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 20:43:59 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 0.73 0.32 0.75 0.72 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE F 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE F 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06 0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06 1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06 1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 2 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE F 08Apr2002 : energy of atom 5 EATOM= -659.6475 kinetic energy error for atom= 0.1978 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.849 0.308 0.063- 13 2.36 3 2.38 24 2.38 19 2.38 2 0.850 0.385 0.445- 12 2.35 4 2.36 25 2.36 18 2.37 3 0.099 0.307 0.193- 4 2.36 22 2.38 1 2.38 10 2.38 4 0.099 0.384 0.318- 9 2.33 2 2.36 3 2.36 23 2.36 5 0.857 0.541 0.437- 51 1.66 6 2.36 27 2.37 18 2.38 6 0.104 0.538 0.308- 44 1.68 9 2.36 5 2.36 26 2.37 7 0.851 0.459 0.065- 13 2.34 16 2.36 30 2.36 9 2.37 8 0.845 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39 9 0.101 0.459 0.194- 4 2.33 6 2.36 28 2.36 7 2.37 10 0.095 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38 11 0.343 0.661 0.517- 76 1.61 43 1.66 78 1.66 74 1.75 80 1.85 12 0.849 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39 13 0.850 0.384 0.939- 7 2.34 1 2.36 35 2.36 15 2.36 14 0.100 0.309 0.694- 15 2.37 32 2.37 12 2.37 21 2.39 15 0.100 0.388 0.812- 13 2.36 33 2.36 14 2.37 20 2.39 16 0.850 0.538 0.949- 55 1.68 17 2.35 37 2.36 7 2.36 17 0.103 0.543 0.826- 48 1.66 36 2.34 16 2.35 20 2.40 18 0.851 0.464 0.563- 2 2.37 20 2.38 5 2.38 40 2.38 19 0.845 0.229 0.943- 57 1.69 21 2.36 41 2.37 1 2.38 20 0.100 0.467 0.693- 18 2.38 38 2.38 15 2.39 17 2.40 21 0.096 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.39 22 0.349 0.308 0.063- 33 2.36 3 2.38 24 2.38 39 2.38 23 0.349 0.386 0.445- 4 2.36 32 2.36 25 2.36 38 2.37 24 0.599 0.308 0.193- 25 2.36 22 2.38 1 2.38 31 2.38 25 0.600 0.384 0.318- 30 2.34 2 2.36 23 2.36 24 2.36 26 0.357 0.542 0.433- 43 1.65 27 2.35 6 2.37 38 2.39 27 0.609 0.539 0.308- 52 1.68 26 2.35 30 2.36 5 2.37 28 0.352 0.458 0.068- 33 2.34 36 2.34 9 2.36 30 2.36 29 0.345 0.230 0.442- 45 1.69 31 2.37 10 2.37 32 2.39 30 0.603 0.459 0.194- 25 2.34 27 2.36 7 2.36 28 2.36 31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38 32 0.349 0.308 0.564- 23 2.36 34 2.37 14 2.37 29 2.39 33 0.350 0.384 0.940- 28 2.34 22 2.36 35 2.36 15 2.36 34 0.599 0.308 0.694- 35 2.36 12 2.37 32 2.37 41 2.39 35 0.599 0.386 0.812- 34 2.36 33 2.36 13 2.36 40 2.37 36 0.350 0.536 0.953- 47 1.68 28 2.34 17 2.34 37 2.35 37 0.598 0.539 0.825- 56 1.65 36 2.35 16 2.36 40 2.38 38 0.350 0.465 0.563- 23 2.37 40 2.38 20 2.38 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 0.465 0.692- 35 2.37 38 2.38 18 2.38 37 2.38 41 0.595 0.230 0.815- 58 1.69 39 2.36 19 2.37 34 2.39 42 0.597 0.660 0.745- 77 1.60 75 1.60 56 1.63 74 1.72 43 0.368 0.596 0.515- 26 1.65 11 1.66 44 0.111 0.590 0.210- 59 1.01 6 1.68 45 0.335 0.178 0.541- 68 1.00 29 1.69 46 0.084 0.177 0.216- 61 1.00 10 1.69 47 0.365 0.589 0.047- 62 1.01 36 1.68 48 0.142 0.602 0.770- 63 0.99 17 1.66 49 0.334 0.177 0.041- 71 1.00 39 1.69 50 0.085 0.179 0.714- 65 1.01 21 1.69 51 0.863 0.592 0.534- 66 0.98 5 1.66 52 0.615 0.591 0.212- 67 1.01 27 1.68 53 0.834 0.178 0.541- 60 1.01 8 1.69 54 0.585 0.178 0.216- 69 1.00 31 1.69 55 0.861 0.590 0.045- 70 1.01 16 1.68 56 0.598 0.595 0.745- 42 1.63 37 1.65 57 0.834 0.177 0.041- 64 1.00 19 1.69 58 0.584 0.179 0.715- 72 1.01 41 1.69 59 0.011 0.593 0.150- 44 1.01 60 0.933 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 0.058 0.621 0.716- 48 0.99 64 0.933 0.174 0.101- 57 1.00 65 0.184 0.176 0.654- 50 1.01 66 0.940 0.622 0.518- 51 0.98 67 0.514 0.594 0.153- 52 1.01 68 0.434 0.175 0.601- 45 1.00 69 0.683 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 0.434 0.754 0.659- 79 0.96 74 0.446 0.688 0.647- 42 1.72 11 1.75 75 0.792 0.679 0.716- 42 1.60 76 0.299 0.680 0.379- 11 1.61 77 0.547 0.680 0.879- 42 1.60 78 0.139 0.667 0.567- 11 1.66 79 0.431 0.792 0.663- 73 0.96 80 0.565 0.688 0.491- 11 1.85 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) 0.849153620 0.307520000 0.063023140 0.849732630 0.385212450 0.444743120 0.099197600 0.307359200 0.192910640 0.099481350 0.383521690 0.317958480 0.857479840 0.541001810 0.437481840 0.104294110 0.538209000 0.307844960 0.851136080 0.458857840 0.065454990 0.845379750 0.229665750 0.442187200 0.100507440 0.458960680 0.194099200 0.095250730 0.228914940 0.313937340 0.343422010 0.661210240 0.517166780 0.849418740 0.307915530 0.564886840 0.850057360 0.384105620 0.939045950 0.099536170 0.308998480 0.694124660 0.100231180 0.387565370 0.812087060 0.850180820 0.537596850 0.948999760 0.102882200 0.542541230 0.826480860 0.851059290 0.463947740 0.562582510 0.845399070 0.228909500 0.942617880 0.100206350 0.466811090 0.692978250 0.095620470 0.230008730 0.814904940 0.349025260 0.307509720 0.062931510 0.349181620 0.386329630 0.445013290 0.598937160 0.307657150 0.192903650 0.599552580 0.383834560 0.318335690 0.357431540 0.541540790 0.432769830 0.608772030 0.538704810 0.308078870 0.351578510 0.458351630 0.067826240 0.345300520 0.229709660 0.441995450 0.602759460 0.459329350 0.194310690 0.595371510 0.229190830 0.313992810 0.348929480 0.308375530 0.564180520 0.349804070 0.384164380 0.939701360 0.598876350 0.308262610 0.693579540 0.599498780 0.386263860 0.812397550 0.350239350 0.536347310 0.952516050 0.597932900 0.539454490 0.824628010 0.349699700 0.465296740 0.562587920 0.345541330 0.228889410 0.942757330 0.600007690 0.464532420 0.691806870 0.595363080 0.229583510 0.814688380 0.597003020 0.659683690 