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 00:04:37 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 2.37 6 0.102 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 30 2.35 9 2.35 16 2.37 8 0.845 0.230 0.442- 53 1.69 10 2.36 31 2.36 12 2.39 9 0.099 0.458 0.192- 4 2.34 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 1.58 43 1.59 78 1.60 74 1.76 12 0.850 0.308 0.566- 2 2.35 34 2.37 14 2.37 8 2.39 13 0.850 0.384 0.938- 7 2.34 15 2.35 35 2.35 1 2.37 14 0.100 0.309 0.694- 15 2.36 32 2.37 12 2.37 21 2.39 15 0.100 0.387 0.813- 13 2.35 33 2.35 14 2.36 20 2.38 16 0.852 0.538 0.948- 55 1.69 37 2.35 17 2.35 7 2.37 17 0.108 0.541 0.828- 48 1.66 36 2.34 16 2.35 20 2.40 18 0.851 0.463 0.564- 40 2.37 20 2.37 2 2.37 5 2.37 19 0.846 0.229 0.942- 57 1.69 21 2.36 41 2.36 1 2.39 20 0.100 0.466 0.693- 18 2.37 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 0.350 0.385 0.444- 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- 33 2.34 36 2.34 30 2.35 9 2.35 29 0.345 0.230 0.442- 45 1.69 10 2.36 31 2.36 32 2.39 30 0.604 0.459 0.193- 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 2.37 34 2.37 29 2.39 33 0.349 0.384 0.939- 28 2.34 35 2.35 15 2.35 22 2.36 34 0.599 0.308 0.693- 35 2.36 32 2.37 12 2.37 41 2.39 35 0.600 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 28 2.34 37 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 2.37 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 1.59 74 1.77 43 0.347 0.594 0.514- 11 1.59 26 1.68 44 0.110 0.590 0.212- 59 1.01 6 1.69 45 0.335 0.178 0.541- 68 1.00 29 1.69 46 0.084 0.177 0.216- 61 1.00 10 1.69 47 0.366 0.589 0.048- 62 1.01 36 1.69 48 0.140 0.600 0.763- 63 0.97 17 1.66 49 0.335 0.177 0.041- 71 1.00 39 1.69 50 0.085 0.179 0.714- 65 1.00 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 1.59 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 1.00 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 0.429 0.756 0.657- 79 0.95 74 0.481 0.686 0.614- 80 1.47 11 1.76 42 1.77 75 0.795 0.679 0.718- 42 1.59 76 0.323 0.682 0.389- 11 1.58 77 0.527 0.684 0.862- 42 1.59 78 0.129 0.669 0.575- 11 1.60 79 0.426 0.793 0.669- 73 0.95 80 0.613 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) 0.849312850 0.307842970 0.063531620 0.849692700 0.385101550 0.444312550 0.099328220 0.307598440 0.192596810 0.099082530 0.383615810 0.318797000 0.856555530 0.539716430 0.436887250 0.102459390 0.537034890 0.307273690 0.851074780 0.459265600 0.063876550 0.845464550 0.229819030 0.442023490 0.099173550 0.458449050 0.191601470 0.095314450 0.229188800 0.314172100 0.319378400 0.655936930 0.521795350 0.849697390 0.307984150 0.565507450 0.850272080 0.384212360 0.937828770 0.099724980 0.309196870 0.693548260 0.100046970 0.387408160 0.812647640 0.852257710 0.538390340 0.947748770 0.107564480 0.541478130 0.828124440 0.850959880 0.463422820 0.564221720 0.845553210 0.229161540 0.942433260 0.099692270 0.466215070 0.693316100 0.095754200 0.230303050 0.815023560 0.349260010 0.307609420 0.063543230 0.349505360 0.385390940 0.443502750 0.599203970 0.307979590 0.192764520 0.600298050 0.384102260 0.318948170 0.353713570 0.538032040 0.430289120 0.607956360 0.538255390 0.309299550 0.352315220 0.457856550 0.069332310 0.345260060 0.229917130 0.441828100 0.604060440 0.459118080 0.192618220 0.595389930 0.229430160 0.314221580 0.348924030 0.308170070 0.564830930 0.349490250 0.384094750 0.938726160 0.598933740 0.308407200 0.692796310 0.599554650 0.386150500 0.813367880 0.354976710 0.536074180 0.953678610 0.600212220 0.539144710 0.824563200 0.349029330 0.463545240 0.564704260 0.345578270 0.229046120 0.942571190 0.600156020 0.464250310 0.691427350 0.595408530 0.229793170 0.814932810 0.599991230 0.658757250 0.738625460 0.346970460 0.593721280 0.514442300 0.110119520 0.590022980 0.212312120 0.334743700 0.178446740 0.540757060 0.084478350 0.177368080 0.216191810 0.365659380 0.589153600 0.048013040 0.140056640 0.600006260 0.762535480 0.334579450 0.177386270 0.040939670 0.084810750 0.179425340 0.714440690 0.858461480 0.591395370 0.533561910 0.613776210 0.590978060 0.213901500 0.834592220 0.178330190 0.540933600 0.584785610 0.177659870 0.216057100 0.859959330 0.590743610 0.044364850 0.591521080 0.595878510 0.742918000 0.834704540 0.177443760 0.040700980 0.584787710 0.178766510 0.714732670 0.011472100 0.593352250 0.151031640 0.933583530 0.175305320 0.601319960 0.183239010 0.173952380 0.155873160 0.263958390 0.593900260 0.105877820 0.043291470 0.618920120 0.725024980 0.933447220 0.174047180 0.101053560 0.184079270 0.175896340 0.654409420 0.931031340 0.622006630 0.514310360 0.513536040 0.593818230 0.153265700 0.433833660 0.175080370 0.600911700 0.683551410 0.174280890 0.155719970 0.760932200 0.594220640 0.105407640 0.433387740 0.174111810 0.101276150 0.683908560 0.175489700 0.654492480 0.429417370 0.756223330 0.656820720 0.480591890 0.686171360 0.614102680 0.795116430 0.678703170 0.718312860 0.322562560 0.682347700 