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 18:18:35 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 0.307 0.064- 13 2.36 3 2.37 24 2.37 19 2.39 2 0.849 0.385 0.444- 4 2.35 25 2.35 12 2.36 18 2.38 3 0.099 0.307 0.192- 4 2.36 1 2.37 22 2.37 10 2.39 4 0.099 0.383 0.318- 9 2.35 2 2.35 23 2.35 3 2.36 5 0.855 0.541 0.437- 51 1.67 27 2.35 6 2.36 18 2.38 6 0.103 0.537 0.308- 44 1.69 26 2.34 5 2.36 9 2.36 7 0.850 0.459 0.065- 13 2.34 9 2.36 30 2.36 16 2.38 8 0.845 0.230 0.442- 53 1.69 10 2.36 31 2.36 12 2.39 9 0.099 0.459 0.192- 4 2.35 28 2.35 7 2.36 6 2.36 10 0.095 0.229 0.314- 46 1.69 8 2.36 29 2.36 3 2.39 11 0.327 0.655 0.516- 76 1.58 43 1.59 78 1.60 74 1.79 12 0.849 0.308 0.565- 2 2.36 34 2.36 14 2.37 8 2.39 13 0.849 0.384 0.938- 7 2.34 35 2.35 15 2.35 1 2.36 14 0.099 0.309 0.693- 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 0.849 0.538 0.947- 55 1.69 37 2.36 17 2.37 7 2.38 17 0.104 0.543 0.824- 48 1.65 36 2.34 16 2.37 20 2.41 18 0.851 0.464 0.564- 20 2.36 40 2.36 2 2.38 5 2.38 19 0.845 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.39 20 0.099 0.466 0.692- 18 2.36 38 2.36 15 2.39 17 2.41 21 0.095 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.40 22 0.349 0.307 0.064- 33 2.36 24 2.37 3 2.37 39 2.39 23 0.349 0.385 0.444- 4 2.35 25 2.35 32 2.36 38 2.38 24 0.599 0.307 0.192- 25 2.36 22 2.37 1 2.37 31 2.39 25 0.600 0.384 0.319- 30 2.35 2 2.35 23 2.35 24 2.36 26 0.354 0.537 0.430- 43 1.71 6 2.34 27 2.34 38 2.36 27 0.607 0.538 0.309- 52 1.69 26 2.34 5 2.35 30 2.37 28 0.351 0.458 0.068- 33 2.34 36 2.34 9 2.35 30 2.35 29 0.345 0.229 0.442- 45 1.69 31 2.36 10 2.36 32 2.39 30 0.601 0.459 0.193- 25 2.35 28 2.35 7 2.36 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- 12 2.36 35 2.37 32 2.37 41 2.39 35 0.599 0.386 0.813- 13 2.35 33 2.35 34 2.37 40 2.39 36 0.349 0.536 0.952- 47 1.68 17 2.34 37 2.34 28 2.34 37 0.596 0.539 0.824- 56 1.70 36 2.34 16 2.36 40 2.39 38 0.349 0.464 0.565- 40 2.36 20 2.36 26 2.36 23 2.38 39 0.345 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.39 40 0.600 0.464 0.691- 38 2.36 18 2.36 35 2.39 37 2.39 41 0.595 0.229 0.815- 58 1.69 39 2.36 19 2.36 34 2.39 42 0.609 0.659 0.736- 77 1.57 75 1.60 56 1.60 74 1.75 43 0.352 0.593 0.521- 11 1.59 26 1.71 44 0.111 0.590 0.213- 59 1.01 6 1.69 45 0.334 0.178 0.541- 68 1.01 29 1.69 46 0.084 0.177 0.216- 61 1.00 10 1.69 47 0.363 0.589 0.046- 62 1.01 36 1.68 48 0.138 0.601 0.759- 63 0.97 17 1.65 49 0.334 0.177 0.041- 71 1.00 39 1.69 50 0.084 0.179 0.715- 65 1.01 21 1.69 51 0.852 0.594 0.529- 66 0.97 5 1.67 52 0.613 0.591 0.213- 67 1.01 27 1.69 53 0.834 0.178 0.541- 60 1.01 8 1.69 54 0.584 0.177 0.216- 69 1.00 31 1.69 55 0.861 0.590 0.044- 70 1.01 16 1.69 56 0.589 0.596 0.741- 42 1.60 37 1.70 57 0.834 0.177 0.041- 64 1.00 19 1.69 58 0.584 0.178 0.715- 72 1.01 41 1.69 59 0.012 0.593 0.151- 44 1.01 60 0.933 0.175 0.602- 53 1.01 61 0.183 0.174 0.156- 46 1.00 62 0.263 0.593 0.106- 47 1.01 63 0.037 0.620 0.731- 48 0.97 64 0.933 0.174 0.101- 57 1.00 65 0.184 0.175 0.654- 50 1.01 66 0.941 0.621 0.518- 51 0.97 67 0.513 0.593 0.152- 52 1.01 68 0.433 0.175 0.601- 45 1.01 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 0.683 0.175 0.655- 58 1.01 73 0.423 0.756 0.663- 79 0.91 74 0.481 0.685 0.616- 80 1.48 42 1.75 11 1.79 75 0.805 0.679 0.717- 42 1.60 76 0.341 0.680 0.383- 11 1.58 77 0.544 0.684 0.861- 42 1.57 78 0.135 0.671 0.562- 11 1.60 79 0.415 0.791 0.682- 73 0.91 80 0.605 0.714 0.535- 74 1.48 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) 0.848667140 0.307396770 0.063634840 0.849461460 0.385152770 0.443989400 0.098627590 0.307275760 0.192331870 0.098761520 0.383442830 0.318194910 0.855207700 0.540553880 0.436669700 0.102733600 0.537440180 0.307616520 0.849755570 0.458959640 0.064918640 0.845140560 0.229508290 0.442047920 0.099481980 0.458582360 0.191674200 0.094981030 0.228748150 0.314032650 0.326679910 0.654644870 0.516030420 0.849067230 0.307876970 0.565275040 0.849254450 0.383858600 0.938384610 0.099040090 0.308567810 0.693278840 0.099705460 0.386905230 0.813311650 0.849399200 0.538207330 0.947104930 0.104472720 0.542629320 0.823702590 0.850537060 0.463809160 0.563806900 0.845047710 0.228724960 0.942574300 0.098970540 0.465898610 0.692423630 0.095218050 0.229611800 0.815104670 0.348758160 0.307428570 0.063667240 0.348743260 0.385422290 0.443625350 0.598693210 0.307410840 0.192365250 0.599526200 0.383547360 0.318659480 0.354300040 0.537162950 0.430307840 0.607129570 0.538338850 0.308617180 0.350805350 0.458352650 0.067684370 0.345033200 0.229376710 0.441872980 0.601210460 0.459101230 0.193105710 0.595099870 0.228968790 0.314164090 0.348664080 0.307909020 0.564853800 0.349696050 0.384002030 0.938996110 0.598730370 0.308231820 0.692812060 0.599232070 0.386152000 0.813136740 0.349060300 0.536491660 0.951639470 0.595683960 0.539466040 0.824372380 0.348974210 0.463654290 0.564788710 0.345186320 0.228709100 0.942693930 0.599985240 0.464496650 0.690803890 0.595046850 0.229461960 0.814905950 0.608727980 0.659114550 0.735777810 0.352333610 0.592561580 0.521000250 0.111254350 0.590204740 0.212619800 0.334307660 0.177926530 0.540758920 0.083998870 0.176932430 0.216195950 0.363334030 0.589094410 0.046019610 0.138441290 0.600691350 0.758877870 0.334132880 0.177023310 0.040868370 0.084366800 