vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.19 11:09:05 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 0.848 0.307 0.063- 13 2.36 3 2.38 24 2.38 19 2.38 2 0.849 0.385 0.445- 12 2.35 25 2.36 4 2.36 18 2.37 3 0.098 0.307 0.193- 4 2.36 1 2.38 22 2.38 10 2.38 4 0.099 0.383 0.318- 9 2.34 3 2.36 2 2.36 23 2.36 5 0.857 0.541 0.436- 51 1.65 6 2.35 27 2.36 18 2.39 6 0.103 0.537 0.307- 44 1.68 9 2.35 5 2.35 26 2.36 7 0.848 0.458 0.066- 13 2.34 16 2.35 30 2.36 9 2.36 8 0.845 0.229 0.442- 53 1.69 10 2.37 31 2.37 12 2.39 9 0.099 0.458 0.193- 4 2.34 6 2.35 28 2.36 7 2.36 10 0.095 0.229 0.314- 46 1.69 8 2.37 29 2.37 3 2.38 11 0.338 0.658 0.523- 76 1.57 78 1.63 43 1.67 74 1.72 12 0.849 0.308 0.564- 2 2.35 34 2.37 14 2.37 8 2.39 13 0.849 0.384 0.939- 7 2.34 35 2.36 1 2.36 15 2.36 14 0.099 0.308 0.694- 15 2.36 32 2.37 12 2.37 21 2.39 15 0.100 0.386 0.812- 14 2.36 13 2.36 33 2.36 20 2.37 16 0.850 0.537 0.950- 55 1.68 17 2.34 7 2.35 37 2.37 17 0.098 0.540 0.825- 48 1.70 16 2.34 36 2.37 20 2.39 18 0.850 0.464 0.562- 2 2.37 20 2.37 40 2.38 5 2.39 19 0.845 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38 20 0.099 0.465 0.692- 15 2.37 18 2.37 38 2.38 17 2.39 21 0.095 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.39 22 0.348 0.307 0.063- 33 2.36 24 2.38 3 2.38 39 2.38 23 0.349 0.385 0.444- 32 2.35 25 2.36 4 2.36 38 2.37 24 0.598 0.307 0.193- 25 2.36 22 2.38 1 2.38 31 2.38 25 0.599 0.383 0.318- 30 2.33 23 2.36 24 2.36 2 2.36 26 0.353 0.539 0.433- 43 1.65 6 2.36 27 2.36 38 2.38 27 0.606 0.539 0.309- 52 1.68 26 2.36 30 2.36 5 2.36 28 0.351 0.458 0.067- 33 2.34 36 2.35 9 2.36 30 2.37 29 0.345 0.229 0.442- 45 1.69 10 2.37 31 2.37 32 2.39 30 0.601 0.459 0.196- 25 2.33 7 2.36 27 2.36 28 2.37 31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38 32 0.348 0.307 0.564- 23 2.35 34 2.37 14 2.37 29 2.39 33 0.350 0.384 0.939- 28 2.34 22 2.36 35 2.36 15 2.36 34 0.598 0.308 0.693- 35 2.36 12 2.37 32 2.37 41 2.39 35 0.599 0.386 0.812- 34 2.36 13 2.36 33 2.36 40 2.37 36 0.350 0.537 0.951- 47 1.68 28 2.35 37 2.36 17 2.37 37 0.598 0.540 0.823- 56 1.64 36 2.36 16 2.37 40 2.39 38 0.350 0.463 0.563- 23 2.37 40 2.37 20 2.38 26 2.38 39 0.345 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38 40 0.600 0.464 0.692- 35 2.37 38 2.37 18 2.38 37 2.39 41 0.595 0.229 0.815- 58 1.69 39 2.36 19 2.36 34 2.39 42 0.603 0.660 0.742- 77 1.60 75 1.60 56 1.64 74 1.71 43 0.353 0.593 0.521- 26 1.65 11 1.67 44 0.112 0.589 0.211- 59 1.01 6 1.68 45 0.334 0.178 0.541- 68 1.00 29 1.69 46 0.084 0.177 0.216- 61 1.00 10 1.69 47 0.362 0.589 0.046- 62 1.01 36 1.68 48 0.122 0.600 0.756- 63 0.95 17 1.70 49 0.334 0.177 0.041- 71 1.00 39 1.69 50 0.084 0.179 0.715- 65 1.00 21 1.69 51 0.853 0.594 0.526- 66 0.98 5 1.65 52 0.615 0.590 0.210- 67 1.01 27 1.68 53 0.834 0.178 0.541- 60 1.01 8 1.69 54 0.584 0.177 0.216- 69 1.00 31 1.69 55 0.862 0.589 0.044- 70 1.02 16 1.68 56 0.593 0.595 0.743- 42 1.64 37 1.64 57 0.834 0.177 0.041- 64 1.00 19 1.69 58 0.584 0.178 0.715- 72 1.01 41 1.69 59 0.012 0.594 0.151- 44 1.01 60 0.933 0.175 0.602- 53 1.01 61 0.183 0.173 0.156- 46 1.00 62 0.262 0.594 0.106- 47 1.01 63 0.043 0.626 0.725- 48 0.95 64 0.933 0.174 0.101- 57 1.00 65 0.183 0.175 0.655- 50 1.00 66 0.945 0.621 0.524- 51 0.98 67 0.514 0.594 0.151- 52 1.01 68 0.433 0.174 0.601- 45 1.00 69 0.683 0.174 0.156- 54 1.00 70 0.763 0.594 0.105- 55 1.02 71 0.433 0.173 0.101- 49 1.00 72 0.683 0.175 0.655- 58 1.01 73 0.446 0.740 0.646- 79 1.17 74 0.463 0.687 0.637- 42 1.71 11 1.72 75 0.803 0.675 0.721- 42 1.60 76 0.355 0.680 0.387- 11 1.57 77 0.553 0.681 0.877- 42 1.60 78 0.133 0.668 0.558- 11 1.63 79 0.428 0.785 0.666- 73 1.17 80 0.575 0.746 0.517- 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) 0.848442290 0.307172820 0.062906320 0.848900160 0.385155130 0.444646770 0.098331770 0.307054740 0.192975310 0.098587760 0.383188720 0.317775000 0.856596160 0.541492370 0.436269990 0.103127870 0.537346810 0.306916450 0.848068290 0.458439420 0.065765320 0.844846180 0.229330230 0.442127280 0.099156120 0.458325820 0.192652390 0.094772080 0.228611220 0.313972730 0.337697280 0.658428430 0.523397060 0.848697970 0.307719140 0.564478820 0.849168080 0.383757200 0.939083780 0.098561470 0.308263220 0.693954730 0.099589910 0.386451640 0.812336340 0.849559100 0.536902960 0.950024730 0.098421280 0.539709280 0.825191990 0.850336330 0.464026400 0.561790860 0.844906150 0.228551420 0.942696080 0.099439350 0.464570840 0.691776560 0.094941840 0.229500370 0.814897520 0.348350060 0.307160850 0.062999690 0.349168260 0.384726820 0.444048370 0.598422640 0.307218270 0.192874150 0.599325240 0.383392370 0.317694210 0.353109780 0.539247520 0.433437260 0.606111640 0.538891900 0.309273530 0.351033660 0.458317480 0.066921500 0.344837540 0.229091370 0.442017280 0.600513770 0.459316720 0.195586150 0.594878010 0.228728050 0.313918920 0.348293120 0.307454110 0.564421480 0.349672530 0.383785180 0.939458430 0.598474900 0.307921800 0.693466180 0.599351030 0.385845020 0.812184540 0.350158260 0.536698130 0.951332330 0.598206410 0.540071270 0.822754680 0.350103270 0.463145260 0.562666890 0.344864630 0.228543510 0.942799050 0.600313490 0.464192600 0.691911110 0.594831420 0.229313810 0.814887300 0.602709920 0.660028620 0.741998470 0.352679720 0.592586310 0.521276770 0.112161320 0.589484490 0.211334710 0.333897500 0.177855180 0.541118130 0.083678190 0.176980890 0.215969620 0.361856720 0.588869850 0.046208040 0.121793430 0.599672830 0.755996070 0.333778740 0.177031480 0.041118240 0.083983990 0.178733900 0.714506250 0.853361970 0.594190030 0.526496490 0.614848620 0.589784790 0.210184270 0.833789800 0.178167040 0.541442350 0.583987160 0.177119670 0.215849860 0.862324100 0.589437560 0.043930080 0.592706010 0.595183960 0.742624900 0.833931590 0.177054310 0.041054560 0.583814700 0.178471720 0.714703020 0.012295800 0.593613060 0.151112850 0.932994280 0.174811740 0.601591010 0.182657320 0.173398000 0.155877410 0.262048700 0.593582590 0.106364050 0.043071980 0.625574600 0.725275380 0.932828080 0.173515990 0.101258130 0.183367380 0.175126080 0.654595710 0.945352340 0.621273470 0.524388840 0.513527750 0.593946810 0.150813480 0.432959700 0.174468530 0.601334780 0.682892220 0.173540430 0.155677850 0.762611050 0.593598140 0.104877810 0.432788290 0.173484830 0.101207810 0.683131660 0.175020510 