0.389223400 0.526697000 0.684186740 0.862355470 0.128629940 0.668967660 0.574687490 0.425600840 0.793415290 0.669004730 0.612590260 0.696843440 0.519127030 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) 0.84931285 0.30784297 0.06353162 0.84969270 0.38510155 0.44431255 0.09932822 0.30759844 0.19259681 0.09908253 0.38361581 0.31879700 0.85655553 0.53971643 0.43688725 0.10245939 0.53703489 0.30727369 0.85107478 0.45926560 0.06387655 0.84546455 0.22981903 0.44202349 0.09917355 0.45844905 0.19160147 0.09531445 0.22918880 0.31417210 0.31937840 0.65593693 0.52179535 0.84969739 0.30798415 0.56550745 0.85027208 0.38421236 0.93782877 0.09972498 0.30919687 0.69354826 0.10004697 0.38740816 0.81264764 0.85225771 0.53839034 0.94774877 0.10756448 0.54147813 0.82812444 0.85095988 0.46342282 0.56422172 0.84555321 0.22916154 0.94243326 0.09969227 0.46621507 0.69331610 0.09575420 0.23030305 0.81502356 0.34926001 0.30760942 0.06354323 0.34950536 0.38539094 0.44350275 0.59920397 0.30797959 0.19276452 0.60029805 0.38410226 0.31894817 0.35371357 0.53803204 0.43028912 0.60795636 0.53825539 0.30929955 0.35231522 0.45785655 0.06933231 0.34526006 0.22991713 0.44182810 0.60406044 0.45911808 0.19261822 0.59538993 0.22943016 0.31422158 0.34892403 0.30817007 0.56483093 0.34949025 0.38409475 0.93872616 0.59893374 0.30840720 0.69279631 0.59955465 0.38615050 0.81336788 0.35497671 0.53607418 0.95367861 0.60021222 0.53914471 0.82456320 0.34902933 0.46354524 0.56470426 0.34557827 0.22904612 0.94257119 0.60015602 0.46425031 0.69142735 0.59540853 0.22979317 0.81493281 0.59999123 0.65875725 0.73862546 0.34697046 0.59372128 0.51444230 0.11011952 0.59002298 0.21231212 0.33474370 0.17844674 0.54075706 0.08447835 0.17736808 0.21619181 0.36565938 0.58915360 0.04801304 0.14005664 0.60000626 0.76253548 0.33457945 0.17738627 0.04093967 0.08481075 0.17942534 0.71444069 0.85846148 0.59139537 0.53356191 0.61377621 0.59097806 0.21390150 0.83459222 0.17833019 0.54093360 0.58478561 0.17765987 0.21605710 0.85995933 0.59074361 0.04436485 0.59152108 0.59587851 0.74291800 0.83470454 0.17744376 0.04070098 0.58478771 0.17876651 0.71473267 0.01147210 0.59335225 0.15103164 0.93358353 0.17530532 0.60131996 0.18323901 0.17395238 0.15587316 0.26395839 0.59390026 0.10587782 0.04329147 0.61892012 0.72502498 0.93344722 0.17404718 0.10105356 0.18407927 0.17589634 0.65440942 0.93103134 0.62200663 0.51431036 0.51353604 0.59381823 0.15326570 0.43383366 0.17508037 0.60091170 0.68355141 0.17428089 0.15571997 0.76093220 0.59422064 0.10540764 0.43338774 0.17411181 0.10127615 0.68390856 0.17548970 0.65449248 0.42941737 0.75622333 0.65682072 0.48059189 0.68617136 0.61410268 0.79511643 0.67870317 0.71831286 0.32256256 0.68234770 0.38922340 0.52669700 0.68418674 0.86235547 0.12862994 0.66896766 0.57468749 0.42560084 0.79341529 0.66900473 0.61259026 0.69684344 0.51912703 position of ions in cartesian coordinates (Angst): 6.50836930 7.79649263 0.68850868 6.51128013 9.75315888 4.81513063 0.76116208 7.79029961 2.08722171 0.75927934 9.71553073 3.45488598 6.56387068 13.66896625 4.73466072 0.78515655 13.60105303 3.33000487 6.52187115 11.63145244 0.69224678 6.47887939 5.82044272 4.79032349 0.75997683 11.61077233 2.07643495 0.73040416 5.80448139 3.40476473 2.44742862 16.61238988 5.65483187 6.51131607 7.80006818 6.12855127 6.51571998 9.73063907 10.16349422 0.76420249 7.83078177 7.51616282 0.76666994 9.81157654 8.80687376 6.53093606 13.63538143 10.27099984 0.82427737 13.71358342 8.97459987 6.52099066 11.73673902 6.11461748 6.47955880 5.80379099 10.21339427 0.76395183 11.80745611 7.51364684 0.73377401 5.83270110 8.83262223 2.67641438 7.79057769 0.68863450 2.67829452 9.76048802 4.80635461 4.59175994 7.79995269 2.08903922 4.60014399 9.72785066 3.45652424 2.71054246 13.62630705 4.66315507 4.65883038 13.63196366 3.35195964 2.69982676 11.59576656 0.75137227 2.64576237 5.82292722 4.78820600 4.62897556 11.62771632 2.08745373 4.56253257 5.81059412 3.40530096 2.67383973 7.80477683 6.12121964 2.67817873 9.72766046 10.17321946 4.58968914 7.81078243 7.50801374 4.59444724 9.77972479 8.81467919 2.72022203 13.57672190 10.33526305 4.59948626 13.65448675 8.93600578 2.67464666 11.73983946 6.11984689 2.64820084 5.80086784 10.21488905 4.59905560 11.75769620 7.49317796 4.56267511 5.81978778 8.83163874 4.59779279 16.68381786 8.00467615 2.65886933 15.03670388 5.57514496 0.84385689 14.94304000 2.30088165 2.56517445 4.51937783 5.86032486 0.64736604 4.49205947 2.34292685 2.80208439 14.92102190 0.52032980 1.07326804 15.19587854 8.26379526 2.56391578 4.49252015 0.44367385 0.64991326 4.54416205 7.74257951 6.57847617 14.97779742 5.78234914 4.70342847 14.96722854 2.31810617 6.39556364 4.51642606 5.86223807 4.48127061 4.49944940 2.34146697 6.58995434 14.96129082 0.48079341 4.53288519 15.09133832 8.05119552 6.39642436 4.49397615 0.44108710 4.48128670 4.52747639 7.74574378 0.08791185 15.02735775 1.63676915 7.15414395 4.43981760 6.51666075 