vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.19 19:50:38 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 2.37 19 2.38 2 0.850 0.385 0.444- 4 2.35 25 2.35 12 2.36 18 2.37 3 0.099 0.307 0.192- 4 2.36 1 2.37 22 2.37 10 2.39 4 0.099 0.384 0.318- 9 2.34 2 2.35 23 2.35 3 2.36 5 0.856 0.541 0.437- 51 1.68 6 2.35 27 2.35 18 2.38 6 0.103 0.538 0.307- 44 1.69 26 2.35 5 2.35 9 2.36 7 0.850 0.459 0.066- 13 2.34 9 2.35 30 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 0.100 0.459 0.192- 4 2.34 28 2.35 7 2.35 6 2.36 10 0.095 0.229 0.314- 46 1.69 8 2.36 29 2.36 3 2.39 11 0.318 0.655 0.521- 76 1.59 43 1.61 78 1.61 74 1.77 12 0.849 0.308 0.565- 2 2.36 34 2.37 14 2.37 8 2.39 13 0.850 0.384 0.938- 7 2.34 35 2.35 15 2.35 1 2.36 14 0.099 0.309 0.694- 12 2.37 32 2.37 15 2.37 21 2.40 15 0.100 0.387 0.813- 13 2.35 33 2.35 14 2.37 20 2.39 16 0.851 0.538 0.948- 55 1.69 17 2.35 37 2.35 7 2.37 17 0.104 0.542 0.826- 48 1.67 36 2.33 16 2.35 20 2.41 18 0.851 0.464 0.563- 20 2.36 40 2.36 2 2.37 5 2.38 19 0.845 0.229 0.942- 57 1.69 21 2.36 41 2.36 1 2.38 20 0.100 0.467 0.692- 18 2.36 38 2.36 15 2.39 17 2.41 21 0.096 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.40 22 0.349 0.308 0.063- 33 2.36 24 2.37 3 2.37 39 2.38 23 0.349 0.386 0.444- 4 2.35 25 2.35 32 2.36 38 2.37 24 0.599 0.308 0.192- 25 2.36 22 2.37 1 2.37 31 2.39 25 0.600 0.384 0.319- 30 2.34 2 2.35 23 2.35 24 2.36 26 0.355 0.538 0.430- 43 1.69 27 2.34 6 2.35 38 2.37 27 0.608 0.539 0.309- 52 1.69 26 2.34 5 2.35 30 2.37 28 0.352 0.458 0.069- 36 2.34 33 2.34 9 2.35 30 2.35 29 0.345 0.230 0.442- 45 1.69 31 2.36 10 2.36 32 2.39 30 0.602 0.459 0.194- 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 2.36 34 2.37 14 2.37 29 2.39 33 0.350 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 12 2.37 32 2.37 41 2.39 35 0.599 0.386 0.813- 13 2.35 33 2.35 34 2.36 40 2.38 36 0.350 0.536 0.952- 47 1.69 17 2.33 28 2.34 37 2.34 37 0.597 0.539 0.825- 56 1.69 36 2.34 16 2.35 40 2.38 38 0.350 0.464 0.564- 40 2.36 20 2.36 26 2.37 23 2.37 39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38 40 0.600 0.464 0.691- 38 2.36 18 2.36 35 2.38 37 2.38 41 0.595 0.230 0.815- 58 1.69 39 2.36 19 2.36 34 2.39 42 0.602 0.659 0.739- 77 1.59 75 1.59 56 1.60 74 1.79 43 0.355 0.593 0.519- 11 1.61 26 1.69 44 0.111 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 0.364 0.589 0.047- 62 1.01 36 1.69 48 0.142 0.602 0.768- 63 0.98 17 1.67 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 0.858 0.592 0.533- 66 0.97 5 1.68 52 0.614 0.591 0.213- 67 1.01 27 1.69 53 0.834 0.178 0.541- 60 1.00 8 1.69 54 0.585 0.178 0.216- 69 1.00 31 1.69 55 0.861 0.590 0.044- 70 1.01 16 1.69 56 0.594 0.596 0.743- 42 1.60 37 1.69 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 0.012 0.593 0.150- 44 1.01 60 0.933 0.175 0.601- 53 1.00 61 0.183 0.174 0.156- 46 1.00 62 0.264 0.594 0.106- 47 1.01 63 0.051 0.620 0.721- 48 0.98 64 0.933 0.174 0.101- 57 1.00 65 0.184 0.176 0.654- 50 1.01 66 0.940 0.621 0.519- 51 0.97 67 0.514 0.594 0.152- 52 1.01 68 0.434 0.175 0.601- 45 1.00 69 0.683 0.174 0.156- 54 1.00 70 0.762 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 0.431 0.754 0.657- 79 0.94 74 0.471 0.687 0.619- 80 1.51 11 1.77 42 1.79 75 0.796 0.680 0.717- 42 1.59 76 0.314 0.680 0.386- 11 1.59 77 0.538 0.683 0.867- 42 1.59 78 0.127 0.669 0.573- 11 1.61 79 0.430 0.791 0.666- 73 0.94 80 0.603 0.701 0.520- 74 1.51 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) 0.849138210 0.307645020 0.063361430 0.849814200 0.385188330 0.444055090 0.099098990 0.307474280 0.192284950 0.099146180 0.383577450 0.318256220 0.856389000 0.540518170 0.436960310 0.102574680 0.537523320 0.307187170 0.849950060 0.458939750 0.065771370 0.845339680 0.229724850 0.442021080 0.099736480 0.458637500 0.192028970 0.095182160 0.228986610 0.314044410 0.318463020 0.655469550 0.520831010 0.849424970 0.308001100 0.565402190 0.849586540 0.384192190 0.938410110 0.099386750 0.309011970 0.693617290 0.100110540 0.387450710 0.813218140 0.850579120 0.537807480 0.948087680 0.104128940 0.542294470 0.826025260 0.851008800 0.463775320 0.563364900 0.845339170 0.228971660 0.942448160 0.099839210 0.466514940 0.692023800 0.095540270 0.230011380 0.815110710 0.349117350 0.307649500 0.063397950 0.349093940 0.385607660 0.443688930 0.599092430 0.307759510 0.192324290 0.599888360 0.383850070 0.318742170 0.354640830 0.538001560 0.430107260 0.608111590 0.538880790 0.308985970 0.351619070 0.458425020 0.068603450 0.345230190 0.229617940 0.441832920 0.602044100 0.459462620 0.193958850 0.595337150 0.229287760 0.314139390 0.348893780 0.308122540 0.564920200 0.350004540 0.384322360 0.939204960 0.598994430 0.308385310 0.692991950 0.599425200 0.386292190 0.813081940 0.350165370 0.536311320 0.952170510 0.597488210 0.538934280 0.824984090 0.349593750 0.463984200 0.564012070 0.345506540 0.228949980 0.942594660 0.600431270 0.464386760 0.690646170 0.595324390 0.229676850 0.814880660 0.601831700 0.658773610 0.738860350 0.354539240 0.592948100 0.518748450 0.111240460 0.590157360 0.211595290 0.334634850 0.178093350 0.540617770 0.084272740 0.177150160 0.216137940 0.364456930 0.589188070 0.046508880 0.141650380 0.602235510 0.767953130 0.334409670 0.177286050 0.040930530 0.084626170 0.179192560 0.714378230 0.857715290 