0.178720820 0.714663410 0.851910920 0.593620750 0.528883200 0.613253940 0.590881960 0.213132220 0.834131050 0.178133280 0.541103960 0.584305280 0.177213350 0.216172130 0.860810770 0.590257940 0.044139910 0.589437150 0.596243880 0.740606720 0.834209400 0.177052460 0.040761350 0.584207760 0.178437620 0.714876470 0.012272000 0.593060820 0.151145240 0.933240520 0.175088060 0.601528270 0.182864110 0.173669040 0.155785860 0.263342390 0.593458600 0.105633070 0.036571980 0.619694550 0.730879050 0.933045840 0.173778620 0.101201020 0.183639700 0.175422590 0.654424040 0.940531840 0.620653120 0.518268140 0.513299440 0.593305930 0.152313290 0.433347660 0.174771060 0.601186580 0.683114600 0.173921860 0.155732400 0.761971630 0.593797690 0.105149120 0.432979880 0.173806070 0.101293600 0.683418250 0.175264340 0.654548560 0.422831590 0.756065610 0.662987780 0.481191150 0.685311290 0.616340260 0.805080810 0.678555920 0.717486430 0.341412990 0.679780510 0.382982780 0.543940470 0.683645360 0.861047980 0.135338930 0.671157120 0.561957490 0.414556740 0.790910880 0.681816070 0.605117000 0.713724200 0.534905550 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) 0.84866714 0.30739677 0.06363484 0.84946146 0.38515277 0.44398940 0.09862759 0.30727576 0.19233187 0.09876152 0.38344283 0.31819491 0.85520770 0.54055388 0.43666970 0.10273360 0.53744018 0.30761652 0.84975557 0.45895964 0.06491864 0.84514056 0.22950829 0.44204792 0.09948198 0.45858236 0.19167420 0.09498103 0.22874815 0.31403265 0.32667991 0.65464487 0.51603042 0.84906723 0.30787697 0.56527504 0.84925445 0.38385860 0.93838461 0.09904009 0.30856781 0.69327884 0.09970546 0.38690523 0.81331165 0.84939920 0.53820733 0.94710493 0.10447272 0.54262932 0.82370259 0.85053706 0.46380916 0.56380690 0.84504771 0.22872496 0.94257430 0.09897054 0.46589861 0.69242363 0.09521805 0.22961180 0.81510467 0.34875816 0.30742857 0.06366724 0.34874326 0.38542229 0.44362535 0.59869321 0.30741084 0.19236525 0.59952620 0.38354736 0.31865948 0.35430004 0.53716295 0.43030784 0.60712957 0.53833885 0.30861718 0.35080535 0.45835265 0.06768437 0.34503320 0.22937671 0.44187298 0.60121046 0.45910123 0.19310571 0.59509987 0.22896879 0.31416409 0.34866408 0.30790902 0.56485380 0.34969605 0.38400203 0.93899611 0.59873037 0.30823182 0.69281206 0.59923207 0.38615200 0.81313674 0.34906030 0.53649166 0.95163947 0.59568396 0.53946604 0.82437238 0.34897421 0.46365429 0.56478871 0.34518632 0.22870910 0.94269393 0.59998524 0.46449665 0.69080389 0.59504685 0.22946196 0.81490595 0.60872798 0.65911455 0.73577781 0.35233361 0.59256158 0.52100025 0.11125435 0.59020474 0.21261980 0.33430766 0.17792653 0.54075892 0.08399887 0.17693243 0.21619595 0.36333403 0.58909441 0.04601961 0.13844129 0.60069135 0.75887787 0.33413288 0.17702331 0.04086837 0.08436680 0.17872082 0.71466341 0.85191092 0.59362075 0.52888320 0.61325394 0.59088196 0.21313222 0.83413105 0.17813328 0.54110396 0.58430528 0.17721335 0.21617213 0.86081077 0.59025794 0.04413991 0.58943715 0.59624388 0.74060672 0.83420940 0.17705246 0.04076135 0.58420776 0.17843762 0.71487647 0.01227200 0.59306082 0.15114524 0.93324052 0.17508806 0.60152827 0.18286411 0.17366904 0.15578586 0.26334239 0.59345860 0.10563307 0.03657198 0.61969455 0.73087905 0.93304584 0.17377862 0.10120102 0.18363970 0.17542259 0.65442404 0.94053184 0.62065312 0.51826814 0.51329944 0.59330593 0.15231329 0.43334766 0.17477106 0.60118658 0.68311460 0.17392186 0.15573240 0.76197163 0.59379769 0.10514912 0.43297988 0.17380607 0.10129360 0.68341825 0.17526434 0.65454856 0.42283159 0.75606561 0.66298778 0.48119115 0.68531129 0.61634026 0.80508081 0.67855592 0.71748643 0.34141299 0.67978051 0.38298278 0.54394047 0.68364536 0.86104798 0.13533893 0.67115712 0.56195749 0.41455674 0.79091088 0.68181607 0.60511700 0.71372420 0.53490555 position of ions in cartesian coordinates (Angst): 6.50342116 7.78519208 0.68962731 6.50950811 9.75445608 4.81162857 0.75579308 7.78212735 2.08435048 0.75681940 9.71114980 3.44836097 6.55354213 13.69017568 4.73230307 0.78725785 13.61131749 3.33372021 6.51176191 11.62370363 0.70354018 6.47639663 5.81257285 4.79058824 0.76234036 11.61414857 2.07722314 0.72784913 5.79332140 3.40325348 2.50338082 16.57966691 5.59235583 6.50648709 7.79735372 6.12603258 6.50792178 9.72167968 10.16951800 0.75895411 7.81485007 7.51324304 0.76405291 9.79883924 8.81406981 6.50903101 13.63074648 10.26402237 0.80058490 13.74273868 8.92667913 6.51775054 11.74652355 6.11012197 6.47568511 5.79273408 10.21492276 0.75842115 11.79944138 7.50397491 0.72966544 5.81519437 8.83350124 2.67256866 7.78599745 0.68997843 2.67245448 9.76128200 4.80768326 4.58784594 7.78554842 2.08471223 4.59422922 9.71379715 3.45339564 2.71503664 13.60429630 4.66335794 4.65249461 13.63407738 3.34456462 2.68825648 11.60833088 0.73351312 2.64402391 5.80924043 4.78869237 4.60713588 11.62728957 2.09273679 4.56030981 5.79890937 3.40467793 2.67184771 7.79816542 6.12146749 2.67975580 9.72531221 10.17614498 4.58813070 7.80634072 7.50818443 4.59197528 9.77976278 8.81217427 2.67488398 13.58729508 10.31316436 4.56478575 13.66262482 8.93393782 2.67422427 11.74260128 6.12076210 2.64519729 5.79233241 10.21621922 4.59774689 11.76393506 7.48642136 4.55990352 5.81139949 8.83134766 4.66474338 16.69286692 7.97381543 