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 20:57:15 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 0.73 0.32 0.75 0.72 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE F 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE F 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06 0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06 1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06 1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 2 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE F 08Apr2002 : energy of atom 5 EATOM= -659.6475 kinetic energy error for atom= 0.1978 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.849 0.308 0.063- 13 2.36 3 2.38 24 2.38 19 2.38 2 0.850 0.385 0.445- 12 2.35 4 2.36 25 2.36 18 2.37 3 0.099 0.307 0.193- 4 2.36 22 2.38 1 2.38 10 2.38 4 0.100 0.384 0.318- 9 2.33 2 2.36 3 2.36 23 2.36 5 0.858 0.541 0.438- 51 1.66 6 2.36 27 2.37 18 2.38 6 0.104 0.538 0.308- 44 1.68 9 2.35 5 2.36 26 2.37 7 0.851 0.459 0.065- 13 2.34 16 2.36 30 2.36 9 2.37 8 0.845 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39 9 0.101 0.459 0.194- 4 2.33 6 2.35 28 2.36 7 2.37 10 0.095 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38 11 0.344 0.661 0.517- 76 1.61 43 1.66 78 1.66 74 1.75 80 1.85 12 0.849 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39 13 0.850 0.384 0.939- 7 2.34 1 2.36 35 2.36 15 2.36 14 0.100 0.309 0.694- 15 2.36 32 2.37 12 2.37 21 2.39 15 0.100 0.388 0.812- 13 2.36 33 2.36 14 2.36 20 2.39 16 0.850 0.538 0.949- 55 1.68 17 2.35 37 2.36 7 2.36 17 0.103 0.543 0.827- 48 1.66 36 2.34 16 2.35 20 2.40 18 0.851 0.464 0.563- 2 2.37 5 2.38 20 2.38 40 2.38 19 0.845 0.229 0.943- 57 1.69 21 2.37 41 2.37 1 2.38 20 0.100 0.467 0.693- 18 2.38 38 2.38 15 2.39 17 2.40 21 0.096 0.230 0.815- 50 1.69 39 2.36 19 2.37 14 2.39 22 0.349 0.307 0.063- 33 2.36 3 2.38 24 2.38 39 2.38 23 0.349 0.386 0.445- 4 2.36 32 2.36 25 2.36 38 2.37 24 0.599 0.308 0.193- 25 2.36 22 2.38 1 2.38 31 2.38 25 0.600 0.384 0.318- 30 2.34 2 2.36 23 2.36 24 2.36 26 0.358 0.542 0.433- 43 1.65 27 2.36 6 2.37 38 2.39 27 0.609 0.539 0.308- 52 1.68 26 2.36 30 2.36 5 2.37 28 0.352 0.458 0.068- 33 2.34 36 2.34 9 2.36 30 2.36 29 0.345 0.230 0.442- 45 1.69 31 2.37 10 2.37 32 2.39 30 0.603 0.459 0.194- 25 2.34 27 2.36 7 2.36 28 2.36 31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38 32 0.349 0.308 0.564- 23 2.36 34 2.37 14 2.37 29 2.39 33 0.350 0.384 0.940- 28 2.34 22 2.36 35 2.36 15 2.36 34 0.599 0.308 0.694- 35 2.36 12 2.37 32 2.37 41 2.39 35 0.599 0.386 0.812- 34 2.36 33 2.36 13 2.36 40 2.37 36 0.350 0.536 0.953- 47 1.68 28 2.34 17 2.34 37 2.35 37 0.598 0.539 0.825- 56 1.65 36 2.35 16 2.36 40 2.38 38 0.350 0.465 0.563- 23 2.37 40 2.37 20 2.38 26 2.39 39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38 40 0.600 0.465 0.692- 35 2.37 38 2.37 18 2.38 37 2.38 41 0.595 0.230 0.815- 58 1.69 39 2.36 19 2.37 34 2.39 42 0.597 0.660 0.745- 77 1.60 75 1.60 56 1.63 74 1.72 43 0.369 0.596 0.515- 26 1.65 11 1.66 44 0.111 0.590 0.211- 59 1.01 6 1.68 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 0.365 0.589 0.047- 62 1.01 36 1.68 48 0.143 0.602 0.769- 63 0.99 17 1.66 49 0.334 0.177 0.041- 71 1.00 39 1.69 50 0.085 0.179 0.714- 65 1.01 21 1.69 51 0.863 0.592 0.533- 66 0.98 5 1.66 52 0.615 0.591 0.212- 67 1.01 27 1.68 53 0.834 0.178 0.541- 60 1.01 8 1.69 54 0.585 0.178 0.216- 69 1.00 31 1.69 55 0.861 0.590 0.045- 70 1.01 16 1.68 56 0.598 0.595 0.745- 42 1.63 37 1.65 57 0.834 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 0.150- 44 1.01 60 0.933 0.175 0.601- 53 1.01 61 0.183 0.174 0.156- 46 1.00 62 0.264 0.594 0.106- 47 1.01 63 0.057 0.621 0.717- 48 0.99 64 0.933 0.174 0.101- 57 1.00 65 0.184 0.176 0.654- 50 1.01 66 0.939 0.622 0.518- 51 0.98 67 0.514 0.594 0.153- 52 1.01 68 0.434 0.175 0.601- 45 1.00 69 0.683 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 0.433 0.755 0.660- 79 0.96 74 0.445 0.688 0.648- 42 1.72 11 1.75 75 0.792 0.679 0.716- 42 1.60 76 0.299 0.680 0.379- 11 1.61 77 0.547 0.680 0.879- 42 1.60 78 0.139 0.667 0.566- 11 1.66 79 0.431 0.792 0.663- 73 0.96 80 0.565 0.687 0.490- 11 1.85 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) 0.849165100 0.307516920 0.063033860 0.849724490 0.385215400 0.444767170 0.099216860 0.307361490 0.192945210 0.099518340 0.383530660 0.318011410 0.857515630 0.540949140 0.437556780 0.104325370 0.538217580 0.307839170 0.851346170 0.458873010 0.065369920 0.845379920 0.229664420 0.442197120 0.100546530 0.458973140 0.194184210 0.095255450 0.228913940 0.313946040 0.343797300 0.661288600 0.517159200 0.849416750 0.307912130 0.564881020 0.850127210 0.384100960 0.939031120 0.099559860 0.309006650 0.694127390 0.100235620 0.387580530 0.811996820 0.850193960 0.537638950 0.948960140 0.103081050 0.542527360 0.826703040 0.851061410 0.463935660 0.562667530 0.845401190 0.228905910 0.942623170 0.100197470 0.466849330 0.693102410 0.095627220 0.230014850 0.814889090 0.349022250 0.307496100 0.062931490 0.349177700 0.386385880 0.445081470 0.598921210 0.307659460 0.192950330 0.599519530 