0.744794190 0.368274890 0.595980260 0.515357790 0.111242710 0.589762860 0.210469250 0.334584380 0.178269050 0.540747170 0.084239590 0.177170320 0.216050700 0.364718430 0.588733500 0.047196010 0.141990600 0.602044770 0.769597020 0.334332530 0.177296670 0.041011190 0.084528580 0.179248290 0.714270800 0.862558660 0.591922520 0.533521030 0.614939960 0.590882210 0.212315630 0.834301990 0.178262250 0.541007190 0.584533690 0.177516520 0.215911630 0.860839190 0.589865120 0.044518130 0.597658230 0.595250830 0.745307410 0.834439750 0.177309580 0.040861220 0.584499160 0.178657910 0.714574960 0.011415910 0.593211950 0.150171120 0.933427010 0.175119760 0.601295240 0.183128150 0.173720520 0.155791060 0.263697200 0.593973070 0.105578130 0.058134390 0.620887540 0.716462790 0.933357660 0.173834080 0.101083420 0.183936200 0.175648990 0.654342580 0.939520310 0.622342330 0.518216350 0.513575670 0.594157970 0.152921990 0.433675500 0.174785950 0.600918400 0.683456010 0.174059530 0.155680610 0.761422360 0.594339040 0.104889870 0.433267210 0.173906640 0.101247850 0.683744080 0.175300570 0.654419900 0.433678280 0.754310650 0.659349590 0.445757920 0.687980930 0.647242340 0.791761490 0.679015310 0.716065940 0.298837580 0.680264820 0.378701110 0.546784860 0.680362530 0.879344020 0.138951200 0.667268300 0.566743550 0.431369920 0.792237480 0.663236540 0.565028710 0.687687890 0.490519580 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) 0.84915362 0.30752000 0.06302314 0.84973263 0.38521245 0.44474312 0.09919760 0.30735920 0.19291064 0.09948135 0.38352169 0.31795848 0.85747984 0.54100181 0.43748184 0.10429411 0.53820900 0.30784496 0.85113608 0.45885784 0.06545499 0.84537975 0.22966575 0.44218720 0.10050744 0.45896068 0.19409920 0.09525073 0.22891494 0.31393734 0.34342201 0.66121024 0.51716678 0.84941874 0.30791553 0.56488684 0.85005736 0.38410562 0.93904595 0.09953617 0.30899848 0.69412466 0.10023118 0.38756537 0.81208706 0.85018082 0.53759685 0.94899976 0.10288220 0.54254123 0.82648086 0.85105929 0.46394774 0.56258251 0.84539907 0.22890950 0.94261788 0.10020635 0.46681109 0.69297825 0.09562047 0.23000873 0.81490494 0.34902526 0.30750972 0.06293151 0.34918162 0.38632963 0.44501329 0.59893716 0.30765715 0.19290365 0.59955258 0.38383456 0.31833569 0.35743154 0.54154079 0.43276983 0.60877203 0.53870481 0.30807887 0.35157851 0.45835163 0.06782624 0.34530052 0.22970966 0.44199545 0.60275946 0.45932935 0.19431069 0.59537151 0.22919083 0.31399281 0.34892948 0.30837553 0.56418052 0.34980407 0.38416438 0.93970136 0.59887635 0.30826261 0.69357954 0.59949878 0.38626386 0.81239755 0.35023935 0.53634731 0.95251605 0.59793290 0.53945449 0.82462801 0.34969970 0.46529674 0.56258792 0.34554133 0.22888941 0.94275733 0.60000769 0.46453242 0.69180687 0.59536308 0.22958351 0.81468838 0.59700302 0.65968369 0.74479419 0.36827489 0.59598026 0.51535779 0.11124271 0.58976286 0.21046925 0.33458438 0.17826905 0.54074717 0.08423959 0.17717032 0.21605070 0.36471843 0.58873350 0.04719601 0.14199060 0.60204477 0.76959702 0.33433253 0.17729667 0.04101119 0.08452858 0.17924829 0.71427080 0.86255866 0.59192252 0.53352103 0.61493996 0.59088221 0.21231563 0.83430199 0.17826225 0.54100719 0.58453369 0.17751652 0.21591163 0.86083919 0.58986512 0.04451813 0.59765823 0.59525083 0.74530741 0.83443975 0.17730958 0.04086122 0.58449916 0.17865791 0.71457496 0.01141591 0.59321195 0.15017112 0.93342701 0.17511976 0.60129524 0.18312815 0.17372052 0.15579106 0.26369720 0.59397307 0.10557813 0.05813439 0.62088754 0.71646279 0.93335766 0.17383408 0.10108342 0.18393620 0.17564899 0.65434258 0.93952031 0.62234233 0.51821635 0.51357567 0.59415797 0.15292199 0.43367550 0.17478595 0.60091840 0.68345601 0.17405953 0.15568061 0.76142236 0.59433904 0.10488987 0.43326721 0.17390664 0.10124785 0.68374408 0.17530057 0.65441990 0.43367828 0.75431065 0.65934959 0.44575792 0.68798093 0.64724234 0.79176149 0.67901531 0.71606594 0.29883758 0.68026482 0.37870111 0.54678486 0.68036253 0.87934402 0.13895120 0.66726830 0.56674355 0.43136992 0.79223748 0.66323654 0.56502871 0.68768789 0.49051958 position of ions in cartesian coordinates (Angst): 6.50714911 7.78831302 0.68299815 6.51158612 9.75596755 4.81979682 0.76016113 7.78424057 2.09062276 0.76233553 9.71314703 3.44579872 6.57095376 13.70152004 4.74110445 0.79921619 13.63078878 3.33619587 6.52234089 11.62112543 0.70935274 6.47822956 5.81656072 4.79209766 0.77019856 11.62372997 2.10350350 0.72991587 5.79754555 3.40222058 2.63167720 16.74594278 5.60467086 6.50918075 7.79833030 6.12182556 6.51407456 9.72793575 10.17668511 0.76275562 7.82575730 7.52240941 0.76808156 9.81555807 8.80079861 6.51502064 13.61528534 10.28455714 0.78839659 13.74050770 8.95678796 6.52175245 11.75003325 6.09685293 6.47837761 5.79740778 10.21539505 0.76789128 11.82255103 7.50998547 0.73274922 5.82524710 8.83133671 2.67461547 7.78805267 0.68200514 2.67581367 9.78426148 4.82272473 4.58971535 7.79178651 2.09054701 4.59443138 9.72107083 3.44988664 2.73903363 13.71517036 4.69003917 4.66508094 13.64334576 3.33873081 2.69418128 11.60830505 0.73505060 2.64607241 5.81767279 4.79001961 4.61900602 11.63306698 2.10579547 4.56239142 5.80453280 3.40282172 2.67388150 7.80998035 6.11417098 2.68058357 9.72942392 10.18378796 4.58924936 7.80712051 7.51650181 4.59401910 9.78259577 8.80416347 2.68391916 13.58363924 10.32266409 4.58201961 13.66233230 8.93670815 2.67978377 11.78419830 6.09691156 2.64791777 5.79689898 10.21690630 4.59791893 11.76484098 7.49729092 4.56232682 5.81447789 8.82898979 4.57489384 16.70728107 8.07152828 2.82212731 15.09391526 5.58506636 0.85246401 14.93645214 2.28090998 2.56395356 4.51487761 5.86021768 0.64553640 4.48705096 2.34139761 