -0.000973 0.003085 -0.001322 2.63886 5.79329 4.78955 0.001961 0.001286 -0.007754 4.59403 11.59689 2.08680 0.001814 -0.001625 -0.011624 4.55415 5.77597 3.40278 0.001694 0.003128 0.006060 2.66527 7.77987 6.11475 0.002983 -0.000434 0.005207 2.67016 9.70028 10.17878 -0.001079 -0.003380 -0.007472 4.58093 7.78486 7.51335 0.000789 -0.000759 -0.004686 4.58828 9.75526 8.80579 0.000388 0.006832 0.012082 2.66295 13.58771 10.29566 -0.037327 -0.007878 -0.033139 4.57346 13.65678 8.93195 -0.013467 -0.140329 0.067563 2.67596 11.73220 6.10952 -0.009202 0.044693 -0.003360 2.63600 5.77564 10.21790 0.003089 0.001985 -0.005175 4.59499 11.74133 7.50697 0.000365 0.017113 0.011088 4.55249 5.79611 8.83363 0.000070 -0.000694 0.006642 4.63442 16.66955 8.03178 -0.239186 0.073340 -0.139101 2.79136 15.03275 5.61447 -0.042994 -0.109457 0.003336 0.85403 14.93003 2.30722 0.014152 0.001789 0.014565 2.55447 4.49859 5.86936 -0.002639 0.001192 -0.001484 0.63735 4.47142 2.34129 -0.002444 0.000717 0.002110 2.76406 14.90592 0.49869 0.029991 0.013771 -0.000434 0.86482 15.09075 8.04823 -0.531848 0.764407 -0.211606 2.55284 4.46830 0.44546 -0.002484 0.000386 -0.002671 0.63889 4.50463 7.74866 -0.002850 -0.001681 -0.000167 6.45662 15.08889 5.60376 -0.016076 0.017158 0.035400 4.70194 14.91061 2.27903 0.021784 -0.003261 0.017369 6.38589 4.50259 5.87172 -0.003141 0.000067 -0.002848 4.47040 4.46711 2.33962 -0.002924 0.002279 0.003552 6.60617 14.91915 0.48086 0.008406 0.018147 -0.002469 4.52938 15.04851 8.04835 0.031886 -0.014399 -0.019758 6.38635 4.46988 0.44534 -0.003041 0.001220 -0.003567 4.46981 4.50526 7.74911 -0.002420 -0.000216 0.001807 0.09040 15.02045 1.65375 -0.017754 0.000018 -0.008619 7.14646 4.42010 6.52406 0.006582 -0.003344 0.002211 1.39596 4.38373 1.68933 0.006255 -0.002521 -0.005259 2.00197 15.02165 1.14914 -0.015582 0.004181 0.014856 0.12365 15.75187 8.01150 0.481540 -0.465261 0.050139 7.14395 4.38530 1.09924 0.006020 -0.001854 0.001364 1.39980 4.42034 7.09727 0.006245 -0.003460 -0.003687 7.20187 15.72248 5.62129 0.016405 0.031162 -0.022464 3.92745 15.01363 1.63873 -0.019331 0.003207 -0.000371 3.31429 4.41587 6.52225 0.007904 -0.001528 0.002538 5.22821 4.38094 1.68629 0.005421 -0.000544 -0.001157 5.84039 15.02054 1.13340 -0.026333 0.020403 0.027667 3.31165 4.38148 1.09750 0.005037 -0.001362 0.002844 5.23086 4.42244 7.09751 0.006983 -0.004068 -0.003490 3.51117 18.36524 6.93751 0.004222 0.108661 0.006156 3.60878 17.33283 6.85940 -0.010551 -0.158796 0.095138 6.19140 17.02414 7.81587 0.119488 0.002903 0.018193 3.00229 17.22017 4.19629 -0.031927 0.038783 -0.020548 4.30438 17.24931 9.48249 0.029867 -0.000525 0.001871 1.07984 16.98570 5.83077 0.030185 -0.010710 -0.065460 3.22493 20.09211 7.24167 0.163317 0.003105 -0.159932 4.43776 20.14865 6.12685 -0.132050 0.059248 0.131719 ----------------------------------------------------------------------------------- total drift: -0.038564 -0.048005 -0.023065 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -444.4048215362 eV energy without entropy= -444.3857105152 energy(sigma->0) = -444.39845120 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.926 0.057 1.707 2 0.724 0.925 0.061 1.709 3 0.724 0.926 0.057 1.707 4 0.723 0.932 0.062 1.717 5 0.705 0.926 0.163 1.794 6 0.709 0.927 0.151 1.787 7 0.725 0.939 0.059 1.724 8 0.706 0.915 0.148 1.770 9 0.725 0.939 0.059 1.723 10 0.706 0.917 0.148 1.772 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 1.716 14 0.725 0.926 0.057 1.708 15 0.723 0.924 0.061 1.708 16 0.709 0.929 0.151 1.789 17 0.705 0.928 0.168 1.800 18 0.725 0.919 0.055 1.700 19 0.706 0.917 0.148 1.772 20 0.726 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 1.707 25 0.723 0.932 0.062 1.717 26 0.704 0.917 0.165 1.785 27 0.709 0.928 0.152 1.789 28 0.725 0.941 0.059 1.726 29 0.706 0.915 0.148 1.770 30 0.725 0.941 0.059 1.726 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 0.060 1.707 36 0.710 0.929 0.152 1.791 37 0.704 0.919 0.167 1.790 38 0.724 0.920 0.056 1.700 39 0.706 0.918 0.148 1.772 40 0.724 0.920 0.056 1.699 41 0.706 0.916 0.148 1.770 42 0.627 0.955 0.486 2.069 43 1.236 2.977 0.005 4.218 44 1.247 2.935 0.009 4.191 45 1.247 2.932 0.009 4.188 46 1.247 2.932 0.009 4.188 47 1.247 2.936 0.009 4.192 48 1.245 2.938 0.010 4.192 49 1.247 2.932 0.009 4.188 50 1.247 2.932 0.009 4.188 51 1.245 2.942 0.010 4.196 52 1.247 2.936 0.009 4.192 53 1.247 2.932 0.009 4.188 54 1.247 2.931 0.009 4.188 55 1.248 2.934 0.009 4.191 56 1.235 2.979 0.005 4.220 57 1.247 2.932 0.009 4.188 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 0.144 63 0.142 0.005 0.000 0.148 64 0.139 0.006 0.000 0.145 65 0.139 0.006 0.000 0.145 66 0.147 0.006 0.000 0.153 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 0.137 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 0.145 0.004 0.000 0.150 74 0.959 2.263 0.008 3.230 75 1.472 3.755 0.005 5.232 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 5.230 79 1.503 3.555 0.003 5.062 80 1.505 3.544 0.003 5.052 -------------------------------------------------- tot 61.82 110.40 5.01 177.23 total amount of memory used by VASP MPI-rank0 810237. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9222. 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): 813.949 User time (sec): 812.101 System time (sec): 1.848 Elapsed time (sec): 814.159 Maximum memory used (kb): 1582736. Average memory used (kb): N/A Minor page faults: 180833 Major page faults: 0 Voluntary context switches: 9648