0.654672610 0.446250630 0.740098920 0.646118410 0.463299830 0.687129070 0.636555910 0.803368590 0.675401490 0.720955540 0.354912940 0.679588640 0.387355570 0.552971950 0.680688650 0.876562830 0.132901450 0.667909670 0.558123040 0.427574900 0.785210300 0.666447640 0.574765260 0.745739970 0.516983750 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) 0.84844229 0.30717282 0.06290632 0.84890016 0.38515513 0.44464677 0.09833177 0.30705474 0.19297531 0.09858776 0.38318872 0.31777500 0.85659616 0.54149237 0.43626999 0.10312787 0.53734681 0.30691645 0.84806829 0.45843942 0.06576532 0.84484618 0.22933023 0.44212728 0.09915612 0.45832582 0.19265239 0.09477208 0.22861122 0.31397273 0.33769728 0.65842843 0.52339706 0.84869797 0.30771914 0.56447882 0.84916808 0.38375720 0.93908378 0.09856147 0.30826322 0.69395473 0.09958991 0.38645164 0.81233634 0.84955910 0.53690296 0.95002473 0.09842128 0.53970928 0.82519199 0.85033633 0.46402640 0.56179086 0.84490615 0.22855142 0.94269608 0.09943935 0.46457084 0.69177656 0.09494184 0.22950037 0.81489752 0.34835006 0.30716085 0.06299969 0.34916826 0.38472682 0.44404837 0.59842264 0.30721827 0.19287415 0.59932524 0.38339237 0.31769421 0.35310978 0.53924752 0.43343726 0.60611164 0.53889190 0.30927353 0.35103366 0.45831748 0.06692150 0.34483754 0.22909137 0.44201728 0.60051377 0.45931672 0.19558615 0.59487801 0.22872805 0.31391892 0.34829312 0.30745411 0.56442148 0.34967253 0.38378518 0.93945843 0.59847490 0.30792180 0.69346618 0.59935103 0.38584502 0.81218454 0.35015826 0.53669813 0.95133233 0.59820641 0.54007127 0.82275468 0.35010327 0.46314526 0.56266689 0.34486463 0.22854351 0.94279905 0.60031349 0.46419260 0.69191111 0.59483142 0.22931381 0.81488730 0.60270992 0.66002862 0.74199847 0.35267972 0.59258631 0.52127677 0.11216132 0.58948449 0.21133471 0.33389750 0.17785518 0.54111813 0.08367819 0.17698089 0.21596962 0.36185672 0.58886985 0.04620804 0.12179343 0.59967283 0.75599607 0.33377874 0.17703148 0.04111824 0.08398399 0.17873390 0.71450625 0.85336197 0.59419003 0.52649649 0.61484862 0.58978479 0.21018427 0.83378980 0.17816704 0.54144235 0.58398716 0.17711967 0.21584986 0.86232410 0.58943756 0.04393008 0.59270601 0.59518396 0.74262490 0.83393159 0.17705431 0.04105456 0.58381470 0.17847172 0.71470302 0.01229580 0.59361306 0.15111285 0.93299428 0.17481174 0.60159101 0.18265732 0.17339800 0.15587741 0.26204870 0.59358259 0.10636405 0.04307198 0.62557460 0.72527538 0.93282808 0.17351599 0.10125813 0.18336738 0.17512608 0.65459571 0.94535234 0.62127347 0.52438884 0.51352775 0.59394681 0.15081348 0.43295970 0.17446853 0.60133478 0.68289222 0.17354043 0.15567785 0.76261105 0.59359814 0.10487781 0.43278829 0.17348483 0.10120781 0.68313166 0.17502051 0.65467261 0.44625063 0.74009892 0.64611841 0.46329983 0.68712907 0.63655591 0.80336859 0.67540149 0.72095554 0.35491294 0.67958864 0.38735557 0.55297195 0.68068865 0.87656283 0.13290145 0.66790967 0.55812304 0.42757490 0.78521030 0.66644764 0.57476526 0.74573997 0.51698375 position of ions in cartesian coordinates (Angst): 6.50169811 7.77952027 0.68173215 6.50520682 9.75451585 4.81875265 0.75352619 7.77652976 2.09132361 0.75548786 9.70471416 3.44381030 6.56418203 13.71394406 4.72797131 0.79027918 13.60895278 3.32613337 6.49883211 11.61052844 0.71271587 6.47414076 5.80806327 4.79144829 0.75984326 11.60765138 2.08782404 0.72624793 5.78985348 3.40260411 2.58780803 16.67549010 5.67219002 6.50365741 7.79335648 6.11740374 6.50725991 9.71911160 10.17709509 0.75528640 7.80713596 7.52056784 0.76316744 9.78735152 8.80350012 6.51025634 13.59771175 10.29566501 0.75421211 13.66878517 8.94282015 6.51621233 11.75202541 6.08827362 6.47460032 5.78833897 10.21624252 0.76201368 11.76581401 7.49696244 0.72754881 5.81237227 8.83125630 2.66944134 7.77921712 0.68274402 2.67571129 9.74366839 4.81226764 4.58577253 7.78067135 2.09022731 4.59268925 9.70987184 3.44293475 2.70591556 13.65709054 4.69727228 4.64469411 13.64808404 3.35167766 2.69000604 11.60744016 0.72524570 2.64252455 5.80201385 4.79025619 4.60179707 11.63274711 2.11961796 4.55860968 5.79281234 3.40202095 2.66900501 7.78664428 6.11678233 2.67957556 9.71982023 10.18115527 4.58617301 7.79848909 7.51527329 4.59288688 9.77198815 8.80185503 2.68329776 13.59252418 10.30983581 4.58411554 13.67795300 8.91640638 2.68287637 11.72970948 6.09776738 2.64273215 5.78813864 10.21735843 4.60026231 11.75623463 7.49842060 4.55825265 5.80764741 8.83114554 4.61862639 16.71601684 8.04123034 2.70261996 15.00795940 5.64921189 0.85950341 14.92940209 2.29028920 2.55868993 4.50439586 5.86423787 0.64123434 4.48225342 2.34051892 2.77294423 14.91383560 0.50076854 0.93331523 15.18743403 8.19292597 2.55777986 4.48353467 0.44560906 0.64357771 4.52665050 7.74329000 6.53939811 15.04857554 5.70577935 4.71164646 14.93700755 2.27782158 6.38941462 4.51229409 5.86775152 4.47515201 4.48576819 2.33922105 6.60807581 14.92821353 0.47608170 4.54196543 15.07374801 8.04801912 6.39050117 4.48411287 0.44491894 4.47383043 4.52001048 7.74542245 0.09422394 15.03396308 1.63764924 7.14962847 4.42731709 6.51959819 1.39972131 4.39151243 1.68928402 2.00810539 15.03319139 1.15269486 0.33006489 15.84342743 7.85999786 7.14835486 4.39450067 1.09736068 1.40516257 4.43527813 7.09402390 7.24432952 15.73449616 5.68293820 3.93521450 15.04241570 1.63440489 3.31781348 4.41862488 6.51682136 5.23307137 4.39511964 1.68712134 5.84396474 15.03358521 1.13658810 3.31649995 4.39371150 1.09681535 5.23490622 4.43260444 7.09485729 3.41966320 18.74389327 7.00215320 3.55031293 17.40236825 6.89852190 6.15629384 17.10535322 7.81318264 2.71973335 17.21139781 4.19787302 4.23747935 17.23925689 9.49953930 1.01843710 16.91561388 6.04852450 3.27654922 19.88639310 7.22246635 4.40448366 18.88675963 5.60268731 -------------------------------------------------------------------------------------------------------- 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 810234. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9219. 