2.79487380 14.91038237 0.51147543 1.08808817 15.24750625 8.34032300 2.56202361 4.49025092 0.44444893 0.64775096 4.53967804 7.74073837 6.60987327 14.99114813 5.78190612 4.71234641 14.96480103 2.30091968 6.39333958 4.51470540 5.86303558 4.47934012 4.49581889 2.33989047 6.59669680 14.93904200 0.48245455 4.57991478 15.07544157 8.07709018 6.39439525 4.49057788 0.44282367 4.47907551 4.52472596 7.74403463 0.08748126 15.02380449 1.62744347 7.15294452 4.43511807 6.51639285 1.40332933 4.39968063 1.68834822 2.02073801 15.04308077 1.14417765 0.44548964 15.72472202 7.76449354 7.15241308 4.40255668 1.09546730 1.40952149 4.44852145 7.09128067 7.19963809 15.76156632 5.61604532 3.93558172 15.04776358 1.65725537 3.32329872 4.42666393 6.51230894 5.23739175 4.40826647 1.68715125 5.83485569 15.05234939 1.13671879 3.32016996 4.40439435 1.09724927 5.23959926 4.43969730 7.09211861 3.32332003 19.10382238 7.14554294 3.41588752 17.42394263 7.01433352 6.06734747 17.19687754 7.76019277 2.29002226 17.22852288 4.10408239 4.19006706 17.23099751 9.52967977 1.06479694 16.89937042 6.14194720 3.30563083 20.06436487 7.18766683 4.32987151 17.41652104 5.31588822 -------------------------------------------------------------------------------------------------------- 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 810225. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9210. 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 2360 Maximum index for augmentation-charges 4218 (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) : 0.2100932E+04 (-0.1160183E+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 = 23569.27595421 -Hartree energ DENC = -37747.46673718 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.02744976 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.01736858 eigenvalues EBANDS = -531.00904484 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2100.93234341 eV energy without entropy = 2100.91497483 energy(sigma->0) = 2100.92655388 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.2238828E+04 (-0.2146136E+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 = 23569.27595421 -Hartree energ DENC = -37747.46673718 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.02744976 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.01954126 eigenvalues EBANDS = -2769.83873053 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -137.89516960 eV energy without entropy = -137.91471086 energy(sigma->0) = -137.90168335 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1848 total energy-change (2. order) :-0.3261757E+03 (-0.3212790E+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 = 23569.27595421 -Hartree energ DENC = -37747.46673718 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.02744976 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02913193 eigenvalues EBANDS = -3095.96573192 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -464.07084418 eV energy without entropy = -464.04171225 energy(sigma->0) = -464.06113354 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1992 total energy-change (2. order) :-0.1327355E+02 (-0.1322569E+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 = 23569.27595421 -Hartree energ DENC = -37747.46673718 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.02744976 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02894772 eigenvalues EBANDS = -3109.23946167 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -477.34438972 eV energy without entropy = -477.31544200 energy(sigma->0) = -477.33474048 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.4571078E+00 (-0.4568656E+00) number of electron 325.9999986 magnetization augmentation part 12.2199444 magnetization Broyden mixing: rms(total) = 0.42757E+01 rms(broyden)= 0.42723E+01 rms(prec ) = 0.44715E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23569.27595421 -Hartree energ DENC = -37747.46673718 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.02744976 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02899446 eigenvalues EBANDS = -3109.69652271 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -477.80149750 eV energy without entropy = -477.77250304 energy(sigma->0) = -477.79183268 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2040 total energy-change (2. order) : 0.2918887E+02 (-0.1469918E+02) number of electron 325.9999968 magnetization augmentation part 9.3705216 magnetization Broyden mixing: rms(total) = 0.27089E+01 rms(broyden)= 0.27066E+01 rms(prec ) = 0.27648E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8977 0.8977 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23569.27595421 -Hartree energ DENC = -38156.13664408 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.46179947 PAW double counting = 19872.43226095 -19203.52079640 entropy T*S EENTRO = 0.03143628 eigenvalues EBANDS = -2692.03851671 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -448.61263208 eV energy without entropy = -448.64406836 energy(sigma->0) = -448.62311084 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1880 total energy-change (2. order) : 0.2711460E+01 (-0.2631310E+01) number of electron 325.9999974 magnetization augmentation part 8.8553610 magnetization Broyden mixing: rms(total) = 0.12553E+01 rms(broyden)= 0.12550E+01 rms(prec ) = 0.12828E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0884 1.0884 1.0884 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23569.27595421 -Hartree energ DENC = -38199.39190194 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.26799781 PAW double counting = 26739.53502694 -26070.50883136 entropy T*S EENTRO = -0.02626979 eigenvalues EBANDS = -2649.93502219 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.90117211 