vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.19 23:24:12 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 0.73 0.32 0.75 0.72 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE F 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE F 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06 0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06 1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06 1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 2 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE F 08Apr2002 : energy of atom 5 EATOM= -659.6475 kinetic energy error for atom= 0.1978 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.849 0.308 0.063- 13 2.36 3 2.37 24 2.38 19 2.39 2 0.850 0.385 0.444- 25 2.35 4 2.35 12 2.35 18 2.37 3 0.099 0.308 0.193- 4 2.36 22 2.37 1 2.37 10 2.38 4 0.099 0.384 0.319- 9 2.34 2 2.35 23 2.35 3 2.36 5 0.857 0.540 0.437- 51 1.68 6 2.35 27 2.35 18 2.37 6 0.102 0.537 0.307- 44 1.69 26 2.35 9 2.35 5 2.35 7 0.851 0.459 0.064- 13 2.34 30 2.35 9 2.35 16 2.37 8 0.845 0.230 0.442- 53 1.69 10 2.36 31 2.36 12 2.39 9 0.099 0.458 0.192- 4 2.34 6 2.35 28 2.35 7 2.35 10 0.095 0.229 0.314- 46 1.69 29 2.36 8 2.36 3 2.38 11 0.319 0.656 0.522- 76 1.59 43 1.59 78 1.60 74 1.76 12 0.850 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39 13 0.850 0.384 0.938- 7 2.34 15 2.35 35 2.35 1 2.36 14 0.100 0.309 0.694- 15 2.36 32 2.37 12 2.37 21 2.39 15 0.100 0.388 0.812- 13 2.35 33 2.35 14 2.36 20 2.37 16 0.852 0.538 0.948- 55 1.69 17 2.34 37 2.35 7 2.37 17 0.108 0.541 0.829- 48 1.67 36 2.34 16 2.34 20 2.40 18 0.851 0.463 0.564- 20 2.37 40 2.37 2 2.37 5 2.37 19 0.846 0.229 0.942- 57 1.69 21 2.36 41 2.36 1 2.39 20 0.100 0.466 0.694- 38 2.37 18 2.37 15 2.37 17 2.40 21 0.096 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.39 22 0.349 0.308 0.063- 33 2.36 3 2.37 24 2.37 39 2.38 23 0.349 0.385 0.444- 4 2.35 25 2.35 32 2.35 38 2.37 24 0.599 0.308 0.193- 25 2.36 22 2.37 1 2.38 31 2.39 25 0.600 0.384 0.319- 30 2.34 2 2.35 23 2.35 24 2.36 26 0.354 0.538 0.430- 43 1.68 6 2.35 27 2.35 38 2.39 27 0.609 0.538 0.309- 52 1.69 26 2.35 5 2.35 30 2.37 28 0.352 0.458 0.069- 33 2.34 36 2.34 30 2.35 9 2.35 29 0.345 0.230 0.442- 45 1.69 10 2.36 31 2.36 32 2.39 30 0.604 0.459 0.192- 25 2.34 28 2.35 7 2.35 27 2.37 31 0.595 0.229 0.314- 54 1.69 29 2.36 8 2.36 24 2.39 32 0.349 0.308 0.565- 23 2.35 34 2.37 14 2.37 29 2.39 33 0.349 0.384 0.939- 28 2.34 35 2.35 15 2.35 22 2.36 34 0.599 0.308 0.693- 35 2.36 32 2.37 12 2.37 41 2.39 35 0.599 0.386 0.813- 13 2.35 33 2.35 34 2.36 40 2.37 36 0.355 0.536 0.954- 47 1.69 17 2.34 28 2.34 37 2.35 37 0.600 0.539 0.824- 56 1.68 36 2.35 16 2.35 40 2.38 38 0.349 0.463 0.565- 40 2.37 20 2.37 23 2.37 26 2.39 39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38 40 0.600 0.464 0.692- 38 2.37 18 2.37 35 2.37 37 2.38 41 0.595 0.230 0.815- 58 1.69 39 2.36 19 2.36 34 2.39 42 0.600 0.659 0.738- 77 1.59 75 1.59 56 1.60 74 1.77 43 0.347 0.594 0.514- 11 1.59 26 1.68 44 0.110 0.590 0.212- 59 1.01 6 1.69 45 0.335 0.178 0.541- 68 1.00 29 1.69 46 0.084 0.177 0.216- 61 1.00 10 1.69 47 0.366 0.589 0.048- 62 1.01 36 1.69 48 0.141 0.600 0.762- 63 0.97 17 1.67 49 0.335 0.177 0.041- 71 1.00 39 1.69 50 0.085 0.179 0.714- 65 1.01 21 1.69 51 0.858 0.591 0.534- 66 0.98 5 1.68 52 0.614 0.591 0.214- 67 1.01 27 1.69 53 0.835 0.178 0.541- 60 1.01 8 1.69 54 0.585 0.178 0.216- 69 1.00 31 1.69 55 0.860 0.591 0.044- 70 1.01 16 1.69 56 0.592 0.596 0.743- 42 1.60 37 1.68 57 0.835 0.177 0.041- 64 1.00 19 1.69 58 0.585 0.179 0.715- 72 1.01 41 1.69 59 0.011 0.593 0.151- 44 1.01 60 0.934 0.175 0.601- 53 1.01 61 0.183 0.174 0.156- 46 1.00 62 0.264 0.594 0.106- 47 1.01 63 0.042 0.619 0.726- 48 0.97 64 0.933 0.174 0.101- 57 1.00 65 0.184 0.176 0.654- 50 1.01 66 0.931 0.622 0.514- 51 0.98 67 0.513 0.594 0.153- 52 1.01 68 0.434 0.175 0.601- 45 1.00 69 0.684 0.174 0.156- 54 1.00 70 0.761 0.594 0.105- 55 1.01 71 0.433 0.174 0.101- 49 1.00 72 0.684 0.175 0.654- 58 1.01 73 0.429 0.756 0.657- 79 0.96 74 0.482 0.686 0.613- 80 1.45 11 1.76 42 1.77 75 0.794 0.679 0.717- 42 1.59 76 0.323 0.683 0.390- 11 1.59 77 0.526 0.684 0.862- 42 1.59 78 0.128 0.669 0.575- 11 1.60 79 0.425 0.794 0.669- 73 0.96 80 0.614 0.696 0.521- 74 1.45 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) 0.849343780 0.307847940 0.063425440 0.849686370 0.385125640 0.444443620 0.099380870 0.307630130 0.192713440 0.099177690 0.383638400 0.318756610 0.856549200 0.539621430 0.436985560 0.102104590 0.537005980 0.307212840 0.851308190 0.459289420 0.063694690 0.845462960 0.229845990 0.442046500 0.099102010 0.458459400 0.191852320 0.095337080 0.229209870 0.314178230 0.319217440 0.655954430 0.522181410 0.849713500 0.308008330 0.565405800 0.850368980 0.384242880 0.937963480 0.099782230 0.309267510 0.693711890 0.100059490 0.387520160 0.812301460 0.852378440 0.538467700 0.947553020 0.107819130 0.541498240 0.828632900 0.851030970 0.463348470 0.564130980 0.845552940 0.229166220 0.942435360 0.099709890 0.466287950 0.693550340 0.095765350 0.230340440 0.814973650 0.349244650 0.307617450 0.063412000 0.349459290 0.385461150 0.443800220 0.599176940 0.308011860 0.192906940 0.600200980 0.384160810 0.318869750 0.353856570 0.538057500 0.430293330 0.608521810 0.538081030 0.308968740 0.352256960 0.457786670 0.069330940 0.345267300 0.229978060 0.441875190 0.604258590 0.459043570 0.192399460 0.595374110 0.229433510 