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 2363 Maximum index for augmentation-charges 4209 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.138 Maximum number of real-space cells 4x 2x 3 Maximum number of reciprocal cells 2x 5x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 1704 total energy-change (2. order) : 0.2088430E+04 (-0.1160659E+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 = 22692.72339472 -Hartree energ DENC = -36879.69260499 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.55345207 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.02363166 eigenvalues EBANDS = -534.26531342 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2088.42991292 eV energy without entropy = 2088.40628126 energy(sigma->0) = 2088.42203570 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.2228690E+04 (-0.2136990E+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 = 22692.72339472 -Hartree energ DENC = -36879.69260499 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.55345207 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.00427665 eigenvalues EBANDS = -2762.92711953 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -140.25980150 eV energy without entropy = -140.25552485 energy(sigma->0) = -140.25837595 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) :-0.3249353E+03 (-0.3214144E+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 = 22692.72339472 -Hartree energ DENC = -36879.69260499 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.55345207 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03119223 eigenvalues EBANDS = -3087.83546668 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -465.19506424 eV energy without entropy = -465.16387201 energy(sigma->0) = -465.18466683 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) :-0.1227647E+02 (-0.1223286E+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 = 22692.72339472 -Hartree energ DENC = -36879.69260499 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.55345207 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03139829 eigenvalues EBANDS = -3100.11173303 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -477.47153665 eV energy without entropy = -477.44013836 energy(sigma->0) = -477.46107055 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.4489243E+00 (-0.4487096E+00) number of electron 325.9999997 magnetization augmentation part 12.2542201 magnetization Broyden mixing: rms(total) = 0.42795E+01 rms(broyden)= 0.42763E+01 rms(prec ) = 0.44783E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22692.72339472 -Hartree energ DENC = -36879.69260499 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.55345207 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03144026 eigenvalues EBANDS = -3100.56061532 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -477.92046091 eV energy without entropy = -477.88902064 energy(sigma->0) = -477.90998082 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2024 total energy-change (2. order) : 0.3021418E+02 (-0.1463761E+02) number of electron 325.9999912 magnetization augmentation part 8.4210904 magnetization Broyden mixing: rms(total) = 0.36779E+01 rms(broyden)= 0.36753E+01 rms(prec ) = 0.39460E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6107 0.6107 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22692.72339472 -Hartree energ DENC = -37273.81692109 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.24253244 PAW double counting = 19882.51314093 -19213.77460179 entropy T*S EENTRO = -0.01090399 eigenvalues EBANDS = -2696.46479298 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -447.70627756 eV energy without entropy = -447.69537357 energy(sigma->0) = -447.70264290 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1864 total energy-change (2. order) :-0.5132843E+01 (-0.1521922E+02) number of electron 326.0000023 magnetization augmentation part 9.4528148 magnetization Broyden mixing: rms(total) = 0.20260E+01 rms(broyden)= 0.20227E+01 rms(prec ) = 0.21467E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7906 1.1617 0.4194 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22692.72339472 -Hartree energ DENC = -37300.37527553 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.09516937 PAW double counting = 24112.27397604 -23442.14564285 entropy T*S EENTRO = -0.02491558 eigenvalues EBANDS = -2676.26770053 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -452.83912017 eV energy without entropy = -452.81420459 energy(sigma->0) = -452.83081498 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.6194423E+01 (-0.9329617E+00) number of electron 326.0000021 magnetization augmentation part 9.5123140 magnetization Broyden mixing: rms(total) = 0.12631E+01 rms(broyden)= 0.12628E+01 rms(prec ) = 0.13760E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1735 0.4776 0.9600 2.0830 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22692.72339472 -Hartree energ DENC = -37341.09980125 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.44186084 PAW double counting = 29260.42307006 -28590.97076028 entropy T*S EENTRO = 0.01554019 eigenvalues EBANDS = -2633.05987590 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.64469742 eV energy without entropy = -446.66023760 energy(sigma->0) = -446.64987748 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) :-0.1044521E+00 (-0.2963503E+01) number of electron 325.9999922 magnetization augmentation part 8.2117182 magnetization Broyden mixing: rms(total) = 0.19735E+01 rms(broyden)= 0.19668E+01 rms(prec ) = 0.22046E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9332 1.9972 1.0239 0.4111 0.3006 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22692.72339472 -Hartree energ DENC = -37360.80566285 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.40730372 PAW double counting = 35031.42395942 -34363.05444687 entropy T*S EENTRO = 0.04238834 eigenvalues EBANDS = -2618.36796016 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.74914948 eV energy without entropy = -446.79153782 energy(sigma->0) = -446.76327893 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 1848 total energy-change (2. order) : 0.2147359E+01 (-0.2577506E+01) number of electron 325.9999977 magnetization augmentation part 8.9969638 magnetization Broyden mixing: rms(total) = 0.90353E+00 rms(broyden)= 0.89647E+00 rms(prec ) = 0.95978E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8000 1.9953 1.0218 0.4392 0.2719 0.2719 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22692.72339472 -Hartree energ DENC = -37366.48005588 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.58501265 