0.383853670 0.318365990 0.357571240 0.541524300 0.432758520 0.608937970 0.538620450 0.307921580 0.351556180 0.458312950 0.067846270 0.345301110 0.229735430 0.442008680 0.602883230 0.459281700 0.194136260 0.595367330 0.229182710 0.313994350 0.348930380 0.308411430 0.564131560 0.349745570 0.384140480 0.939686390 0.598855900 0.308256710 0.693579750 0.599490120 0.386256450 0.812393720 0.350353500 0.536309330 0.952643500 0.597903280 0.539462780 0.824640370 0.349621100 0.465312180 0.562667490 0.345535590 0.228883950 0.942764440 0.599945230 0.464521250 0.691857010 0.595356180 0.229579060 0.814679100 0.596793160 0.659678690 0.744761490 0.368511430 0.596067080 0.515323620 0.111154120 0.589782990 0.210512550 0.334591750 0.178293330 0.540760600 0.084249010 0.177168320 0.216056000 0.364780230 0.588715050 0.047288090 0.142836270 0.601939240 0.768876780 0.334333900 0.177288160 0.041012760 0.084533700 0.179241860 0.714281890 0.862602330 0.591884420 0.533484750 0.614971770 0.590868080 0.212331070 0.834310040 0.178255770 0.541009140 0.584535960 0.177505680 0.215911890 0.860763560 0.589887750 0.044567560 0.597627000 0.595253090 0.745337670 0.834440740 0.177300510 0.040859760 0.584513260 0.178645490 0.714580050 0.011323880 0.593178480 0.150184560 0.933428420 0.175117260 0.601298850 0.183128050 0.173718870 0.155791050 0.263701560 0.593990300 0.105568720 0.057049250 0.620663070 0.717046580 0.933356280 0.173829870 0.101081760 0.183931860 0.175647780 0.654348670 0.938971590 0.622407610 0.517676680 0.513541070 0.594141260 0.152978910 0.433686140 0.174796710 0.600919250 0.683452910 0.174054430 0.155676900 0.761314360 0.594352110 0.104907650 0.433264100 0.173900800 0.101250690 0.683752360 0.175292440 0.654420230 0.433334870 0.754536460 0.659719120 0.445287190 0.687959740 0.647518100 0.791615630 0.679009940 0.715796920 0.299405480 0.680406170 0.378604680 0.546614680 0.680382200 0.879363480 0.139128190 0.667237870 0.566238160 0.431083600 0.792499300 0.663449410 0.565435540 0.687373210 0.490425170 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) 0.84916510 0.30751692 0.06303386 0.84972449 0.38521540 0.44476717 0.09921686 0.30736149 0.19294521 0.09951834 0.38353066 0.31801141 0.85751563 0.54094914 0.43755678 0.10432537 0.53821758 0.30783917 0.85134617 0.45887301 0.06536992 0.84537992 0.22966442 0.44219712 0.10054653 0.45897314 0.19418421 0.09525545 0.22891394 0.31394604 0.34379730 0.66128860 0.51715920 0.84941675 0.30791213 0.56488102 0.85012721 0.38410096 0.93903112 0.09955986 0.30900665 0.69412739 0.10023562 0.38758053 0.81199682 0.85019396 0.53763895 0.94896014 0.10308105 0.54252736 0.82670304 0.85106141 0.46393566 0.56266753 0.84540119 0.22890591 0.94262317 0.10019747 0.46684933 0.69310241 0.09562722 0.23001485 0.81488909 0.34902225 0.30749610 0.06293149 0.34917770 0.38638588 0.44508147 0.59892121 0.30765946 0.19295033 0.59951953 0.38385367 0.31836599 0.35757124 0.54152430 0.43275852 0.60893797 0.53862045 0.30792158 0.35155618 0.45831295 0.06784627 0.34530111 0.22973543 0.44200868 0.60288323 0.45928170 0.19413626 0.59536733 0.22918271 0.31399435 0.34893038 0.30841143 0.56413156 0.34974557 0.38414048 0.93968639 0.59885590 0.30825671 0.69357975 0.59949012 0.38625645 0.81239372 0.35035350 0.53630933 0.95264350 0.59790328 0.53946278 0.82464037 0.34962110 0.46531218 0.56266749 0.34553559 0.22888395 0.94276444 0.59994523 0.46452125 0.69185701 0.59535618 0.22957906 0.81467910 0.59679316 0.65967869 0.74476149 0.36851143 0.59606708 0.51532362 0.11115412 0.58978299 0.21051255 0.33459175 0.17829333 0.54076060 0.08424901 0.17716832 0.21605600 0.36478023 0.58871505 0.04728809 0.14283627 0.60193924 0.76887678 0.33433390 0.17728816 0.04101276 0.08453370 0.17924186 0.71428189 0.86260233 0.59188442 0.53348475 0.61497177 0.59086808 0.21233107 0.83431004 0.17825577 0.54100914 0.58453596 0.17750568 0.21591189 0.86076356 0.58988775 0.04456756 0.59762700 0.59525309 0.74533767 0.83444074 0.17730051 0.04085976 0.58451326 0.17864549 0.71458005 0.01132388 0.59317848 0.15018456 0.93342842 0.17511726 0.60129885 0.18312805 0.17371887 0.15579105 0.26370156 0.59399030 0.10556872 0.05704925 0.62066307 0.71704658 0.93335628 0.17382987 0.10108176 0.18393186 0.17564778 0.65434867 0.93897159 0.62240761 0.51767668 0.51354107 0.59414126 0.15297891 0.43368614 0.17479671 0.60091925 0.68345291 0.17405443 0.15567690 0.76131436 0.59435211 0.10490765 0.43326410 0.17390080 0.10125069 0.68375236 0.17529244 0.65442023 0.43333487 0.75453646 0.65971912 0.44528719 0.68795974 0.64751810 0.79161563 0.67900994 0.71579692 0.29940548 0.68040617 0.37860468 0.54661468 0.68038220 0.87936348 0.13912819 0.66723787 0.56623816 0.43108360 0.79249930 0.66344941 0.56543554 0.68737321 0.49042517 position of ions in cartesian coordinates (Angst): 6.50723708 7.78823502 0.68311433 6.51152374 9.75604226 4.82005746 0.76030872 7.78429857 2.09099741 0.76261899 9.71337420 3.44637233 6.57122802 13.70018611 4.74191659 0.79945574 13.63100607 3.33613312 6.52395084 11.62150963 0.70843082 6.47823086 5.81652703 4.79220516 0.77049811 11.62404554 