eV energy without entropy = -445.87490232 energy(sigma->0) = -445.89241552 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 1960 total energy-change (2. order) : 0.2221676E+00 (-0.6602460E+00) number of electron 325.9999993 magnetization augmentation part 9.4051134 magnetization Broyden mixing: rms(total) = 0.79907E+00 rms(broyden)= 0.79643E+00 rms(prec ) = 0.88015E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1504 1.7567 0.8472 0.8472 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23569.27595421 -Hartree energ DENC = -38203.29010442 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.85526338 PAW double counting = 30685.79906034 -30015.98645004 entropy T*S EENTRO = -0.04808588 eigenvalues EBANDS = -2648.16651633 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.67900454 eV energy without entropy = -445.63091866 energy(sigma->0) = -445.66297591 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 2440 total energy-change (2. order) :-0.1500950E+01 (-0.2900996E+01) number of electron 325.9999968 magnetization augmentation part 9.0433041 magnetization Broyden mixing: rms(total) = 0.69097E+00 rms(broyden)= 0.68701E+00 rms(prec ) = 0.75888E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0894 2.1188 0.8804 0.8804 0.4781 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23569.27595421 -Hartree energ DENC = -38241.94114949 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.69343266 PAW double counting = 33241.97114616 -32572.73702103 entropy T*S EENTRO = 0.01616158 eigenvalues EBANDS = -2614.34035319 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -447.17995489 eV energy without entropy = -447.19611647 energy(sigma->0) = -447.18534208 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 1808 total energy-change (2. order) : 0.8667636E+00 (-0.1467450E+00) number of electron 325.9999966 magnetization augmentation part 8.9874399 magnetization Broyden mixing: rms(total) = 0.58428E+00 rms(broyden)= 0.58395E+00 rms(prec ) = 0.64964E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0949 2.2613 1.0074 1.0074 0.5991 0.5991 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23569.27595421 -Hartree energ DENC = -38256.70157621 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.98562042 PAW double counting = 34384.18489960 -33714.93930082 entropy T*S EENTRO = 0.00336972 eigenvalues EBANDS = -2600.00403239 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.31319127 eV energy without entropy = -446.31656099 energy(sigma->0) = -446.31431451 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 2184 total energy-change (2. order) : 0.6858330E+00 (-0.8129121E-01) number of electron 325.9999969 magnetization augmentation part 9.0489470 magnetization Broyden mixing: rms(total) = 0.42356E+00 rms(broyden)= 0.42343E+00 rms(prec ) = 0.48551E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0618 2.3438 1.1004 1.1004 0.7053 0.7053 0.4156 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23569.27595421 -Hartree energ DENC = -38258.22173099 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.08360690 PAW double counting = 34509.44152802 -33839.91185881 entropy T*S EENTRO = 0.02090457 eigenvalues EBANDS = -2598.19763638 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.62735828 eV energy without entropy = -445.64826285 energy(sigma->0) = -445.63432647 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 2096 total energy-change (2. order) : 0.1867038E+00 (-0.2830340E+00) number of electron 325.9999986 magnetization augmentation part 9.3115760 magnetization Broyden mixing: rms(total) = 0.36088E+00 rms(broyden)= 0.35580E+00 rms(prec ) = 0.40150E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0526 2.5192 1.1202 1.0373 1.0373 0.6259 0.6259 0.4025 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23569.27595421 -Hartree energ DENC = -38260.38134166 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.07729854 PAW double counting = 34463.22190354 -33793.54323206 entropy T*S EENTRO = -0.06958445 eigenvalues EBANDS = -2595.90352675 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.44065443 eV energy without entropy = -445.37106997 energy(sigma->0) = -445.41745961 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.2096495E-01 (-0.1246199E+00) number of electron 325.9999971 magnetization augmentation part 9.1231674 magnetization Broyden mixing: rms(total) = 0.22220E+00 rms(broyden)= 0.21865E+00 rms(prec ) = 0.25348E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9584 2.5340 1.1659 1.0260 1.0260 0.6411 0.6411 0.4441 0.1893 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23569.27595421 -Hartree energ DENC = -38264.83420247 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.60629071 PAW double counting = 34682.91591420 -34013.32801040 entropy T*S EENTRO = -0.02449964 eigenvalues EBANDS = -2591.95494018 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.46161937 eV energy without entropy = -445.43711973 energy(sigma->0) = -445.45345283 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 1848 total energy-change (2. order) : 0.1151003E-01 (-0.6613828E-02) number of electron 325.9999971 magnetization augmentation part 9.1117125 magnetization Broyden mixing: rms(total) = 0.20321E+00 rms(broyden)= 0.20315E+00 rms(prec ) = 0.23416E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0199 2.5219 1.7922 1.0004 1.0004 0.7016 0.7016 0.5546 0.5546 0.3517 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23569.27595421 -Hartree energ DENC = -38265.54526266 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.64574415 PAW double counting = 34694.47474236 -34024.88643716 entropy T*S EENTRO = -0.02536596 