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 2024.09.20 00:18:11 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 0.064- 13 2.37 3 2.37 24 2.37 19 2.39 2 0.850 0.385 0.444- 25 2.34 4 2.35 12 2.35 18 2.37 3 0.099 0.308 0.193- 4 2.36 22 2.37 1 2.37 10 2.38 4 0.099 0.384 0.319- 9 2.34 2 2.35 23 2.35 3 2.36 5 0.857 0.540 0.437- 51 1.68 6 2.35 27 2.35 18 2.38 6 0.103 0.537 0.307- 44 1.69 26 2.34 5 2.35 9 2.35 7 0.851 0.459 0.064- 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 0.099 0.458 0.192- 4 2.34 28 2.35 7 2.35 6 2.35 10 0.095 0.229 0.314- 46 1.69 29 2.36 8 2.36 3 2.38 11 0.319 0.656 0.522- 76 1.59 43 1.59 78 1.61 74 1.77 12 0.850 0.308 0.566- 2 2.35 34 2.36 14 2.37 8 2.39 13 0.850 0.384 0.938- 7 2.34 15 2.35 35 2.35 1 2.37 14 0.100 0.309 0.693- 32 2.36 12 2.37 15 2.37 21 2.39 15 0.100 0.387 0.813- 13 2.35 33 2.35 14 2.37 20 2.38 16 0.852 0.538 0.948- 55 1.69 37 2.35 17 2.35 7 2.37 17 0.107 0.541 0.828- 48 1.67 36 2.34 16 2.35 20 2.40 18 0.851 0.463 0.564- 40 2.36 20 2.36 2 2.37 5 2.38 19 0.846 0.229 0.942- 57 1.69 21 2.36 41 2.36 1 2.39 20 0.100 0.466 0.693- 18 2.36 38 2.37 15 2.38 17 2.40 21 0.096 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.39 22 0.349 0.308 0.064- 33 2.36 3 2.37 24 2.37 39 2.38 23 0.349 0.385 0.443- 4 2.35 25 2.35 32 2.36 38 2.38 24 0.599 0.308 0.193- 25 2.36 22 2.37 1 2.37 31 2.39 25 0.600 0.384 0.319- 30 2.34 2 2.34 23 2.35 24 2.36 26 0.354 0.538 0.430- 43 1.68 6 2.34 27 2.35 38 2.38 27 0.608 0.538 0.309- 52 1.69 26 2.35 5 2.35 30 2.37 28 0.352 0.458 0.069- 36 2.34 33 2.34 30 2.35 9 2.35 29 0.345 0.230 0.442- 45 1.69 10 2.36 31 2.36 32 2.39 30 0.604 0.459 0.193- 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 14 2.36 34 2.36 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 32 2.36 12 2.36 41 2.39 35 0.600 0.386 0.813- 13 2.35 33 2.35 34 2.36 40 2.38 36 0.355 0.536 0.954- 47 1.69 17 2.34 37 2.34 28 2.34 37 0.600 0.539 0.825- 56 1.69 36 2.34 16 2.35 40 2.38 38 0.349 0.464 0.565- 40 2.36 20 2.37 23 2.38 26 2.38 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 0.600 0.659 0.739- 77 1.59 75 1.59 56 1.60 74 1.78 43 0.347 0.594 0.515- 11 1.59 26 1.68 44 0.110 0.590 0.212- 59 1.01 6 1.69 45 0.335 0.178 0.541- 68 1.00 29 1.69 46 0.084 0.177 0.216- 61 1.00 10 1.69 47 0.366 0.589 0.048- 62 1.01 36 1.69 48 0.140 0.600 0.763- 63 0.97 17 1.67 49 0.335 0.177 0.041- 71 1.00 39 1.69 50 0.085 0.179 0.714- 65 1.01 21 1.69 51 0.858 0.591 0.534- 66 0.98 5 1.68 52 0.614 0.591 0.214- 67 1.01 27 1.69 53 0.835 0.178 0.541- 60 1.00 8 1.69 54 0.585 0.178 0.216- 69 1.00 31 1.69 55 0.860 0.591 0.044- 70 1.01 16 1.69 56 0.592 0.596 0.743- 42 1.60 37 1.69 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 0.011 0.593 0.151- 44 1.01 60 0.934 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 0.043 0.619 0.725- 48 0.97 64 0.933 0.174 0.101- 57 1.00 65 0.184 0.176 0.654- 50 1.01 66 0.931 0.622 0.514- 51 0.98 67 0.514 0.594 0.153- 52 1.01 68 0.434 0.175 0.601- 45 1.00 69 0.684 0.174 0.156- 54 1.00 70 0.761 0.594 0.105- 55 1.01 71 0.433 0.174 0.101- 49 1.00 72 0.684 0.175 0.654- 58 1.01 73 0.430 0.756 0.657- 79 0.96 74 0.480 0.686 0.614- 80 1.47 11 1.77 42 1.78 75 0.795 0.679 0.718- 42 1.59 76 0.322 0.682 0.389- 11 1.59 77 0.527 0.684 0.862- 42 1.59 78 0.129 0.669 0.575- 11 1.61 79 0.426 0.794 0.669- 73 0.96 80 0.612 0.697 0.519- 74 1.47 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) 0.849303730 0.307839860 0.063579050 0.849714070 0.385094570 0.444260890 0.099311940 0.307590970 0.192540350 0.099059090 0.383613180 0.318804190 0.856505450 0.539729490 0.436853940 0.102559400 0.537055060 0.307296690 0.851040640 0.459248510 0.063975800 0.845462730 0.229809980 0.442016880 0.099235840 0.458456730 0.191535870 0.095304180 0.229178890 0.314167440 0.319246660 0.655855210 0.521607960 0.849685010 0.307977800 0.565551510 0.850227520 0.384198110 0.937783470 0.099704150 0.309172470 0.693480450 0.100055170 0.387379390 0.812788240 0.852224270 0.538370060 0.947795410 0.107466820 0.541452280 0.828014000 0.850945710 0.463444630 0.564297920 0.845548550 0.229159640 0.942433070 0.099690170 0.466232180 0.693232020 0.095748040 0.230284580 0.815047380 0.349268400 0.307613200 0.063596400 0.349492700 0.385406970 0.443420630 0.599217050 0.307964630 0.192697890 0.600321010 0.384078520 0.318982250 0.353745110 0.537947500 0.430152670 0.607819650 0.538290110 0.309340000 0.352296690 0.457881480 0.069326050 0.345263290 0.229895410 0.441809420 0.603963890 0.459136030 0.192647390 0.595400300 0.229428150 0.314216400 0.348936110 0.308155480 0.564900650 0.349534330 0.384103100 0.938684300 0.598959580 0.308404670 0.692754570 0.599560870 0.386147630 0.813454780 0.354742690 0.536088290 0.953624690 0.600081410 0.539084050 0.824677660 0.349056170 0.463652070 0.564728900 0.345584680 0.229037810 0.942569720 0.600174400 0.464265580 0.691325840 0.595414040 0.229784450 0.814944380 0.600219330 0.658796020 0.738642880 0.347410180 0.593674430 0.514586120 0.110168100 0.590023800 0.212304550 0.334728790 0.178435420 0.540755900 0.084467350 0.177362740 0.216196280 0.365672020 0.589156000 0.047965460 0.140173750 0.600158850 0.762629540 