2.10442477 0.72995204 5.79752023 3.40231486 2.63455309 16.74792734 5.60458871 6.50916550 7.79824419 6.12176248 6.51460982 9.72781773 10.17652440 0.76293716 7.82596422 7.52243900 0.76811558 9.81594202 8.79982066 6.51512133 13.61635158 10.28412777 0.78992039 13.74015642 8.95919579 6.52176869 11.74972731 6.09777432 6.47839386 5.79731686 10.21545238 0.76782323 11.82351950 7.51133102 0.73280095 5.82540209 8.83116494 2.67459240 7.78770773 0.68200492 2.67578363 9.78568607 4.82346361 4.58959312 7.79184502 2.09105289 4.59417811 9.72155482 3.45021501 2.74010417 13.71475273 4.68991660 4.66635256 13.64120924 3.33702622 2.69401016 11.60732543 0.73526767 2.64607694 5.81832545 4.79016299 4.61995448 11.63186019 2.10390513 4.56235939 5.80432715 3.40283841 2.67388839 7.81088956 6.11364039 2.68013528 9.72881862 10.18362573 4.58909265 7.80697109 7.51650408 4.59395274 9.78240810 8.80412197 2.68479391 13.58267735 10.32404530 4.58179262 13.66254226 8.93684210 2.67918145 11.78458933 6.09777388 2.64787378 5.79676069 10.21698336 4.59744029 11.76455808 7.49783430 4.56227394 5.81436519 8.82888922 4.57328566 16.70715444 8.07117391 2.82393994 15.09611408 5.58469605 0.85178514 14.93696196 2.28137924 2.56401004 4.51549253 5.86036322 0.64560859 4.48700031 2.34145505 2.79534738 14.90991510 0.51247333 1.09456862 15.24483358 8.33251757 2.56203411 4.49003540 0.44446594 0.64779020 4.53951519 7.74085856 6.61020792 14.99018320 5.78151294 4.71259017 14.96444317 2.30108701 6.39340127 4.51454128 5.86305671 4.47935752 4.49554435 2.33989329 6.59611724 14.93961513 0.48299024 4.57967546 15.07549881 8.07741812 6.39440283 4.49034818 0.44280784 4.47918356 4.52441141 7.74408979 0.08677602 15.02295682 1.62758912 7.15295533 4.43505475 6.51643198 1.40332856 4.39963885 1.68834811 2.02077142 15.04351714 1.14407567 0.43717411 15.71903704 7.77082022 7.15240251 4.40245005 1.09544931 1.40948824 4.44849081 7.09134667 7.19543319 15.76321961 5.61019678 3.93531657 15.04734038 1.65787222 3.32338026 4.42693644 6.51231815 5.23736799 4.40813731 1.68711104 5.83402807 15.05268041 1.13691148 3.32014612 4.40424644 1.09728005 5.23966271 4.43949139 7.09212218 3.32068844 19.10954129 7.14954763 3.41228027 17.42340597 7.01732200 6.06622973 17.19674154 7.75727733 2.29437413 17.23210274 4.10303735 4.18876295 17.23149567 9.52989067 1.06615323 16.89859974 6.13647016 3.30343674 20.07099577 7.18997375 4.33298909 17.40855139 5.31486508 -------------------------------------------------------------------------------------------------------- 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 810223. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9208. 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 2359 Maximum index for augmentation-charges 4216 (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) : 0.2100772E+04 (-0.1160167E+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 = 23567.00859335 -Hartree energ DENC = -37745.45165940 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.01175957 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.01747934 eigenvalues EBANDS = -530.90110638 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2100.77241937 eV energy without entropy = 2100.75494004 energy(sigma->0) = 2100.76659293 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.2238695E+04 (-0.2145997E+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 = 23567.00859335 -Hartree energ DENC = -37745.45165940 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.01175957 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.01508284 eigenvalues EBANDS = -2769.59405371 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -137.92292447 eV energy without entropy = -137.93800730 energy(sigma->0) = -137.92795208 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) :-0.3264325E+03 (-0.3216278E+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 = 23567.00859335 -Hartree energ DENC = -37745.45165940 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.01175957 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02894744 eigenvalues EBANDS = -3095.98254819 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -464.35544922 eV energy without entropy = -464.32650178 energy(sigma->0) = -464.34580007 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1976 total energy-change (2. order) :-0.1301803E+02 (-0.1296832E+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 = 23567.00859335 -Hartree energ DENC = -37745.45165940 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.01175957 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02852997 eigenvalues EBANDS = -3109.00099134 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -477.37347489 eV energy without entropy = -477.34494493 energy(sigma->0) = -477.36396491 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2096 total energy-change (2. order) :-0.4818029E+00 (-0.4815511E+00) number of electron 326.0000038 magnetization augmentation part 12.2182837 magnetization Broyden mixing: rms(total) = 0.42748E+01 rms(broyden)= 0.42714E+01 rms(prec ) = 