0.592372710 0.533177410 0.613677370 0.591331380 0.213216250 0.834376420 0.178263170 0.540941800 0.584630450 0.177530720 0.216032450 0.860879400 0.590293770 0.044125060 0.593592980 0.595585970 0.742756810 0.834522590 0.177307980 0.040775100 0.584525420 0.178675750 0.714688530 0.012205860 0.593190720 0.150379670 0.933405130 0.175246660 0.601315350 0.183086210 0.173841150 0.155811100 0.263872920 0.593680410 0.105514200 0.051176750 0.620273330 0.720640730 0.933322910 0.173964140 0.101107630 0.183924680 0.175744900 0.654334810 0.939729280 0.621200090 0.519454750 0.513661810 0.593746840 0.152419150 0.433588670 0.174862900 0.600955270 0.683431050 0.174188940 0.155709920 0.761978030 0.594048030 0.105043600 0.433237150 0.174034610 0.101259370 0.683673120 0.175453810 0.654449500 0.431443510 0.754162600 0.656630630 0.471201900 0.687030880 0.618700930 0.795691240 0.679587500 0.716753700 0.313522400 0.680251780 0.386485710 0.538469260 0.682779760 0.866780440 0.127199770 0.669413760 0.573176610 0.429698470 0.791149540 0.666403260 0.603161040 0.700571450 0.519702340 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) 0.84913821 0.30764502 0.06336143 0.84981420 0.38518833 0.44405509 0.09909899 0.30747428 0.19228495 0.09914618 0.38357745 0.31825622 0.85638900 0.54051817 0.43696031 0.10257468 0.53752332 0.30718717 0.84995006 0.45893975 0.06577137 0.84533968 0.22972485 0.44202108 0.09973648 0.45863750 0.19202897 0.09518216 0.22898661 0.31404441 0.31846302 0.65546955 0.52083101 0.84942497 0.30800110 0.56540219 0.84958654 0.38419219 0.93841011 0.09938675 0.30901197 0.69361729 0.10011054 0.38745071 0.81321814 0.85057912 0.53780748 0.94808768 0.10412894 0.54229447 0.82602526 0.85100880 0.46377532 0.56336490 0.84533917 0.22897166 0.94244816 0.09983921 0.46651494 0.69202380 0.09554027 0.23001138 0.81511071 0.34911735 0.30764950 0.06339795 0.34909394 0.38560766 0.44368893 0.59909243 0.30775951 0.19232429 0.59988836 0.38385007 0.31874217 0.35464083 0.53800156 0.43010726 0.60811159 0.53888079 0.30898597 0.35161907 0.45842502 0.06860345 0.34523019 0.22961794 0.44183292 0.60204410 0.45946262 0.19395885 0.59533715 0.22928776 0.31413939 0.34889378 0.30812254 0.56492020 0.35000454 0.38432236 0.93920496 0.59899443 0.30838531 0.69299195 0.59942520 0.38629219 0.81308194 0.35016537 0.53631132 0.95217051 0.59748821 0.53893428 0.82498409 0.34959375 0.46398420 0.56401207 0.34550654 0.22894998 0.94259466 0.60043127 0.46438676 0.69064617 0.59532439 0.22967685 0.81488066 0.60183170 0.65877361 0.73886035 0.35453924 0.59294810 0.51874845 0.11124046 0.59015736 0.21159529 0.33463485 0.17809335 0.54061777 0.08427274 0.17715016 0.21613794 0.36445693 0.58918807 0.04650888 0.14165038 0.60223551 0.76795313 0.33440967 0.17728605 0.04093053 0.08462617 0.17919256 0.71437823 0.85771529 0.59237271 0.53317741 0.61367737 0.59133138 0.21321625 0.83437642 0.17826317 0.54094180 0.58463045 0.17753072 0.21603245 0.86087940 0.59029377 0.04412506 0.59359298 0.59558597 0.74275681 0.83452259 0.17730798 0.04077510 0.58452542 0.17867575 0.71468853 0.01220586 0.59319072 0.15037967 0.93340513 0.17524666 0.60131535 0.18308621 0.17384115 0.15581110 0.26387292 0.59368041 0.10551420 0.05117675 0.62027333 0.72064073 0.93332291 0.17396414 0.10110763 0.18392468 0.17574490 0.65433481 0.93972928 0.62120009 0.51945475 0.51366181 0.59374684 0.15241915 0.43358867 0.17486290 0.60095527 0.68343105 0.17418894 0.15570992 0.76197803 0.59404803 0.10504360 0.43323715 0.17403461 0.10125937 0.68367312 0.17545381 0.65444950 0.43144351 0.75416260 0.65663063 0.47120190 0.68703088 0.61870093 0.79569124 0.67958750 0.71675370 0.31352240 0.68025178 0.38648571 0.53846926 0.68277976 0.86678044 0.12719977 0.66941376 0.57317661 0.42969847 0.79114954 0.66640326 0.60316104 0.70057145 0.51970234 position of ions in cartesian coordinates (Angst): 6.50703102 7.79147931 0.68666429 6.51221120 9.75535668 4.81234046 0.75940547 7.78715511 2.08384200 0.75976709 9.71455921 3.44902540 6.56259455 13.68927128 4.73545249 0.78604003 13.61342311 3.32906723 6.51325230 11.62319990 0.71278144 6.47792250 5.81805750 4.79029737 0.76429062 11.61554505 2.08106788 0.72939041 5.79936068 3.40338092 2.44041397 16.60055292 5.64438107 6.50922849 7.80049746 6.12741054 6.51046661 9.73012824 10.16979435 0.76161060 7.82609895 7.51691091 0.76715708 9.81265417 8.81305642 6.51807285 13.62061980 10.27467269 0.79795048 13.73425821 8.95185051 6.52136554 11.74566651 6.10533190 6.47791859 5.79898206 10.21355575 0.76507785 11.81505067 7.49964185 0.73213464 5.82531421 8.83356669 2.67532116 7.79159277 0.68706007 2.67514177 9.76597672 4.80837229 4.59090520 7.79437890 2.08426834 4.59700449 9.72146364 3.45429177 2.71764814 13.62553511 4.66118420 4.66001993 13.64780266 3.34856129 2.69449210 11.61016374 0.74347342 2.64553347 5.81534987 4.78825823 4.61352414 11.63644221 2.10198249 4.56212811 5.80698767 3.40441025 2.67360793 7.80357307 6.12218709 2.68211979 9.73342495 10.17840834 4.59015422 7.81022804 7.51013394 4.59345525 9.78331326 8.81158039 2.68335225 13.58272775 10.31891938 4.57861190 13.64915736 8.94056708 2.67897187 11.75095665 6.11234545 2.64765117 5.79843298 10.21514341 4.60116487 11.76115196 7.48471211 4.56203033 5.81684184 8.83107358 4.61189650 16.68423220 8.00722172 2.71686965 15.01712217 