1.40417886 4.40555277 1.68923796 2.02273954 15.04123676 1.14742546 0.33174686 15.67489474 7.85728421 7.15309939 4.40795369 1.09514370 1.41061785 4.45478589 7.09200503 7.13458626 15.75306431 5.57371509 3.93527803 15.03915926 1.66098024 3.32451072 4.43412047 6.51223633 5.23812281 4.41387268 1.68757780 5.83109954 15.04935077 1.14233000 3.32109359 4.40959052 1.09755597 5.24085969 4.44448724 7.09290517 3.29066825 19.15226330 7.11813692 3.68282371 17.37811310 6.65519041 6.09305671 17.18897222 7.78454323 2.47182915 17.28127432 4.21811518 4.03613178 17.32785021 9.34557044 0.98570409 16.94240875 6.22803775 3.26142180 20.09419432 7.25017820 4.69434042 17.64839633 5.62591460 -------------------------------------------------------------------------------------------------------- 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 810216. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9201. 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 2354 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) : 0.2102551E+04 (-0.1160641E+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 = 23489.08318474 -Hartree energ DENC = -37662.11458190 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.50993149 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02343157 eigenvalues EBANDS = -534.99145644 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2102.55099922 eV energy without entropy = 2102.57443078 energy(sigma->0) = 2102.55880974 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.2242296E+04 (-0.2155090E+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 = 23489.08318474 -Hartree energ DENC = -37662.11458190 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.50993149 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00649984 eigenvalues EBANDS = -2777.31775019 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -139.74536312 eV energy without entropy = -139.75186296 energy(sigma->0) = -139.74752974 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) :-0.3229010E+03 (-0.3197240E+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 = 23489.08318474 -Hartree energ DENC = -37662.11458190 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.50993149 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00338065 eigenvalues EBANDS = -3100.21567552 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -462.64640765 eV energy without entropy = -462.64978830 energy(sigma->0) = -462.64753453 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1960 total energy-change (2. order) :-0.1236589E+02 (-0.1230763E+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 = 23489.08318474 -Hartree energ DENC = -37662.11458190 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.50993149 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00354332 eigenvalues EBANDS = -3112.58172346 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -475.01229292 eV energy without entropy = -475.01583624 energy(sigma->0) = -475.01347403 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.4484815E+00 (-0.4480313E+00) number of electron 326.0000103 magnetization augmentation part 11.8324983 magnetization Broyden mixing: rms(total) = 0.42247E+01 rms(broyden)= 0.42205E+01 rms(prec ) = 0.43786E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23489.08318474 -Hartree energ DENC = -37662.11458190 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.50993149 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00355076 eigenvalues EBANDS = -3113.03021244 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -475.46077447 eV energy without entropy = -475.46432522 energy(sigma->0) = -475.46195805 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.2936955E+02 (-0.1259059E+02) number of electron 326.0000097 magnetization augmentation part 9.5006293 magnetization Broyden mixing: rms(total) = 0.24890E+01 rms(broyden)= 0.24881E+01 rms(prec ) = 0.25156E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0727 1.0727 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23489.08318474 -Hartree energ DENC = -38056.10201311 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.41789446 PAW double counting = 19931.11075099 -19261.68577598 entropy T*S EENTRO = 0.00405912 eigenvalues EBANDS = -2708.80120299 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.09122856 eV energy without entropy = -446.09528768 energy(sigma->0) = -446.09258160 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1752 total energy-change (2. order) :-0.1631274E+00 (-0.1593337E+01) number of electron 326.0000098 magnetization augmentation part 8.9392867 magnetization Broyden mixing: rms(total) = 0.10506E+01 rms(broyden)= 0.10503E+01 rms(prec ) = 0.10755E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1973 1.1973 1.1973 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23489.08318474 -Hartree energ DENC = -38125.67221986 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.33608766 