2.69996769 15.00733309 5.64621517 0.85255321 14.94764329 2.30421605 2.56183303 4.50620288 5.86034501 0.64369174 4.48102611 2.34297172 2.78426501 14.91952285 0.49872648 1.06088945 15.21322927 8.22415679 2.56049367 4.48332775 0.44290115 0.64651123 4.52631923 7.74499319 6.52827857 15.03415784 5.73164475 4.69942627 14.96479470 2.30976928 6.39202965 4.51143908 5.86408430 4.47758979 4.48814074 2.34271358 6.59647901 14.94899064 0.47835568 4.51691582 15.10059175 8.02614758 6.39263005 4.48406601 0.44174135 4.47684249 4.51914685 7.74730217 0.09404156 15.01997694 1.63800026 7.15151543 4.43431523 6.51891826 1.40130596 4.39837684 1.68829187 2.01801907 15.03005120 1.14477304 0.28025474 15.69450811 7.92072629 7.15002358 4.40115209 1.09674177 1.40724939 4.44278760 7.09216347 7.20738954 15.71878505 5.61660658 3.93346494 15.02618464 1.65065873 3.32078645 4.42628682 6.51521528 5.23477549 4.40477981 1.68771251 5.83906480 15.03863906 1.13952835 3.31796812 4.40184729 1.09774508 5.23710239 4.43877973 7.09351293 3.24020076 19.14826885 7.18497095 3.68741590 17.35633079 6.67943965 6.16941476 17.18524294 7.77558699 2.61628188 17.21625715 4.15048396 4.16827022 17.31413912 9.33140083 1.03711575 16.99785945 6.09007943 3.17678975 20.03076713 7.38901802 4.63707208 18.07592183 5.79691052 -------------------------------------------------------------------------------------------------------- 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 810221. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9206. 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 2357 Maximum index for augmentation-charges 4214 (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) : 0.2102672E+04 (-0.1160684E+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 = 23149.30477170 -Hartree energ DENC = -37320.98101520 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.40293097 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02519902 eigenvalues EBANDS = -536.11684535 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2102.67199597 eV energy without entropy = 2102.69719499 energy(sigma->0) = 2102.68039564 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2136 total energy-change (2. order) :-0.2240947E+04 (-0.2149744E+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 = 23149.30477170 -Hartree energ DENC = -37320.98101520 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.40293097 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00350178 eigenvalues EBANDS = -2777.09299875 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -138.27545662 eV energy without entropy = -138.27895840 energy(sigma->0) = -138.27662388 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) :-0.3241224E+03 (-0.3209250E+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 = 23149.30477170 -Hartree energ DENC = -37320.98101520 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.40293097 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00326994 eigenvalues EBANDS = -3101.21513704 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -462.39782675 eV energy without entropy = -462.40109669 energy(sigma->0) = -462.39891673 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1944 total energy-change (2. order) :-0.1244442E+02 (-0.1237677E+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 = 23149.30477170 -Hartree energ DENC = -37320.98101520 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.40293097 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00356889 eigenvalues EBANDS = -3113.65985588 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -474.84224665 eV energy without entropy = -474.84581553 energy(sigma->0) = -474.84343627 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.4683125E+00 (-0.4678712E+00) number of electron 325.9999918 magnetization augmentation part 11.8402896 magnetization Broyden mixing: rms(total) = 0.42278E+01 rms(broyden)= 0.42238E+01 rms(prec ) = 0.43818E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23149.30477170 -Hartree energ DENC = -37320.98101520 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.40293097 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00358173 eigenvalues EBANDS = -3114.12818121 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -475.31055913 eV energy without entropy = -475.31414086 energy(sigma->0) = -475.31175304 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.2935148E+02 (-0.1257654E+02) number of electron 325.9999927 magnetization augmentation part 9.5127410 magnetization Broyden mixing: rms(total) = 0.24928E+01 rms(broyden)= 0.24919E+01 rms(prec ) = 0.25192E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0719 1.0719 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23149.30477170 -Hartree energ DENC = -37715.40053486 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.32622475 PAW double counting = 19928.34562678 -19258.92541000 entropy T*S EENTRO = 0.00401525 eigenvalues EBANDS = -2709.49564514 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.95907732 eV energy without entropy = -445.96309256 energy(sigma->0) = -445.96041573 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1744 total energy-change (2. order) :-0.1536693E+00 (-0.1574177E+01) number of electron 325.9999928 magnetization augmentation part 8.9501593 