0.334566910 0.177380880 0.040932620 0.084797910 0.179420850 0.714440590 0.858376280 0.591404680 0.533567170 0.613812790 0.590985450 0.213907590 0.834580370 0.178327450 0.540929400 0.584774730 0.177660390 0.216064860 0.859982520 0.590747320 0.044356370 0.591544960 0.595796140 0.742994460 0.834702470 0.177444590 0.040690620 0.584774970 0.178765150 0.714737590 0.011453340 0.593346620 0.151025860 0.933587910 0.175307170 0.601321110 0.183244390 0.173954750 0.155872530 0.263969900 0.593877820 0.105865410 0.043488690 0.618874170 0.724985550 0.933449420 0.174048970 0.101054970 0.184083700 0.175898020 0.654406360 0.931185800 0.621994570 0.514377030 0.513548350 0.593799800 0.153296470 0.433838030 0.175080510 0.600915580 0.683551340 0.174283080 0.155722910 0.760965630 0.594208020 0.105395740 0.433388220 0.174113600 0.101275020 0.683911530 0.175491560 0.654491200 0.429518180 0.756030870 0.656769910 0.480209700 0.686334440 0.613952080 0.795283040 0.678736750 0.718476140 0.322222810 0.682342190 0.388973720 0.526989710 0.684141340 0.862422920 0.128546820 0.669101630 0.574702890 0.425623350 0.793550060 0.669013220 0.612357960 0.696869450 0.519315590 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) 0.84930373 0.30783986 0.06357905 0.84971407 0.38509457 0.44426089 0.09931194 0.30759097 0.19254035 0.09905909 0.38361318 0.31880419 0.85650545 0.53972949 0.43685394 0.10255940 0.53705506 0.30729669 0.85104064 0.45924851 0.06397580 0.84546273 0.22980998 0.44201688 0.09923584 0.45845673 0.19153587 0.09530418 0.22917889 0.31416744 0.31924666 0.65585521 0.52160796 0.84968501 0.30797780 0.56555151 0.85022752 0.38419811 0.93778347 0.09970415 0.30917247 0.69348045 0.10005517 0.38737939 0.81278824 0.85222427 0.53837006 0.94779541 0.10746682 0.54145228 0.82801400 0.85094571 0.46344463 0.56429792 0.84554855 0.22915964 0.94243307 0.09969017 0.46623218 0.69323202 0.09574804 0.23028458 0.81504738 0.34926840 0.30761320 0.06359640 0.34949270 0.38540697 0.44342063 0.59921705 0.30796463 0.19269789 0.60032101 0.38407852 0.31898225 0.35374511 0.53794750 0.43015267 0.60781965 0.53829011 0.30934000 0.35229669 0.45788148 0.06932605 0.34526329 0.22989541 0.44180942 0.60396389 0.45913603 0.19264739 0.59540030 0.22942815 0.31421640 0.34893611 0.30815548 0.56490065 0.34953433 0.38410310 0.93868430 0.59895958 0.30840467 0.69275457 0.59956087 0.38614763 0.81345478 0.35474269 0.53608829 0.95362469 0.60008141 0.53908405 0.82467766 0.34905617 0.46365207 0.56472890 0.34558468 0.22903781 0.94256972 0.60017440 0.46426558 0.69132584 0.59541404 0.22978445 0.81494438 0.60021933 0.65879602 0.73864288 0.34741018 0.59367443 0.51458612 0.11016810 0.59002380 0.21230455 0.33472879 0.17843542 0.54075590 0.08446735 0.17736274 0.21619628 0.36567202 0.58915600 0.04796546 0.14017375 0.60015885 0.76262954 0.33456691 0.17738088 0.04093262 0.08479791 0.17942085 0.71444059 0.85837628 0.59140468 0.53356717 0.61381279 0.59098545 0.21390759 0.83458037 0.17832745 0.54092940 0.58477473 0.17766039 0.21606486 0.85998252 0.59074732 0.04435637 0.59154496 0.59579614 0.74299446 0.83470247 0.17744459 0.04069062 0.58477497 0.17876515 0.71473759 0.01145334 0.59334662 0.15102586 0.93358791 0.17530717 0.60132111 0.18324439 0.17395475 0.15587253 0.26396990 0.59387782 0.10586541 0.04348869 0.61887417 0.72498555 0.93344942 0.17404897 0.10105497 0.18408370 0.17589802 0.65440636 0.93118580 0.62199457 0.51437703 0.51354835 0.59379980 0.15329647 0.43383803 0.17508051 0.60091558 0.68355134 0.17428308 0.15572291 0.76096563 0.59420802 0.10539574 0.43338822 0.17411360 0.10127502 0.68391153 0.17549156 0.65449120 0.42951818 0.75603087 0.65676991 0.48020970 0.68633444 0.61395208 0.79528304 0.67873675 0.71847614 0.32222281 0.68234219 0.38897372 0.52698971 0.68414134 0.86242292 0.12854682 0.66910163 0.57470289 0.42562335 0.79355006 0.66901322 0.61235796 0.69686945 0.51931559 position of ions in cartesian coordinates (Angst): 6.50829941 7.79641386 0.68902270 6.51144389 9.75298210 4.81457077 0.76103733 7.79011042 2.08660983 0.75909971 9.71546412 3.45496390 6.56348691 13.66929701 4.73429973 0.78592294 13.60156386 3.33025413 6.52160953 11.63101961 0.69332238 6.47886545 5.82021352 4.79025185 0.76045417 11.61096684 2.07572402 0.73032546 5.80423040 3.40471423 2.44641908 16.61032022 5.65280108 6.51122120 7.79990736 6.12902876 6.51537851 9.73027817 10.16300329 0.76404287 7.83016381 7.51542794 0.76673277 9.81084791 8.80839748 6.53067980 13.63486781 10.27150528 0.82352899 13.71292873 8.97340300 6.52088207 11.73729139 6.11544328 6.47952309 5.80374287 10.21339221 0.76393574 11.80788944 7.51273564 0.73372681 5.83223333 8.83288037 2.67647868 7.79067343 0.68921072 2.67819751 9.76089400 4.80546466 4.59186018 7.79957381 2.08831714 4.60031993 9.72724941 3.45689358 2.71078415 13.62416597 4.66167632 4.65778276 13.63284298 3.35239801 2.69968477 11.59639794 0.75130443 2.64578712 5.82237713 4.78800355 4.62823569 11.62817092 2.08776985 4.56261204 5.81054321 3.40524482 2.67393230 7.80440732 6.12197522 2.67851652 9.72787193 10.17276582 4.58988716 7.81071835 7.50756139 4.59449490 9.77965211 8.81562095 2.71842871 13.57707925 10.33467871 4.59848385 