0.314239400 0.348920070 0.308259640 0.564637290 0.349381270 0.384087190 0.938872820 0.598883850 0.308424920 0.692912940 0.599486260 0.386163530 0.813163480 0.355211640 0.535998780 0.953865690 0.600244810 0.539307530 0.824262960 0.348892870 0.463333930 0.564706510 0.345575270 0.229070720 0.942579420 0.600055110 0.464180910 0.691568650 0.595398390 0.229817470 0.814892520 0.599639380 0.658724660 0.738448790 0.346741590 0.593788240 0.514287410 0.110056870 0.590065330 0.212430200 0.334774780 0.178463630 0.540719370 0.084485360 0.177364010 0.216212930 0.365698530 0.589142840 0.048000170 0.141108660 0.600069610 0.761972850 0.334590400 0.177389310 0.040923970 0.084822930 0.179417030 0.714469880 0.858378280 0.591321690 0.533633090 0.613633810 0.591037750 0.214072890 0.834603650 0.178325500 0.540906630 0.584790730 0.177648410 0.216068960 0.859827380 0.590751670 0.044377880 0.591594670 0.595777530 0.742845830 0.834688180 0.177431360 0.040694990 0.584800450 0.178756900 0.714755460 0.011466630 0.593305010 0.151013050 0.933601490 0.175311450 0.601333630 0.183254780 0.173953480 0.155850140 0.263972420 0.593945930 0.105874150 0.042420430 0.618567240 0.725584890 0.933474370 0.174049550 0.101067540 0.184095860 0.175897280 0.654392890 0.930519300 0.622036340 0.513732550 0.513423690 0.593806850 0.153265370 0.433861280 0.175087610 0.600918880 0.683584810 0.174286780 0.155692370 0.760784230 0.594264200 0.105465970 0.433410650 0.174115480 0.101301760 0.683934570 0.175491130 0.654471650 0.428604520 0.756364900 0.657350550 0.481955560 0.686000780 0.613121890 0.794239620 0.678759070 0.717481160 0.322511280 0.682501140 0.389726410 0.525948010 0.684372080 0.861615980 0.128401000 0.668848490 0.574731500 0.425456280 0.793921690 0.669226930 0.614368450 0.696019590 0.520502880 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) 0.84934378 0.30784794 0.06342544 0.84968637 0.38512564 0.44444362 0.09938087 0.30763013 0.19271344 0.09917769 0.38363840 0.31875661 0.85654920 0.53962143 0.43698556 0.10210459 0.53700598 0.30721284 0.85130819 0.45928942 0.06369469 0.84546296 0.22984599 0.44204650 0.09910201 0.45845940 0.19185232 0.09533708 0.22920987 0.31417823 0.31921744 0.65595443 0.52218141 0.84971350 0.30800833 0.56540580 0.85036898 0.38424288 0.93796348 0.09978223 0.30926751 0.69371189 0.10005949 0.38752016 0.81230146 0.85237844 0.53846770 0.94755302 0.10781913 0.54149824 0.82863290 0.85103097 0.46334847 0.56413098 0.84555294 0.22916622 0.94243536 0.09970989 0.46628795 0.69355034 0.09576535 0.23034044 0.81497365 0.34924465 0.30761745 0.06341200 0.34945929 0.38546115 0.44380022 0.59917694 0.30801186 0.19290694 0.60020098 0.38416081 0.31886975 0.35385657 0.53805750 0.43029333 0.60852181 0.53808103 0.30896874 0.35225696 0.45778667 0.06933094 0.34526730 0.22997806 0.44187519 0.60425859 0.45904357 0.19239946 0.59537411 0.22943351 0.31423940 0.34892007 0.30825964 0.56463729 0.34938127 0.38408719 0.93887282 0.59888385 0.30842492 0.69291294 0.59948626 0.38616353 0.81316348 0.35521164 0.53599878 0.95386569 0.60024481 0.53930753 0.82426296 0.34889287 0.46333393 0.56470651 0.34557527 0.22907072 0.94257942 0.60005511 0.46418091 0.69156865 0.59539839 0.22981747 0.81489252 0.59963938 0.65872466 0.73844879 0.34674159 0.59378824 0.51428741 0.11005687 0.59006533 0.21243020 0.33477478 0.17846363 0.54071937 0.08448536 0.17736401 0.21621293 0.36569853 0.58914284 0.04800017 0.14110866 0.60006961 0.76197285 0.33459040 0.17738931 0.04092397 0.08482293 0.17941703 0.71446988 0.85837828 0.59132169 0.53363309 0.61363381 0.59103775 0.21407289 0.83460365 0.17832550 0.54090663 0.58479073 0.17764841 0.21606896 0.85982738 0.59075167 0.04437788 0.59159467 0.59577753 0.74284583 0.83468818 0.17743136 0.04069499 0.58480045 0.17875690 0.71475546 0.01146663 0.59330501 0.15101305 0.93360149 0.17531145 0.60133363 0.18325478 0.17395348 0.15585014 0.26397242 0.59394593 0.10587415 0.04242043 0.61856724 0.72558489 0.93347437 0.17404955 0.10106754 0.18409586 0.17589728 0.65439289 0.93051930 0.62203634 0.51373255 0.51342369 0.59380685 0.15326537 0.43386128 0.17508761 0.60091888 0.68358481 0.17428678 0.15569237 0.76078423 0.59426420 0.10546597 0.43341065 0.17411548 0.10130176 0.68393457 0.17549113 0.65447165 0.42860452 0.75636490 0.65735055 0.48195556 0.68600078 0.61312189 0.79423962 0.67875907 0.71748116 0.32251128 0.68250114 0.38972641 0.52594801 0.68437208 0.86161598 0.12840100 0.66884849 0.57473150 0.42545628 0.79392169 0.66922693 0.61436845 0.69601959 0.52050288 position of ions in cartesian coordinates (Angst): 6.50860632 7.79661850 0.68735798 6.51123162 9.75376898 4.81655107 0.76156554 7.79110220 2.08848565 0.76000856 9.71610285 3.45444826 6.56382217 13.66656026 4.73572613 0.78243768 13.60032085 3.32934542 6.52365979 11.63205571 0.69027592 6.47886721 5.82112551 4.79057285 0.75942861 11.61103446 2.07915347 0.73057758 5.80501501 3.40483116 2.44619516 16.61283309 5.65901571 6.51143952 7.80068057 6.12744966 6.51646253 9.73141203 10.16495410 0.76464121 7.83257081 7.51793612 0.76676588 9.81441308 8.80312212 6.53186122 13.63734066 10.26887844 0.82622878 13.71409273 8.98011018 6.52153543 11.73485602 6.11363410 6.47955673 5.80390952 10.21341703 0.76408686 11.80930188 7.51618536 0.73385945 5.83364805 8.83208134 2.67629668 7.79078106 0.68721233 2.67794149 9.76226618 4.80957837 4.59155281 7.80076997 2.09058266 4.59940013 9.72933351 3.45567439 2.71163828 13.62695186 