PAW double counting = 28351.83833742 -27682.50103892 entropy T*S EENTRO = 0.00340284 eigenvalues EBANDS = -2645.22398401 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.25435592 eV energy without entropy = -446.25775876 energy(sigma->0) = -446.25549020 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.5046252E+00 (-0.1815173E+00) number of electron 326.0000097 magnetization augmentation part 9.1599435 magnetization Broyden mixing: rms(total) = 0.44982E+00 rms(broyden)= 0.44978E+00 rms(prec ) = 0.46319E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4738 1.0392 1.0392 2.3430 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23489.08318474 -Hartree energ DENC = -38140.94676891 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.26390876 PAW double counting = 31702.93486059 -31033.36848863 entropy T*S EENTRO = 0.00323606 eigenvalues EBANDS = -2631.60153749 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.74973068 eV energy without entropy = -445.75296674 energy(sigma->0) = -445.75080937 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 1936 total energy-change (2. order) : 0.4924331E-01 (-0.5240688E-01) number of electron 326.0000097 magnetization augmentation part 9.2202484 magnetization Broyden mixing: rms(total) = 0.86054E-01 rms(broyden)= 0.86021E-01 rms(prec ) = 0.91323E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4353 2.5000 1.0963 1.0963 1.0487 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23489.08318474 -Hartree energ DENC = -38188.41168345 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.41588936 PAW double counting = 34788.08749205 -34118.73369559 entropy T*S EENTRO = 0.00326145 eigenvalues EBANDS = -2588.02681014 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.70048737 eV energy without entropy = -445.70374882 energy(sigma->0) = -445.70157452 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) :-0.8201571E-02 (-0.1295979E-01) number of electron 326.0000097 magnetization augmentation part 9.1761469 magnetization Broyden mixing: rms(total) = 0.50588E-01 rms(broyden)= 0.50545E-01 rms(prec ) = 0.54146E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4638 2.3882 1.7794 0.9921 1.0796 1.0796 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23489.08318474 -Hartree energ DENC = -38199.74697880 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.18292889 PAW double counting = 35174.07745825 -34504.68147682 entropy T*S EENTRO = 0.00325346 eigenvalues EBANDS = -2577.50893287 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.70868894 eV energy without entropy = -445.71194240 energy(sigma->0) = -445.70977343 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 2032 total energy-change (2. order) :-0.4404103E-02 (-0.2050152E-02) number of electron 326.0000097 magnetization augmentation part 9.1899658 magnetization Broyden mixing: rms(total) = 0.18512E-01 rms(broyden)= 0.18497E-01 rms(prec ) = 0.22071E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4512 2.5364 1.9804 1.1203 0.9664 1.0517 1.0517 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23489.08318474 -Hartree energ DENC = -38198.87437712 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.04998749 PAW double counting = 35018.45973183 -34348.93805094 entropy T*S EENTRO = 0.00323675 eigenvalues EBANDS = -2578.37868001 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.71309304 eV energy without entropy = -445.71632979 energy(sigma->0) = -445.71417196 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 1904 total energy-change (2. order) :-0.2352437E-02 (-0.5654586E-03) number of electron 326.0000097 magnetization augmentation part 9.1929301 magnetization Broyden mixing: rms(total) = 0.11472E-01 rms(broyden)= 0.11468E-01 rms(prec ) = 0.14516E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5047 2.7794 2.4544 0.9502 1.1172 1.1172 1.0574 1.0574 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23489.08318474 -Hartree energ DENC = -38201.78953883 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.22306862 PAW double counting = 35021.31271939 -34351.79281984 entropy T*S EENTRO = 0.00323530 eigenvalues EBANDS = -2575.63716908 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.71544548 eV energy without entropy = -445.71868078 energy(sigma->0) = -445.71652392 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) :-0.2441331E-02 (-0.3582807E-03) number of electron 326.0000097 magnetization augmentation part 9.1860088 magnetization Broyden mixing: rms(total) = 0.71687E-02 rms(broyden)= 0.71611E-02 rms(prec ) = 0.92961E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4119 2.6897 2.3041 1.0514 1.0514 1.1017 1.1017 0.9977 0.9977 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23489.08318474 -Hartree energ DENC = -38204.01406538 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.33172835 PAW double counting = 35000.79557430 -34331.27255188 entropy T*S EENTRO = 0.00323059 