0.44707E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23567.00859335 -Hartree energ DENC = -37745.45165940 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.01175957 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02857545 eigenvalues EBANDS = -3109.48274873 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -477.85527777 eV energy without entropy = -477.82670232 energy(sigma->0) = -477.84575262 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2032 total energy-change (2. order) : 0.2926414E+02 (-0.1470039E+02) number of electron 326.0000020 magnetization augmentation part 9.3747359 magnetization Broyden mixing: rms(total) = 0.27098E+01 rms(broyden)= 0.27075E+01 rms(prec ) = 0.27654E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8978 0.8978 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23567.00859335 -Hartree energ DENC = -38154.13380348 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.44256478 PAW double counting = 19870.17306478 -19201.25740870 entropy T*S EENTRO = 0.03336338 eigenvalues EBANDS = -2691.73938293 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -448.59113461 eV energy without entropy = -448.62449799 energy(sigma->0) = -448.60225574 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1872 total energy-change (2. order) : 0.2678864E+01 (-0.2620554E+01) number of electron 326.0000025 magnetization augmentation part 8.8623771 magnetization Broyden mixing: rms(total) = 0.12508E+01 rms(broyden)= 0.12505E+01 rms(prec ) = 0.12778E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0856 1.0856 1.0856 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23567.00859335 -Hartree energ DENC = -38197.66226458 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.26858523 PAW double counting = 26747.96233917 -26078.94671349 entropy T*S EENTRO = -0.03185918 eigenvalues EBANDS = -2649.39282513 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.91227043 eV energy without entropy = -445.88041125 energy(sigma->0) = -445.90165070 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 1944 total energy-change (2. order) : 0.3379415E+00 (-0.5486156E+00) number of electron 326.0000037 magnetization augmentation part 9.3234405 magnetization Broyden mixing: rms(total) = 0.64638E+00 rms(broyden)= 0.64498E+00 rms(prec ) = 0.69376E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2508 1.9531 0.8997 0.8997 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23567.00859335 -Hartree energ DENC = -38201.48807594 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.88964112 PAW double counting = 30700.07565392 -30030.28098215 entropy T*S EENTRO = -0.06735578 eigenvalues EBANDS = -2647.59367762 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.57432889 eV energy without entropy = -445.50697311 energy(sigma->0) = -445.55187696 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 2408 total energy-change (2. order) :-0.1232206E+01 (-0.1509318E+01) number of electron 326.0000019 magnetization augmentation part 9.0349698 magnetization Broyden mixing: rms(total) = 0.62238E+00 rms(broyden)= 0.61951E+00 rms(prec ) = 0.68926E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1057 2.1336 0.8926 0.8926 0.5041 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23567.00859335 -Hartree energ DENC = -38248.63724526 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.38858396 PAW double counting = 33869.32914997 -33200.11277379 entropy T*S EENTRO = 0.00504934 eigenvalues EBANDS = -2605.66976671 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.80653493 eV energy without entropy = -446.81158427 energy(sigma->0) = -446.80821804 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 1944 total energy-change (2. order) : 0.9714240E+00 (-0.1012991E+00) number of electron 326.0000017 magnetization augmentation part 9.0091007 magnetization Broyden mixing: rms(total) = 0.50819E+00 rms(broyden)= 0.50799E+00 rms(prec ) = 0.56854E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1690 2.2797 1.0486 1.0486 0.7341 0.7341 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23567.00859335 -Hartree energ DENC = -38254.68624151 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.82849125 PAW double counting = 34347.68693766 -33678.34512984 entropy T*S EENTRO = 0.00717916 eigenvalues EBANDS = -2599.21681519 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.83511090 eV energy without entropy = -445.84229006 energy(sigma->0) = -445.83750395 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 2368 total energy-change (2. order) : 0.1561518E+00 (-0.6189803E+00) number of electron 326.0000045 magnetization augmentation part 9.4589265 magnetization Broyden mixing: rms(total) = 0.76266E+00 rms(broyden)= 0.75597E+00 rms(prec ) = 0.86345E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0838 2.4318 1.0196 1.0196 0.9541 0.5388 0.5388 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23567.00859335 -Hartree energ DENC = -38256.98785494 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.81925048 PAW double counting = 34413.94996751 -33744.25059113 entropy T*S EENTRO = -0.01284232 eigenvalues EBANDS = -2597.08735626 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.67895909 eV energy without entropy = -445.66611678 energy(sigma->0) = -445.67467832 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.1434512E+00 (-0.3648009E+00) number of electron 326.0000021 magnetization augmentation part 9.0859787 magnetization Broyden mixing: rms(total) = 0.36092E+00 rms(broyden)= 0.35196E+00 rms(prec ) = 0.40663E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0201 2.5278 1.2118 1.0019 1.0019 0.5645 0.5645 0.2682 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23567.00859335 -Hartree energ DENC = -38262.90855171 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.56354000 PAW double counting = 34734.61058632 -34065.07993552 entropy T*S EENTRO = 0.00533138 eigenvalues EBANDS = -2591.61694588 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.53550785 eV energy without entropy = -445.54083923 energy(sigma->0) = -445.53728498 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 1848 total energy-change (2. order) : 0.9383278E-01 (-0.1260738E-01) number of electron 326.0000024 magnetization augmentation part 9.1197908 magnetization Broyden mixing: rms(total) = 0.17447E+00 rms(broyden)= 0.17446E+00 rms(prec ) = 0.19929E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0270 2.5178 1.6007 0.9749 0.9749 0.6522 0.6522 0.4216 0.4216 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23567.00859335 -Hartree energ DENC = -38265.08996803 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.66463282 PAW double counting = 34751.13906582 -34081.57308023 entropy T*S EENTRO = -0.02474809 eigenvalues EBANDS = -2589.44804491 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.44167507 eV energy without entropy = -445.41692698 energy(sigma->0) = -445.43342570 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 1928 total energy-change (2. order) : 0.6432962E-02 (-0.2781393E-02) number of electron 326.0000024 magnetization augmentation part 9.1288957 magnetization Broyden mixing: rms(total) = 0.15833E+00 rms(broyden)= 0.15832E+00 rms(prec ) = 0.18193E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0308 2.5565 1.8296 0.9841 0.9841 0.7972 0.7972 0.4851 0.4851 0.3581 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23567.00859335 -Hartree energ DENC = -38265.10776191 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.67646434 PAW double counting = 34685.47983792 -34015.87368784 entropy T*S EENTRO = -0.02218345 eigenvalues EBANDS = -2589.47837872 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.43524210 eV energy without entropy = -445.41305865 energy(sigma->0) = -445.42784762 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.8473591E-02 (-0.6598548E-03) number of electron 326.0000025 magnetization augmentation part 9.1348869 magnetization Broyden mixing: rms(total) = 0.13068E+00 rms(broyden)= 0.13066E+00 rms(prec ) = 0.15055E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1076 2.5396 2.5396 1.0520 1.0520 0.8201 0.8201 0.7667 0.5211 0.5211 0.4442 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23567.00859335 -Hartree energ DENC = -38265.50040393 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.70205153 PAW double counting = 34638.82987615 -33969.20463635 entropy T*S EENTRO = -0.02012581 eigenvalues EBANDS = -2589.12399768 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.42676851 eV energy without entropy = -445.40664271 energy(sigma->0) = -445.42005991 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 2288 total energy-change (2. order) : 0.1246453E-01 (-0.9960133E-03) number of electron 326.0000027 magnetization augmentation part 9.1672689 magnetization Broyden mixing: rms(total) = 0.44864E-01 rms(broyden)= 0.44174E-01 rms(prec ) = 0.51673E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1198 2.7858 2.3515 1.1274 1.1274 1.0261 1.0261 0.7205 0.7205 0.5093 0.5093 0.4136 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23567.00859335 -Hartree energ DENC = -38265.59856600 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.68139115 PAW double counting = 34544.43667783 -33874.77319311 entropy T*S EENTRO = -0.02968890 eigenvalues EBANDS = -2589.02139252 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.41430399 eV energy without entropy = -445.38461509 energy(sigma->0) = -445.40440769 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 1928 total energy-change (2. order) :-0.3400590E-02 (-0.5235621E-03) number of electron 326.0000027 magnetization augmentation part 9.1799811 magnetization Broyden mixing: rms(total) = 0.21122E-01 rms(broyden)= 0.20832E-01 rms(prec ) = 0.24497E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0628 2.8365 2.3673 1.3427 0.9994 0.9994 1.0252 0.7459 0.7459 0.5091 0.5091 0.4097 0.2634 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23567.00859335 -Hartree energ DENC = -38265.99321540 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.69709425 PAW double counting = 34550.60733717 -33880.94296529 entropy T*S EENTRO = -0.03433224 eigenvalues EBANDS = -2588.64209064 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.41770458 eV energy without entropy = -445.38337234 energy(sigma->0) = -445.40626050 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2056 total energy-change (2. order) :-0.1585941E-02 (-0.8328704E-04) number of electron 326.0000027 magnetization augmentation part 9.1857077 magnetization Broyden mixing: rms(total) = 0.10678E-01 rms(broyden)= 0.10417E-01 rms(prec ) = 0.11971E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1090 2.8741 2.1164 2.1164 0.8929 0.9073 0.9073 0.8088 0.8088 0.7721 0.7721 0.5114 0.5114 0.4185 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23567.00859335 -Hartree energ DENC = -38266.28557233 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.70691664 PAW double counting = 34555.81740866 -33886.15628784 entropy T*S EENTRO = -0.03820920 eigenvalues EBANDS = -2588.35401401 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.41929052 eV energy without entropy = -445.38108132 energy(sigma->0) = -445.40655412 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1928 total energy-change (2. order) :-0.1728624E-02 (-0.3345087E-04) number of electron 326.0000027 magnetization augmentation part 9.1856583 magnetization Broyden mixing: rms(total) = 0.64303E-02 rms(broyden)= 0.64074E-02 rms(prec ) = 0.76464E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1750 3.0813 2.2195 2.2195 1.1653 1.0923 1.0923 1.0516 1.0516 0.7281 0.7281 0.5104 0.5104 0.4206 0.5790 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23567.00859335 -Hartree energ DENC = -38266.63036563 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.72472560 PAW double counting = 34570.67449439 -33901.02185643 entropy T*S EENTRO = -0.03834141 eigenvalues EBANDS = -2588.02014322 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.42101914 eV energy without entropy = -445.38267773 energy(sigma->0) = -445.40823867 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) :-0.1780438E-02 (-0.3623834E-04) number of electron 326.0000028 magnetization augmentation part 9.1856608 magnetization Broyden mixing: rms(total) = 0.47428E-02 rms(broyden)= 0.47270E-02 rms(prec ) = 0.57711E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2103 3.5518 2.4310 1.9416 1.9416 0.9713 0.9713 1.0105 1.0105 0.5104 0.5104 0.7148 0.7148 0.8180 0.4201 0.6358 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23567.00859335 -Hartree energ DENC = -38266.94700149 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.74397747 PAW double counting = 34582.57308918 -33912.92794523 entropy T*S EENTRO = -0.03880598 eigenvalues EBANDS = -2587.71658109 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.42279958 eV energy without entropy = -445.38399360 energy(sigma->0) = -445.40986426 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1896 total energy-change (2. order) :-0.1589319E-02 (-0.2643965E-04) number of electron 326.0000028 magnetization augmentation part 9.1864922 magnetization Broyden mixing: rms(total) = 0.84506E-02 rms(broyden)= 0.84354E-02 rms(prec ) = 0.98489E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2419 3.4789 2.4545 2.2081 2.2081 1.0616 1.0616 1.0920 1.0920 0.8515 0.8515 0.7351 0.7351 0.5105 0.5105 0.4202 0.5989 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23567.00859335 -Hartree energ DENC = -38267.15282728 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.75677231 PAW double counting = 34591.62233867 -33921.98258599 entropy T*S EENTRO = -0.03973492 eigenvalues EBANDS = -2587.51881926 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.42438890 eV energy without entropy = -445.38465399 energy(sigma->0) = -445.41114393 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1904 total energy-change (2. order) :-0.4491202E-03 (-0.1155749E-04) number of electron 326.0000028 magnetization augmentation part 9.1858036 magnetization Broyden mixing: rms(total) = 0.49697E-02 rms(broyden)= 0.49615E-02 rms(prec ) = 0.58251E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2408 3.6946 2.4607 2.4607 1.7647 1.7647 0.9592 0.9592 0.9698 0.9698 0.5105 0.5105 0.7276 0.7276 0.7909 0.7909 0.4201 0.6130 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23567.00859335 -Hartree energ DENC = -38267.09661895 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.75694717 PAW double counting = 34593.39889906 -33923.76026664 entropy T*S EENTRO = -0.03890551 eigenvalues EBANDS = -2587.57536070 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.42483802 eV energy without entropy = -445.38593251 energy(sigma->0) = -445.41186952 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1296 total energy-change (2. order) :-0.3596632E-03 (-0.2861598E-05) number of electron 326.0000028 magnetization augmentation part 9.1859135 magnetization Broyden mixing: rms(total) = 0.50228E-02 rms(broyden)= 0.50227E-02 rms(prec ) = 0.58779E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3787 5.4659 2.8390 2.2771 1.9943 1.9943 0.9864 0.9864 1.0521 