5.62181183 0.85244677 14.94644333 2.29311317 2.56434032 4.51042780 5.85881533 0.64579043 4.48654038 2.34234305 2.79286990 14.92189490 0.50402882 1.08548103 15.25233697 8.32250774 2.56261474 4.48998196 0.44357480 0.64849880 4.53826661 7.74190262 6.57275804 15.00254973 5.77818222 4.70267105 14.97617680 2.31067994 6.39390994 4.51472870 5.86232693 4.48008160 4.49617852 2.34119983 6.59700493 14.94989808 0.47819475 4.54876237 15.08392939 8.04944867 6.39503006 4.49053736 0.44189036 4.47927675 4.52517778 7.74526542 0.09353473 15.02326681 1.62970358 7.15277685 4.43833196 6.51661079 1.40300794 4.40273573 1.68856540 2.02208457 15.03566880 1.14348482 0.39217255 15.70916641 7.80977096 7.15214679 4.40585060 1.09572967 1.40943322 4.45095049 7.09119646 7.20123945 15.73263772 5.62946618 3.93624182 15.03735122 1.65180596 3.32263334 4.42861278 6.51270851 5.23720048 4.41154393 1.68746889 5.83911384 15.04497922 1.13838480 3.31993960 4.40763534 1.09737412 5.23905549 4.44357828 7.09243939 3.30619476 19.10007284 7.11607686 3.61086728 17.39988147 6.70502284 6.09746154 17.21136894 7.76764620 2.40255350 17.22819263 4.18844613 4.12634379 17.29221676 9.39352499 0.97474456 16.95370677 6.21166395 3.29282235 20.03681148 7.22198539 4.62208337 17.74281266 5.63214938 -------------------------------------------------------------------------------------------------------- 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 810241. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9226. 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 2372 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 : 1704 total energy-change (2. order) : 0.2094073E+04 (-0.1161159E+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 = 23420.55221799 -Hartree energ DENC = -37597.44620657 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.29444437 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.01618983 eigenvalues EBANDS = -539.39900395 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2094.07261490 eV energy without entropy = 2094.08880473 energy(sigma->0) = 2094.07801151 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2136 total energy-change (2. order) :-0.2234465E+04 (-0.2146449E+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 = 23420.55221799 -Hartree energ DENC = -37597.44620657 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.29444437 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00667846 eigenvalues EBANDS = -2773.88656415 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -140.39207702 eV energy without entropy = -140.39875547 energy(sigma->0) = -140.39430317 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) :-0.3220914E+03 (-0.3189238E+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 = 23420.55221799 -Hartree energ DENC = -37597.44620657 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.29444437 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00332457 eigenvalues EBANDS = -3095.97456179 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -462.48342855 eV energy without entropy = -462.48675312 energy(sigma->0) = -462.48453674 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) :-0.1229860E+02 (-0.1223670E+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 = 23420.55221799 -Hartree energ DENC = -37597.44620657 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.29444437 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00351796 eigenvalues EBANDS = -3108.27335549 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -474.78202885 eV energy without entropy = -474.78554681 energy(sigma->0) = -474.78320151 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2088 total energy-change (2. order) :-0.4589868E+00 (-0.4585985E+00) number of electron 325.9999976 magnetization augmentation part 11.8138677 magnetization Broyden mixing: rms(total) = 0.42075E+01 rms(broyden)= 0.42034E+01 rms(prec ) = 0.43618E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23420.55221799 -Hartree energ DENC = -37597.44620657 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.29444437 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00352602 eigenvalues EBANDS = -3108.73235039 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -475.24101569 eV energy without entropy = -475.24454171 energy(sigma->0) = -475.24219103 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.2925942E+02 (-0.1256480E+02) number of electron 325.9999977 magnetization augmentation part 9.4803513 magnetization Broyden mixing: rms(total) = 0.24792E+01 rms(broyden)= 0.24783E+01 rms(prec ) = 0.25059E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0700 1.0700 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23420.55221799 -Hartree energ DENC = -37989.25246355 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.14370549 PAW double counting = 19880.46949338 -19210.99825693 entropy T*S EENTRO = 0.00398522 eigenvalues EBANDS = -2706.78214839 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.98159258 eV energy without entropy = -445.98557780 energy(sigma->0) = -445.98292099 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1744 total energy-change (2. order) :-0.1612851E+00 (-0.1587404E+01) number of electron 325.9999976 magnetization augmentation part 8.9181844 