magnetization Broyden mixing: rms(total) = 0.10530E+01 rms(broyden)= 0.10528E+01 rms(prec ) = 0.10777E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1975 1.1975 1.1975 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23149.30477170 -Hartree energ DENC = -37785.09660096 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.26580052 PAW double counting = 28350.00630098 -27680.69281815 entropy T*S EENTRO = 0.00336666 eigenvalues EBANDS = -2645.78544159 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.11274664 eV energy without entropy = -446.11611330 energy(sigma->0) = -446.11386886 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 2128 total energy-change (2. order) : 0.4960525E+00 (-0.1828758E+00) number of electron 325.9999928 magnetization augmentation part 9.1697088 magnetization Broyden mixing: rms(total) = 0.44957E+00 rms(broyden)= 0.44953E+00 rms(prec ) = 0.46283E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4730 1.0413 1.0413 2.3365 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23149.30477170 -Hartree energ DENC = -37800.69776067 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.22984633 PAW double counting = 31742.34509608 -31072.79473895 entropy T*S EENTRO = 0.00321690 eigenvalues EBANDS = -2631.88899979 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.61669419 eV energy without entropy = -445.61991109 energy(sigma->0) = -445.61776649 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) : 0.4684462E-01 (-0.5135180E-01) number of electron 325.9999928 magnetization augmentation part 9.2244374 magnetization Broyden mixing: rms(total) = 0.84309E-01 rms(broyden)= 0.84275E-01 rms(prec ) = 0.89469E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4402 2.5024 1.0935 1.0935 1.0713 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23149.30477170 -Hartree energ DENC = -37848.39499398 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.37941244 PAW double counting = 34781.59940694 -34112.26762213 entropy T*S EENTRO = 0.00324402 eigenvalues EBANDS = -2588.07594277 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.56984957 eV energy without entropy = -445.57309359 energy(sigma->0) = -445.57093091 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 1960 total energy-change (2. order) :-0.8661300E-02 (-0.1205762E-01) number of electron 325.9999928 magnetization augmentation part 9.1815313 magnetization Broyden mixing: rms(total) = 0.48647E-01 rms(broyden)= 0.48605E-01 rms(prec ) = 0.52254E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4653 2.3949 1.7936 0.9900 1.0739 1.0739 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23149.30477170 -Hartree energ DENC = -37859.42719412 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.13398425 PAW double counting = 35169.08792049 -34499.70033014 entropy T*S EENTRO = 0.00323471 eigenvalues EBANDS = -2577.86277197 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.57851087 eV energy without entropy = -445.58174558 energy(sigma->0) = -445.57958911 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 2056 total energy-change (2. order) :-0.3822255E-02 (-0.1902098E-02) number of electron 325.9999928 magnetization augmentation part 9.1960022 magnetization Broyden mixing: rms(total) = 0.17918E-01 rms(broyden)= 0.17903E-01 rms(prec ) = 0.21517E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4632 2.5611 1.9381 1.1849 0.9908 1.0522 1.0522 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23149.30477170 -Hartree energ DENC = -37858.54354725 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.00155797 PAW double counting = 35012.03580233 -34342.52086837 entropy T*S EENTRO = 0.00321967 eigenvalues EBANDS = -2578.74514339 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.58233313 eV energy without entropy = -445.58555280 energy(sigma->0) = -445.58340635 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 1848 total energy-change (2. order) :-0.2287148E-02 (-0.5911170E-03) number of electron 325.9999928 magnetization augmentation part 9.1985120 magnetization Broyden mixing: rms(total) = 0.10568E-01 rms(broyden)= 0.10563E-01 rms(prec ) = 0.13702E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5014 2.7556 2.4700 0.9493 1.1147 1.1147 1.0527 1.0527 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23149.30477170 -Hartree energ DENC = -37861.59866783 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.18043506 PAW double counting = 35018.76635759 -34349.25297800 entropy T*S EENTRO = 0.00321871 eigenvalues EBANDS = -2575.86963172 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.58462028 eV energy without entropy = -445.58783898 energy(sigma->0) = -445.58569318 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 1880 total energy-change (2. order) :-0.2154487E-02 (-0.2471774E-03) number of electron 325.9999928 magnetization augmentation part 9.1936558 magnetization Broyden mixing: rms(total) = 0.61352E-02 rms(broyden)= 0.61305E-02 rms(prec ) = 0.85513E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4265 2.6819 2.2557 1.1956 1.0048 1.1209 1.1209 1.0159 1.0159 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23149.30477170 -Hartree energ DENC = -37863.47970731 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.26410743 PAW double counting = 34991.85741882 -34322.33368322 entropy T*S EENTRO = 0.00321470 eigenvalues EBANDS = -2574.08477110 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.58677476 eV energy without entropy = -445.58998946 energy(sigma->0) = -445.58784633 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 2056 total energy-change (2. order) :-0.8603427E-03 (-0.4201365E-04) number of electron 325.9999928 magnetization augmentation part 9.1956552 magnetization Broyden mixing: rms(total) = 0.42464E-02 rms(broyden)= 0.42445E-02 rms(prec ) = 0.67624E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4003 2.8027 2.3301 1.4069 1.0213 1.0213 1.1295 1.1295 0.9856 0.7754 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23149.30477170 -Hartree energ DENC = -37863.44040717 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.26039118 PAW double counting = 34989.19990013 -34319.68038232 entropy T*S EENTRO = 0.00321484 eigenvalues EBANDS = -2574.11699767 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.58763511 eV energy without entropy = -445.59084995 energy(sigma->0) = -445.58870672 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 1832 total energy-change (2. order) :-0.1953568E-02 (-0.3806543E-04) number of electron 325.9999928 magnetization augmentation part 9.1954539 magnetization Broyden mixing: rms(total) = 0.28439E-02 rms(broyden)= 0.28423E-02 rms(prec ) = 0.46294E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5101 3.4481 2.4569 2.2433 1.0189 1.0189 1.0705 1.0705 1.0839 0.9144 0.7750 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23149.30477170 -Hartree energ DENC = -37864.07927643 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.28707421 PAW double counting = 34976.74358511 -34307.22918363 entropy T*S EENTRO = 0.00321423 eigenvalues EBANDS = -2573.50164807 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.58958868 eV energy without entropy = -445.59280291 energy(sigma->0) = -445.59066009 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1896 total energy-change (2. order) :-0.2222268E-02 (-0.3646241E-04) number of electron 325.9999928 magnetization augmentation part 9.1958927 magnetization Broyden mixing: rms(total) = 0.25918E-02 rms(broyden)= 0.25909E-02 rms(prec ) = 0.32937E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5601 3.9868 2.5965 2.3648 1.0405 1.0405 1.0651 1.0651 1.1924 0.9434 0.9331 0.9331 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23149.30477170 -Hartree energ DENC = -37864.44380692 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.29932998 PAW double counting = 34969.33148474 -34299.82147851 entropy T*S EENTRO = 0.00321344 eigenvalues EBANDS = -2573.14719959 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.59181094 eV energy without entropy = -445.59502439 energy(sigma->0) = -445.59288209 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 2040 total energy-change (2. order) :-0.1143969E-02 (-0.2963863E-04) number of electron 325.9999928 magnetization augmentation part 9.1972437 magnetization Broyden mixing: rms(total) = 0.17382E-02 rms(broyden)= 0.17365E-02 rms(prec ) = 0.20870E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5967 4.5082 2.6311 2.3847 1.0410 1.0410 1.3273 1.2149 1.2149 0.9744 0.9744 0.9242 0.9242 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23149.30477170 -Hartree energ DENC = -37864.28357874 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.29168365 PAW double counting = 34974.30136654 -34304.78962202 entropy T*S EENTRO = 0.00321338 eigenvalues EBANDS = -2573.30266362 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.59295491 eV energy without entropy = -445.59616829 energy(sigma->0) = -445.59402604 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) :-0.5098543E-03 (-0.1103697E-04) number of electron 325.9999928 magnetization augmentation part 9.1968795 magnetization Broyden mixing: rms(total) = 0.16350E-02 rms(broyden)= 0.16337E-02 rms(prec ) = 0.18112E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6371 5.1383 2.7463 2.2685 2.0440 1.0390 1.0390 1.0104 1.0104 1.0673 1.0673 0.9893 0.9314 0.9314 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23149.30477170 -Hartree energ DENC = -37864.18070323 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.29265755 PAW double counting = 34983.56423431 -34314.05183226 entropy T*S EENTRO = 0.00321347 eigenvalues EBANDS = -2573.40768052 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.59346477 eV energy without entropy = -445.59667823 energy(sigma->0) = -445.59453592 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.1630787E-03 (-0.3056358E-05) number of electron 325.9999928 magnetization augmentation part 9.1964469 magnetization Broyden mixing: rms(total) = 0.10987E-02 rms(broyden)= 0.10984E-02 rms(prec ) = 0.12259E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6977 6.1741 3.0050 2.3481 2.3481 1.1163 1.1163 1.0090 1.0090 0.9135 0.9135 0.9852 0.9852 0.9219 0.9219 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23149.30477170 -Hartree energ DENC = -37864.09122823 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.29088314 PAW double counting = 34984.96870916 -34315.45611458 entropy T*S EENTRO = 0.00321363 eigenvalues EBANDS = -2573.49573686 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.59362785 eV