eigenvalues EBANDS = -2573.52686174 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.71788681 eV energy without entropy = -445.72111740 energy(sigma->0) = -445.71896368 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 2008 total energy-change (2. order) :-0.7421029E-03 (-0.5694264E-04) number of electron 326.0000097 magnetization augmentation part 9.1888629 magnetization Broyden mixing: rms(total) = 0.50211E-02 rms(broyden)= 0.50190E-02 rms(prec ) = 0.73131E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3978 2.7800 2.2299 1.5523 1.1172 1.1172 1.0177 1.0177 0.9731 0.7748 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23489.08318474 -Hartree energ DENC = -38203.83875679 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.32036815 PAW double counting = 34994.61909249 -34325.09693279 entropy T*S EENTRO = 0.00323074 eigenvalues EBANDS = -2573.69068966 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.71862892 eV energy without entropy = -445.72185966 energy(sigma->0) = -445.71970583 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) :-0.1798410E-02 (-0.4499984E-04) number of electron 326.0000097 magnetization augmentation part 9.1890298 magnetization Broyden mixing: rms(total) = 0.30068E-02 rms(broyden)= 0.30042E-02 rms(prec ) = 0.48904E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4932 3.3509 2.4184 2.2123 1.0028 1.0028 1.0735 1.0735 1.1437 0.8751 0.7789 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23489.08318474 -Hartree energ DENC = -38204.38438253 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.34698739 PAW double counting = 34984.76718789 -34315.25531111 entropy T*S EENTRO = 0.00323048 eigenvalues EBANDS = -2573.16319840 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.72042733 eV energy without entropy = -445.72365781 energy(sigma->0) = -445.72150415 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1864 total energy-change (2. order) :-0.2377839E-02 (-0.3835981E-04) number of electron 326.0000097 magnetization augmentation part 9.1897291 magnetization Broyden mixing: rms(total) = 0.28174E-02 rms(broyden)= 0.28162E-02 rms(prec ) = 0.35290E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5486 3.9261 2.6188 2.3451 0.9967 0.9967 1.0665 1.0665 1.1167 1.1167 0.8925 0.8925 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23489.08318474 -Hartree energ DENC = -38204.68388378 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.35565081 PAW double counting = 34972.03100058 -34302.52046758 entropy T*S EENTRO = 0.00322900 eigenvalues EBANDS = -2572.87339314 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.72280516 eV energy without entropy = -445.72603416 energy(sigma->0) = -445.72388150 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 1976 total energy-change (2. order) :-0.1147722E-02 (-0.3032225E-04) number of electron 326.0000097 magnetization augmentation part 9.1914672 magnetization Broyden mixing: rms(total) = 0.21463E-02 rms(broyden)= 0.21446E-02 rms(prec ) = 0.24950E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5255 4.1760 2.5897 2.3832 1.0651 1.0651 1.1492 1.1492 1.0478 1.0478 1.0040 0.8142 0.8142 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23489.08318474 -Hartree energ DENC = -38204.54808568 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.35087290 PAW double counting = 34975.99768929 -34306.48496203 entropy T*S EENTRO = 0.00322877 eigenvalues EBANDS = -2573.00775508 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.72395289 eV energy without entropy = -445.72718165 energy(sigma->0) = -445.72502914 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 1880 total energy-change (2. order) :-0.4244318E-03 (-0.1120677E-04) number of electron 326.0000097 magnetization augmentation part 9.1909964 magnetization Broyden mixing: rms(total) = 0.18238E-02 rms(broyden)= 0.18222E-02 rms(prec ) = 0.20544E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6226 5.0150 2.7104 2.1564 2.1564 1.0246 1.0246 1.0184 1.0184 1.1116 1.0459 1.0459 0.8833 0.8833 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23489.08318474 -Hartree energ DENC = -38204.46338089 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.35382676 PAW double counting = 34986.31553415 -34316.80269945 entropy T*S EENTRO = 0.00322886 eigenvalues EBANDS = -2573.09594570 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.72437732 eV energy without entropy = -445.72760618 energy(sigma->0) = -445.72545360 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1576 total energy-change (2. order) :-0.3096126E-03 (-0.4400610E-05) number of electron 326.0000097 magnetization augmentation part 9.1905671 magnetization Broyden mixing: rms(total) = 0.12594E-02 rms(broyden)= 0.12591E-02 rms(prec ) = 0.13937E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7110 6.3697 2.9950 2.3841 2.3467 1.0481 1.0481 1.0223 1.0223 0.9340 0.9340 1.0041 1.0041 0.9207 0.9207 