4.66320069 4.66316348 13.62754778 3.34837457 2.69938031 11.59399676 0.75135742 2.64581785 5.82447034 4.78871632 4.63049400 11.62582926 2.08508297 4.56241134 5.81067896 3.40549408 2.67380939 7.80704529 6.11912112 2.67734361 9.72746899 10.17480886 4.58930683 7.81123121 7.50927769 4.59392316 9.78005479 8.81246406 2.72202232 13.57481230 10.33729049 4.59973600 13.65861037 8.93275201 2.67360095 11.73448778 6.11987127 2.64817785 5.80149087 10.21497825 4.59828231 11.75593856 7.49470927 4.56259740 5.82040321 8.83120211 4.59509653 16.68299248 8.00276153 2.65711548 15.03839972 5.57346638 0.84337680 14.94411256 2.30216131 2.56541262 4.51980559 5.85991640 0.64741976 4.49195639 2.34315574 2.80238441 14.92074939 0.52019032 1.08132977 15.19748296 8.25769789 2.56399969 4.49259714 0.44350370 0.65000659 4.54395159 7.74289585 6.57783860 14.97593139 5.78312054 4.70233725 14.96874026 2.31996357 6.39565123 4.51630728 5.86194579 4.48130984 4.49915916 2.34159550 6.58894320 14.96149494 0.48093462 4.53344912 15.08878088 8.05041340 6.39629899 4.49366211 0.44102219 4.48138433 4.52723300 7.74599076 0.08786993 15.02616134 1.63656769 7.15428158 4.43997284 6.51680890 1.40429970 4.40558063 1.68898849 2.02284705 15.04239341 1.14738569 0.32507200 15.66595763 7.86335211 7.15330744 4.40801371 1.09529521 1.41074498 4.45480969 7.09182589 7.13066245 15.75381675 5.56745321 3.93441708 15.03887104 1.66097666 3.32472237 4.43430383 6.51231414 5.23837876 4.41402185 1.68727869 5.82996563 15.05045398 1.14296214 3.32126915 4.40968347 1.09783351 5.24105900 4.44452346 7.09267943 3.28443930 19.15584873 7.12387882 3.69327365 17.37379295 6.64456133 6.08633763 17.19038796 7.77552988 2.47143619 17.28516037 4.22356643 4.03039220 17.33254417 9.33755640 0.98394970 16.93939063 6.22851470 3.26031402 20.10701951 7.25258624 4.70796687 17.62753134 5.64082504 -------------------------------------------------------------------------------------------------------- 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 810213. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9198. 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 2353 Maximum index for augmentation-charges 4211 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.138 Maximum number of real-space cells 4x 2x 3 Maximum number of reciprocal cells 2x 5x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.2102675E+04 (-0.1160633E+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 = 23504.37526087 -Hartree energ DENC = -37677.40736253 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.54355018 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02180570 eigenvalues EBANDS = -534.90225662 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2102.67473908 eV energy without entropy = 2102.69654478 energy(sigma->0) = 2102.68200765 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2136 total energy-change (2. order) :-0.2241424E+04 (-0.2151656E+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 = 23504.37526087 -Hartree energ DENC = -37677.40736253 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.54355018 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00614516 eigenvalues EBANDS = -2776.35380642 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -138.74885985 eV energy without entropy = -138.75500501 energy(sigma->0) = -138.75090824 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) :-0.3237495E+03 (-0.3205356E+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 = 23504.37526087 -Hartree energ DENC = -37677.40736253 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.54355018 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00333154 eigenvalues EBANDS = -3100.10044328 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -462.49831033 eV energy without entropy = -462.50164187 energy(sigma->0) = -462.49942084 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1960 total energy-change (2. order) :-0.1248415E+02 (-0.1242776E+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 = 23504.37526087 -Hartree energ DENC = -37677.40736253 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.54355018 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00347418 eigenvalues EBANDS = -3112.58473599 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -474.98246041 eV energy without entropy = -474.98593458 energy(sigma->0) = -474.98361847 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2128 total energy-change (2. order) :-0.4476916E+00 (-0.4471959E+00) number of electron 326.0000069 magnetization augmentation part 11.8336972 magnetization Broyden mixing: rms(total) = 0.42254E+01 rms(broyden)= 0.42212E+01 rms(prec ) = 0.43792E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23504.37526087 -Hartree energ DENC = -37677.40736253 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.54355018 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00348091 eigenvalues EBANDS = -3113.03243435 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -475.43015204 eV energy without entropy = -475.43363295 energy(sigma->0) = -475.43131234 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.2934720E+02 (-0.1260337E+02) number of electron 326.0000059 magnetization augmentation part 9.4987294 magnetization Broyden mixing: rms(total) = 0.24912E+01 rms(broyden)= 0.24903E+01 rms(prec ) = 0.25177E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0717 