energy without entropy = -445.59684147 energy(sigma->0) = -445.59469905 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1616 total energy-change (2. order) :-0.1133353E-03 (-0.3330100E-05) number of electron 325.9999928 magnetization augmentation part 9.1966229 magnetization Broyden mixing: rms(total) = 0.64747E-03 rms(broyden)= 0.64655E-03 rms(prec ) = 0.73085E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6838 6.5398 3.1095 2.4843 2.2075 1.0304 1.0304 1.0293 1.0293 1.0506 1.0506 1.0888 0.9745 0.9696 0.9696 0.6930 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23149.30477170 -Hartree energ DENC = -37863.94863890 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.28714190 PAW double counting = 34985.42455447 -34315.91071464 entropy T*S EENTRO = 0.00321379 eigenvalues EBANDS = -2573.63594371 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.59374118 eV energy without entropy = -445.59695497 energy(sigma->0) = -445.59481244 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1104 total energy-change (2. order) :-0.5140603E-04 (-0.8333284E-06) number of electron 325.9999928 magnetization augmentation part 9.1964028 magnetization Broyden mixing: rms(total) = 0.46781E-03 rms(broyden)= 0.46756E-03 rms(prec ) = 0.53063E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6807 6.9223 3.1323 2.4986 2.1506 1.0687 1.0687 1.3607 1.3607 1.0148 1.0148 0.8803 0.8803 0.9581 0.9581 0.8113 0.8113 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23149.30477170 -Hartree energ DENC = -37863.89982981 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.28804816 PAW double counting = 34985.51857399 -34316.00516693 entropy T*S EENTRO = 0.00321382 eigenvalues EBANDS = -2573.68527771 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.59379259 eV energy without entropy = -445.59700640 energy(sigma->0) = -445.59486386 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1056 total energy-change (2. order) :-0.3717922E-04 (-0.5406139E-06) number of electron 325.9999928 magnetization augmentation part 9.1963224 magnetization Broyden mixing: rms(total) = 0.40784E-03 rms(broyden)= 0.40769E-03 rms(prec ) = 0.45668E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6753 7.2417 3.1594 2.4096 2.2514 0.9389 0.9389 1.3004 1.3004 1.0573 1.0573 1.2464 1.0703 1.0703 0.9005 0.9005 0.8894 0.7472 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23149.30477170 -Hartree energ DENC = -37863.84142373 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.28758265 PAW double counting = 34984.35761178 -34314.84390376 entropy T*S EENTRO = 0.00321377 eigenvalues EBANDS = -2573.74355638 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.59382977 eV energy without entropy = -445.59704354 energy(sigma->0) = -445.59490102 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1064 total energy-change (2. order) :-0.2477775E-04 (-0.1889346E-06) number of electron 325.9999928 magnetization augmentation part 9.1963303 magnetization Broyden mixing: rms(total) = 0.26175E-03 rms(broyden)= 0.26170E-03 rms(prec ) = 0.30340E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7289 7.4541 3.4185 2.5438 2.2973 2.2973 1.0331 1.0331 1.2576 1.2576 1.0172 1.0172 0.9355 0.9355 1.0436 1.0436 0.9058 0.9058 0.7239 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23149.30477170 -Hartree energ DENC = -37863.78726526 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.28685778 PAW double counting = 34983.10221278 -34313.58850764 entropy T*S EENTRO = 0.00321375 eigenvalues EBANDS = -2573.79701186 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.59385454 eV energy without entropy = -445.59706830 energy(sigma->0) = -445.59492579 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1160 total energy-change (2. order) :-0.3222511E-04 (-0.4213951E-06) number of electron 325.9999928 magnetization augmentation part 9.1964368 magnetization Broyden mixing: rms(total) = 0.20192E-03 rms(broyden)= 0.20169E-03 rms(prec ) = 0.21994E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7171 7.7147 3.6163 2.8157 2.3273 2.3273 1.0162 1.0162 1.1655 1.1655 0.9836 0.9836 1.0745 1.0745 0.9370 0.9370 0.9416 0.9085 0.9085 0.7121 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23149.30477170 -Hartree energ DENC = -37863.69567685 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.28584586 PAW double counting = 34981.94256859 -34312.42887714 entropy T*S EENTRO = 0.00321371 eigenvalues EBANDS = -2573.88760684 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.59388677 eV energy without entropy = -445.59710048 energy(sigma->0) = -445.59495801 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 952 total energy-change (2. order) :-0.7156497E-05 (-0.1437406E-06) number of electron 325.9999928 magnetization augmentation part 9.1964368 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23149.30477170 -Hartree energ DENC = -37863.68162367 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.28626353 PAW double counting = 34982.16751643 -34312.65389981 entropy T*S EENTRO = 0.00321371 eigenvalues EBANDS = -2573.90201002 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.59389393 eV energy without entropy = -445.59710763 energy(sigma->0) = -445.59496516 -------------------------------------------------------------------------------------------------------- 