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23489.08318474 -Hartree energ DENC = -38204.32051791 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.35250947 PAW double counting = 34991.65762525 -34322.14485719 entropy T*S EENTRO = 0.00322908 eigenvalues EBANDS = -2573.23773459 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.72468693 eV energy without entropy = -445.72791601 energy(sigma->0) = -445.72576329 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1680 total energy-change (2. order) :-0.1180742E-03 (-0.3487575E-05) number of electron 326.0000097 magnetization augmentation part 9.1903651 magnetization Broyden mixing: rms(total) = 0.72162E-03 rms(broyden)= 0.72100E-03 rms(prec ) = 0.79689E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6816 6.5693 3.0702 2.4193 2.3025 1.0570 1.0570 0.9959 0.9959 1.0643 1.0643 1.0057 1.0057 0.9389 0.9389 0.7385 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23489.08318474 -Hartree energ DENC = -38204.18162824 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.35033376 PAW double counting = 34993.06851644 -34323.55571438 entropy T*S EENTRO = 0.00322929 eigenvalues EBANDS = -2573.37460082 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.72480500 eV energy without entropy = -445.72803429 energy(sigma->0) = -445.72588143 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1104 total energy-change (2. order) :-0.4167905E-04 (-0.8764627E-06) number of electron 326.0000097 magnetization augmentation part 9.1903853 magnetization Broyden mixing: rms(total) = 0.43021E-03 rms(broyden)= 0.42995E-03 rms(prec ) = 0.49969E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6907 6.9952 3.0814 2.3710 2.3710 1.0523 1.0523 1.2842 1.2842 0.9096 0.9096 1.0193 1.0193 0.9378 0.9378 0.9131 0.9131 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23489.08318474 -Hartree energ DENC = -38204.09149266 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.34838564 PAW double counting = 34991.03774448 -34321.52432007 entropy T*S EENTRO = 0.00322930 eigenvalues EBANDS = -2573.46345231 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.72484668 eV energy without entropy = -445.72807598 energy(sigma->0) = -445.72592312 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1104 total energy-change (2. order) :-0.3951748E-04 (-0.3687717E-06) number of electron 326.0000097 magnetization augmentation part 9.1904592 magnetization Broyden mixing: rms(total) = 0.31432E-03 rms(broyden)= 0.31423E-03 rms(prec ) = 0.37210E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7246 7.3030 3.2058 2.4923 2.2196 2.2196 1.0159 1.0159 1.0197 1.0197 1.0760 1.0760 1.0411 1.0411 0.9314 0.9314 0.8550 0.8550 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23489.08318474 -Hartree energ DENC = -38204.01281257 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.34781362 PAW double counting = 34988.97709056 -34319.46349154 entropy T*S EENTRO = 0.00322927 eigenvalues EBANDS = -2573.54177449 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.72488620 eV energy without entropy = -445.72811548 energy(sigma->0) = -445.72596263 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1152 total energy-change (2. order) :-0.3777936E-04 (-0.2556837E-06) number of electron 326.0000097 magnetization augmentation part 9.1904418 magnetization Broyden mixing: rms(total) = 0.25069E-03 rms(broyden)= 0.25064E-03 rms(prec ) = 0.28112E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7579 7.5678 3.6807 2.7294 2.2843 2.2843 1.0608 1.0608 1.1967 1.1967 0.9779 0.9779 0.9691 0.9691 1.0725 0.9702 0.9702 0.8366 0.8366 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23489.08318474 -Hartree energ DENC = -38203.92368513 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.34803906 PAW double counting = 34987.73954263 -34318.22643571 entropy T*S EENTRO = 0.00322922 eigenvalues EBANDS = -2573.63067301 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.72492398 eV energy without entropy = -445.72815320 energy(sigma->0) = -445.72600039 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.1663511E-04 (-0.3219439E-06) number of electron 326.0000097 magnetization augmentation part 9.1903881 magnetization Broyden mixing: rms(total) = 0.18478E-03 rms(broyden)= 0.18460E-03 rms(prec ) = 0.20061E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6809 7.5917 3.7291 2.7522 2.2839 2.2839 1.0569 1.0569 1.1845 1.1845 0.9700 0.9700 0.9666 0.9666 1.0276 0.9802 0.9802 0.8200 0.8200 0.3126 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23489.08318474 -Hartree energ DENC = -38203.86507501 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.34794557 PAW double counting = 34988.08187595 -34318.56904226 entropy T*S EENTRO = 0.00322918 eigenvalues EBANDS = -2573.68893299 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.72494062 eV energy without entropy = -445.72816980 energy(sigma->0) = -445.72601701 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.3545636E-05 (-0.1036051E-06) number of electron 326.0000097 magnetization augmentation part 9.1903881 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23489.08318474 -Hartree energ DENC = -38203.85080513 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.34779584 PAW double counting = 34988.08154152 -34318.56851450 entropy T*S EENTRO = 0.00322918 eigenvalues EBANDS = -2573.70325001 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.72494416 eV energy without entropy = -445.72817334 energy(sigma->0) = -445.72602055 -------------------------------------------------------------------------------------------------------- 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 -89.2840 2 -89.3193 3 -89.2756 4 -89.3037 5 -89.6079 6 -89.5627 7 -89.2051 8 -89.6360 9 -89.1938 10 -89.6276 11 -91.4392 12 -89.2414 13 -89.2965 14 -89.2603 15 -89.3439 16 -89.5811 17 -89.5530 18 -89.3217 19 -89.6323 20 -89.3286 21 -89.6395 22 -89.2743 23 -89.3532 24 -89.2809 25 -89.2984 26 -89.7996 27 -89.5662 28 -89.1599 29 -89.6388 30 -89.1907 31 -89.6321 32 -89.2561 33 -89.2983 34 -89.2583 35 -89.3498 36 -89.5132 37 -89.8396 38 -89.3643 39 -89.6245 40 -89.3849 41 -89.6397 42 -91.3085 43 -76.9607 44 -76.4705 45 -76.4499 46 -76.4494 47 -76.4441 48 -76.3839 49 -76.4490 50 -76.4517 51 -76.4612 52 -76.4284 53 -76.4413 54 -76.4519 55 -76.4737 56 -76.9069 57 -76.4562 58 -76.4458 59 -39.6954 60 -39.7655 61 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2.00000 86 -5.8966 2.00000 87 -5.8560 2.00000 88 -5.7494 2.00000 89 -5.6756 2.00000 90 -5.5985 2.00000 91 -5.4325 2.00000 92 -5.3489 2.00000 93 -5.3122 2.00000 94 -5.2019 2.00000 95 -5.1890 2.00000 96 -5.1259 2.00000 97 -5.0784 2.00000 98 -5.0427 2.00000 99 -4.9326 2.00000 100 -4.8101 2.00000 101 -4.7695 2.00000 102 -4.7077 2.00000 103 -4.5921 2.00000 104 -4.5147 2.00000 105 -4.4831 2.00000 106 -4.4728 2.00000 107 -4.4560 2.00000 108 -4.3555 2.00000 109 -4.2974 2.00000 110 -4.2440 2.00000 111 -4.2094 2.00000 112 -4.1823 2.00000 113 -4.1474 2.00000 114 -4.1402 2.00000 115 -4.1355 2.00000 116 -4.0631 2.00000 117 -4.0334 2.00000 118 -4.0023 2.00000 119 -3.9474 2.00000 120 -3.8740 2.00000 121 -3.8474 2.00000 122 -3.7152 2.00000 123 -3.6564 2.00000 124 -3.5979 2.00000 125 -3.5767 2.00000 126 -3.3777 2.00000 127 -3.3379 2.00000 128 -3.3212 2.00000 129 -3.3040 2.00000 130 -3.2362 2.00000 131 -3.2295 2.00000 132 -3.1917 2.00000 133 -3.1140 2.00000 134 -3.0796 2.00000 135 -3.0207 2.00000 136 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-.166E+02 -.234E-03 -.105E-02 0.413E-03 0.369E+02 -.812E+03 -.526E+02 -.384E+02 0.864E+03 0.598E+02 0.146E+01 -.519E+02 -.717E+01 0.126E-03 -.636E-03 -.834E-04 -.234E+03 -.823E+03 0.310E+03 0.263E+03 0.835E+03 -.339E+03 -.291E+02 -.113E+02 0.287E+02 0.267E-03 -.128E-02 -.226E-04 ----------------------------------------------------------------------------------------------- -.627E+02 0.393E+02 0.215E+02 0.000E+00 0.273E-11 0.000E+00 0.627E+02 -.392E+02 -.214E+02 0.534E-03 -.545E-02 0.146E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.50837 7.79649 0.68851 -0.002868 0.004843 0.003881 6.51128 9.75316 4.81513 0.008188 -0.002836 0.035652 0.76116 7.79030 2.08722 -0.003940 0.006346 -0.002609 0.75928 9.71553 3.45489 -0.009350 0.001450 -0.043446 6.56387 13.66897 4.73466 -0.017690 -0.029898 -0.007792 0.78516 13.60105 3.33000 -0.022323 -0.016064 -0.073768 6.52187 11.63145 0.69225 -0.018301 -0.024917 0.014211 6.47888 5.82044 4.79032 -0.000376 -0.006392 0.011357 0.75998 11.61077 2.07643 0.022173 -0.004706 -0.010697 0.73040 5.80448 3.40476 -0.004651 -0.003378 -0.011907 2.44743 16.61239 5.65483 -0.012987 0.250247 -0.088688 6.51132 7.80007 6.12855 -0.002745 -0.005875 -0.007560 6.51572 9.73064 10.16349 -0.015140 -0.016762 0.021079 0.76420 7.83078 7.51616 -0.006400 -0.029247 -0.003024 0.76667 9.81158 8.80687 0.015125 -0.056098 0.012436 6.53094 13.63538 10.27100 0.080363 0.018721 0.054072 0.82428 13.71358 8.97460 -0.039896 -0.163391 0.015033 6.52099 11.73674 6.11462 -0.001159 -0.000904 0.017352 6.47956 5.80379 10.21339 0.002013 0.015262 0.013853 0.76395 11.80746 7.51365 0.005640 -0.040212 -0.007525 0.73377 5.83270 8.83262 -0.000341 -0.009231 -0.001165 2.67641 7.79058 0.68863 0.006386 0.011013 0.003920 2.67829 9.76049 4.80635 0.001976 0.037348 0.013230 4.59176 7.79995 2.08904 0.010996 -0.003592 -0.006991 4.60014 9.72785 3.45652 0.019120 -0.021533 -0.032393 2.71054 13.62631 4.66316 -0.030692 -0.066356 -0.005390 4.65883 13.63196 3.35196 -0.014973 0.014999 -0.012085 2.69983 11.59577 0.75137 0.013623 -0.001980 -0.038454 2.64576 5.82293 4.78821 0.005252 -0.019868 -0.000611 4.62898 11.62772 2.08745 -0.017689 0.022374 0.061097 4.56253 5.81059 3.40530 0.009179 0.004324 -0.010219 2.67384 7.80478 6.12122 0.008712 -0.004734 -0.000048 2.67818 9.72766 10.17322 0.015470 -0.002034 0.028716 4.58969 7.81078 7.50801 0.016129 0.000628 0.008982 4.59445 9.77972 8.81468 -0.005015 -0.006873 -0.012844 