eigenvalues EBANDS = -2591.27135847 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.45010934 eV energy without entropy = -445.42474337 energy(sigma->0) = -445.44165402 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 2064 total energy-change (2. order) : 0.3398084E-01 (-0.4936042E-02) number of electron 325.9999973 magnetization augmentation part 9.1398777 magnetization Broyden mixing: rms(total) = 0.12662E+00 rms(broyden)= 0.12649E+00 rms(prec ) = 0.14646E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0977 2.4678 2.4678 1.0044 1.0044 0.9746 0.7611 0.7611 0.6000 0.6000 0.3354 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23569.27595421 -Hartree energ DENC = -38265.84242432 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.64003528 PAW double counting = 34589.04455969 -33919.39642977 entropy T*S EENTRO = -0.01956113 eigenvalues EBANDS = -2591.00013666 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.41612850 eV energy without entropy = -445.39656737 energy(sigma->0) = -445.40960812 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 2096 total energy-change (2. order) : 0.1085030E-01 (-0.2470089E-02) number of electron 325.9999977 magnetization augmentation part 9.1922020 magnetization Broyden mixing: rms(total) = 0.35786E-01 rms(broyden)= 0.33060E-01 rms(prec ) = 0.35809E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0825 2.7084 2.4058 1.0681 1.0681 0.9342 0.9342 0.5947 0.5947 0.6311 0.6311 0.3371 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23569.27595421 -Hartree energ DENC = -38266.58388543 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.63718028 PAW double counting = 34520.84807619 -33851.16090851 entropy T*S EENTRO = -0.04086579 eigenvalues EBANDS = -2590.26270336 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.40527820 eV energy without entropy = -445.36441242 energy(sigma->0) = -445.39165627 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 1816 total energy-change (2. order) :-0.5488658E-02 (-0.7540084E-03) number of electron 325.9999976 magnetization augmentation part 9.1885164 magnetization Broyden mixing: rms(total) = 0.25318E-01 rms(broyden)= 0.25314E-01 rms(prec ) = 0.27228E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0115 2.7032 2.4523 1.0792 1.0792 0.9294 0.9294 0.5911 0.5911 0.6055 0.6055 0.3395 0.2331 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23569.27595421 -Hartree energ DENC = -38267.17817505 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.67288648 PAW double counting = 34532.44142132 -33862.76217337 entropy T*S EENTRO = -0.03550449 eigenvalues EBANDS = -2589.70705017 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.41076686 eV energy without entropy = -445.37526237 energy(sigma->0) = -445.39893203 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2008 total energy-change (2. order) :-0.5082495E-03 (-0.5522605E-04) number of electron 325.9999976 magnetization augmentation part 9.1899763 magnetization Broyden mixing: rms(total) = 0.21195E-01 rms(broyden)= 0.21188E-01 rms(prec ) = 0.22665E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0898 2.9321 2.3937 1.3591 0.9086 0.9086 0.6024 0.6024 0.9401 0.9401 0.8516 0.6963 0.6963 0.3361 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23569.27595421 -Hartree energ DENC = -38267.42518042 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.68213764 PAW double counting = 34535.34194518 -33865.66782151 entropy T*S EENTRO = -0.03659818 eigenvalues EBANDS = -2589.46358623 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.41127511 eV energy without entropy = -445.37467693 energy(sigma->0) = -445.39907572 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) :-0.1777792E-02 (-0.9685015E-04) number of electron 325.9999976 magnetization augmentation part 9.1861424 magnetization Broyden mixing: rms(total) = 0.11501E-01 rms(broyden)= 0.11499E-01 rms(prec ) = 0.12706E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1447 3.1185 2.3115 1.6578 1.6578 1.0690 1.0690 0.5998 0.5998 0.7565 0.7565 0.7640 0.7640 0.3359 0.5654 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23569.27595421 -Hartree energ DENC = -38268.40135697 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.73665921 PAW double counting = 34566.54964111 -33896.89817471 entropy T*S EENTRO = -0.03658053 eigenvalues EBANDS = -2588.52106942 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.41305290 eV energy without entropy = -445.37647237 energy(sigma->0) = -445.40085939 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1944 total energy-change (2. order) :-0.1953656E-02 (-0.1292345E-03) number of electron 325.9999976 magnetization augmentation part 9.1794396 magnetization Broyden mixing: rms(total) = 0.15091E-01 rms(broyden)= 0.15056E-01 rms(prec ) = 0.17361E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1574 3.0813 2.1945 2.1945 1.6852 0.6004 0.6004 0.9945 0.9945 0.8942 0.8942 0.7915 0.7915 0.6539 0.6539 0.3360 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23569.27595421 -Hartree energ DENC = -38269.03434933 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.76852445 PAW double counting = 34594.54993824 -33924.91287477 entropy T*S EENTRO = -0.03409054 eigenvalues EBANDS = -2587.90998303 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.41500656 eV energy without entropy = -445.38091602 energy(sigma->0) = -445.40364305 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 2024 total energy-change (2. order) :-0.1124298E-02 (-0.3904447E-04) number of electron 325.9999976 magnetization augmentation part 9.1850651 magnetization Broyden mixing: rms(total) = 0.43019E-02 rms(broyden)= 0.41336E-02 rms(prec ) = 