1.0717 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23504.37526087 -Hartree energ DENC = -38071.38721179 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.44951656 PAW double counting = 19935.16669511 -19265.74457671 entropy T*S EENTRO = 0.00393195 eigenvalues EBANDS = -2708.82843964 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.08294944 eV energy without entropy = -446.08688139 energy(sigma->0) = -446.08426009 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1768 total energy-change (2. order) :-0.1540467E+00 (-0.1582425E+01) number of electron 326.0000060 magnetization augmentation part 8.9395270 magnetization Broyden mixing: rms(total) = 0.10508E+01 rms(broyden)= 0.10506E+01 rms(prec ) = 0.10757E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1967 1.1967 1.1967 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23504.37526087 -Hartree energ DENC = -38140.71377057 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.34761732 PAW double counting = 28358.48879195 -27689.14548228 entropy T*S EENTRO = 0.00334418 eigenvalues EBANDS = -2645.47463183 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.23699615 eV energy without entropy = -446.24034033 energy(sigma->0) = -446.23811087 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 2104 total energy-change (2. order) : 0.5031710E+00 (-0.1805338E+00) number of electron 326.0000060 magnetization augmentation part 9.1601908 magnetization Broyden mixing: rms(total) = 0.45040E+00 rms(broyden)= 0.45036E+00 rms(prec ) = 0.46374E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4754 1.0399 1.0399 2.3464 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23504.37526087 -Hartree energ DENC = -38156.19668246 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.29037964 PAW double counting = 31720.02353766 -31050.45575746 entropy T*S EENTRO = 0.00319528 eigenvalues EBANDS = -2631.65563285 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.73382512 eV energy without entropy = -445.73702040 energy(sigma->0) = -445.73489021 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) : 0.5014287E-01 (-0.5177129E-01) number of electron 326.0000060 magnetization augmentation part 9.2183384 magnetization Broyden mixing: rms(total) = 0.84625E-01 rms(broyden)= 0.84593E-01 rms(prec ) = 0.89863E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4374 2.4999 1.0951 1.0951 1.0596 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23504.37526087 -Hartree energ DENC = -38203.85943915 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.45695630 PAW double counting = 34802.91940926 -34133.56810981 entropy T*S EENTRO = 0.00321903 eigenvalues EBANDS = -2587.89285296 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.68368226 eV energy without entropy = -445.68690129 energy(sigma->0) = -445.68475527 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 1976 total energy-change (2. order) :-0.8814778E-02 (-0.1278017E-01) number of electron 326.0000060 magnetization augmentation part 9.1755486 magnetization Broyden mixing: rms(total) = 0.50236E-01 rms(broyden)= 0.50192E-01 rms(prec ) = 0.53806E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4600 2.3878 1.7548 0.9961 1.0807 1.0807 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23504.37526087 -Hartree energ DENC = -38214.92250515 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.20365867 PAW double counting = 35180.44433444 -34511.04619932 entropy T*S EENTRO = 0.00321083 eigenvalues EBANDS = -2577.63213158 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.69249704 eV energy without entropy = -445.69570787 energy(sigma->0) = -445.69356731 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 2088 total energy-change (2. order) :-0.4243044E-02 (-0.2007078E-02) number of electron 326.0000060 magnetization augmentation part 9.1901129 magnetization Broyden mixing: rms(total) = 0.18179E-01 rms(broyden)= 0.18164E-01 rms(prec ) = 0.21805E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4516 2.5325 1.9790 1.1248 0.9694 1.0519 1.0519 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23504.37526087 -Hartree energ DENC = -38213.98369844 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.06847837 PAW double counting = 35026.85051257 -34357.33052257 entropy T*S EENTRO = 0.00319597 eigenvalues EBANDS = -2578.56184106 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.69674008 eV energy without entropy = -445.69993605 energy(sigma->0) = -445.69780540 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) :-0.2430133E-02 (-0.5725484E-03) number of electron 326.0000060 magnetization augmentation part 9.1927757 magnetization Broyden mixing: rms(total) = 0.11330E-01 rms(broyden)= 0.11326E-01 rms(prec ) = 0.14400E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5004 2.7791 2.4424 0.9473 1.1131 1.1131 1.0539 1.0539 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23504.37526087 -Hartree energ DENC = -38216.93115384 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.24388120 PAW double counting = 35032.97438522 -34363.45494815 entropy T*S EENTRO = 0.00319464 eigenvalues EBANDS = -2575.79166435 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.69917021 eV energy without entropy = -445.70236485 energy(sigma->0) = -445.70023509 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 2000 total energy-change (2. order) :-0.2384807E-02 (-0.3370437E-03) number of electron 326.0000060 magnetization augmentation part 9.1861119 magnetization Broyden mixing: rms(total) = 0.68011E-02 rms(broyden)= 0.67937E-02 rms(prec ) = 0.90035E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4137 2.6873 2.2996 1.0550 1.0550 1.1036 1.1036 1.0029 1.0029 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23504.37526087 -Hartree energ DENC = -38219.09626616 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.35049862 PAW double counting = 35019.06703822 -34349.54231096 entropy T*S EENTRO = 0.00319033 eigenvalues EBANDS = -2573.74084014 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.70155502 eV energy without entropy = -445.70474535 energy(sigma->0) = -445.70261846 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) :-0.8452657E-03 (-0.5659657E-04) number of electron 326.0000060 magnetization augmentation part 9.1888224 magnetization Broyden mixing: rms(total) = 0.48927E-02 rms(broyden)= 0.48905E-02 rms(prec ) = 0.71927E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4040 2.7913 2.2018 1.6317 1.1158 1.1158 1.0097 1.0097 0.9758 0.7843 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23504.37526087 -Hartree energ DENC = -38218.96747835 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.34165425 PAW double counting = 35012.20576995 -34342.68275227 entropy T*S EENTRO = 0.00319045 eigenvalues EBANDS = -2573.85991939 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.70240029 eV energy without entropy = -445.70559074 energy(sigma->0) = -445.70346377 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 1912 total energy-change (2. order) :-0.1883136E-02 (-0.4168376E-04) number of electron 326.0000060 magnetization augmentation part 9.1885699 magnetization Broyden mixing: rms(total) = 0.29342E-02 rms(broyden)= 0.29320E-02 rms(prec ) = 0.47730E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5023 3.3859 2.3997 2.2656 1.0074 1.0074 1.0723 1.0723 1.1572 0.8733 0.7821 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23504.37526087 -Hartree energ DENC = -38219.56382335 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.37160184 PAW double counting = 35003.70138089 -34334.18941223 entropy T*S EENTRO = 0.00319015 eigenvalues EBANDS = -2573.28435580 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.70428342 eV energy without entropy = -445.70747357 energy(sigma->0) = -445.70534680 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) :-0.2348335E-02 (-0.3980655E-04) number of electron 326.0000060 magnetization augmentation part 9.1894895 magnetization Broyden mixing: rms(total) = 0.26528E-02 rms(broyden)= 0.26514E-02 rms(prec ) = 0.33562E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5494 3.9575 2.6115 2.3217 1.0008 1.0008 1.0628 1.0628 1.1178 1.1178 0.8948 0.8948 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23504.37526087 -Hartree energ DENC = -38219.81088990 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.37766663 PAW double counting = 34991.12779334 -34321.61635783 entropy T*S EENTRO = 0.00318880 eigenvalues EBANDS = -2573.04516787 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.70663176 eV energy without entropy = -445.70982056 energy(sigma->0) = -445.70769469 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 1936 total energy-change (2. order) :-0.1075762E-02 (-0.2851987E-04) number of electron 326.0000060 magnetization augmentation part 9.1911897 magnetization Broyden mixing: rms(total) = 0.21089E-02 rms(broyden)= 0.21072E-02 rms(prec ) = 0.24572E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5337 4.1859 2.5885 2.3583 1.0657 1.0657 1.1763 1.1763 1.0696 1.0080 1.0080 0.8512 0.8512 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23504.37526087 -Hartree energ DENC = -38219.66173211 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.37277847 PAW double counting = 34994.46747756 -34324.95366359 entropy T*S EENTRO = 0.00318867 eigenvalues EBANDS = -2573.19289158 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.70770752 eV energy without entropy = -445.71089618 energy(sigma->0) = -445.70877041 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) :-0.4207736E-03 (-0.9887818E-05) number of electron 326.0000060 magnetization augmentation part 9.1907546 magnetization Broyden mixing: rms(total) = 0.16899E-02 rms(broyden)= 0.16883E-02 rms(prec ) = 0.19244E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6408 5.1843 2.7461 2.1806 2.1806 1.0208 1.0208 1.0034 1.0034 1.1648 1.0222 1.0222 0.8903 0.8903 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23504.37526087 -Hartree energ DENC = -38219.55739118 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.37466933 PAW double counting = 35004.40349012 -34334.88934575 entropy T*S EENTRO = 0.00318871 eigenvalues EBANDS = -2573.29987460 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.70812829 eV energy without entropy = -445.71131700 energy(sigma->0) = -445.70919119 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.3120332E-03 (-0.4253828E-05) number of electron 326.0000060 magnetization augmentation part 9.1903766 magnetization Broyden mixing: rms(total) = 0.11500E-02 rms(broyden)= 0.11496E-02 rms(prec ) = 0.12824E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7087 6.2751 3.0222 2.3818 2.3467 1.0611 1.0611 0.9404 0.9404 1.0147 1.0147 0.9401 0.9401 0.9917 0.9917 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23504.37526087 -Hartree energ DENC = -38219.40906576 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.37338715 PAW double counting = 35009.41214503 -34339.89840670 entropy T*S EENTRO = 0.00318893 eigenvalues EBANDS = -2573.44682406 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.70844032 eV energy without entropy = -445.71162926 energy(sigma->0) = -445.70950330 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.1106156E-03 (-0.3449407E-05) number of electron 326.0000060 magnetization augmentation part 9.1901775 magnetization Broyden mixing: rms(total) = 0.66951E-03 rms(broyden)= 0.66880E-03 rms(prec ) = 0.74610E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6723 6.4688 3.0744 2.3667 2.3667 1.0430 1.0430 0.9894 0.9894 1.0739 1.0739 1.0020 1.0020 0.9294 0.9294 0.7317 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23504.37526087 -Hartree energ DENC = -38219.26847773 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.37115498 PAW double counting = 35010.50109629 -34340.98731002 entropy T*S EENTRO = 0.00318910 eigenvalues EBANDS = -2573.58533863 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.70855094 eV energy without entropy = -445.71174004 energy(sigma->0) = -445.70961397 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1072 total energy-change (2. order) :-0.3774664E-04 (-0.7494839E-06) number of electron 326.0000060 magnetization augmentation part 9.1901705 magnetization Broyden mixing: rms(total) = 0.42217E-03 rms(broyden)= 0.42193E-03 rms(prec ) = 0.49353E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6957 6.9498 3.1030 2.3830 2.3830 1.0345 1.0345 1.3306 1.3306 0.9232 0.9232 1.0240 1.0240 0.9329 0.9329 0.9106 0.9106 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23504.37526087 -Hartree energ DENC = -38219.19236778 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.36984277 PAW double counting = 35008.98794460 -34339.47363249 entropy T*S EENTRO = 0.00318910 eigenvalues EBANDS = -2573.66069996 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.70858869 eV energy without entropy = -445.71177779 energy(sigma->0) = -445.70965172 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1152 total energy-change (2. order) :-0.4261201E-04 (-0.3884624E-06) number of electron 326.0000060 magnetization augmentation part 9.1902288 magnetization Broyden mixing: rms(total) = 0.30761E-03 rms(broyden)= 0.30752E-03 rms(prec ) = 0.36332E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7233 7.3000 3.1801 2.4778 2.3693 2.1396 1.0038 1.0038 1.0123 1.0123 1.0636 1.0636 0.9407 0.9407 1.0418 1.0418 0.8521 0.8521 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23504.37526087 -Hartree energ DENC = -38219.10620880 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.36932932 PAW double counting = 35007.10554884 -34337.59105814 entropy T*S EENTRO = 0.00318908 eigenvalues EBANDS = -2573.74656667 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.70863130 eV energy without entropy = -445.71182038 energy(sigma->0) = -445.70969433 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1152 total energy-change (2. order) :-0.3386583E-04 (-0.2222610E-06) number of electron 326.0000060 magnetization augmentation part 9.1901874 magnetization Broyden mixing: rms(total) = 0.24753E-03 rms(broyden)= 0.24747E-03 rms(prec ) = 0.27891E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7528 7.5349 3.6693 2.7025 2.3095 2.3095 1.0515 1.0515 1.1761 1.1761 0.9666 0.9666 0.9816 0.9816 1.0546 0.9850 0.9850 0.8242 0.8242 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23504.37526087 -Hartree energ DENC = -38219.02787798 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.36979150 PAW double counting = 35006.07300318 -34336.55898638 entropy T*S EENTRO = 0.00318904 eigenvalues EBANDS = -2573.82491960 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.70866516 eV energy without entropy = -445.71185420 energy(sigma->0) = -445.70972818 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1056 total energy-change (2. order) :-0.1651578E-04 (-0.2609001E-06) number of electron 326.0000060 magnetization augmentation part 9.1901384 magnetization Broyden mixing: rms(total) = 0.13190E-03 rms(broyden)= 0.13172E-03 rms(prec ) = 0.14983E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7237 7.6458 3.8485 2.8159 2.3135 2.3135 1.0407 1.0407 1.1087 1.1087 0.9168 0.9168 1.0720 1.0720 0.9901 0.9901 0.9182 0.9182 0.8602 0.8602 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23504.37526087 -Hartree energ DENC = -38218.96782306 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.36957087 PAW double counting = 35006.17570658 -34336.66196323 entropy T*S EENTRO = 0.00318901 eigenvalues EBANDS = -2573.88449692 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.70868168 eV energy without entropy = -445.71187069 energy(sigma->0) = -445.70974468 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 976 total energy-change (2. order) :-0.6030063E-05 (-0.1108821E-06) number of electron 326.0000060 magnetization augmentation part 9.1901384 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23504.37526087 -Hartree energ DENC = -38218.94153983 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.36931234 PAW double counting = 35006.08502707 -34336.57107206 entropy T*S EENTRO = 0.00318900 eigenvalues EBANDS = -2573.91073929 