13.65295047 8.93724622 2.67485234 11.74254506 6.12011392 2.64824996 5.80065738 10.21487312 4.59919644 11.75808293 7.49207787 4.56271733 5.81956694 8.83176413 4.59954075 16.68479976 8.00486494 2.66223895 15.03551735 5.57670357 0.84422917 14.94306076 2.30079961 2.56506019 4.51909113 5.86031228 0.64728175 4.49192423 2.34297530 2.80218126 14.92108269 0.51981416 1.07416546 15.19974307 8.26481461 2.56381969 4.49238364 0.44359745 0.64981486 4.54404833 7.74257843 6.57782327 14.97803321 5.78240615 4.70370879 14.96741570 2.31817217 6.39547283 4.51635666 5.86219255 4.48118723 4.49946257 2.34155106 6.59013205 14.96138478 0.48070151 4.53306818 15.08925220 8.05202414 6.39640850 4.49399718 0.44097483 4.48118907 4.52744194 7.74579709 0.08776809 15.02721517 1.63670651 7.15417751 4.43986445 6.51667321 1.40422009 4.40561279 1.68923113 2.02282774 15.04066844 1.14729097 0.33325818 15.67373100 7.85685690 7.15311625 4.40799902 1.09515898 1.41065180 4.45482843 7.09197187 7.13576990 15.75275888 5.57443761 3.93537236 15.03869249 1.66131370 3.32454421 4.43412401 6.51227838 5.23812227 4.41392814 1.68760966 5.83135572 15.04903116 1.14220104 3.32109727 4.40963586 1.09754372 5.24088245 4.44453435 7.09289130 3.29144077 19.14738902 7.11758627 3.67989495 17.38224329 6.65355832 6.09433346 17.18982268 7.78631273 2.46922562 17.28113477 4.21540934 4.03837485 17.32670041 9.34630141 0.98506714 16.94580170 6.22820464 3.26159429 20.09760753 7.25027021 4.69256028 17.64905506 5.62795807 -------------------------------------------------------------------------------------------------------- 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 810212. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9197. 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 2351 Maximum index for augmentation-charges 4208 (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) : 0.2102060E+04 (-0.1160595E+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 = 23478.34026275 -Hartree energ DENC = -37652.25895903 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.47931555 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02352805 eigenvalues EBANDS = -534.56445872 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2102.05998538 eV energy without entropy = 2102.08351343 energy(sigma->0) = 2102.06782806 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.2241832E+04 (-0.2154659E+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 = 23478.34026275 -Hartree energ DENC = -37652.25895903 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.47931555 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00648687 eigenvalues EBANDS = -2776.42687236 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -139.77241334 eV energy without entropy = -139.77890021 energy(sigma->0) = -139.77457563 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1880 total energy-change (2. order) :-0.3228426E+03 (-0.3196744E+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 = 23478.34026275 -Hartree energ DENC = -37652.25895903 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.47931555 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00340226 eigenvalues EBANDS = -3099.26634012 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -462.61496571 eV energy without entropy = -462.61836797 energy(sigma->0) = -462.61609980 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) :-0.1238891E+02 (-0.1233058E+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 = 23478.34026275 -Hartree energ DENC = -37652.25895903 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.47931555 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00356623 eigenvalues EBANDS = -3111.65541343 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -475.00387504 eV energy without entropy = -475.00744128 energy(sigma->0) = -475.00506379 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.4425177E+00 (-0.4420549E+00) number of electron 326.0000102 magnetization augmentation part 11.8296642 magnetization Broyden mixing: rms(total) = 0.42217E+01 rms(broyden)= 0.42175E+01 rms(prec ) = 0.43756E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23478.34026275 -Hartree energ DENC = -37652.25895903 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.47931555 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00357382 eigenvalues EBANDS = -3112.09793867 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -475.44639270 eV energy without entropy = -475.44996652 energy(sigma->0) = -475.44758397 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.2935288E+02 (-0.1259105E+02) number of electron 326.0000096 magnetization augmentation part 9.4962047 magnetization Broyden mixing: rms(total) = 0.24881E+01 rms(broyden)= 0.24872E+01 rms(prec ) = 0.25146E+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 = 23478.34026275 -Hartree energ DENC = -38045.86032712 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.38028792 PAW double counting = 19923.94128180 -19254.50960665 entropy T*S EENTRO = 0.00410847 eigenvalues EBANDS = -2708.27139570 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.09351433 eV energy without entropy = -446.09762280 energy(sigma->0) = -446.09488382 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) :-0.1622489E+00 (-0.1590933E+01) number of electron 326.0000098 magnetization augmentation part 8.9360980 magnetization Broyden mixing: rms(total) = 0.10503E+01 rms(broyden)= 0.10500E+01 rms(prec ) = 0.10752E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1972 1.1972 1.1972 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23478.34026275 -Hartree energ DENC = -38115.04056716 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.28291690 PAW double counting = 28331.19209919 -27661.83969831 entropy T*S EENTRO = 0.00342477 eigenvalues EBANDS = -2645.07607561 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.25576326 eV energy without entropy = -446.25918803 energy(sigma->0) = -446.25690485 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 2120 total energy-change (2. order) : 0.5042285E+00 (-0.1815642E+00) number of electron 326.0000097 magnetization augmentation part 9.1563869 magnetization Broyden mixing: rms(total) = 0.44968E+00 rms(broyden)= 0.44964E+00 rms(prec ) = 0.46307E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4745 1.0402 1.0402 2.3431 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23478.34026275 -Hartree energ DENC = -38130.18408133 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.21202509 PAW double counting = 31679.04101143 -31009.45908556 entropy T*S EENTRO = 0.00325130 eigenvalues EBANDS = -2631.58679262 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.75153474 eV energy without entropy = -445.75478604 energy(sigma->0) = -445.75261851 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 1904 total energy-change (2. order) : 0.4993824E-01 (-0.5198360E-01) number of electron 326.0000097 magnetization augmentation part 9.2159838 magnetization Broyden mixing: rms(total) = 0.85362E-01 rms(broyden)= 0.85329E-01 rms(prec ) = 0.90641E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4369 2.5012 1.0956 1.0956 1.0551 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23478.34026275 -Hartree energ DENC = -38177.53644416 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.36759384 PAW double counting = 34745.14482862 -34075.77475334 entropy T*S EENTRO = 0.00327839 eigenvalues EBANDS = -2588.12823680 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.70159650 eV energy without entropy = -445.70487489 energy(sigma->0) = -445.70268929 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 1976 total energy-change (2. order) :-0.8525363E-02 (-0.1280749E-01) number of electron 326.0000097 magnetization augmentation part 9.1721342 magnetization Broyden mixing: rms(total) = 0.50100E-01 rms(broyden)= 0.50057E-01 rms(prec ) = 0.53703E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4601 2.3928 1.7671 0.9863 1.0771 1.0771 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23478.34026275 -Hartree energ DENC = -38188.70627355 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.12902819 PAW double counting = 35133.67846841 -34464.26529493 entropy T*S EENTRO = 0.00326931 eigenvalues EBANDS = -2577.77145624 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.71012186 eV energy without entropy = -445.71339117 energy(sigma->0) = -445.71121163 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 2040 total energy-change (2. order) :-0.4306247E-02 (-0.1996027E-02) number of electron 326.0000097 magnetization augmentation part 9.1861663 magnetization Broyden mixing: rms(total) = 0.18277E-01 rms(broyden)= 0.18261E-01 rms(prec ) = 0.21934E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4475 2.5258 1.9745 1.0528 1.0528 1.1240 0.9548 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23478.34026275 -Hartree energ DENC = -38187.75566573 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.99620928 PAW double counting = 34985.52929520 -34315.99060382 entropy T*S EENTRO = 0.00325219 eigenvalues EBANDS = -2578.71905217 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.71442811 eV energy without entropy = -445.71768030 energy(sigma->0) = -445.71551217 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) :-0.2417751E-02 (-0.5642341E-03) number of electron 326.0000097 magnetization augmentation part 9.1893535 magnetization Broyden mixing: rms(total) = 0.11486E-01 rms(broyden)= 0.11482E-01 rms(prec ) = 0.14603E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4974 2.7707 2.4415 0.9395 1.1109 1.1109 1.0542 1.0542 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23478.34026275 -Hartree energ DENC = -38190.52160411 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.16241570 PAW double counting = 34988.07340976 -34318.53578134 entropy T*S EENTRO = 0.00325056 eigenvalues EBANDS = -2576.12067338 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.71684586 eV energy without entropy = -445.72009641 energy(sigma->0) = -445.71792938 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 1992 total energy-change (2. order) :-0.2381419E-02 (-0.3378663E-03) number of electron 326.0000097 magnetization augmentation part 9.1827302 magnetization Broyden mixing: rms(total) = 