PAW double counting = 34835.33078006 -34166.40504927 entropy T*S EENTRO = 0.01338612 eigenvalues EBANDS = -2610.25113330 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.60179069 eV energy without entropy = -444.61517682 energy(sigma->0) = -444.60625274 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 2040 total energy-change (2. order) : 0.4340123E+00 (-0.7585905E-01) number of electron 325.9999973 magnetization augmentation part 9.0417039 magnetization Broyden mixing: rms(total) = 0.87450E+00 rms(broyden)= 0.87385E+00 rms(prec ) = 0.92804E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7577 1.9912 0.9982 0.3999 0.3999 0.3989 0.3583 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22692.72339472 -Hartree energ DENC = -37366.73086153 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.70491957 PAW double counting = 34842.51289186 -34173.58551039 entropy T*S EENTRO = 0.05003417 eigenvalues EBANDS = -2609.72452105 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.16777844 eV energy without entropy = -444.21781261 energy(sigma->0) = -444.18445650 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 1976 total energy-change (2. order) : 0.2863897E+00 (-0.3410977E-01) number of electron 325.9999974 magnetization augmentation part 9.0132881 magnetization Broyden mixing: rms(total) = 0.56622E+00 rms(broyden)= 0.56449E+00 rms(prec ) = 0.61011E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7710 1.9799 0.9444 0.6649 0.6649 0.4887 0.3270 0.3270 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22692.72339472 -Hartree energ DENC = -37369.36801520 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.92799284 PAW double counting = 34767.57432521 -34098.64918787 entropy T*S EENTRO = -0.05625975 eigenvalues EBANDS = -2606.91551290 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.88138874 eV energy without entropy = -443.82512900 energy(sigma->0) = -443.86263550 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 2152 total energy-change (2. order) : 0.3964947E-01 (-0.2916942E+00) number of electron 325.9999966 magnetization augmentation part 8.8796716 magnetization Broyden mixing: rms(total) = 0.97276E+00 rms(broyden)= 0.96414E+00 rms(prec ) = 0.10286E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7397 1.9786 0.4792 0.4792 0.7809 0.6397 0.6397 0.5841 0.3364 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22692.72339472 -Hartree energ DENC = -37373.34911085 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.32666505 PAW double counting = 34643.79636599 -33974.78129966 entropy T*S EENTRO = -0.05621147 eigenvalues EBANDS = -2603.38341725 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.84173928 eV energy without entropy = -443.78552781 energy(sigma->0) = -443.82300212 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 2160 total energy-change (2. order) : 0.8864384E-01 (-0.7859242E+00) number of electron 325.9999978 magnetization augmentation part 9.0433455 magnetization Broyden mixing: rms(total) = 0.70234E+00 rms(broyden)= 0.68818E+00 rms(prec ) = 0.73396E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9131 2.1817 2.1817 0.9086 0.9086 0.4442 0.4442 0.4053 0.3720 0.3720 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22692.72339472 -Hartree energ DENC = -37375.10918456 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.43069144 PAW double counting = 34691.77032480 -34022.57451555 entropy T*S EENTRO = 0.02038186 eigenvalues EBANDS = -2601.89606235 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.75309543 eV energy without entropy = -443.77347730 energy(sigma->0) = -443.75988939 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 2040 total energy-change (2. order) :-0.8818159E-01 (-0.5693610E+00) number of electron 325.9999996 magnetization augmentation part 9.2349295 magnetization Broyden mixing: rms(total) = 0.66944E+00 rms(broyden)= 0.65956E+00 rms(prec ) = 0.69897E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8105 2.0593 2.0593 0.8555 0.8555 0.3761 0.3761 0.4567 0.4567 0.4271 0.1826 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22692.72339472 -Hartree energ DENC = -37379.41943835 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.85532413 PAW double counting = 34323.21605261 -33653.71553066 entropy T*S EENTRO = -0.05795148 eigenvalues EBANDS = -2598.32500220 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.84127702 eV energy without entropy = -443.78332554 energy(sigma->0) = -443.82195986 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.1809440E+00 (-0.2186316E-01) number of electron 325.9999987 magnetization augmentation part 9.1577470 magnetization Broyden mixing: rms(total) = 0.67659E+00 rms(broyden)= 0.67565E+00 rms(prec ) = 0.70877E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7679 1.9631 1.9631 0.8837 0.8837 0.4281 0.4262 0.4262 0.3967 0.3967 0.3398 0.3398 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22692.72339472 -Hartree energ DENC = -37378.52740581 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.91352860 PAW double counting = 34393.77333658 -33724.30302750 entropy T*S EENTRO = -0.05572634 eigenvalues EBANDS = -2599.06630744 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.66033299 eV energy without entropy = -443.60460666 energy(sigma->0) = -443.64175755 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 2136 total energy-change (2. order) : 0.1718316E+00 (-0.7995513E-02) number of electron 325.9999989 magnetization augmentation part 9.1869601 magnetization Broyden mixing: rms(total) = 0.40749E+00 rms(broyden)= 0.40643E+00 rms(prec ) = 0.42963E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8339 2.2410 1.7013 0.8505 0.8505 0.9404 0.7343 0.7343 0.3698 0.3698 0.4101 0.4023 0.4023 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22692.72339472 -Hartree energ DENC = -37378.24622517 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.91517457 PAW double counting = 34482.71602777 -33813.24157990 entropy T*S EENTRO = -0.09191159 eigenvalues EBANDS = -2599.14525598 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.48850136 eV energy without entropy = -443.39658978 energy(sigma->0) = -443.45786417 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2288 total energy-change (2. order) :-0.3451317E-01 (-0.8517944E-01) number of electron 325.9999983 magnetization augmentation part 9.1344427 magnetization Broyden mixing: rms(total) = 0.27506E+00 rms(broyden)= 0.26424E+00 rms(prec ) = 0.28469E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8454 2.4500 1.4864 1.3127 0.8090 0.8090 0.7489 0.7489 0.3677 0.3677 0.6646 0.4399 0.3929 0.3929 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22692.72339472 -Hartree energ DENC = -37376.77523423 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.95377529 PAW double counting = 34640.76610467 -33971.23792229 entropy T*S EENTRO = -0.04561329 eigenvalues EBANDS = -2600.78939360 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.52301453 eV energy without entropy = -443.47740124 energy(sigma->0) = -443.50781010 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1936 total energy-change (2. order) :-0.4372167E-01 (-0.1316435E-01) number of electron 325.9999985 magnetization augmentation part 9.1555688 magnetization Broyden mixing: rms(total) = 0.13765E+00 rms(broyden)= 0.13483E+00 rms(prec ) = 0.14153E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8646 2.3552 1.8813 1.0829 1.0829 0.9432 0.9432 0.6453 0.6453 0.3675 0.3675 0.5587 0.4427 0.3941 0.3941 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22692.72339472 -Hartree energ DENC = -37377.15269319 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.97166620 PAW double counting = 34640.97032030 -33971.42356060 entropy T*S EENTRO = -0.08802835 eigenvalues EBANDS = -2600.44970948 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.56673621 eV energy without entropy = -443.47870785 energy(sigma->0) = -443.53739342 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1864 total energy-change (2. order) :-0.3697647E-02 (-0.4452697E-02) number of electron 325.9999988 magnetization augmentation part 9.1858533 magnetization Broyden mixing: rms(total) = 0.13512E+00 rms(broyden)= 0.13272E+00 rms(prec ) = 0.14306E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8771 2.4211 1.4609 1.4609 1.3141 0.7227 0.7227 0.8516 0.8516 0.8626 0.3677 0.3677 0.5206 0.4420 0.3954 0.3954 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22692.72339472 -Hartree energ DENC = -37376.86638975 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.92831558 PAW double counting = 34640.49261623 -33970.92168529 entropy T*S EENTRO = -0.06198647 eigenvalues EBANDS = -2600.74657308 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.57043385 eV energy without entropy = -443.50844738 energy(sigma->0) = -443.54977170 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.2036585E-02 (-0.1255459E-02) number of electron 325.9999985 magnetization augmentation part 9.1644420 magnetization Broyden mixing: rms(total) = 0.84430E-01 rms(broyden)= 0.84357E-01 rms(prec ) = 0.90158E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9023 2.4354 1.7812 1.7812 1.0956 1.0956 0.7615 0.7615 0.7483 0.7483 0.3677 0.3677 0.6818 0.5833 0.4387 0.3945 0.3945 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22692.72339472 -Hartree energ DENC = -37376.29166658 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.93881000 PAW double counting = 34660.91847492 -33991.33745127 entropy T*S EENTRO = -0.06550450 eigenvalues EBANDS = -2601.33632876 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.56839727 eV energy without entropy = -443.50289277 energy(sigma->0) = -443.54656244 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) :-0.1208771E-02 (-0.3491643E-03) number of electron 325.9999986 magnetization augmentation part 9.1713926 magnetization Broyden mixing: rms(total) = 0.73798E-01 rms(broyden)= 0.73772E-01 rms(prec ) = 0.78461E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9688 2.4976 2.0243 2.0243 1.2954 1.2954 0.9685 0.9685 0.7075 0.7075 0.3677 0.3677 0.7255 0.7255 0.5664 0.3947 0.3947 0.4384 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22692.72339472 -Hartree energ DENC = -37376.07290166 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.94264114 PAW double counting = 34648.12905764 -33978.54113510 entropy T*S EENTRO = -0.06817643 eigenvalues EBANDS = -2601.56436055 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.56960604 eV energy without entropy = -443.50142961 energy(sigma->0) = -443.54688056 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1976 total energy-change (2. order) :-0.2360361E-02 (-0.1749747E-03) number of electron 325.9999986 magnetization augmentation part 9.1697608 magnetization Broyden mixing: rms(total) = 0.46838E-01 rms(broyden)= 0.46628E-01 rms(prec ) = 0.49550E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0158 2.5273 2.5273 2.4119 1.2806 1.2806 1.0969 0.7227 0.7227 0.3677 0.3677 0.7924 0.7924 0.7993 0.7993 0.5671 0.3947 0.3947 0.4384 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22692.72339472 -Hartree energ DENC = -37375.55280078 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.94970037 PAW double counting = 34636.79482162 -33967.20880542 entropy T*S EENTRO = -0.07244955 eigenvalues EBANDS = -2602.08770157 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.57196640 eV energy without entropy = -443.49951685 energy(sigma->0) = -443.54781655 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 2096 total energy-change (2. order) :-0.5819141E-02 (-0.6269518E-03) number of electron 325.9999984 magnetization augmentation part 9.1491206 magnetization Broyden mixing: rms(total) = 0.30058E-01 rms(broyden)= 0.29043E-01 rms(prec ) = 0.31314E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0110 2.6855 2.6855 2.1047 1.4748 1.4748 1.0435 0.7263 0.7263 0.8172 0.8172 0.8665 0.3677 0.3677 0.6396 0.6396 0.5432 0.3947 0.3947 0.4394 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22692.72339472 -Hartree energ DENC = -37374.82756412 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.95162933 PAW double counting = 34621.10878714 -33951.52272498 entropy T*S EENTRO = -0.07617471 eigenvalues EBANDS = -2602.81700712 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.57778554 eV energy without entropy = -443.50161083 energy(sigma->0) = -443.55239397 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1864 total energy-change (2. order) :-0.3505626E-02 (-0.7622325E-04) number of electron 325.9999984 magnetization augmentation