magnetization Broyden mixing: rms(total) = 0.10496E+01 rms(broyden)= 0.10494E+01 rms(prec ) = 0.10746E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1983 1.1983 1.1983 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23420.55221799 -Hartree energ DENC = -38057.49881577 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.00995627 PAW double counting = 28210.66623017 -27541.26290492 entropy T*S EENTRO = 0.00335450 eigenvalues EBANDS = -2644.49479008 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.14287763 eV energy without entropy = -446.14623214 energy(sigma->0) = -446.14399580 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 2096 total energy-change (2. order) : 0.5014299E+00 (-0.1867454E+00) number of electron 325.9999977 magnetization augmentation part 9.1448265 magnetization Broyden mixing: rms(total) = 0.44685E+00 rms(broyden)= 0.44680E+00 rms(prec ) = 0.46035E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4730 1.0385 1.0385 2.3421 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23420.55221799 -Hartree energ DENC = -38071.72704271 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.90905425 PAW double counting = 31547.07976033 -30877.40566504 entropy T*S EENTRO = 0.00320655 eigenvalues EBANDS = -2631.93485333 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.64144775 eV energy without entropy = -445.64465430 energy(sigma->0) = -445.64251660 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) : 0.5178466E-01 (-0.5225596E-01) number of electron 325.9999978 magnetization augmentation part 9.2012946 magnetization Broyden mixing: rms(total) = 0.85402E-01 rms(broyden)= 0.85363E-01 rms(prec ) = 0.90689E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4327 2.5025 1.0919 1.0919 1.0442 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23420.55221799 -Hartree energ DENC = -38118.86278488 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.07207168 PAW double counting = 34601.10195988 -33931.63986406 entropy T*S EENTRO = 0.00323256 eigenvalues EBANDS = -2588.69837046 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.58966309 eV energy without entropy = -445.59289565 energy(sigma->0) = -445.59074061 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 2008 total energy-change (2. order) :-0.8671709E-02 (-0.1296528E-01) number of electron 325.9999977 magnetization augmentation part 9.1559434 magnetization Broyden mixing: rms(total) = 0.51286E-01 rms(broyden)= 0.51246E-01 rms(prec ) = 0.54874E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4579 2.4095 1.7639 0.9832 1.0663 1.0663 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23420.55221799 -Hartree energ DENC = -38129.80811057 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.83008649 PAW double counting = 34979.86441869 -34310.36381145 entropy T*S EENTRO = 0.00322413 eigenvalues EBANDS = -2578.55823428 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.59833480 eV energy without entropy = -445.60155893 energy(sigma->0) = -445.59940951 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) :-0.4321853E-02 (-0.2118713E-02) number of electron 325.9999977 magnetization augmentation part 9.1697338 magnetization Broyden mixing: rms(total) = 0.19642E-01 rms(broyden)= 0.19625E-01 rms(prec ) = 0.23151E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4413 2.5428 1.9175 1.1065 0.9968 1.0422 1.0422 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23420.55221799 -Hartree energ DENC = -38128.88175914 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.70547997 PAW double counting = 34823.05324556 -34153.42480890 entropy T*S EENTRO = 0.00320960 eigenvalues EBANDS = -2579.49211594 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.60265665 eV energy without entropy = -445.60586625 energy(sigma->0) = -445.60372652 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 1912 total energy-change (2. order) :-0.2313916E-02 (-0.5508999E-03) number of electron 325.9999977 magnetization augmentation part 9.1724611 magnetization Broyden mixing: rms(total) = 0.11320E-01 rms(broyden)= 0.11315E-01 rms(prec ) = 0.14533E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5026 2.7938 2.4581 0.9526 1.1115 1.1115 1.0454 1.0454 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23420.55221799 -Hartree energ DENC = -38131.53872858 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.86942146 PAW double counting = 34818.12891614 -34148.50463276 entropy T*S EENTRO = 0.00320855 eigenvalues EBANDS = -2576.99724758 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.60497057 eV energy without entropy = -445.60817912 energy(sigma->0) = -445.60604008 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) :-0.2560438E-02 (-0.3197901E-03) number of electron 325.9999977 magnetization augmentation part 9.1671260 magnetization Broyden mixing: rms(total) = 0.68097E-02 rms(broyden)= 0.68036E-02 rms(prec ) = 0.91274E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4065 2.6868 2.3261 1.0414 1.0414 1.0812 1.0812 0.9969 0.9969 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23420.55221799 -Hartree energ DENC = -38133.41119517 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.96285537 PAW double counting = 34786.67863771 -34117.04589360 entropy T*S EENTRO = 0.00320406 eigenvalues EBANDS = -2575.22923158 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.60753101 eV energy without entropy = -445.61073506 energy(sigma->0) = -445.60859902 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) :-0.7183143E-03 (-0.5177556E-04) number of electron 325.9999977 magnetization augmentation part 9.1700578 magnetization Broyden mixing: rms(total) = 0.47580E-02 rms(broyden)= 0.47557E-02 rms(prec ) = 0.72767E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3950 2.7770 2.2684 1.4776 1.0549 1.0549 1.1110 1.1110 0.9727 0.7276 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23420.55221799 -Hartree energ DENC = -38133.23844934 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.95328138 PAW double counting = 34783.37414978 -34113.74259619 entropy T*S EENTRO = 0.00320417 eigenvalues EBANDS = -2575.39193133 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.60824932 eV energy without entropy = -445.61145349 energy(sigma->0) = -445.60931738 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 1928 total energy-change (2. order) :-0.1908951E-02 (-0.5233479E-04) number of electron 325.9999977 magnetization augmentation part 9.1700374 magnetization Broyden mixing: rms(total) = 0.32535E-02 rms(broyden)= 0.32508E-02 rms(prec ) = 0.51580E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4836 3.3312 2.4371 2.2269 0.9965 0.9965 1.0526 1.0526 1.0908 0.8797 0.7726 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23420.55221799 -Hartree energ DENC = -38133.70115771 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.97995399 PAW double counting = 34775.81697590 -34106.19469798 entropy T*S EENTRO = 0.00320403 eigenvalues EBANDS = -2574.94852869 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.61015827 eV energy without entropy = -445.61336230 energy(sigma->0) = -445.61122628 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1904 total energy-change (2. order) :-0.2421682E-02 (-0.4088911E-04) number of electron 325.9999977 magnetization augmentation part 9.1705241 magnetization Broyden mixing: rms(total) = 0.31699E-02 rms(broyden)= 0.31688E-02 rms(prec ) = 0.38898E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5198 3.8049 2.5361 2.4126 1.0064 1.0064 1.0423 1.0423 1.0329 1.0329 0.9598 0.8409 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23420.55221799 -Hartree energ DENC = -38133.91106853 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.99034280 PAW double counting = 34765.72825964 -34096.10829071 entropy T*S EENTRO = 0.00320278 eigenvalues EBANDS = -2574.74911814 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.61257995 eV energy without entropy = -445.61578273 energy(sigma->0) = -445.61364755 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 2000 total energy-change (2. order) :-0.1067556E-02 (-0.3010241E-04) number of electron 325.9999977 magnetization augmentation part 9.1715748 magnetization Broyden mixing: rms(total) = 0.19106E-02 rms(broyden)= 0.19086E-02 rms(prec ) = 0.23495E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5153 4.0415 2.5681 2.4788 1.1017 1.1017 1.0936 1.0936 1.0585 0.9881 0.9881 0.8351 0.8351 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23420.55221799 -Hartree energ DENC = -38133.80969936 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.99012103 PAW double counting = 34770.57823037 -34100.95777915 entropy T*S EENTRO = 0.00320253 eigenvalues EBANDS = -2574.85181512 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.61364751 eV energy without entropy = -445.61685004 energy(sigma->0) = -445.61471502 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 1960 total energy-change (2. order) :-0.5814048E-03 (-0.1632346E-04) number of electron 325.9999977 magnetization augmentation part 9.1715324 magnetization Broyden mixing: rms(total) = 0.22653E-02 rms(broyden)= 0.22636E-02 rms(prec ) = 0.24907E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5896 5.0036 2.7311 2.3008 1.8010 0.9868 0.9868 0.9999 0.9999 1.0703 1.0703 1.0532 0.8306 0.8306 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23420.55221799 -Hartree energ DENC = -38133.61499371 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.98821806 PAW double counting = 34779.14835363 -34109.52759064 entropy T*S EENTRO = 0.00320265 eigenvalues EBANDS = -2575.04551111 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.61422891 eV energy without entropy = -445.61743156 energy(sigma->0) = -445.61529646 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.2638843E-03 (-0.4309922E-05) number of electron 325.9999977 magnetization augmentation part 9.1710727 magnetization Broyden mixing: rms(total) = 0.17779E-02 rms(broyden)= 0.17776E-02 rms(prec ) = 0.19242E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6819 6.1822 2.9693 2.3621 2.3621 1.0409 1.0409 0.9061 0.9061 0.9922 0.9922 0.9302 0.9302 0.9657 0.9657 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23420.55221799 -Hartree energ DENC = -38133.49772557 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.98717518 PAW double counting = 34781.49192371 -34111.87109688 entropy T*S EENTRO = 0.00320279 eigenvalues EBANDS = -2575.16206423 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.61449280 eV energy without