0.68768E-02 rms(broyden)= 0.68691E-02 rms(prec ) = 0.91406E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4076 2.6907 2.3349 1.0325 1.0325 1.0760 1.0760 1.0090 1.0090 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23478.34026275 -Hartree energ DENC = -38192.68035522 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.27261163 PAW double counting = 34973.28600361 -34303.74451755 entropy T*S EENTRO = 0.00324590 eigenvalues EBANDS = -2574.07835259 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.71922728 eV energy without entropy = -445.72247318 energy(sigma->0) = -445.72030924 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) :-0.8216189E-03 (-0.5646898E-04) number of electron 326.0000097 magnetization augmentation part 9.1851651 magnetization Broyden mixing: rms(total) = 0.50131E-02 rms(broyden)= 0.50110E-02 rms(prec ) = 0.73528E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3970 2.7766 2.1994 1.6030 1.1188 1.1188 1.0144 1.0144 0.9741 0.7540 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23478.34026275 -Hartree energ DENC = -38192.54813782 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.26362112 PAW double counting = 34965.54679343 -34296.00646611 entropy T*S EENTRO = 0.00324591 eigenvalues EBANDS = -2574.20124238 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.72004890 eV energy without entropy = -445.72329481 energy(sigma->0) = -445.72113087 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) :-0.1790362E-02 (-0.4170484E-04) number of electron 326.0000097 magnetization augmentation part 9.1853888 magnetization Broyden mixing: rms(total) = 0.29384E-02 rms(broyden)= 0.29360E-02 rms(prec ) = 0.49156E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4968 3.3826 2.4059 2.2527 0.9979 0.9979 1.0683 1.0683 1.1531 0.8773 0.7639 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23478.34026275 -Hartree energ DENC = -38193.02859120 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.28944074 PAW double counting = 34957.04188343 -34287.51201093 entropy T*S EENTRO = 0.00324576 eigenvalues EBANDS = -2573.73794402 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.72183926 eV energy without entropy = -445.72508502 energy(sigma->0) = -445.72292118 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1872 total energy-change (2. order) :-0.2472800E-02 (-0.4173657E-04) number of electron 326.0000097 magnetization augmentation part 9.1859930 magnetization Broyden mixing: rms(total) = 0.26551E-02 rms(broyden)= 0.26539E-02 rms(prec ) = 0.33882E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5531 3.9287 2.6381 2.3533 1.0002 1.0002 1.0719 1.0719 1.1398 1.1398 0.9135 0.8267 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23478.34026275 -Hartree energ DENC = -38193.29431222 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.29860000 PAW double counting = 34943.12891411 -34273.59994839 entropy T*S EENTRO = 0.00324409 eigenvalues EBANDS = -2573.48294660 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.72431206 eV energy without entropy = -445.72755615 energy(sigma->0) = -445.72539342 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) :-0.1165556E-02 (-0.3239532E-04) number of electron 326.0000097 magnetization augmentation part 9.1878327 magnetization Broyden mixing: rms(total) = 0.21403E-02 rms(broyden)= 0.21385E-02 rms(prec ) = 0.24802E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5448 4.2988 2.6063 2.3782 1.0357 1.0357 1.2200 1.2200 1.0563 1.0563 0.9699 0.8300 0.8300 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23478.34026275 -Hartree energ DENC = -38193.10063402 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.29231546 PAW double counting = 34947.24213614 -34277.71061647 entropy T*S EENTRO = 0.00324386 eigenvalues EBANDS = -2573.67405953 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.72547761 eV energy without entropy = -445.72872147 energy(sigma->0) = -445.72655890 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 1864 total energy-change (2. order) :-0.4215150E-03 (-0.1062509E-04) number of electron 326.0000097 magnetization augmentation part 9.1871910 magnetization Broyden mixing: rms(total) = 0.17680E-02 rms(broyden)= 0.17663E-02 rms(prec ) = 0.19870E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6376 5.1233 2.7233 2.2259 2.2259 1.0172 1.0172 1.0206 1.0206 1.0771 1.0771 1.0415 0.8599 0.8599 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23478.34026275 -Hartree energ DENC = -38193.02591784 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.29698759 PAW double counting = 34957.63934320 -34288.10843730 entropy T*S EENTRO = 0.00324400 eigenvalues EBANDS = -2573.75325574 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.72589913 eV energy without entropy = -445.72914313 energy(sigma->0) = -445.72698046 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1544 total energy-change (2. order) :-0.2793187E-03 (-0.4241363E-05) number of electron 326.0000097 magnetization augmentation part 9.1868290 magnetization Broyden mixing: rms(total) = 0.11783E-02 rms(broyden)= 0.11779E-02 rms(prec ) = 0.13085E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7146 