part 9.1552181 magnetization Broyden mixing: rms(total) = 0.19065E-01 rms(broyden)= 0.19038E-01 rms(prec ) = 0.20408E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0641 2.8417 2.8417 2.3079 1.8307 1.8307 0.8882 0.8882 0.9275 0.9275 0.7156 0.7156 0.3677 0.3677 0.6746 0.6746 0.6914 0.5635 0.3947 0.3947 0.4386 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22692.72339472 -Hartree energ DENC = -37374.63177006 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.94531123 PAW double counting = 34607.72737646 -33938.13977481 entropy T*S EENTRO = -0.07643814 eigenvalues EBANDS = -2603.01126476 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.58129117 eV energy without entropy = -443.50485303 energy(sigma->0) = -443.55581179 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1840 total energy-change (2. order) :-0.1958355E-02 (-0.1585702E-03) number of electron 325.9999984 magnetization augmentation part 9.1473752 magnetization Broyden mixing: rms(total) = 0.64733E-01 rms(broyden)= 0.64396E-01 rms(prec ) = 0.68331E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0953 3.9036 1.9913 1.9913 2.2983 2.0610 0.9467 0.9467 0.9740 0.9740 0.7187 0.7187 0.3677 0.3677 0.7827 0.7827 0.6965 0.6965 0.5554 0.4389 0.3947 0.3947 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22692.72339472 -Hartree energ DENC = -37374.42399609 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.95938541 PAW double counting = 34599.80813499 -33930.22838093 entropy T*S EENTRO = -0.08064764 eigenvalues EBANDS = -2603.22301418 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.58324952 eV energy without entropy = -443.50260188 energy(sigma->0) = -443.55636698 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) : 0.3547248E-02 (-0.1057361E-03) number of electron 325.9999984 magnetization augmentation part 9.1547065 magnetization Broyden mixing: rms(total) = 0.27319E-01 rms(broyden)= 0.27107E-01 rms(prec ) = 0.28591E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1462 4.4209 2.5038 2.3494 2.3494 1.6679 1.2430 1.0113 1.0113 0.8787 0.8787 0.7184 0.7184 0.3677 0.3677 0.7405 0.7405 0.7317 0.7317 0.5572 0.3947 0.3947 0.4388 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22692.72339472 -Hartree energ DENC = -37374.38927362 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.95957437 PAW double counting = 34600.60242192 -33931.02338354 entropy T*S EENTRO = -0.07814020 eigenvalues EBANDS = -2603.25617012 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.57970227 eV energy without entropy = -443.50156207 energy(sigma->0) = -443.55365554 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 1904 total energy-change (2. order) :-0.2136574E-02 (-0.3079104E-04) number of electron 325.9999984 magnetization augmentation part 9.1548237 magnetization Broyden mixing: rms(total) = 0.19134E-01 rms(broyden)= 0.19064E-01 rms(prec ) = 0.19999E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1208 4.3384 2.4468 2.4468 2.4837 1.8146 0.3677 0.3677 0.7180 0.7180 1.0032 1.0032 0.8814 0.8814 0.9920 0.7575 0.7575 0.3947 0.3947 0.4388 0.6771 0.6771 0.6742 0.5441 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22692.72339472 -Hartree energ DENC = -37374.30136155 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.95764339 PAW double counting = 34604.09374118 -33934.51712280 entropy T*S EENTRO = -0.07726264 eigenvalues EBANDS = -2603.34274535 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.58183885 eV energy without entropy = -443.50457621 energy(sigma->0) = -443.55608464 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 1768 total energy-change (2. order) :-0.7631989E-03 (-0.1704273E-04) number of electron 325.9999985 magnetization augmentation part 9.1577528 magnetization Broyden mixing: rms(total) = 0.65263E-02 rms(broyden)= 0.62244E-02 rms(prec ) = 0.63856E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1265 4.3605 2.4826 2.4826 2.4920 1.7054 1.1150 1.1150 0.9584 0.9584 1.0284 0.7184 0.7184 0.3677 0.3677 0.8005 0.8005 0.6916 0.6916 0.6994 0.6994 0.3947 0.3947 0.4388 0.5547 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22692.72339472 -Hartree energ DENC = -37374.33362166 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.95569903 PAW double counting = 34607.16082657 -33937.58325277 entropy T*S EENTRO = -0.07617963 eigenvalues EBANDS = -2603.31134251 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.58260205 eV energy without entropy = -443.50642242 energy(sigma->0) = -443.55720884 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 1320 total energy-change (2. order) :-0.6085037E-03 (-0.5279213E-05) number of electron 325.9999985 magnetization augmentation part 9.1580905 magnetization Broyden mixing: rms(total) = 0.10293E-01 rms(broyden)= 0.10287E-01 rms(prec ) = 0.10732E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1940 5.0223 2.6604 2.4974 2.4974 1.8622 1.8622 1.1444 1.0195 1.0195 0.7186 0.7186 0.3677 0.3677 0.8549 0.8549 0.8736 0.8736 0.7541 0.7541 0.7552 0.3947 0.3947 0.4388 0.5497 0.5953 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22692.72339472 -Hartree energ DENC = -37374.32152358 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.95456536 PAW double counting = 34607.62415637 -33938.04563399 entropy T*S EENTRO = -0.07686077 eigenvalues EBANDS = -2603.32318287 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.58321055 eV energy without entropy = -443.50634978 energy(sigma->0) = -443.55759030 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 1488 total energy-change (2. order) :-0.1966219E-03 (-0.4458813E-05) number of electron 325.9999985 magnetization augmentation part 9.1582204 magnetization Broyden mixing: rms(total) = 0.54744E-02 rms(broyden)= 0.54509E-02 rms(prec ) = 0.56710E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2281 5.9216 2.6335 2.6335 2.5908 1.9295 1.9295 0.3677 0.3677 0.7185 0.7185 0.9373 0.9373 1.0101 1.0101 0.8461 0.8461 0.9738 0.9738 0.7253 0.7253 0.3947 0.3947 0.4388 0.6765 0.6765 0.5542 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22692.72339472 -Hartree energ DENC = -37374.24823913 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.95233511 PAW double counting = 34610.78307700 -33941.20426474 entropy T*S EENTRO = -0.07631821 eigenvalues EBANDS = -2603.39526611 