2.72022 13.57672 10.33526 -0.049437 0.020233 0.037360 4.59949 13.65449 8.93601 -0.016759 0.110367 -0.057038 2.67465 11.73984 6.11985 0.003975 0.045742 -0.009445 2.64820 5.80087 10.21489 0.006203 -0.001310 0.016335 4.59906 11.75770 7.49318 0.001405 -0.008696 -0.015860 4.56268 5.81979 8.83164 0.006869 -0.003205 -0.007529 4.59779 16.68382 8.00468 0.087749 0.346767 0.064660 2.65887 15.03670 5.57514 0.036788 -0.314567 -0.032578 0.84386 14.94304 2.30088 0.046672 -0.022685 0.051134 2.56517 4.51938 5.86032 -0.014443 -0.002992 -0.006308 0.64737 4.49206 2.34293 -0.010416 0.002343 0.011588 2.80208 14.92102 0.52033 0.043148 -0.021395 -0.037250 1.07327 15.19588 8.26380 0.066847 0.020250 -0.014571 2.56392 4.49252 0.44367 -0.011716 -0.004537 -0.012538 0.64991 4.54416 7.74258 -0.012722 0.004106 0.010307 6.57848 14.97780 5.78235 0.042790 0.057646 -0.009105 4.70343 14.96723 2.31811 0.043652 -0.027726 0.051794 6.39556 4.51643 5.86224 -0.009990 -0.001654 -0.011856 4.48127 4.49945 2.34147 -0.012354 0.008658 0.014015 6.58995 14.96129 0.48079 0.016088 0.006721 -0.045241 4.53289 15.09134 8.05120 -0.050247 -0.467835 0.158981 6.39642 4.49398 0.44109 -0.006148 0.012427 -0.016238 4.48129 4.52748 7.74574 -0.010962 0.005735 0.015959 0.08791 15.02736 1.63677 -0.044631 0.004944 0.006776 7.15414 4.43982 6.51666 0.012187 0.005515 0.006742 1.40418 4.40555 1.68924 0.013360 0.010501 -0.003744 2.02274 15.04124 1.14743 -0.018680 -0.023998 0.026309 0.33175 15.67489 7.85728 -0.144512 0.035891 -0.036258 7.15310 4.40795 1.09514 0.011135 0.008618 0.004667 1.41062 4.45479 7.09201 0.012552 0.013490 -0.004249 7.13459 15.75306 5.57372 -0.129994 -0.041135 -0.018786 3.93528 15.03916 1.66098 -0.016274 -0.012597 0.014830 3.32451 4.43412 6.51224 0.013277 0.012815 0.009337 5.23812 4.41387 1.68758 0.010214 0.008035 -0.002940 5.83110 15.04935 1.14233 -0.012658 -0.014577 0.018589 3.32109 4.40959 1.09756 0.010688 0.005921 0.005194 5.24086 4.44449 7.09291 0.013938 0.005161 -0.004124 3.29067 19.15226 7.11814 0.066542 -0.126112 -0.085959 3.68282 17.37811 6.65519 -0.186498 0.098695 -0.051448 6.09306 17.18897 7.78454 0.049624 -0.043338 0.220438 2.47183 17.28127 4.21812 0.038798 0.079635 -0.037463 4.03613 17.32785 9.34557 -0.036778 -0.039251 -0.123313 0.98570 16.94241 6.22804 0.055601 0.167631 0.015776 3.26142 20.09419 7.25018 -0.061799 0.126316 0.046293 4.69434 17.64840 5.62591 0.133115 0.102777 -0.100897 ----------------------------------------------------------------------------------- total drift: 0.054207 0.019698 0.024816 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -445.7249441616 eV energy without entropy= -445.7281733403 energy(sigma->0) = -445.72602055 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 11.4 % volume of typ 2: 1.2 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.4 % total charge # of ion s p d tot ------------------------------------------ 1 0.723 0.925 0.057 1.705 2 0.722 0.932 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 0.933 0.150 1.791 7 0.724 0.944 0.060 1.727 8 0.706 0.915 0.147 1.769 9 0.723 0.947 0.061 1.730 10 0.706 0.917 0.148 1.771 11 0.630 0.961 0.494 2.086 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 1.710 16 0.708 0.929 0.149 1.786 17 0.706 0.928 0.161 1.795 18 0.723 0.929 0.057 1.709 19 0.706 0.916 0.148 1.770 20 0.724 0.922 0.056 1.702 21 0.706 0.915 0.147 1.768 22 0.723 0.927 0.057 1.707 23 0.722 0.929 0.061 1.713 24 0.723 0.926 0.057 1.706 25 0.722 0.935 0.063 1.720 26 0.708 0.914 0.152 1.774 27 0.708 0.927 0.149 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 0.936 0.150 1.795 37 0.706 0.909 0.149 1.764 38 0.722 0.926 0.057 1.705 39 0.706 0.918 0.148 1.772 40 0.722 0.925 0.057 1.704 41 0.706 0.915 0.147 1.769 42 0.628 0.960 0.494 2.083 43 1.236 2.980 0.005 4.222 44 1.247 2.932 0.009 4.188 45 1.247 2.932 0.009 4.188 46 1.247 2.931 0.009 4.187 47 1.247 2.936 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 2.936 0.010 4.192 52 1.247 2.932 0.009 4.188 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 2.974 0.005 4.216 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 0.151 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 0.141 0.007 0.001 0.149 74 0.998 2.045 0.019 3.062 75 1.474 3.752 0.006 5.232 76 1.475 3.750 0.006 5.231 77 1.476 3.746 0.006 5.227 78 1.473 3.756 0.005 5.234 79 1.472 3.748 0.008 5.227 80 1.494 3.636 0.009 5.139 -------------------------------------------------- tot 61.81 110.55 5.01 177.37 total amount of memory used by VASP MPI-rank0 810216. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9201. kBytes fftplans : 75476. kBytes grid : 187729. kBytes one-center: 245. kBytes wavefun : 507565. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 712.246 User time (sec): 710.718 System time (sec): 1.528 Elapsed time (sec): 712.334 Maximum memory used (kb): 1569796. Average memory used (kb): N/A Minor page faults: 162796 Major page faults: 0 Voluntary context switches: 7423