6.4545 2.9672 2.3587 2.3587 1.0491 1.0491 0.9283 0.9283 1.0124 1.0124 1.0834 0.9192 0.9192 0.9632 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23478.34026275 -Hartree energ DENC = -38192.85213236 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.29442657 PAW double counting = 34962.51732356 -34292.98611182 entropy T*S EENTRO = 0.00324421 eigenvalues EBANDS = -2573.92506556 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.72617845 eV energy without entropy = -445.72942266 energy(sigma->0) = -445.72725985 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1688 total energy-change (2. order) :-0.1040787E-03 (-0.3300706E-05) number of electron 326.0000097 magnetization augmentation part 9.1866155 magnetization Broyden mixing: rms(total) = 0.68525E-03 rms(broyden)= 0.68456E-03 rms(prec ) = 0.76382E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6760 6.5861 3.0326 2.3658 2.3658 1.0599 1.0599 0.9979 0.9979 1.0434 1.0434 1.0296 1.0296 0.9112 0.9112 0.7055 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23478.34026275 -Hartree energ DENC = -38192.72545049 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.29281712 PAW double counting = 34963.27440365 -34293.74346869 entropy T*S EENTRO = 0.00324442 eigenvalues EBANDS = -2574.04996549 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.72628253 eV energy without entropy = -445.72952695 energy(sigma->0) = -445.72736400 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1104 total energy-change (2. order) :-0.4271862E-04 (-0.8257852E-06) number of electron 326.0000097 magnetization augmentation part 9.1866290 magnetization Broyden mixing: rms(total) = 0.43261E-03 rms(broyden)= 0.43239E-03 rms(prec ) = 0.50350E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6939 7.0600 3.0537 2.3539 2.3539 1.3313 1.3313 1.0326 1.0326 1.0214 1.0214 0.9309 0.9309 0.9256 0.9256 0.8986 0.8986 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23478.34026275 -Hartree energ DENC = -38192.63388036 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.29096524 PAW double counting = 34961.45451704 -34291.92289445 entropy T*S EENTRO = 0.00324443 eigenvalues EBANDS = -2574.14041409 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.72632525 eV energy without entropy = -445.72956967 energy(sigma->0) = -445.72740672 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1152 total energy-change (2. order) :-0.4271161E-04 (-0.3833055E-06) number of electron 326.0000097 magnetization augmentation part 9.1867012 magnetization Broyden mixing: rms(total) = 0.33830E-03 rms(broyden)= 0.33821E-03 rms(prec ) = 0.39306E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7305 7.3317 3.2137 2.5069 2.2671 2.2671 1.0254 1.0254 1.0139 1.0139 1.0708 1.0708 1.0258 1.0258 0.9423 0.9423 0.8381 0.8381 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23478.34026275 -Hartree energ DENC = -38192.54649010 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.29037886 PAW double counting = 34959.44747110 -34289.91573314 entropy T*S EENTRO = 0.00324440 eigenvalues EBANDS = -2574.22737603 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.72636796 eV energy without entropy = -445.72961236 energy(sigma->0) = -445.72744943 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1152 total energy-change (2. order) :-0.3572419E-04 (-0.2209649E-06) number of electron 326.0000097 magnetization augmentation part 9.1866750 magnetization Broyden mixing: rms(total) = 0.22911E-03 rms(broyden)= 0.22906E-03 rms(prec ) = 0.25988E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7543 7.5950 3.6713 2.7120 2.2347 2.2347 1.0533 1.0533 1.2368 1.2368 0.9681 0.9681 0.9781 0.9781 1.0921 0.9656 0.9656 0.8171 0.8171 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23478.34026275 -Hartree energ DENC = -38192.45675221 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.29051645 PAW double counting = 34958.57987704 -34289.04858234 entropy T*S EENTRO = 0.00324434 eigenvalues EBANDS = -2574.31684392 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.72640368 eV energy without entropy = -445.72964802 energy(sigma->0) = -445.72748513 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1032 total energy-change (2. order) :-0.1556362E-04 (-0.3682669E-06) number of electron 326.0000097 magnetization augmentation part 9.1866334 magnetization Broyden mixing: rms(total) = 0.18040E-03 rms(broyden)= 0.18014E-03 rms(prec ) = 0.19677E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6833 7.6296 3.7423 2.7414 2.2497 2.2497 1.0461 1.0461 1.2035 1.2035 0.9678 0.9678 0.9741 0.9741 1.0245 0.9682 0.9682 0.7817 0.7817 0.4631 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23478.34026275 -Hartree energ DENC = -38192.39875903 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.29031203 PAW double counting = 34958.97876835 -34289.44765760 entropy T*S EENTRO = 0.00324430 eigenvalues EBANDS = -2574.37446423 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.72641925 eV energy without entropy = -445.72966354 energy(sigma->0) = -445.72750068 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.3697332E-05 (-0.8970975E-07) number of electron 326.0000097 magnetization augmentation part 9.1866334 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23478.34026275 -Hartree energ DENC = -38192.38349767 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.29011844 PAW double counting = 34958.78480371 -34289.25349751 entropy T*S EENTRO = 0.00324430 eigenvalues EBANDS = -2574.38973117 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.72642294 eV energy without entropy = -445.72966724 energy(sigma->0) = -445.72750438 -------------------------------------------------------------------------------------------------------- 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 -89.2904 2 -89.3257 3 -89.2820 4 -89.3091 5 -89.6159 6 -89.5721 7 -89.2105 8 -89.6413 9 -89.1993 10 -89.6332 11 -91.4417 12 -89.2474 13 -89.3042 14 -89.2662 15 -89.3528 16 -89.5858 17 -89.5604 18 -89.3286 19 -89.6371 20 -89.3384 21 -89.6445 22 -89.2807 23 -89.3594 24 -89.2872 25 -89.3045 26 -89.8089 27 -89.5741 28 -89.1653 29 -89.6443 30 -89.1969 31 -89.6374 32 -89.2617 33 -89.3053 34 -89.2637 35 -89.3568 36 -89.5169 37 -89.8392 38 -89.3728 39 -89.6299 40 -89.3908 41 -89.6445 42 -91.3207 43 -76.9680 44 -76.4772 45 -76.4553 46 -76.4548 47 -76.4484 48 -76.3789 49 -76.4543 50 -76.4567 51 -76.4658 52 -76.4372 53 -76.4465 54 -76.4570 55 -76.4790 56 -76.8976 57 -76.4609 58 -76.4507 59 -39.6979 60 -39.7693 61 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2.00000 86 -5.9028 2.00000 87 -5.8624 2.00000 88 -5.7530 2.00000 89 -5.6737 2.00000 90 -5.6002 2.00000 91 -5.4356 2.00000 92 -5.3535 2.00000 93 -5.3165 2.00000 94 -5.2063 2.00000 95 -5.1935 2.00000 96 -5.1299 2.00000 97 -5.0817 2.00000 98 -5.0479 2.00000 99 -4.9339 2.00000 100 -4.8139 2.00000 101 -4.7691 2.00000 102 -4.7108 2.00000 103 -4.5950 2.00000 104 -4.5120 2.00000 105 -4.4874 2.00000 106 -4.4778 2.00000 107 -4.4596 2.00000 108 -4.3543 2.00000 109 -4.2989 2.00000 110 -4.2483 2.00000 111 -4.2141 2.00000 112 -4.1870 2.00000 113 -4.1503 2.00000 114 -4.1448 2.00000 115 -4.1387 2.00000 116 -4.0672 2.00000 117 -4.0392 2.00000 118 -4.0075 2.00000 119 -3.9524 2.00000 120 -3.8789 2.00000 121 -3.8528 2.00000 122 -3.7205 2.00000 123 -3.6597 2.00000 124 -3.6034 2.00000 125 -3.5820 2.00000 126 -3.3828 2.00000 127 -3.3097 2.00000 128 -3.2879 2.00000 129 -3.2712 2.00000 130 -3.2404 2.00000 131 -3.2339 2.00000 132 -3.1970 2.00000 133 -3.1183 2.00000 134 -3.0847 2.00000 135 -3.0254 2.00000 136 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-.167E+02 -.248E-03 -.959E-03 0.440E-03 0.368E+02 -.810E+03 -.525E+02 -.383E+02 0.861E+03 0.595E+02 0.147E+01 -.512E+02 -.703E+01 0.116E-03 -.665E-03 -.774E-04 -.234E+03 -.823E+03 0.310E+03 0.264E+03 0.834E+03 -.339E+03 -.293E+02 -.113E+02 0.288E+02 0.187E-04 -.133E-02 0.206E-03 ----------------------------------------------------------------------------------------------- -.621E+02 0.392E+02 0.220E+02 0.398E-12 -.216E-11 -.171E-12 0.622E+02 -.392E+02 -.220E+02 -.137E-03 -.464E-02 0.665E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.50830 7.79641 0.68902 -0.002064 0.004047 -0.009569 6.51144 9.75298 4.81457 0.006986 0.002114 0.052106 0.76104 7.79011 2.08661 -0.002360 0.008848 0.010355 0.75910 9.71546 3.45496 -0.007702 0.003006 -0.054982 6.56349 13.66930 4.73430 -0.014617 -0.030323 0.001275 0.78592 13.60156 3.33025 -0.041820 -0.021740 -0.084223 6.52161 11.63102 0.69332 -0.017626 -0.023494 0.003283 6.47887 5.82021 4.79025 -0.000533 -0.002446 0.013203 0.76045 11.61097 2.07572 0.017539 -0.008489 0.004755 0.73033 5.80423 3.40471 -0.003998 0.000629 -0.011775 2.44642 16.61032 5.65280 -0.040624 0.327453 -0.078724 6.51122 7.79991 6.12903 -0.001920 -0.004005 -0.021546 6.51538 9.73028 10.16300 -0.011806 -0.011003 0.040702 0.76404 7.83016 7.51543 -0.004408 -0.022940 0.014495 0.76673 9.81085 8.80840 0.015738 -0.047393 -0.016752 6.53068 13.63487 10.27151 0.077180 0.017607 0.051148 0.82353 13.71293 8.97340 -0.031106 -0.086994 -0.007752 6.52088 11.73729 6.11544 0.001012 -0.008781 -0.006294 6.47952 5.80374 10.21339 0.002057 0.016833 0.015038 0.76394 11.80789 7.51274 0.006605 -0.052549 0.006852 0.73373 5.83223 8.83288 -0.000184 -0.003568 -0.004924 2.67648 7.79067 0.68921 0.005234 0.010634 -0.010382 2.67820 9.76089 4.80546 0.002240 0.036274 0.034290 4.59186 7.79957 2.08832 0.009495 0.000462 0.006716 4.60032 9.72725 3.45689 0.015246 -0.017091 -0.044545 2.71078 13.62417 4.66168 -0.031949 -0.012974 0.028767 4.65778 13.63284 3.35240 0.009122 0.000319 -0.025369 2.69968 11.59640 0.75130 0.014082 -0.003192 -0.045633 2.64579 5.82238 4.78800 0.004723 -0.012259 0.003115 4.62824 11.62817 2.08777 -0.011631 0.017721 0.068675 4.56261 5.81054 3.40524 0.009690 0.005122 -0.009899 2.67393 7.80441 6.12198 0.009398 0.001675 -0.017260 2.67852 9.72787 10.17277 0.013089 -0.004124 0.047771 4.58989 7.81072 7.50756 0.013445 0.001565 0.024594 4.59449 9.77965 8.81562 -0.008277 -0.004745 -0.039180 2.71843 13.57708 10.33468 -0.038107 0.015014 0.042518 4.59848 13.65295 8.93725 -0.008117 0.122438 -0.067468 2.67485 11.74255 6.12011 0.003228 0.007192 -0.021446 2.64825 5.80066 10.21487 0.005651 0.003435 