entropy = -445.61769559 energy(sigma->0) = -445.61556039 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.1375387E-03 (-0.5557178E-05) number of electron 325.9999977 magnetization augmentation part 9.1712666 magnetization Broyden mixing: rms(total) = 0.61101E-03 rms(broyden)= 0.60937E-03 rms(prec ) = 0.70500E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6608 6.5540 3.0694 2.3676 2.3185 1.0358 1.0358 0.9834 0.9834 1.0310 1.0310 0.9536 0.9536 0.9524 0.9524 0.6905 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23420.55221799 -Hartree energ DENC = -38133.30987229 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.98309501 PAW double counting = 34782.76411427 -34113.14154858 entropy T*S EENTRO = 0.00320301 eigenvalues EBANDS = -2575.34771395 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.61463034 eV energy without entropy = -445.61783334 energy(sigma->0) = -445.61569800 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1144 total energy-change (2. order) :-0.4556310E-04 (-0.8905816E-06) number of electron 325.9999977 magnetization augmentation part 9.1710499 magnetization Broyden mixing: rms(total) = 0.41013E-03 rms(broyden)= 0.40989E-03 rms(prec ) = 0.49201E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6521 6.7476 3.0737 2.4742 2.2432 1.0638 1.0638 1.2498 1.2498 0.9850 0.9850 0.9543 0.9543 0.8932 0.8932 0.8009 0.8009 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23420.55221799 -Hartree energ DENC = -38133.25328391 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.98356967 PAW double counting = 34782.38801206 -34112.76596518 entropy T*S EENTRO = 0.00320302 eigenvalues EBANDS = -2575.40430375 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.61467590 eV energy without entropy = -445.61787892 energy(sigma->0) = -445.61574357 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1120 total energy-change (2. order) :-0.4360804E-04 (-0.3922888E-06) number of electron 325.9999977 magnetization augmentation part 9.1709619 magnetization Broyden mixing: rms(total) = 0.30269E-03 rms(broyden)= 0.30256E-03 rms(prec ) = 0.36610E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6851 7.2647 3.1202 2.4198 2.4198 1.6636 1.0247 1.0247 0.9952 0.9952 1.0552 1.0552 1.1016 1.1016 0.9014 0.9014 0.8517 0.7513 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23420.55221799 -Hartree energ DENC = -38133.17578303 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.98352317 PAW double counting = 34781.28772198 -34111.66550956 entropy T*S EENTRO = 0.00320297 eigenvalues EBANDS = -2575.48196724 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.61471951 eV energy without entropy = -445.61792248 energy(sigma->0) = -445.61578717 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1128 total energy-change (2. order) :-0.3391740E-04 (-0.1995179E-06) number of electron 325.9999977 magnetization augmentation part 9.1709506 magnetization Broyden mixing: rms(total) = 0.21459E-03 rms(broyden)= 0.21453E-03 rms(prec ) = 0.25699E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7209 7.4947 3.4610 2.4975 2.3356 2.3356 1.0558 1.0558 1.1721 1.1721 0.9959 0.9959 0.9096 0.9096 1.0378 1.0378 0.8813 0.8813 0.7461 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23420.55221799 -Hartree energ DENC = -38133.08842747 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.98289705 PAW double counting = 34779.86680743 -34110.24465404 entropy T*S EENTRO = 0.00320294 eigenvalues EBANDS = -2575.56867153 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.61475342 eV energy without entropy = -445.61795636 energy(sigma->0) = -445.61582107 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1104 total energy-change (2. order) :-0.2275104E-04 (-0.2520363E-06) number of electron 325.9999977 magnetization augmentation part 9.1710031 magnetization Broyden mixing: rms(total) = 0.16000E-03 rms(broyden)= 0.15987E-03 rms(prec ) = 0.18044E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7326 7.7200 3.7823 2.8784 2.2965 2.2965 1.0335 1.0335 1.1707 1.1707 0.9996 0.9996 1.1257 1.1257 0.8918 0.8918 0.9421 0.9421 0.8093 0.8093 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23420.55221799 -Hartree energ DENC = -38133.00214601 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.98191439 PAW double counting = 34779.13924489 -34109.51722299 entropy T*S EENTRO = 0.00320292 eigenvalues EBANDS = -2575.65386157 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.61477618 eV energy without entropy = -445.61797909 energy(sigma->0) = -445.61584382 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 984 total energy-change (2. order) :-0.9062060E-05 (-0.1467385E-06) number of electron 325.9999977 magnetization augmentation part 9.1710031 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23420.55221799 -Hartree energ DENC = -38132.97228720 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.98224401 PAW double counting = 34779.40684816 -34109.78484551 entropy T*S EENTRO = 0.00320291 eigenvalues EBANDS = -2575.68403981 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.61478524 eV energy without entropy = -445.61798814 energy(sigma->0) = -445.61585287 -------------------------------------------------------------------------------------------------------- 