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.70868771 eV energy without entropy = -445.71187671 energy(sigma->0) = -445.70975071 -------------------------------------------------------------------------------------------------------- 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 -89.2828 2 -89.3183 3 -89.2746 4 -89.3043 5 -89.6044 6 -89.5575 7 -89.2069 8 -89.6353 9 -89.1945 10 -89.6267 11 -91.4165 12 -89.2402 13 -89.2919 14 -89.2598 15 -89.3385 16 -89.5893 17 -89.5584 18 -89.3212 19 -89.6332 20 -89.3277 21 -89.6406 22 -89.2729 23 -89.3523 24 -89.2810 25 -89.3009 26 -89.7955 27 -89.5631 28 -89.1613 29 -89.6378 30 -89.1918 31 -89.6314 32 -89.2554 33 -89.2958 34 -89.2572 35 -89.3455 36 -89.5166 37 -89.8423 38 -89.3596 39 -89.6240 40 -89.3811 41 -89.6399 42 -91.3089 43 -76.9489 44 -76.4693 45 -76.4483 46 -76.4477 47 -76.4495 48 -76.3735 49 -76.4474 50 -76.4515 51 -76.4609 52 -76.4208 53 -76.4400 54 -76.4504 55 -76.4774 56 -76.9369 57 -76.4561 58 -76.4449 59 -39.6909 60 -39.7610 61 -39.7895 62 -39.7008 63 -40.4004 64 -39.7939 65 -39.7628 66 -40.5240 67 -39.5769 68 -39.7718 69 -39.7905 70 -39.6688 71 -39.7885 72 -39.7576 73 -39.4738 74 -71.0534 75 -81.4916 76 -81.3524 77 -81.3599 78 -81.9063 79 -79.2172 80 -81.9713 E-fermi : -0.0470 XC(G=0): -5.5265 alpha+bet : -5.7814 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -26.4916 2.00000 2 -26.1768 2.00000 3 -25.8449 2.00000 4 -25.4530 2.00000 5 -25.3738 2.00000 6 -23.5539 2.00000 7 -21.2471 2.00000 8 -21.1795 2.00000 9 -21.1361 2.00000 10 -21.0796 2.00000 11 -20.9777 2.00000 12 -20.7468 2.00000 13 -20.6755 2.00000 14 -20.6527 2.00000 15 -20.6515 2.00000 16 -20.6484 2.00000 17 -20.6474 2.00000 18 -20.6444 2.00000 19 -20.6430 2.00000 20 -20.2121 2.00000 21 -20.1515 2.00000 22 -20.1023 2.00000 23 -16.4968 2.00000 24 -11.8748 2.00000 25 -11.2630 2.00000 26 -11.1102 2.00000 27 -10.8090 2.00000 28 -10.7723 2.00000 29 -10.6309 2.00000 30 -10.3583 2.00000 31 -10.3074 2.00000 32 -10.1988 2.00000 33 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2.00000 86 -5.8911 2.00000 87 -5.8600 2.00000 88 -5.7488 2.00000 89 -5.6876 2.00000 90 -5.5934 2.00000 91 -5.4380 2.00000 92 -5.3510 2.00000 93 -5.3144 2.00000 94 -5.2012 2.00000 95 -5.1878 2.00000 96 -5.1229 2.00000 97 -5.0823 2.00000 98 -5.0408 2.00000 99 -4.9471 2.00000 100 -4.8106 2.00000 101 -4.7749 2.00000 102 -4.7084 2.00000 103 -4.5907 2.00000 104 -4.5100 2.00000 105 -4.4801 2.00000 106 -4.4708 2.00000 107 -4.4520 2.00000 108 -4.3454 2.00000 109 -4.2914 2.00000 110 -4.2461 2.00000 111 -4.2103 2.00000 112 -4.1820 2.00000 113 -4.1403 2.00000 114 -4.1402 2.00000 115 -4.1334 2.00000 116 -4.0641 2.00000 117 -4.0312 2.00000 118 -4.0034 2.00000 119 -3.9466 2.00000 120 -3.8734 2.00000 121 -3.8469 2.00000 122 -3.7148 2.00000 123 -3.6510 2.00000 124 -3.5993 2.00000 125 -3.5767 2.00000 126 -3.3750 2.00000 127 -3.3240 2.00000 128 -3.3085 2.00000 129 -3.3039 2.00000 130 -3.2381 2.00000 131 -3.2324 2.00000 132 -3.1923 2.00000 133 -3.1158 2.00000 134 -3.0797 2.00000 135 -3.0191 2.00000 136 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-.166E+02 -.436E-05 -.105E-02 0.321E-03 0.362E+02 -.808E+03 -.513E+02 -.374E+02 0.859E+03 0.581E+02 0.114E+01 -.513E+02 -.684E+01 0.115E-03 -.379E-03 -.536E-04 -.236E+03 -.823E+03 0.315E+03 0.267E+03 0.834E+03 -.345E+03 -.307E+02 -.112E+02 0.294E+02 0.155E-03 -.122E-02 0.422E-04 ----------------------------------------------------------------------------------------------- -.609E+02 0.398E+02 0.195E+02 0.284E-12 0.148E-11 0.568E-13 0.609E+02 -.398E+02 -.195E+02 0.252E-03 -.503E-02 0.528E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.50861 7.79662 0.68736 -0.002330 0.007107 0.032854 6.51123 9.75377 4.81655 0.010389 -0.018815 -0.005247 0.76157 7.79110 2.08849 -0.006611 -0.002503 -0.028818 0.76001 9.71610 3.45445 -0.017689 -0.003350 -0.009010 6.56382 13.66656 4.73573 -0.015699 -0.019793 -0.019653 0.78244 13.60032 3.32935 0.031840 0.007163 -0.034726 6.52366 11.63206 0.69028 -0.015062 -0.018023 0.021088 6.47887 5.82113 4.79057 0.000609 -0.017294 0.005983 0.75943 11.61103 2.07915 0.026946 -0.006766 -0.053863 0.73058 5.80502 3.40483 -0.005684 -0.011495 -0.011069 2.44620 16.61283 5.65902 -0.020269 0.248844 -0.169214 6.51144 7.80068 6.12745 -0.004530 -0.013828 0.022977 6.51646 9.73141 10.16495 -0.017014 -0.028259 -0.030082 0.76464 7.83257 7.51794 -0.009777 -0.040150 -0.044039 0.76677 9.81441 8.80312 0.010454 -0.075582 0.079349 6.53186 13.63734 10.26888 0.043751 0.016775 0.075091 0.82623 13.71409 8.98011 0.009702 -0.062504 -0.089154 6.52154 11.73486 6.11363 -0.011079 0.019443 0.062667 6.47956 5.80391 10.21342 0.001654 0.009826 0.010005 0.76409 11.80930 7.51619 0.001031 -0.034074 -0.038741 0.73386 5.83365 8.83208 0.000678 -0.019705 0.007546 2.67630 7.79078 0.68721 0.009232 0.008878 0.036601 2.67794 9.76227 4.80958 0.007077 0.011565 -0.049790 4.59155 7.80077 2.09058 0.012245 -0.011815 -0.035247 4.59940 9.72933 3.45567 0.026901 -0.029903 0.003821 2.71164 13.62695 4.66320 -0.033289 -0.091486 -0.019913 4.66316 13.62755 3.34837 -0.075856 0.068013 0.022410 2.69938 11.59400 0.75136 0.011337 0.007028 -0.010215 2.64582 5.82447 4.78872 0.003384 -0.032523 -0.008471 4.63049 11.62583 2.08508 -0.022254 0.031003 0.041435 4.56241 5.81068 3.40549 0.009397 0.001002 -0.011488 2.67381 7.80705 6.11912 0.008562 -0.031540 0.045201 2.67734 9.72747 10.17481 0.020886 -0.000699 -0.020730 4.58931 