0.017956 4.59920 11.75808 7.49208 -0.000896 -0.017065 0.008854 4.56272 5.81957 8.83176 0.006626 0.001393 -0.010639 4.59954 16.68480 8.00486 0.008230 0.256309 0.021899 2.66224 15.03552 5.57670 0.024683 -0.340312 -0.058900 0.84423 14.94306 2.30080 0.040840 -0.020733 0.045038 2.56506 4.51909 5.86031 -0.010618 -0.004055 -0.003300 0.64728 4.49192 2.34298 -0.007637 0.000186 0.006674 2.80218 14.92108 0.51981 0.033952 -0.023284 -0.031497 1.07417 15.19974 8.26481 0.138601 -0.115632 0.065250 2.56382 4.49238 0.44360 -0.008451 -0.005560 -0.008147 0.64981 4.54405 7.74258 -0.010106 0.001662 0.007030 6.57782 14.97803 5.78241 0.057339 0.073232 -0.016445 4.70371 14.96742 2.31817 0.036710 -0.026562 0.052539 6.39547 4.51636 5.86219 -0.006852 -0.003213 -0.008096 4.48119 4.49946 2.34155 -0.009153 0.006214 0.009215 6.59013 14.96138 0.48070 0.018876 0.002300 -0.045802 4.53307 15.08925 8.05202 -0.041204 -0.350866 0.140532 6.39641 4.49400 0.44097 -0.003795 0.010153 -0.010968 4.48119 4.52744 7.74580 -0.007302 0.003738 0.011658 0.08777 15.02722 1.63671 -0.036695 0.004580 0.011957 7.15418 4.43986 6.51667 0.009205 0.004909 0.004657 1.40422 4.40561 1.68923 0.010258 0.009629 -0.001763 2.02283 15.04067 1.14729 -0.014289 -0.019947 0.023201 0.33326 15.67373 7.85686 -0.231828 0.098823 -0.085600 7.15312 4.40800 1.09516 0.008313 0.008157 0.002254 1.41065 4.45483 7.09197 0.009761 0.012788 -0.002204 7.13577 15.75276 5.57444 -0.142016 -0.054397 -0.013428 3.93537 15.03869 1.66131 -0.016052 -0.007991 0.010340 3.32454 4.43412 6.51228 0.010180 0.011889 0.007408 5.23812 4.41393 1.68761 0.007571 0.007272 -0.001250 5.83136 15.04903 1.14220 -0.013995 -0.012108 0.019475 3.32110 4.40964 1.09754 0.007854 0.005010 0.003319 5.24088 4.44453 7.09289 0.010460 0.004689 -0.001499 3.29144 19.14739 7.11759 0.053260 0.233289 -0.041049 3.67989 17.38224 6.65356 -0.166530 0.040606 0.055648 6.09433 17.18982 7.78631 0.054981 -0.042247 0.205764 2.46923 17.28113 4.21541 0.042140 0.044920 0.002627 4.03837 17.32670 9.34630 -0.043728 -0.029108 -0.111838 0.98507 16.94580 6.22820 0.090562 0.132650 -0.009844 3.26159 20.09761 7.25027 -0.048779 -0.245337 -0.003768 4.69256 17.64906 5.62796 0.176614 0.119745 -0.159198 ----------------------------------------------------------------------------------- total drift: 0.056831 0.024934 0.023735 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -445.7264229424 eV energy without entropy= -445.7296672417 energy(sigma->0) = -445.72750438 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 11.4 % volume of typ 2: 1.2 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.4 % total charge # of ion s p d tot ------------------------------------------ 1 0.723 0.925 0.057 1.706 2 0.722 0.932 0.062 1.716 3 0.723 0.927 0.057 1.708 4 0.722 0.936 0.063 1.720 5 0.705 0.925 0.155 1.785 6 0.708 0.934 0.150 1.791 7 0.724 0.944 0.060 1.727 8 0.706 0.915 0.147 1.769 9 0.723 0.947 0.061 1.730 10 0.706 0.917 0.148 1.771 11 0.630 0.960 0.493 2.083 12 0.724 0.930 0.058 1.712 13 0.722 0.935 0.063 1.720 14 0.724 0.927 0.057 1.708 15 0.722 0.926 0.061 1.709 16 0.708 0.928 0.149 1.786 17 0.706 0.927 0.159 1.793 18 0.723 0.929 0.057 1.709 19 0.706 0.917 0.148 1.770 20 0.724 0.922 0.056 1.702 21 0.706 0.915 0.148 1.768 22 0.723 0.927 0.057 1.707 23 0.722 0.929 0.061 1.712 24 0.723 0.926 0.057 1.706 25 0.722 0.935 0.063 1.720 26 0.708 0.914 0.151 1.773 27 0.708 0.927 0.150 1.785 28 0.723 0.950 0.061 1.734 29 0.706 0.916 0.148 1.769 30 0.723 0.944 0.060 1.728 31 0.706 0.916 0.147 1.770 32 0.724 0.930 0.058 1.711 33 0.722 0.934 0.062 1.718 34 0.724 0.928 0.057 1.709 35 0.722 0.927 0.061 1.710 36 0.708 0.937 0.150 1.795 37 0.706 0.909 0.149 1.764 38 0.722 0.926 0.057 1.706 39 0.706 0.918 0.148 1.772 40 0.722 0.925 0.057 1.704 41 0.706 0.915 0.148 1.769 42 0.628 0.957 0.492 2.077 43 1.237 2.979 0.005 4.221 44 1.247 2.932 0.009 4.188 45 1.247 2.932 0.009 4.188 46 1.247 2.931 0.009 4.187 47 1.247 2.935 0.009 4.191 48 1.247 2.941 0.010 4.198 49 1.247 2.931 0.009 4.187 50 1.246 2.932 0.009 4.188 51 1.246 2.935 0.010 4.191 52 1.247 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 4.189 56 1.236 2.973 0.005 4.214 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 0.152 0.006 0.000 0.158 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 0.156 67 0.136 0.006 0.000 0.142 68 0.139 0.006 0.000 0.145 69 0.139 0.006 0.000 0.145 70 0.137 0.006 0.000 0.143 71 0.139 0.006 0.000 0.145 72 0.139 0.006 0.000 0.145 73 0.139 0.007 0.001 0.146 74 0.998 2.044 0.019 3.061 75 1.474 3.752 0.006 5.232 76 1.475 3.749 0.006 5.231 77 1.476 3.746 0.006 5.227 78 1.473 3.755 0.005 5.234 79 1.472 3.744 0.007 5.223 80 1.494 3.637 0.010 5.140 -------------------------------------------------- tot 61.80 110.53 5.01 177.35 total amount of memory used by VASP MPI-rank0 810212. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9197. 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): 711.816 User time (sec): 710.152 System time (sec): 1.664 Elapsed time (sec): 711.873 Maximum memory used (kb): 1594984. Average memory used (kb): N/A Minor page faults: 162389 Major page faults: 0 Voluntary context switches: 7430