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.58340717 eV energy without entropy = -443.50708896 energy(sigma->0) = -443.55796777 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 1264 total energy-change (2. order) :-0.1479472E-03 (-0.2125621E-05) number of electron 325.9999985 magnetization augmentation part 9.1584691 magnetization Broyden mixing: rms(total) = 0.11494E-02 rms(broyden)= 0.92580E-03 rms(prec ) = 0.99346E-03 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2594 6.2665 2.8221 2.8221 2.5135 2.3736 1.5581 1.2727 1.2727 1.0277 1.0277 0.3677 0.3677 0.7185 0.7185 0.9471 0.9471 0.8115 0.8115 0.7392 0.7392 0.3947 0.3947 0.4388 0.7080 0.7080 0.5533 0.6808 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22692.72339472 -Hartree energ DENC = -37374.20824498 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.95170419 PAW double counting = 34612.15337647 -33942.57488326 entropy T*S EENTRO = -0.07583144 eigenvalues EBANDS = -2603.43494503 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.58355512 eV energy without entropy = -443.50772368 energy(sigma->0) = -443.55827797 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 1000 total energy-change (2. order) :-0.7788741E-04 (-0.7100044E-06) number of electron 325.9999985 magnetization augmentation part 9.1584183 magnetization Broyden mixing: rms(total) = 0.10551E-02 rms(broyden)= 0.10532E-02 rms(prec ) = 0.11347E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2734 6.7654 2.6454 2.6454 2.6704 2.6704 1.5054 1.3128 1.3128 1.0002 1.0002 0.3677 0.3677 0.7185 0.7185 1.0011 1.0011 0.8455 0.8455 0.8343 0.8343 0.7262 0.7262 0.3947 0.3947 0.4388 0.6785 0.6785 0.5536 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22692.72339472 -Hartree energ DENC = -37374.19683278 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.95187273 PAW double counting = 34613.45305388 -33943.87471804 entropy T*S EENTRO = -0.07591353 eigenvalues EBANDS = -2603.44636419 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.58363301 eV energy without entropy = -443.50771948 energy(sigma->0) = -443.55832850 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 984 total energy-change (2. order) :-0.2334508E-04 (-0.7338599E-06) number of electron 325.9999985 magnetization augmentation part 9.1591150 magnetization Broyden mixing: rms(total) = 0.18256E-02 rms(broyden)= 0.17932E-02 rms(prec ) = 0.19139E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2725 6.8295 2.6981 2.6981 2.7139 2.7139 1.4251 1.4251 1.3981 1.0467 1.0467 0.3677 0.3677 0.7185 0.7185 0.9982 0.9982 0.9115 0.9115 0.8298 0.8298 0.7286 0.7286 0.3947 0.3947 0.4388 0.5537 0.6670 0.6670 0.6824 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22692.72339472 -Hartree energ DENC = -37374.19502770 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.95196106 PAW double counting = 34614.06664589 -33944.48834334 entropy T*S EENTRO = -0.07569730 eigenvalues EBANDS = -2603.44846388 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.58365635 eV energy without entropy = -443.50795905 energy(sigma->0) = -443.55842392 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 35) --------------------------------------- eigenvalue-minimisations : 920 total energy-change (2. order) :-0.8438477E-05 (-0.1728032E-06) number of electron 325.9999985 magnetization augmentation part 9.1591150 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22692.72339472 -Hartree energ DENC = -37374.18836640 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.95245929 PAW double counting = 34614.20625693 -33944.62805159 entropy T*S EENTRO = -0.07577899 eigenvalues EBANDS = -2603.45545295 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.58366479 eV energy without entropy = -443.50788580 energy(sigma->0) = -443.55840513 -------------------------------------------------------------------------------------------------------- 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 -89.8587 2 -89.8890 3 -89.8575 4 -89.8648 5 -89.9992 6 -89.9983 7 -89.7238 8 -90.1986 9 -89.7326 10 -90.1906 11 -90.7182 12 -89.8321 13 -89.8718 14 -89.8414 15 -89.9192 16 -89.9806 17 -90.0272 18 -89.8411 19 -90.1861 20 -89.8586 21 -90.1952 22 -89.8571 23 -89.8990 24 -89.8592 25 -89.8561 26 -90.0833 27 -90.0015 28 -89.7049 29 -90.1998 30 -89.7199 31 -90.1933 32 -89.8340 33 -89.8739 34 -89.8384 35 -89.9141 36 -89.9556 37 -90.1184 38 -89.8675 39 -90.1856 40 -89.8808 41 -90.1966 42 -90.5330 43 -76.5833 44 -76.8257 45 -76.9720 46 -76.9764 47 -76.7268 48 -76.2036 49 -76.9757 50 -76.9751 51 -76.4952 52 -76.7936 53 -76.9688 54 -76.9760 55 -76.7735 56 -76.6797 57 -76.9767 58 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-.107E+02 0.321E-02 -.447E-02 0.194E-02 0.880E+02 -.858E+03 -.128E+03 -.904E+02 0.885E+03 0.132E+03 0.223E+01 -.283E+02 -.346E+01 0.115E-02 -.896E-02 -.842E-03 -.177E+03 -.812E+03 0.244E+03 0.180E+03 0.818E+03 -.248E+03 -.296E+01 -.613E+01 0.309E+01 0.378E-02 -.185E-01 -.399E-02 ----------------------------------------------------------------------------------------------- -.824E+02 0.340E+02 0.226E+02 0.000E+00 0.136E-11 -.114E-12 0.824E+02 -.340E+02 -.225E+02 0.743E-02 -.337E-01 -.971E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.50170 7.77952 0.68173 -0.001237 0.001453 0.001444 6.50521 9.75452 4.81875 -0.005368 -0.003610 -0.009187 0.75353 7.77653 2.09132 -0.000924 -0.003508 -0.002960 0.75549 9.70471 3.44381 -0.003052 -0.003503 0.008762 6.56418 13.71394 4.72797 -0.038207 0.032571 0.077146 0.79028 13.60895 3.32613 0.012020 -0.049828 0.031436 6.49883 11.61053 0.71272 0.010087 -0.031978 0.009516 6.47414 5.80806 4.79145 0.005417 0.005074 0.000371 0.75984 11.60765 2.08782 -0.000275 0.005949 -0.004012 0.72625 5.78985 3.40260 0.003227 0.001906 0.000806 2.58781 16.67549 5.67219 -0.025030 -0.423359 1.128361 6.50366 7.79336 6.11740 0.002413 -0.004170 0.003927 6.50726 9.71911 10.17710 -0.000428 -0.001680 -0.007187 0.75529 7.80714 7.52057 0.001863 -0.012501 -0.002197 0.76317 9.78735 8.80350 -0.005431 -0.038049 0.027863 6.51026 13.59771 10.29567 -0.080444 0.004527 -0.062229 0.75421 13.66879 8.94282 0.153252 1.574107 -0.767673 6.51621 11.75203 6.08827 -0.015259 0.009739 -0.011680 6.47460 5.78834 10.21624 0.004100 0.003720 -0.005066 0.76201 11.76581 7.49696 -0.012201 0.040946 0.029016 0.72755 5.81237 8.83126 