7.81123 7.50928 0.017656 -0.002796 -0.024599 4.59392 9.78005 8.81246 0.002993 -0.013295 0.050774 2.72202 13.57481 10.33729 -0.029463 0.028615 0.028215 4.59974 13.65861 8.93275 -0.013377 -0.031181 0.026775 2.67360 11.73449 6.11987 0.008364 0.146873 0.020122 2.64818 5.80149 10.21498 0.004924 -0.013842 0.011317 4.59828 11.75594 7.49471 0.007708 0.015881 -0.047619 4.56260 5.82040 8.83120 0.006176 -0.010775 -0.000206 4.59510 16.68299 8.00276 0.037609 0.304730 0.014016 2.65712 15.03840 5.57347 0.050444 -0.387003 -0.045124 0.84338 14.94411 2.30216 0.023479 -0.033734 0.029405 2.56541 4.51981 5.85992 -0.008010 0.004846 0.002376 0.64742 4.49196 2.34316 -0.001875 0.011002 0.006799 2.80238 14.92075 0.52019 0.034664 -0.014382 -0.016965 1.08133 15.19748 8.25770 -0.025522 -0.094849 0.047065 2.56400 4.49260 0.44350 -0.004039 0.001108 -0.007350 0.65001 4.54395 7.74290 -0.004218 0.014423 0.004169 6.57784 14.97593 5.78312 0.087189 0.114229 -0.033130 4.70234 14.96874 2.31996 0.041028 -0.051891 0.031359 6.39565 4.51631 5.86195 -0.002394 0.004877 -0.005124 4.48131 4.49916 2.34160 -0.003593 0.016951 0.009364 6.58894 14.96149 0.48093 0.011990 0.013466 -0.035998 4.53345 15.08878 8.05041 -0.053750 -0.306069 0.111163 6.39630 4.49366 0.44102 0.003791 0.019449 -0.012657 4.48138 4.52723 7.74599 -0.002389 0.012295 0.008730 0.08787 15.02616 1.63657 -0.033818 0.013407 0.017567 7.15428 4.43997 6.51681 0.004909 0.006107 -0.000175 1.40430 4.40558 1.68899 0.005401 0.012303 0.004045 2.02285 15.04239 1.14739 -0.007157 -0.028985 0.018716 0.32507 15.66596 7.86335 -0.091718 0.039695 -0.034817 7.15331 4.40801 1.09530 0.002486 0.009393 -0.001953 1.41074 4.45481 7.09183 0.005113 0.014710 0.002151 7.13066 15.75382 5.56745 -0.174144 -0.104025 0.007372 3.93442 15.03887 1.66098 0.003392 -0.015629 0.037326 3.32472 4.43430 6.51231 0.005719 0.014635 0.001862 5.23838 4.41402 1.68728 0.000918 0.009190 0.005258 5.82997 15.05045 1.14296 -0.005411 -0.019532 0.010561 3.32127 4.40968 1.09783 0.002613 0.007676 -0.002512 5.24106 4.44452 7.09268 0.005488 0.006098 0.002951 3.28444 19.15585 7.12388 0.072001 0.274419 -0.044352 3.69327 17.37379 6.64456 -0.472113 0.052548 0.316311 6.08634 17.19039 7.77553 0.138551 -0.042907 0.270541 2.47144 17.28516 4.22357 0.048826 0.084333 -0.048693 4.03039 17.33254 9.33756 -0.050356 -0.042075 -0.061491 0.98395 16.93939 6.22851 0.043933 0.200093 0.043217 3.26031 20.10702 7.25259 -0.052648 -0.306805 -0.011223 4.70797 17.62753 5.64083 0.369698 0.199883 -0.483101 ----------------------------------------------------------------------------------- total drift: 0.056917 -0.004393 0.033927 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -445.7086877107 eV energy without entropy= -445.7118767121 energy(sigma->0) = -445.70975071 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.723 0.925 0.057 1.705 2 0.722 0.933 0.062 1.716 3 0.723 0.927 0.057 1.707 4 0.722 0.936 0.063 1.720 5 0.705 0.926 0.155 1.786 6 0.708 0.933 0.150 1.791 7 0.724 0.944 0.060 1.727 8 0.706 0.915 0.147 1.769 9 0.723 0.947 0.061 1.731 10 0.706 0.917 0.147 1.770 11 0.631 0.963 0.496 2.091 12 0.724 0.930 0.058 1.712 13 0.722 0.935 0.063 1.719 14 0.724 0.926 0.057 1.708 15 0.722 0.927 0.061 1.710 16 0.708 0.929 0.149 1.787 17 0.707 0.927 0.158 1.791 18 0.723 0.929 0.057 1.709 19 0.706 0.916 0.147 1.770 20 0.724 0.922 0.056 1.702 21 0.706 0.915 0.147 1.768 22 0.723 0.927 0.057 1.707 23 0.722 0.931 0.062 1.714 24 0.723 0.925 0.057 1.705 25 0.722 0.935 0.063 1.720 26 0.708 0.911 0.151 1.770 27 0.708 0.926 0.149 1.783 28 0.723 0.950 0.061 1.734 29 0.706 0.916 0.147 1.769 30 0.723 0.945 0.060 1.729 31 0.706 0.916 0.147 1.769 32 0.724 0.930 0.058 1.712 33 0.722 0.934 0.062 1.718 34 0.724 0.928 0.057 1.709 35 0.722 0.927 0.061 1.710 36 0.708 0.937 0.150 1.795 37 0.706 0.911 0.151 1.768 38 0.722 0.926 0.057 1.705 39 0.706 0.918 0.148 1.772 40 0.722 0.925 0.057 1.704 41 0.706 0.915 0.147 1.769 42 0.629 0.962 0.496 2.087 43 1.236 2.981 0.005 4.222 44 1.247 2.932 0.009 4.188 45 1.247 2.932 0.009 4.188 46 1.247 2.931 0.009 4.187 47 1.247 2.935 0.009 4.191 48 1.248 2.936 0.010 4.195 49 1.247 2.931 0.009 4.187 50 1.247 2.932 0.009 4.188 51 1.246 2.934 0.010 4.191 52 1.247 2.931 0.009 4.187 53 1.247 2.931 0.009 4.187 54 1.247 2.931 0.009 4.187 55 1.247 2.933 0.009 4.189 56 1.236 2.976 0.005 4.217 57 1.247 2.931 0.009 4.187 58 1.247 2.931 0.009 4.187 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 0.138 0.006 0.000 0.144 63 0.151 0.006 0.000 0.157 64 0.139 0.006 0.000 0.145 65 0.139 0.006 0.000 0.145 66 0.149 0.006 0.000 0.156 67 0.136 0.006 0.000 0.142 68 0.139 0.006 0.000 0.145 69 0.139 0.006 0.000 0.145 70 0.137 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 0.139 0.007 0.001 0.146 74 0.995 2.055 0.021 3.071 75 1.474 3.753 0.006 5.233 76 1.475 3.750 0.006 5.231 77 1.476 3.746 0.006 5.228 78 1.473 3.756 0.005 5.235 79 1.472 3.743 0.008 5.222 80 1.493 3.643 0.010 5.146 -------------------------------------------------- tot 61.80 110.56 5.02 177.38 total amount of memory used by VASP MPI-rank0 810213. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9198. 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): 712.467 User time (sec): 710.883 System time (sec): 1.584 Elapsed time (sec): 712.587 Maximum memory used (kb): 1562536. Average memory used (kb): N/A Minor page faults: 152448 Major page faults: 0 Voluntary context switches: 7558