0.46420E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1996 2.9111 2.9111 2.5793 1.1797 1.1797 1.1898 1.0073 1.0073 0.6000 0.6000 0.7587 0.7587 0.7723 0.7723 0.6310 0.3360 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23569.27595421 -Hartree energ DENC = -38269.21313095 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.76964420 PAW double counting = 34599.71103239 -33930.07471875 entropy T*S EENTRO = -0.03736660 eigenvalues EBANDS = -2587.72941958 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.41613086 eV energy without entropy = -445.37876426 energy(sigma->0) = -445.40367532 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1896 total energy-change (2. order) :-0.7997458E-03 (-0.1536899E-04) number of electron 325.9999976 magnetization augmentation part 9.1848649 magnetization Broyden mixing: rms(total) = 0.45418E-02 rms(broyden)= 0.45411E-02 rms(prec ) = 0.49492E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2629 3.2508 3.2508 2.6420 1.6236 1.6236 0.6002 0.6002 0.9436 0.9436 0.9376 0.9376 0.9214 0.7673 0.7673 0.6624 0.6624 0.3360 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23569.27595421 -Hartree energ DENC = -38269.32073472 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.77526564 PAW double counting = 34604.87285412 -33935.24203162 entropy T*S EENTRO = -0.03697451 eigenvalues EBANDS = -2587.62313793 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.41693060 eV energy without entropy = -445.37995609 energy(sigma->0) = -445.40460576 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1840 total energy-change (2. order) :-0.7233099E-03 (-0.1353815E-04) number of electron 325.9999976 magnetization augmentation part 9.1864391 magnetization Broyden mixing: rms(total) = 0.47947E-02 rms(broyden)= 0.47630E-02 rms(prec ) = 0.55256E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2952 4.5854 2.7515 2.5188 1.4831 1.4831 1.4779 0.6002 0.6002 0.9434 0.9434 0.9487 0.9487 0.7653 0.7653 0.3360 0.8468 0.6583 0.6583 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23569.27595421 -Hartree energ DENC = -38269.37202032 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.78039831 PAW double counting = 34604.11536089 -33934.48625457 entropy T*S EENTRO = -0.03825787 eigenvalues EBANDS = -2587.57470878 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.41765391 eV energy without entropy = -445.37939604 energy(sigma->0) = -445.40490129 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) :-0.2705334E-03 (-0.5422751E-05) number of electron 325.9999977 magnetization augmentation part 9.1873175 magnetization Broyden mixing: rms(total) = 0.65519E-02 rms(broyden)= 0.65443E-02 rms(prec ) = 0.76733E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2917 4.6400 2.9324 2.4506 1.7365 1.4703 1.4703 0.9458 0.9458 0.6002 0.6002 0.9463 0.9463 0.9677 0.7589 0.7589 0.3360 0.6896 0.6896 0.6567 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23569.27595421 -Hartree energ DENC = -38269.31437761 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.77850865 PAW double counting = 34601.65096015 -33932.01938906 entropy T*S EENTRO = -0.03869047 eigenvalues EBANDS = -2587.63276452 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.41792445 eV energy without entropy = -445.37923398 energy(sigma->0) = -445.40502762 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1112 total energy-change (2. order) :-0.5107332E-04 (-0.1370967E-05) number of electron 325.9999976 magnetization augmentation part 9.1861242 magnetization Broyden mixing: rms(total) = 0.28920E-02 rms(broyden)= 0.28718E-02 rms(prec ) = 0.33296E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3083 5.0446 2.7402 2.1938 1.8031 1.8031 1.4264 1.4264 0.6002 0.6002 0.9478 0.9478 0.9420 0.9420 0.7702 0.7702 0.3360 0.7241 0.7241 0.7123 0.7123 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23569.27595421 -Hartree energ DENC = -38269.26105167 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.77757365 PAW double counting = 34601.71179890 -33932.07952806 entropy T*S EENTRO = -0.03777025 eigenvalues EBANDS = -2587.68682650 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.41797552 eV energy without entropy = -445.38020527 energy(sigma->0) = -445.40538543 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1264 total energy-change (2. order) :-0.9695047E-04 (-0.1060495E-05) number of electron 325.9999976 magnetization augmentation part 9.1864379 magnetization Broyden mixing: rms(total) = 0.27312E-02 rms(broyden)= 0.27308E-02 rms(prec ) = 0.32228E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3512 5.6204 2.7490 2.2354 2.2354 1.7579 1.5187 1.2672 1.2672 0.6002 0.6002 0.9574 0.9574 0.9754 0.8649 0.8649 0.7690 0.7690 0.3360 0.6868 0.6868 0.6553 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23569.27595421 -Hartree energ DENC = -38269.16788521 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.77516453 PAW double counting = 34599.28472527 -33929.65147836 entropy T*S EENTRO = -0.03781896 eigenvalues EBANDS = -2587.77860815 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.41807247 eV energy without entropy = -445.38025351 energy(sigma->0) = -445.40546615 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1520 total energy-change (2. order) :-0.8099462E-04 (-0.2148364E-05) number of electron 325.9999976 magnetization augmentation part 9.1866251 magnetization Broyden mixing: rms(total) = 0.26258E-02 rms(broyden)= 0.26255E-02 rms(prec ) = 0.30726E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3908 6.1031 2.7216 2.7216 2.5539 1.5492 1.5492 1.4272 1.4272 0.6002 0.6002 0.9490 0.9490 0.3360 0.9181 0.9181 0.7660 0.7660 0.8367 0.8367 0.6706 0.6990 0.6990 