0.005020 -0.001877 0.001504 2.66944 7.77922 0.68274 0.000956 -0.002918 -0.002149 2.67571 9.74367 4.81227 -0.004116 0.014226 -0.001804 4.58577 7.78067 2.09023 0.001430 -0.000961 0.002113 4.59269 9.70987 3.44293 0.001430 -0.019919 0.020693 2.70592 13.65709 4.69727 0.056343 0.192103 0.105762 4.64469 13.64808 3.35168 -0.008802 -0.063300 -0.003982 2.69001 11.60744 0.72525 -0.004869 -0.004299 -0.000098 2.64252 5.80201 4.79026 0.005248 0.005643 0.001110 4.60180 11.63275 2.11962 0.011918 -0.044537 -0.044432 4.55861 5.79281 3.40202 0.003123 0.005764 0.000867 2.66901 7.78664 6.11678 0.003735 -0.005106 -0.002098 2.67958 9.71982 10.18116 -0.003811 0.003945 0.002956 4.58617 7.79849 7.51527 0.001568 -0.004172 -0.000645 4.59289 9.77199 8.80186 0.001200 0.007208 0.002705 2.68330 13.59252 10.30984 -0.047565 -0.003142 -0.073039 4.58412 13.67795 8.91641 -0.050441 -0.019007 0.024613 2.68288 11.72971 6.09777 -0.007666 0.060217 -0.013429 2.64273 5.78814 10.21736 0.004125 0.002822 -0.004157 4.60026 11.75623 7.49842 0.002391 0.024753 0.034997 4.55825 5.80765 8.83115 0.006227 0.001040 -0.001756 4.61863 16.71602 8.04123 -0.146728 0.165826 -0.236512 2.70262 15.00796 5.64921 0.110407 0.715475 -0.143217 0.85950 14.92940 2.29029 -0.032597 0.058264 -0.051504 2.55869 4.50440 5.86424 -0.006585 -0.003364 -0.003285 0.64123 4.48225 2.34052 -0.009521 -0.005059 0.001590 2.77294 14.91384 0.50077 0.000143 0.020915 0.077259 0.93332 15.18743 8.19293 1.104628 -2.171936 1.072685 2.55778 4.48353 0.44561 -0.008273 -0.004737 -0.003737 0.64358 4.52665 7.74329 -0.007927 -0.007694 0.000013 6.53940 15.04858 5.70578 0.062635 0.018080 -0.052894 4.71165 14.93701 2.27782 -0.060020 0.045588 -0.022851 6.38941 4.51229 5.86775 -0.007563 -0.001983 -0.004577 4.47515 4.48577 2.33922 -0.008679 -0.002363 0.003700 6.60808 14.92821 0.47608 -0.076771 0.042691 0.129431 4.54197 15.07375 8.04802 0.047390 0.150678 0.018976 6.39050 4.48411 0.44492 -0.008458 -0.002429 -0.003998 4.47383 4.52001 7.74542 -0.007424 -0.006609 0.001944 0.09422 15.03396 1.63765 0.019802 -0.005558 0.013541 7.14963 4.42732 6.51960 0.009231 -0.003311 0.003008 1.39972 4.39151 1.68928 0.009434 -0.004012 -0.006554 2.00811 15.03319 1.15269 0.036430 -0.002272 -0.047125 0.33006 15.84343 7.86000 -1.082607 0.562918 -0.200257 7.14835 4.39450 1.09736 0.009695 -0.005265 0.003383 1.40516 4.43528 7.09402 0.008762 -0.006186 -0.006505 7.24433 15.73450 5.68294 -0.117793 -0.059499 -0.073891 3.93521 15.04242 1.63440 0.039126 -0.013578 0.059745 3.31781 4.41862 6.51682 0.011396 -0.002943 0.003426 5.23307 4.39512 1.68712 0.009544 -0.003161 -0.004984 5.84396 15.03359 1.13659 0.064050 0.021553 -0.059714 3.31650 4.39371 1.09682 0.008108 -0.003676 0.004574 5.23491 4.43260 7.09486 0.009474 -0.006688 -0.005727 3.41966 18.74389 7.00215 -0.456456 1.691153 0.659824 3.55031 17.40237 6.89852 -0.190936 -0.470835 -0.607024 6.15629 17.10535 7.81318 -0.047984 -0.031588 0.023558 2.71973 17.21140 4.19787 0.114234 0.016285 -0.401018 4.23748 17.23926 9.49954 0.080337 -0.067084 0.001246 1.01844 16.91561 6.04852 0.125441 0.063095 -0.228163 3.27655 19.88639 7.22247 -0.213630 -1.322621 0.254046 4.40448 18.88676 5.60269 0.627717 -0.614364 -0.664602 ----------------------------------------------------------------------------------- total drift: 0.012822 -0.005634 0.059477 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -443.5836647907 eV energy without entropy= -443.5078857961 energy(sigma->0) = -443.55840513 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 11.4 % volume of typ 2: 1.2 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.4 % total charge # of ion s p d tot ------------------------------------------ 1 0.724 0.925 0.057 1.706 2 0.724 0.927 0.061 1.711 3 0.725 0.925 0.057 1.706 4 0.723 0.932 0.062 1.718 5 0.704 0.922 0.164 1.791 6 0.710 0.930 0.153 1.792 7 0.726 0.940 0.060 1.726 8 0.706 0.915 0.149 1.770 9 0.726 0.939 0.059 1.724 10 0.706 0.917 0.149 1.772 11 0.623 0.925 0.458 2.005 12 0.725 0.926 0.057 1.708 13 0.723 0.931 0.062 1.716 14 0.725 0.924 0.057 1.706 15 0.724 0.922 0.060 1.706 16 0.711 0.929 0.154 1.794 17 0.704 0.894 0.147 1.745 18 0.726 0.920 0.056 1.701 19 0.706 0.917 0.149 1.773 20 0.726 0.918 0.056 1.700 21 0.706 0.915 0.149 1.771 22 0.724 0.925 0.057 1.706 23 0.723 0.927 0.061 1.711 24 0.725 0.925 0.057 1.706 25 0.723 0.933 0.062 1.719 26 0.705 0.916 0.166 1.787 27 0.710 0.923 0.152 1.786 28 0.726 0.941 0.059 1.726 29 0.706 0.915 0.149 1.770 30 0.726 0.938 0.059 1.723 31 0.706 0.916 0.149 1.771 32 0.725 0.926 0.057 1.708 33 0.723 0.930 0.062 1.715 34 0.725 0.925 0.057 1.708 35 0.723 0.924 0.060 1.708 36 0.710 0.926 0.154 1.790 37 0.704 0.915 0.168 1.787 38 0.725 0.921 0.056 1.702 39 0.706 0.917 0.149 1.773 40 0.725 0.918 0.055 1.698 41 0.706 0.915 0.149 1.771 42 0.625 0.945 0.478 2.048 43 1.238 2.954 0.005 4.197 44 1.247 2.936 0.009 4.192 45 1.247 2.933 0.009 4.189 46 1.247 2.932 0.009 4.188 47 1.247 2.936 0.009 4.192 48 1.237 2.950 0.009 4.196 49 1.247 2.932 0.009 4.188 50 1.247 2.933 0.009 4.189 51 1.244 2.941 0.010 4.195 52 1.247 2.936 0.009 4.192 53 1.247 2.933 0.009 4.189 54 1.247 2.932 0.009 4.188 55 1.248 2.933 0.009 4.190 56 1.237 2.968 0.005 4.210 57 1.247 2.932 0.009 4.188 58 1.247 2.933 0.009 4.189 59 0.136 0.006 0.000 0.142 60 0.139 0.006 0.000 0.145 61 0.139 0.006 0.000 0.145 62 0.136 0.006 0.000 0.142 63 0.154 0.006 0.000 0.161 64 0.139 0.006 0.000 0.145 65 0.139 0.006 0.000 0.145 66 0.144 0.006 0.000 0.151 67 0.135 0.006 0.000 0.141 68 0.139 0.006 0.000 0.145 69 0.139 0.006 0.000 0.145 70 0.135 0.006 0.000 0.141 71 0.139 0.006 0.000 0.145 72 0.139 0.006 0.000 0.145 73 0.104 0.004 0.000 0.108 74 0.996 2.099 0.007 3.102 75 1.473 3.752 0.005 5.230 76 1.476 3.752 0.006 5.234 77 1.475 3.748 0.006 5.228 78 1.472 3.753 0.005 5.230 79 1.481 3.663 0.003 5.147 80 1.498 3.579 0.001 5.078 -------------------------------------------------- tot 61.79 110.26 4.97 177.02 total amount of memory used by VASP MPI-rank0 810234. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9219. 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): 820.902 User time (sec): 818.930 System time (sec): 1.972 Elapsed time (sec): 820.971 Maximum memory used (kb): 1591468. Average memory used (kb): N/A Minor page faults: 196955 Major page faults: 0 Voluntary context switches: 8862