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 -89.2969 2 -89.3330 3 -89.2943 4 -89.3106 5 -89.6506 6 -89.6060 7 -89.2077 8 -89.6509 9 -89.2096 10 -89.6455 11 -91.5854 12 -89.2569 13 -89.3100 14 -89.2754 15 -89.3796 16 -89.5716 17 -89.5798 18 -89.3362 19 -89.6415 20 -89.3668 21 -89.6531 22 -89.2910 23 -89.3554 24 -89.2976 25 -89.3116 26 -89.8211 27 -89.5962 28 -89.1726 29 -89.6548 30 -89.2088 31 -89.6449 32 -89.2652 33 -89.3148 34 -89.2681 35 -89.3640 36 -89.4958 37 -89.8134 38 -89.3744 39 -89.6392 40 -89.3895 41 -89.6509 42 -91.3691 43 -76.9965 44 -76.4967 45 -76.4655 46 -76.4670 47 -76.4202 48 -76.4277 49 -76.4665 50 -76.4699 51 -76.4959 52 -76.4748 53 -76.4580 54 -76.4657 55 -76.4715 56 -76.8611 57 -76.4687 58 -76.4612 59 -39.6995 60 -39.7796 61 -39.8098 62 -39.6787 63 -40.4165 64 -39.8098 65 -39.7830 66 -40.6053 67 -39.6372 68 -39.7887 69 -39.8085 70 -39.6895 71 -39.8093 72 -39.7772 73 -39.5815 74 -71.1414 75 -81.4711 76 -81.4938 77 -81.2841 78 -81.9809 79 -79.1243 80 -81.8375 E-fermi : -0.0669 XC(G=0): -5.5279 alpha+bet : -5.7814 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -26.3084 2.00000 2 -25.9833 2.00000 3 -25.7517 2.00000 4 -25.5362 2.00000 5 -25.2989 2.00000 6 -23.5793 2.00000 7 -21.2689 2.00000 8 -21.2001 2.00000 9 -21.1570 2.00000 10 -21.0674 2.00000 11 -20.8879 2.00000 12 -20.7892 2.00000 13 -20.6980 2.00000 14 -20.6873 2.00000 15 -20.6711 2.00000 16 -20.6695 2.00000 17 -20.6676 2.00000 18 -20.6659 2.00000 19 -20.6636 2.00000 20 -20.2321 2.00000 21 -20.1714 2.00000 22 -20.1281 2.00000 23 -16.6142 2.00000 24 -11.8762 2.00000 25 -11.2677 2.00000 26 -11.0745 2.00000 27 -10.8095 2.00000 28 -10.7628 2.00000 29 -10.6040 2.00000 30 -10.3793 2.00000 31 -10.3059 2.00000 32 -10.2083 2.00000 33 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2.00000 86 -5.9035 2.00000 87 -5.8440 2.00000 88 -5.7725 2.00000 89 -5.6957 2.00000 90 -5.5788 2.00000 91 -5.4500 2.00000 92 -5.3578 2.00000 93 -5.3232 2.00000 94 -5.2258 2.00000 95 -5.2044 2.00000 96 -5.1569 2.00000 97 -5.0814 2.00000 98 -5.0570 2.00000 99 -4.9166 2.00000 100 -4.8194 2.00000 101 -4.7837 2.00000 102 -4.7168 2.00000 103 -4.6113 2.00000 104 -4.5442 2.00000 105 -4.5020 2.00000 106 -4.4876 2.00000 107 -4.4745 2.00000 108 -4.3786 2.00000 109 -4.3177 2.00000 110 -4.2616 2.00000 111 -4.2237 2.00000 112 -4.1952 2.00000 113 -4.1679 2.00000 114 -4.1582 2.00000 115 -4.1462 2.00000 116 -4.0712 2.00000 117 -4.0493 2.00000 118 -4.0105 2.00000 119 -3.9732 2.00000 120 -3.8841 2.00000 121 -3.8672 2.00000 122 -3.7225 2.00000 123 -3.6831 2.00000 124 -3.5996 2.00000 125 -3.5833 2.00000 126 -3.3939 2.00000 127 -3.3152 2.00000 128 -3.2626 2.00000 129 -3.2470 2.00000 130 -3.2434 2.00000 131 -3.2348 2.00000 132 -3.2117 2.00000 133 -3.1229 2.00000 134 -3.0865 2.00000 135 -3.0436 2.00000 136 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-.160E+02 -.156E-03 -.689E-03 0.312E-03 0.381E+02 -.832E+03 -.550E+02 -.389E+02 0.885E+03 0.609E+02 0.651E+00 -.523E+02 -.577E+01 0.107E-03 -.886E-03 -.901E-04 -.223E+03 -.829E+03 0.306E+03 0.249E+03 0.841E+03 -.332E+03 -.262E+02 -.125E+02 0.263E+02 0.489E-04 -.103E-02 0.147E-03 ----------------------------------------------------------------------------------------------- -.633E+02 0.434E+02 0.291E+02 -.114E-12 -.307E-11 -.171E-12 0.634E+02 -.434E+02 -.291E+02 0.834E-03 -.464E-02 0.121E-06 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.50703 7.79148 0.68666 0.002267 0.011111 -0.008859 6.51221 9.75536 4.81234 -0.009666 -0.001087 0.011336 0.75941 7.78716 2.08384 0.003952 0.004900 0.015982 0.75977 9.71456 3.44903 -0.001399 -0.001171 0.011895 6.56259 13.68927 4.73545 0.003273 -0.045520 -0.016378 0.78604 13.61342 3.32907 -0.010298 -0.040294 0.004666 6.51325 11.62320 0.71278 0.001524 0.022616 -0.052363 6.47792 5.81806 4.79030 0.002065 0.011472 -0.002962 0.76429 11.61555 2.08107 -0.023310 -0.014614 -0.015176 0.72939 5.79936 3.40338 0.003912 0.015741 0.008744 2.44041 16.60055 5.64438 0.018784 -0.038223 0.132931 6.50923 7.80050 6.12741 0.005273 -0.001501 -0.008337 6.51047 9.73013 10.16979 0.014612 0.009335 -0.002620 0.76161 7.82610 7.51691 0.005859 0.007722 0.013423 0.76716 9.81265 8.81306 -0.004210 -0.001943 -0.036154 6.51807 13.62062 10.27467 0.046091 0.027775 -0.025686 0.79795 13.73426 8.95185 0.007342 -0.142219 0.095724 6.52137 11.74567 6.10533 0.000915 -0.020179 -0.010144 6.47792 5.79898 10.21356 0.004256 0.012447 -0.004885 0.76508 11.81505 7.49964 -0.006104 -0.032408 0.045861 0.73213 5.82531 8.83357 0.003595 0.025411 -0.002296 2.67532 7.79159 0.68706 0.001956 -0.006668 -0.009100 2.67514 9.76598 4.80837 0.013790 -0.041748 0.001085 4.59091 7.79438 2.08427 0.000164 0.015675 0.025456 4.59700 9.72146 3.45429 0.006634 0.013677 0.000866 2.71765 13.62554 4.66118 -0.022607 0.071652 0.030858 4.66002 13.64780 3.34856 -0.002278 -0.042882 0.039828 2.69449 11.61016 0.74347 0.020035 -0.030986 0.013144 2.64553 5.81535 4.78826 -0.001235 0.025713 -0.000812 4.61352 11.63644 2.10198 0.041512 -0.021185 -0.025374 4.56213 5.80699 3.40441 -0.000126 0.012558 0.006195 2.67361 7.80357 6.12219 -0.002920 -0.005171 -0.013753 2.68212 9.73342 10.17841 -0.011778 -0.012781 -0.001516 4.59015 7.81023 7.51013 -0.004668 -0.000489 0.005127 4.59346 9.78331 8.81158 0.004095 -0.002912 -0.010139 2.68335 13.58273 10.31892 0.078199 0.001059 0.023585 4.57861 13.64916 8.94057 0.062363 0.139843 -0.082671 2.67897 11.75096 6.11235 -0.007109 -0.082411 0.004494 2.64765 5.79843 10.21514 -0.001474 0.011716 -0.002726 4.60116 11.76115 7.48471 0.000310 -0.009229 0.038787 4.56203 5.81684 8.83107 0.001362 0.012171 0.005365 4.61190 16.68423 8.00722 0.054767 0.115608 0.089700 2.71687 15.01712 5.62181 -0.204101 0.181893 -0.141934 0.85245 14.94644 2.29311 0.000834 -0.015216 0.036094 2.56434 4.51043 5.85882 -0.008179 0.016545 -0.002333 0.64579 4.48654 2.34234 -0.006703 0.011616 0.005929 2.79287 14.92189 0.50403 0.035571 -0.009061 0.025357 1.08548 15.25234 8.32251 -0.134132 -0.047787 -0.189795 2.56261 4.48998 0.44357 -0.006499 0.005090 -0.004426 0.64850 4.53827 7.74190 -0.006653 0.011091 0.006813 6.57276 15.00255 5.77818 -0.007631 -0.062606 0.012898 4.70267 14.97618 2.31068 0.012496 -0.018083 0.018385 6.39391 4.51473 5.86233 -0.006014 0.003108 -0.004479 4.48008 4.49618 2.34120 -0.007397 0.004491 0.005627 6.59700 14.94990 0.47819 -0.002029 0.011152 -0.005084 4.54876 15.08393 8.04945 -0.041582 -0.157559 0.060973 6.39503 4.49054 0.44189 -0.007956 0.005023 -0.005694 4.47928 4.52518 7.74527 -0.006815 0.004153 0.006820 0.09353 15.02327 1.62970 -0.025756 0.022812 -0.003528 7.15278 4.43833 6.51661 0.011164 -0.000659 0.007677 1.40301 4.40274 1.68857 0.010814 0.001823 -0.005484 2.02208 15.03567 1.14348 -0.018430 0.017337 0.018424 0.39217 15.70917 7.80977 -0.048796 -0.016241 0.113630 7.15215 4.40585 1.09573 0.010548 0.000791 0.006342 1.40943 4.45095 7.09120 0.010478 0.003965 -0.004303 7.20124 15.73264 5.62947 -0.094298 0.072376 -0.084987 3.93624 15.03735 1.65181 -0.018336 0.018407 -0.012792 3.32263 4.42861 6.51271 0.011702 0.006982 0.006544 5.23720 4.41154 1.68747 0.011111 0.000081 -0.007572 5.83911 15.04498 1.13838 -0.021117 0.012268 0.012075 3.31994 4.40764 1.09737 0.011266 0.000215 0.007688 5.23906 4.44358 7.09244 0.012881 -0.001215 -0.006459 3.30619 19.10007 7.11608 -0.007801 -0.640043 -0.115960 3.61087 17.39988 6.70502 0.623404 0.039698 -0.629691 6.09746 17.21137 7.76765 -0.068822 -0.089349 0.047989 2.40255 17.22819 4.18845 0.224616 0.037585 0.062207 4.12634 17.29222 9.39352 -0.151873 0.036921 -0.154963 0.97474 16.95371 6.21166 0.032809 -0.091842 0.011802 3.29282 20.03681 7.22199 -0.068461 0.813236 0.143799 4.62208 17.74281 5.63215 -0.350043 -0.161581 0.469309 ----------------------------------------------------------------------------------- total drift: 0.021549 0.023299 0.023429 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -445.6147852379 eV energy without entropy= -445.6179881437 energy(sigma->0) = -445.61585287 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.926 0.057 1.707 2 0.722 0.931 0.062 1.714 3 0.723 0.927 0.057 1.707 4 0.722 0.935 0.063 1.720 5 0.705 0.923 0.155 1.783 6 0.707 0.932 0.151 1.790 7 0.724 0.942 0.060 1.725 8 0.706 0.915 0.147 1.769 9 0.723 0.946 0.061 1.730 10 0.706 0.916 0.147 1.770 11 0.628 0.947 0.481 2.056 12 0.724 0.929 0.058 1.711 13 0.722 0.933 0.062 1.718 14 0.724 0.924 0.057 1.705 15 0.722 0.920 0.060 1.702 16 0.709 0.926 0.149 1.784 17 0.706 0.925 0.158 1.789 18 0.723 0.928 0.057 1.708 19 0.706 0.917 0.148 1.771 20 0.724 0.918 0.055 1.697 21 0.706 0.915 0.147 1.768 22 0.723 0.927 0.057 1.707 23 0.722 0.928 0.061 1.711 24 0.723 0.926 0.057 1.706 25 0.722 0.934 0.062 1.718 26 0.709 0.914 0.148 1.771 27 0.708 0.929 0.151 1.788 28 0.723 0.950 0.061 1.734 29 0.706 0.914 0.147 1.768 30 0.723 0.943 0.060 1.726 31 0.706 0.916 0.148 1.770 32 0.724 0.927 0.057 1.708 33 0.722 0.933 0.062 1.718 34 0.724 0.927 0.057 1.709 35 0.722 0.926 0.061 1.709 36 0.708 0.939 0.151 1.798 37 0.707 0.907 0.148 1.762 38 0.722 0.929 0.058 1.709 39 0.706 0.917 0.148 1.771 40 0.722 0.925 0.057 1.704 41 0.706 0.915 0.148 1.769 42 0.626 0.948 0.484 2.058 43 1.239 2.964 0.006 4.209 44 1.247 2.933 0.009 4.189 45 1.247 2.931 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 2.934 0.010 4.192 49 1.247 2.931 0.009 4.187 50 1.247 2.932 0.009 4.188 51 1.246 2.937 0.010 4.193 52 1.248 2.932 0.009 4.189 53 1.247 2.931 0.009 4.188 54 1.247 2.931 0.009 4.187 55 1.247 2.933 0.009 4.190 56 1.236 2.970 0.005 4.211 57 1.247 2.931 0.009 4.187 58 1.247 2.932 0.009 4.188 59 0.137 0.006 0.000 0.143 60 0.139 0.006 0.000 0.145 61 0.139 0.006 0.000 0.145 62 0.138 0.006 0.000 0.144 63 0.150 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 0.150 0.006 0.000 0.157 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 0.144 71 0.139 0.006 0.000 0.145 72 0.139 0.006 0.000 0.145 73 0.144 0.008 0.001 0.152 74 1.007 2.018 0.016 3.040 75 1.474 3.751 0.006 5.230 76 1.476 3.747 0.006 5.229 77 1.476 3.746 0.006 5.228 78 1.473 3.754 0.005 5.233 79 1.471 3.755 0.008 5.235 80 1.496 3.621 0.008 5.125 -------------------------------------------------- tot 61.82 110.42 4.98 177.22 total amount of memory used by VASP MPI-rank0 810241. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9226. 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): 714.347 User time (sec): 712.740 System time (sec): 1.608 Elapsed time (sec): 714.405 Maximum memory used (kb): 1573764. Average memory used (kb): N/A Minor page faults: 163835 Major page faults: 0 Voluntary context switches: 7362