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23569.27595421 -Hartree energ DENC = -38269.06595108 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.77287378 PAW double counting = 34597.85883730 -33928.22543744 entropy T*S EENTRO = -0.03777340 eigenvalues EBANDS = -2587.87853104 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.41815346 eV energy without entropy = -445.38038006 energy(sigma->0) = -445.40556233 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 1000 total energy-change (2. order) :-0.1764674E-04 (-0.5202352E-06) number of electron 325.9999976 magnetization augmentation part 9.1858940 magnetization Broyden mixing: rms(total) = 0.80724E-03 rms(broyden)= 0.78228E-03 rms(prec ) = 0.91272E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4206 6.5802 3.0440 3.0440 2.5853 1.5238 1.5238 1.5722 1.0165 1.0165 0.6002 0.6002 0.3360 0.9414 0.9414 0.9914 0.9914 0.8769 0.8769 0.7704 0.7704 0.6676 0.7015 0.7015 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23569.27595421 -Hartree energ DENC = -38269.02107874 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.77296361 PAW double counting = 34597.50428578 -33927.87091073 entropy T*S EENTRO = -0.03734756 eigenvalues EBANDS = -2587.92391190 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.41817111 eV energy without entropy = -445.38082355 energy(sigma->0) = -445.40572192 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 1032 total energy-change (2. order) :-0.1863528E-04 (-0.3055980E-06) number of electron 325.9999976 magnetization augmentation part 9.1856657 magnetization Broyden mixing: rms(total) = 0.31086E-03 rms(broyden)= 0.29137E-03 rms(prec ) = 0.30955E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4300 6.8239 2.9692 2.7202 2.7202 2.1179 1.4778 1.4778 1.2765 1.2765 0.6002 0.6002 0.9453 0.9453 1.0098 1.0098 0.3360 0.7690 0.7690 0.8337 0.8337 0.7309 0.6725 0.7027 0.7027 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23569.27595421 -Hartree energ DENC = -38268.95441486 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.77120434 PAW double counting = 34596.65776664 -33927.02360390 entropy T*S EENTRO = -0.03716827 eigenvalues EBANDS = -2587.98980212 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.41818975 eV energy without entropy = -445.38102148 energy(sigma->0) = -445.40580032 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.4559872E-05 (-0.1914274E-06) number of electron 325.9999976 magnetization augmentation part 9.1856657 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23569.27595421 -Hartree energ DENC = -38268.93696930 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.77077729 PAW double counting = 34596.85116656 -33927.21666170 entropy T*S EENTRO = -0.03721618 eigenvalues EBANDS = -2588.00711940 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.41819431 eV energy without entropy = -445.38097812 energy(sigma->0) = -445.40578891 -------------------------------------------------------------------------------------------------------- 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 -89.7397 2 -89.7593 3 -89.7364 4 -89.7313 5 -89.8915 6 -89.8788 7 -89.5892 8 -90.0799 9 -89.5939 10 -90.0726 11 -90.4737 12 -89.7019 13 -89.7389 14 -89.7182 15 -89.8015 16 -89.8276 17 -89.8078 18 -89.7181 19 -90.0709 20 -89.7410 21 -90.0826 22 -89.7319 23 -89.7862 24 -89.7407 25 -89.7357 26 -89.9358 27 -89.8629 28 -89.5606 29 -90.0870 30 -89.5859 31 -90.0728 32 -89.7160 33 -89.7407 34 -89.7117 35 -89.7897 36 -89.7732 37 -89.9784 38 -89.7394 39 -90.0665 40 -89.7529 41 -90.0795 42 -90.6015 43 -76.3222 44 -76.6308 45 -76.8690 46 -76.8655 47 -76.5838 48 -76.3429 49 -76.8641 50 -76.8697 51 -76.4454 52 -76.6297 53 -76.8578 54 -76.8646 55 -76.6327 56 -76.6086 57 -76.8682 58 -76.8610 59 -39.8322 60 -40.1730 61 -40.2011 62 -39.8035 63 -40.0433 64 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-.125E+02 -.258E-03 -.373E-02 -.872E-03 0.224E+02 -.823E+03 -.398E+02 -.233E+02 0.872E+03 0.419E+02 0.875E+00 -.492E+02 -.212E+01 -.336E-03 0.119E-02 0.428E-03 -.240E+03 -.794E+03 0.253E+03 0.264E+03 0.806E+03 -.263E+03 -.242E+02 -.118E+02 0.930E+01 -.415E-03 -.315E-02 -.323E-02 ----------------------------------------------------------------------------------------------- -.638E+02 0.574E+02 0.329E+02 -.171E-12 0.796E-12 -.171E-12 0.638E+02 -.573E+02 -.328E+02 -.389E-02 -.511E-01 0.354E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.50715 7.78831 0.68300 0.003211 0.015667 0.003570 6.51159 9.75597 4.81980 -0.004276 0.005136 0.001889 0.76016 7.78424 2.09062 0.001898 0.009558 0.012981 0.76234 9.71315 3.44580 -0.002099 0.011416 0.022565 6.57095 13.70152 4.74110 0.009301 0.019396 0.051651 0.79922 13.63079 3.33620 0.074783 0.026243 -0.024339 6.52234 11.62113 0.70935 0.019280 0.008511 -0.038171 6.47823 5.81656 4.79210 0.001803 -0.005730 -0.000783 0.77020 11.62373 2.10350 -0.001723 -0.032870 -0.021950 0.72992 5.79755 3.40222 0.003597 0.000448 0.000834 2.63168 16.74594 5.60467 0.205891 0.141224 -0.065892 6.50918 7.79833 6.12183 0.004931 0.001963 0.006360 6.51407 9.72794 10.17669 0.010388 0.009610 -0.014391 0.76276 7.82576 7.52241 0.004803 0.001569 -0.008231 0.76808 9.81556 8.80080 -0.007175 -0.011870 -0.002623 6.51502 13.61529 10.28456 0.007620 0.038898 0.036575 0.78840 13.74051 8.95679 0.087451 0.069503 -0.072251 6.52175 11.75003 6.09685 -0.010895 -0.003132 -0.003500 6.47838 5.79741 10.21540 0.003081 -0.001537 0.000721 0.76789 11.82255 7.50999 -0.011182 -0.038213 0.031596 0.73275 5.82525 8.83134 0.002805 0.006874 -0.003559 2.67462 7.78805 0.68201 0.002783 -0.007985 0.006025 2.67581 9.78426 4.82272 0.011746 -0.041784 -0.033069 4.58972 7.79179 2.09055 0.003663 0.017165 0.018449 4.59443 9.72107 