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 -89.3062 2 -89.3461 3 -89.3048 4 -89.3246 5 -89.6511 6 -89.6239 7 -89.2281 8 -89.6576 9 -89.2249 10 -89.6535 11 -91.3471 12 -89.2653 13 -89.3169 14 -89.2795 15 -89.3796 16 -89.6039 17 -89.5794 18 -89.3418 19 -89.6495 20 -89.3584 21 -89.6598 22 -89.3013 23 -89.3626 24 -89.3043 25 -89.3225 26 -89.8410 27 -89.6064 28 -89.1882 29 -89.6601 30 -89.2193 31 -89.6501 32 -89.2711 33 -89.3220 34 -89.2778 35 -89.3741 36 -89.5048 37 -89.8168 38 -89.3821 39 -89.6474 40 -89.4011 41 -89.6596 42 -91.1139 43 -76.9224 44 -76.5301 45 -76.4766 46 -76.4818 47 -76.4524 48 -76.5123 49 -76.4801 50 -76.4803 51 -76.4837 52 -76.4931 53 -76.4713 54 -76.4775 55 -76.4964 56 -76.7530 57 -76.4809 58 -76.4749 59 -39.7266 60 -39.7830 61 -39.8160 62 -39.7111 63 -40.6182 64 -39.8144 65 -39.7850 66 -40.6002 67 -39.6650 68 -39.7901 69 -39.8131 70 -39.7134 71 -39.8154 72 -39.7812 73 -40.3801 74 -70.7786 75 -81.4650 76 -81.4584 77 -81.1682 78 -81.7562 79 -79.3733 80 -81.5989 E-fermi : -0.0796 XC(G=0): -5.5296 alpha+bet : -5.7814 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -26.1408 2.00000 2 -25.9198 2.00000 3 -25.6799 2.00000 4 -25.4848 2.00000 5 -25.2570 2.00000 6 -24.0183 2.00000 7 -21.2912 2.00000 8 -21.2108 2.00000 9 -21.1678 2.00000 10 -21.0307 2.00000 11 -20.9091 2.00000 12 -20.7985 2.00000 13 -20.7478 2.00000 14 -20.7229 2.00000 15 -20.7014 2.00000 16 -20.6828 2.00000 17 -20.6818 2.00000 18 -20.6778 2.00000 19 -20.6747 2.00000 20 -20.2445 2.00000 21 -20.1830 2.00000 22 -20.1657 2.00000 23 -16.2738 2.00000 24 -11.8780 2.00000 25 -11.2626 2.00000 26 -11.0050 2.00000 27 -10.8087 2.00000 28 -10.7242 2.00000 29 -10.5773 2.00000 30 -10.3473 2.00000 31 -10.2842 2.00000 32 -10.1794 2.00000 33 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2.00000 86 -5.8912 2.00000 87 -5.8349 2.00000 88 -5.7596 2.00000 89 -5.6552 2.00000 90 -5.5047 2.00000 91 -5.4619 2.00000 92 -5.3676 2.00000 93 -5.3210 2.00000 94 -5.2219 2.00000 95 -5.2022 2.00000 96 -5.1462 2.00000 97 -5.0778 2.00000 98 -5.0665 2.00000 99 -4.9150 2.00000 100 -4.8133 2.00000 101 -4.7843 2.00000 102 -4.6897 2.00000 103 -4.5973 2.00000 104 -4.5215 2.00000 105 -4.5038 2.00000 106 -4.4906 2.00000 107 -4.4629 2.00000 108 -4.3638 2.00000 109 -4.2860 2.00000 110 -4.2446 2.00000 111 -4.2297 2.00000 112 -4.2037 2.00000 113 -4.1933 2.00000 114 -4.1654 2.00000 115 -4.1292 2.00000 116 -4.0653 2.00000 117 -4.0624 2.00000 118 -4.0408 2.00000 119 -3.9904 2.00000 120 -3.9033 2.00000 121 -3.8899 2.00000 122 -3.7326 2.00000 123 -3.6911 2.00000 124 -3.6050 2.00000 125 -3.5910 2.00000 126 -3.4618 2.00000 127 -3.4383 2.00000 128 -3.3958 2.00000 129 -3.3165 2.00000 130 -3.2572 2.00000 131 -3.2405 2.00000 132 -3.2202 2.00000 133 -3.1319 2.00000 134 -3.0946 2.00000 135 -3.0515 2.00000 136 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-.150E+02 -.508E-04 -.102E-02 0.392E-03 0.573E+02 -.828E+03 -.795E+02 -.614E+02 0.885E+03 0.927E+02 0.384E+01 -.548E+02 -.126E+02 0.156E-03 -.905E-03 -.152E-03 -.217E+03 -.891E+03 0.280E+03 0.243E+03 0.912E+03 -.303E+03 -.258E+02 -.218E+02 0.239E+02 -.392E-03 -.115E-02 0.420E-03 ----------------------------------------------------------------------------------------------- -.701E+02 0.485E+02 0.271E+02 0.000E+00 -.909E-12 0.000E+00 0.702E+02 -.485E+02 -.271E+02 0.614E-04 -.464E-02 0.162E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.50342 7.78519 0.68963 0.001063 0.005023 -0.031748 6.50951 9.75446 4.81163 -0.015228 0.017493 0.030960 0.75579 7.78213 2.08435 0.005489 -0.003095 0.033570 0.75682 9.71115 3.44836 -0.005444 0.014815 -0.012460 6.55354 13.69018 4.73230 0.002151 -0.084279 -0.043674 0.78726 13.61132 3.33372 -0.088639 -0.104656 0.016069 6.51176 11.62370 0.70354 -0.011495 0.035361 -0.060730 6.47640 5.81257 4.79059 -0.000343 0.033596 -0.022074 0.76234 11.61415 2.07722 -0.043806 -0.003180 -0.005898 0.72785 5.79332 3.40325 0.001857 0.035256 0.028563 2.50338 16.57967 5.59236 0.482684 0.892966 0.637715 6.50649 7.79735 6.12603 0.005636 -0.004189 -0.029495 6.50792 9.72168 10.16952 0.013225 0.033308 0.018378 0.75895 7.81485 7.51324 0.010569 0.017723 0.045481 0.76405 9.79884 8.81407 -0.001706 -0.016229 -0.051281 6.50903 13.63075 10.26402 0.182668 -0.038401 -0.097510 0.80058 13.74274 8.92668 -0.132772 -0.715865 0.424383 6.51775 11.74652 6.11012 -0.003162 -0.022075 -0.064699 6.47569 5.79273 10.21492 0.004790 0.033843 -0.026942 0.75842 11.79944 7.50397 0.009393 -0.004019 0.071840 0.72967 5.81519 8.83350 0.004245 0.049816 0.011207 2.67257 7.78600 0.68998 -0.003572 -0.010585 -0.034947 2.67245 9.76128 4.80768 0.021046 -0.032515 0.013786 4.58785 7.78555 2.08471 0.001198 0.022113 0.044521 4.59423 9.71380 3.45340 0.001265 0.035829 -0.020005 2.71504 13.60430 4.66336 -0.028476 0.417605 0.299051 4.65249 13.63408 3.34456 0.047307 -0.054627 0.047708 2.68826 11.60833 0.73351 0.013874 -0.028164 0.007679 2.64402 5.80924 4.78869 0.000202 0.043396 -0.020923 4.60714 11.62729 2.09274 0.056219 -0.025428 -0.023969 4.56031 5.79891 3.40468 0.000768 0.028593 0.027824 2.67185 7.79817 6.12147 -0.003518 -0.006853 -0.035937 2.67976 9.72531 10.17614 -0.015303 -0.005341 0.010959 4.58813 7.80634 7.50818 -0.004052 -0.000314 0.027509 4.59198 9.77976 8.81217 -0.002331 0.004010 -0.041538 2.67488 13.58730 10.31316 0.055033 -0.078901 -0.068763 4.56479 13.66262 8.93394 0.094440 0.349171 -0.243190 2.67422 11.74260 6.12076 -0.014566 -0.146043 -0.029589 2.64520 5.79233 10.21622 -0.003251 0.034858 -0.025260 4.59775 11.76394 7.48642 0.001806 -0.023550 0.085044 4.55990 5.81140 8.83135 -0.001492 0.040777 0.019496 4.66474 16.69287 7.97382 0.076177 -0.108458 -0.215494 2.69997 15.00733 5.64622 -0.106753 -0.960543 -0.547165 0.85255 14.94764 2.30422 -0.025431 0.012184 -0.051147 2.56183 4.50620 5.86035 0.016170 0.003325 0.033855 0.64369 4.48103 2.34297 0.014607 -0.001270 -0.031669 2.78427 14.91952 0.49873 0.012835 0.077758 0.132315 1.06089 15.21323 8.22416 0.148189 0.134400 -0.125337 2.56049 4.48333 0.44290 0.014577 -0.005057 0.031958 0.64651 4.52632 7.74499 0.015879 -0.001684 -0.028855 6.52828 15.03416 5.73164 -0.127217 -0.151965 0.031874 4.69943 14.96479 2.30977 -0.027648 -0.026708 -0.008474 6.39203 4.51144 5.86408 0.015938 -0.008283 0.031103 4.47759 4.48814 2.34271 0.013121 -0.010389 -0.032348 6.59648 14.94899 0.47836 0.008482 0.040327 0.019913 4.51692 15.10059 8.02615 0.100310 -0.697542 0.316991 6.39263 4.48407 0.44174 0.011146 -0.006866 0.032338 4.47684 4.51915 7.74730 0.016104 -0.005966 -0.030657 0.09404 15.01998 1.63800 0.012733 0.032722 0.031404 7.15152 4.43432 6.51892 -0.010014 -0.002712 -0.009104 1.40131 4.39838 1.68829 -0.009780 -0.002075 0.008894 2.01802 15.03005 1.14477 -0.001002 0.030046 0.006398 0.28025 15.69451 7.92073 -0.337025 0.393814 -0.190598 7.15002 4.40115 1.09674 -0.010544 -0.002498 -0.009742 1.40725 4.44279 7.09216 -0.011503 -0.000006 0.012721 7.20739 15.71879 5.61661 0.092407 0.224479 -0.058524 3.93346 15.02618 1.65066 0.000200 0.039924 0.000063 3.32079 4.42629 6.51522 -0.012169 0.003130 -0.010938 5.23478 4.40478 1.68771 -0.009323 -0.002158 0.008712 5.83906 15.03864 1.13953 -0.029181 0.029468 0.019024 3.31797 4.40185 1.09775 -0.008214 -0.002607 -0.006913 5.23710 4.43878 7.09351 -0.009367 -0.002023 0.010188 3.24020 19.14827 7.18497 0.105241 -2.416692 -0.499623 3.68742 17.35633 6.67944 0.045149 0.294978 -0.847437 6.16941 17.18524 7.77559 0.038851 -0.176377 0.034000 2.61628 17.21626 4.15048 0.175582 0.009934 -0.184341 4.16827 17.31414 9.33140 -0.211022 0.285353 0.555129 1.03712 16.99786 6.09008 -0.127729 -0.075763 -0.010553 3.17679 20.03077 7.38902 -0.227687 2.501124 0.603779 4.63707 18.07592 5.79691 -0.269861 -0.182565 0.067148 ----------------------------------------------------------------------------------- total drift: 0.039408 0.000724 0.027564 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -445.5938939258 eV energy without entropy= -445.5971076326 energy(sigma->0) = -445.59496516 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.927 0.057 1.707 2 0.722 0.929 0.061 1.713 3 0.723 0.927 0.057 1.707 4 0.722 0.934 0.062 1.719 5 0.705 0.923 0.155 1.783 6 0.707 0.932 0.151 1.790 7 0.724 0.938 0.059 1.721 8 0.706 0.915 0.148 1.769 9 0.723 0.944 0.060 1.727 10 0.706 0.916 0.148 1.770 11 0.631 0.962 0.495 2.088 12 0.724 0.929 0.058 1.711 13 0.722 0.934 0.062 1.718 14 0.724 0.925 0.057 1.706 15 0.722 0.921 0.060 1.704 16 0.709 0.921 0.148 1.778 17 0.706 0.931 0.164 1.802 18 0.723 0.928 0.057 1.707 19 0.706 0.917 0.148 1.771 20 0.724 0.920 0.056 1.699 21 0.706 0.915 0.148 1.768 22 0.723 0.927 0.057 1.707 23 0.722 0.927 0.061 1.710 24 0.723 0.927 0.057 1.707 25 0.722 0.933 0.062 1.717 26 0.710 0.908 0.141 1.758 27 0.708 0.930 0.151 1.789 28 0.723 0.949 0.061 1.733 29 0.706 0.915 0.147 1.768 30 0.723 0.942 0.060 1.725 31 0.706 0.917 0.148 1.771 32 0.724 0.928 0.057 1.709 33 0.722 0.934 0.062 1.718 34 0.724 0.927 0.057 1.708 35 0.722 0.925 0.061 1.708 36 0.708 0.940 0.153 1.802 37 0.706 0.903 0.144 1.753 38 0.722 0.931 0.058 1.711 39 0.706 0.917 0.148 1.771 40 0.722 0.924 0.057 1.703 41 0.706 0.915 0.148 1.769 42 0.630 0.970 0.505 2.106 43 1.241 2.964 0.006 4.211 44 1.247 2.932 0.009 4.188 45 1.247 2.931 0.009 4.187 46 1.247 2.931 0.009 4.187 47 1.247 2.936 0.009 4.193 48 1.250 2.944 0.011 4.205 49 1.247 2.931 0.009 4.187 50 1.247 2.932 0.009 4.188 51 1.246 2.939 0.010 4.195 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 1.237 2.967 0.005 4.209 57 1.247 2.931 0.009 4.187 58 1.247 2.932 0.009 4.187 59 0.137 0.006 0.000 0.143 60 0.139 0.006 0.000 0.145 61 0.139 0.006 0.000 0.145 62 0.138 0.006 0.000 0.144 63 0.154 0.006 0.000 0.160 64 0.139 0.006 0.000 0.145 65 0.139 0.006 0.000 0.145 66 0.151 0.006 0.000 0.158 67 0.137 0.006 0.000 0.143 68 0.139 0.006 0.000 0.145 69 0.139 0.006 0.000 0.145 70 0.138 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 0.156 0.009 0.001 0.166 74 0.992 2.050 0.017 3.060 75 1.474 3.752 0.006 5.231 76 1.475 3.750 0.006 5.232 77 1.475 3.756 0.006 5.237 78 1.473 3.754 0.005 5.233 79 1.471 3.771 0.009 5.252 80 1.494 3.629 0.009 5.132 -------------------------------------------------- tot 61.83 110.53 5.02 177.37 total amount of memory used by VASP MPI-rank0 810221. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9206. 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): 708.521 User time (sec): 706.933 System time (sec): 1.588 Elapsed time (sec): 708.583 Maximum memory used (kb): 1574436. Average memory used (kb): N/A Minor page faults: 174639 Major page faults: 0 Voluntary context switches: 7621