3.44989 0.014425 0.009973 0.011121 2.73903 13.71517 4.69004 0.017613 0.169645 0.139539 4.66508 13.64335 3.33873 -0.029270 0.059809 0.005671 2.69418 11.60831 0.73505 0.024323 -0.026682 0.026530 2.64607 5.81767 4.79002 -0.000289 0.012137 -0.000797 4.61901 11.63307 2.10580 0.030513 -0.023596 -0.008094 4.56239 5.80453 3.40282 -0.000857 0.001516 -0.002111 2.67388 7.80998 6.11417 0.002324 -0.004853 0.006961 2.68058 9.72942 10.18379 -0.003393 -0.002991 -0.019328 4.58925 7.80712 7.51650 -0.000373 0.004855 -0.008820 4.59402 9.78260 8.80416 0.014523 -0.007855 0.012616 2.68392 13.58364 10.32266 0.066060 0.032138 0.052699 4.58202 13.66233 8.93671 0.041520 0.119544 -0.072635 2.67978 11.78420 6.09691 0.002487 0.027885 -0.002606 2.64792 5.79690 10.21691 -0.000954 -0.011053 -0.001510 4.59792 11.76484 7.49729 0.007380 0.004643 0.028904 4.56233 5.81448 8.82899 -0.001657 -0.004088 0.002303 4.57489 16.70728 8.07153 -0.088521 0.166953 0.049422 2.82213 15.09392 5.58507 -0.002785 0.089496 -0.162104 0.85246 14.93645 2.28091 -0.012020 -0.032272 0.024226 2.56395 4.51488 5.86022 -0.004822 0.024824 0.004593 0.64554 4.48705 2.34140 0.001077 0.011384 0.003493 2.79487 14.91038 0.51148 0.023177 -0.023682 0.022513 1.08809 15.24751 8.34032 -0.447439 -0.080005 -0.262069 2.56202 4.49025 0.44445 -0.001123 0.003465 -0.000207 0.64775 4.53968 7.74074 -0.000560 0.013520 0.003516 6.60987 14.99115 5.78191 0.146716 0.073273 -0.012432 4.71235 14.96480 2.30092 0.022417 -0.058200 0.016499 6.39334 4.51471 5.86304 0.000471 0.004286 -0.000258 4.47934 4.49582 2.33989 0.000258 0.007354 0.004401 6.59670 14.93904 0.48245 0.009449 -0.002097 -0.021049 4.57991 15.07544 8.07709 0.001989 0.024154 0.056184 6.39440 4.49058 0.44282 0.000805 0.005475 -0.003918 4.47908 4.52473 7.74403 0.000428 0.002775 0.002168 0.08748 15.02380 1.62744 -0.032131 0.025528 -0.024765 7.15294 4.43512 6.51639 0.003539 -0.006437 0.002102 1.40333 4.39968 1.68835 0.003152 -0.003403 0.000986 2.02074 15.04308 1.14418 -0.021596 0.019981 0.022213 0.44549 15.72472 7.76449 0.314035 -0.107720 0.217676 7.15241 4.40256 1.09547 0.002188 -0.006011 0.001129 1.40952 4.44852 7.09128 0.003317 0.001373 0.000390 7.19964 15.76157 5.61605 -0.102985 -0.031568 -0.007094 3.93558 15.04776 1.65726 0.003761 0.020796 -0.013502 3.32330 4.42666 6.51231 0.005684 0.005209 0.001490 5.23739 4.40827 1.68715 0.001721 -0.006693 -0.001115 5.83486 15.05235 1.13672 -0.022460 0.012954 0.019130 3.32017 4.40439 1.09725 0.002628 -0.006178 0.001276 5.23960 4.43970 7.09212 0.004911 -0.006849 -0.000988 3.32332 19.10382 7.14554 -0.007625 -0.214694 0.004280 3.41589 17.42394 7.01433 -0.160771 -0.069767 0.374007 6.06735 17.19688 7.76019 -0.206800 -0.079187 0.034862 2.29002 17.22852 4.10408 -0.097985 -0.021560 -0.012800 4.19007 17.23100 9.52968 0.091714 -0.094694 0.037057 1.06480 16.89937 6.14195 -0.029332 -0.104539 -0.075568 3.30563 20.06436 7.18767 -0.029150 0.377614 0.037831 4.32987 17.41652 5.31589 0.018605 -0.535948 -0.418474 ----------------------------------------------------------------------------------- total drift: 0.033929 0.045345 0.054444 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -445.4181943055 eV energy without entropy= -445.3809781247 energy(sigma->0) = -445.40578891 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.924 0.057 1.705 2 0.723 0.927 0.061 1.711 3 0.724 0.925 0.057 1.706 4 0.723 0.932 0.062 1.718 5 0.706 0.922 0.163 1.791 6 0.710 0.925 0.153 1.788 7 0.726 0.938 0.059 1.723 8 0.706 0.915 0.148 1.769 9 0.726 0.940 0.059 1.725 10 0.706 0.916 0.148 1.771 11 0.597 0.896 0.466 1.959 12 0.725 0.927 0.057 1.709 13 0.723 0.930 0.062 1.715 14 0.725 0.922 0.057 1.704 15 0.724 0.917 0.060 1.701 16 0.711 0.927 0.152 1.789 17 0.706 0.924 0.164 1.794 18 0.725 0.921 0.056 1.702 19 0.706 0.917 0.149 1.772 20 0.727 0.912 0.054 1.693 21 0.706 0.914 0.148 1.768 22 0.724 0.925 0.057 1.707 23 0.723 0.923 0.060 1.707 24 0.724 0.924 0.057 1.705 25 0.723 0.931 0.062 1.716 26 0.704 0.915 0.169 1.789 27 0.712 0.923 0.152 1.786 28 0.726 0.944 0.060 1.730 29 0.706 0.914 0.148 1.768 30 0.726 0.940 0.059 1.725 31 0.706 0.916 0.148 1.771 32 0.725 0.923 0.057 1.705 33 0.723 0.931 0.062 1.716 34 0.725 0.925 0.057 1.707 35 0.723 0.923 0.060 1.706 36 0.710 0.935 0.154 1.799 37 0.704 0.916 0.165 1.785 38 0.725 0.918 0.055 1.699 39 0.706 0.917 0.149 1.772 40 0.725 0.919 0.056 1.699 41 0.706 0.915 0.148 1.770 42 0.627 0.948 0.481 2.055 43 1.237 2.962 0.005 4.204 44 1.248 2.935 0.009 4.192 45 1.247 2.932 0.009 4.188 46 1.247 2.931 0.009 4.187 47 1.247 2.937 0.009 4.193 48 1.249 2.929 0.010 4.188 49 1.247 2.931 0.009 4.188 50 1.247 2.932 0.009 4.188 51 1.245 2.938 0.010 4.193 52 1.248 2.934 0.009 4.191 53 1.247 2.932 0.009 4.188 54 1.247 2.931 0.009 4.188 55 1.247 2.935 0.009 4.192 56 1.236 2.971 0.005 4.212 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 0.143 63 0.145 0.005 0.000 0.151 64 0.139 0.006 0.000 0.145 65 0.139 0.006 0.000 0.145 66 0.145 0.006 0.000 0.151 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 0.137 0.007 0.001 0.145 74 1.033 2.007 0.008 3.048 75 1.474 3.747 0.006 5.227 76 1.474 3.751 0.006 5.231 77 1.475 3.746 0.006 5.227 78 1.471 3.752 0.004 5.227 79 1.471 3.750 0.007 5.228 80 1.491 3.653 0.004 5.148 -------------------------------------------------- tot 61.83 110.28 4.99 177.11 total amount of memory used by VASP MPI-rank0 810225. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9210. 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): 786.842 User time (sec): 785.059 System time (sec): 1.784 Elapsed time (sec): 786.904 Maximum memory used (kb): 1593244. Average memory used (kb): N/A Minor page faults: 177010 Major page faults: 0 Voluntary context switches: 8400