1.0521 0.9829 0.9829 0.5105 0.5105 0.7285 0.7285 0.4201 0.6625 0.6422 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23567.00859335 -Hartree energ DENC = -38267.03387033 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.75723486 PAW double counting = 34593.99636646 -33924.35929962 entropy T*S EENTRO = -0.03900177 eigenvalues EBANDS = -2587.63709485 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.42519768 eV energy without entropy = -445.38619592 energy(sigma->0) = -445.41219710 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.2767821E-03 (-0.5509643E-05) number of electron 326.0000028 magnetization augmentation part 9.1855387 magnetization Broyden mixing: rms(total) = 0.36562E-02 rms(broyden)= 0.36543E-02 rms(prec ) = 0.42766E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3684 5.7223 2.8914 2.4346 1.9957 1.9957 0.9870 0.9870 1.0211 1.0211 1.0019 1.0019 0.5105 0.5105 0.7273 0.7273 0.7230 0.7230 0.4201 0.5984 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23567.00859335 -Hartree energ DENC = -38266.93741224 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.75721204 PAW double counting = 34593.16722832 -33923.53131188 entropy T*S EENTRO = -0.03873078 eigenvalues EBANDS = -2587.73292748 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.42547447 eV energy without entropy = -445.38674368 energy(sigma->0) = -445.41256420 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1112 total energy-change (2. order) :-0.4008777E-04 (-0.9841832E-06) number of electron 326.0000028 magnetization augmentation part 9.1848649 magnetization Broyden mixing: rms(total) = 0.17576E-02 rms(broyden)= 0.17444E-02 rms(prec ) = 0.20497E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3569 5.8181 2.8249 2.3199 2.0958 2.0958 0.9376 0.9376 0.9769 0.9769 1.0415 1.0415 0.9299 0.9299 0.5105 0.5105 0.7291 0.7291 0.4201 0.6883 0.6247 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23567.00859335 -Hartree energ DENC = -38266.88144775 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.75633032 PAW double counting = 34593.07322603 -33923.43696150 entropy T*S EENTRO = -0.03829975 eigenvalues EBANDS = -2587.78882946 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.42551455 eV energy without entropy = -445.38721481 energy(sigma->0) = -445.41274797 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.2014032E-04 (-0.2934572E-06) number of electron 326.0000028 magnetization augmentation part 9.1848182 magnetization Broyden mixing: rms(total) = 0.16010E-02 rms(broyden)= 0.16001E-02 rms(prec ) = 0.18720E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4464 6.3939 2.7939 2.5387 2.5387 2.2461 1.3967 1.3967 1.0278 1.0278 1.0514 1.0514 0.5105 0.5105 0.9394 0.9394 0.7261 0.7261 0.4201 0.7649 0.7649 0.6107 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23567.00859335 -Hartree energ DENC = -38266.84116005 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.75520896 PAW double counting = 34592.22418662 -33922.58719233 entropy T*S EENTRO = -0.03827626 eigenvalues EBANDS = -2587.82876919 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.42553469 eV energy without entropy = -445.38725843 energy(sigma->0) = -445.41277594 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1240 total energy-change (2. order) :-0.6995042E-04 (-0.1142102E-05) number of electron 326.0000028 magnetization augmentation part 9.1851183 magnetization Broyden mixing: rms(total) = 0.16730E-02 rms(broyden)= 0.16729E-02 rms(prec ) = 0.19333E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4395 6.7154 3.0648 2.5374 2.5374 2.2827 1.3989 1.3989 0.9843 0.9843 0.9521 0.9521 1.0104 1.0104 0.5105 0.5105 0.7283 0.7283 0.4201 0.8030 0.8030 0.6156 0.7204 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23567.00859335 -Hartree energ DENC = -38266.68716127 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.75130118 PAW double counting = 34590.71689166 -33921.07768705 entropy T*S EENTRO = -0.03828638 eigenvalues EBANDS = -2587.98113035 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.42560465 eV energy without entropy = -445.38731827 energy(sigma->0) = -445.41284252 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.7035178E-05 (-0.1786570E-06) number of electron 326.0000028 magnetization augmentation part 9.1851183 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23567.00859335 -Hartree energ DENC = -38266.67362277 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.75135659 PAW double counting = 34590.77822307 -33921.13920483 entropy T*S EENTRO = -0.03815518 eigenvalues EBANDS = -2587.99467611 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.42561168 eV energy without entropy = -445.38745650 energy(sigma->0) = -445.41289329 -------------------------------------------------------------------------------------------------------- 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 -89.7468 2 -89.7660 3 -89.7434 4 -89.7382 5 -89.8984 6 -89.8871 7 -89.5964 8 -90.0865 9 -89.6000 10 -90.0790 11 -90.4389 12 -89.7085 13 -89.7451 14 -89.7246 15 -89.8062 16 -89.8344 17 -89.8100 18 -89.7248 19 -90.0780 20 -89.7461 21 -90.0894 22 -89.7386 23 -89.7930 24 -89.7479 25 -89.7430 26 -89.9426 27 -89.8713 28 -89.5669 29 -90.0935 30 -89.5917 31 -90.0794 32 -89.7230 33 -89.7470 34 -89.7185 35 -89.7961 36 -89.7774 37 -89.9821 38 -89.7454 39 -90.0731 40 -89.7592 41 -90.0863 42 -90.5920 43 -76.3003 44 -76.6348 45 -76.8749 46 -76.8714 47 -76.5892 48 -76.3375 49 -76.8700 50 -76.8755 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3.33613 0.080059 0.030512 -0.024424 6.52395 11.62151 0.70843 0.014836 0.005865 -0.037371 6.47823 5.81653 4.79221 0.001461 -0.007765 -0.000826 0.77050 11.62405 2.10442 0.000146 -0.037159 -0.028305 0.72995 5.79752 3.40231 0.003325 -0.000444 -0.000513 2.63455 16.74793 5.60459 0.197587 0.142688 -0.118242 6.50917 7.79824 6.12176 0.005107 0.002437 0.007826 6.51461 9.72782 10.17652 0.007954 0.009238 -0.016515 0.76294 7.82596 7.52244 0.003803 -0.000405 -0.011545 0.76812 9.81594 8.79982 -0.007418 -0.017704 0.004661 6.51512 13.61635 10.28413 0.006191 0.046792 0.039075 0.78992 13.74016 8.95920 0.100044 0.111562 -0.107226 6.52177 11.74973 6.09777 -0.011481 -0.004408 -0.001807 6.47839 5.79732 10.21545 0.002845 -0.001943 0.001402 0.76782 11.82352 7.51133 -0.013132 -0.045111 0.028376 0.73280 5.82540 8.83116 0.002492 0.004220 -0.003040 2.67459 7.78771 0.68200 0.003118 -0.006239 0.007669 2.67578 9.78569 4.82346 0.011349 -0.048386 -0.037675 4.58959 7.79185 2.09105 0.004837 0.017544 0.016350 4.59418 9.72155 3.45022 0.017748 0.006741 0.010109 2.74010 13.71475 4.68992 0.020195 0.242276 0.184637 4.66635 13.64121 3.33703 -0.036380 0.071223 0.007733 2.69401 11.60733 0.73527 0.025960 -0.027242 0.027356 2.64608 5.81833 4.79016 -0.000208 0.007730 -0.000160 4.61995 11.63186 2.10391 0.028454 -0.021196 -0.002881 4.56236 5.80433 3.40284 -0.000595 0.001242 -0.003148 2.67389 7.81089 6.11364 0.002645 -0.009515 0.011762 2.68014 9.72882 10.18363 -0.000708 -0.002890 -0.021694 4.58909 7.80697 7.51650 0.000443 0.003719 -0.009571 4.59395 9.78241 8.80412 0.016679 -0.010505 0.017997 2.68479 13.58268 10.32405 0.067343 0.041210 0.050158 4.58179 13.66254 8.93684 0.044479 0.120077 -0.073126 2.67918 11.78459 6.09777 0.004911 0.035949 -0.001571 2.64787 5.79676 10.21698 -0.000585 -0.012937 -0.001423 4.59744 11.76456 7.49783 0.010170 0.009031 0.027116 4.56227 5.81437 8.82889 -0.001557 -0.005811 0.002256 4.57329 16.70715 8.07117 -0.084099 0.199973 0.057066 2.82394 15.09611 5.58470 0.000832 -0.016540 -0.211362 0.85179 14.93696 2.28138 -0.014743 -0.038070 0.024582 2.56401 4.51549 5.86036 -0.006468 0.026668 0.003562 0.64561 4.48700 2.34146 0.000318 0.013535 0.005186 2.79535 14.90992 0.51247 0.026225 -0.026598 0.018763 1.09457 15.24483 8.33252 -0.490678 -0.132568 -0.221950 2.56203 4.49004 0.44447 -0.002110 0.004794 -0.001813 0.64779 4.53952 7.74086 -0.001757 0.015793 0.004997 6.61021 14.99018 5.78151 0.152719 0.083180 -0.015626 4.71259 14.96444 2.30109 0.022018 -0.068611 0.022586 6.39340 4.51454 5.86306 -0.000376 0.006170 -0.001651 4.47936 4.49554 2.33989 -0.000592 0.010177 0.006460 6.59612 14.93962 0.48299 0.015666 -0.007101 -0.028977 4.57968 15.07550 8.07742 0.004671 0.010365 0.059615 6.39440 4.49035 0.44281 0.000560 0.007941 -0.006013 4.47918 4.52441 7.74409 -0.000154 0.004912 0.003688 0.08678 15.02296 1.62759 -0.031630 0.029685 -0.025061 7.15296 4.43505 6.51643 0.004380 -0.007023 0.002782 1.40333 4.39964 1.68835 0.003901 -0.003700 0.000678 2.02077 15.04352 1.14408 -0.024760 0.021457 0.026157 0.43717 15.71904 7.77082 0.331857 -0.093902 0.202678 7.15240 4.40245 1.09545 0.002653 -0.006557 0.001684 1.40949 4.44849 7.09135 0.004233 0.001224 -0.000305 7.19543 15.76322 5.61020 -0.103961 -0.037454 0.004563 3.93532 15.04734 1.65787 0.004957 0.022054 -0.013981 3.32338 4.42694 6.51232 0.006588 0.005181 0.002263 5.23737 4.40814 1.68711 0.002265 -0.007198 -0.001399 5.83403 15.05268 1.13691 -0.025306 0.014292 0.022700 3.32015 4.40425 1.09728 0.003244 -0.006690 0.001750 5.23966 4.43949 7.09212 0.005276 -0.007241 -0.001196 3.32069 19.10954 7.14955 -0.007717 -0.173193 0.002726 3.41228 17.42341 7.01732 -0.135914 -0.037566 0.376952 6.06623 17.19674 7.75728 -0.230067 -0.089624 0.047491 2.29437 17.23210 4.10304 -0.096794 -0.025244 0.000182 4.18876 17.23150 9.52989 0.105962 -0.104475 0.026748 1.06615 16.89860 6.13647 -0.042304 -0.092797 -0.068154 3.30344 20.07100 7.18997 -0.025919 0.316457 0.035248 4.33299 17.40855 5.31487 0.010055 -0.528963 -0.401951 ----------------------------------------------------------------------------------- total drift: 0.037325 0.042838 0.055387 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -445.4256116802 eV energy without entropy= -445.3874564997 energy(sigma->0) = -445.41289329 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.924 0.057 1.705 2 0.723 0.927 0.061 1.711 3 0.724 0.925 0.057 1.706 4 0.723 0.932 0.062 1.718 5 0.706 0.922 0.163 1.791 6 0.710 0.924 0.153 1.787 7 0.726 0.938 0.059 1.723 8 0.706 0.915 0.148 1.769 9 0.726 0.940 0.059 1.725 10 0.706 0.916 0.148 1.771 11 0.597 0.897 0.467 1.961 12 0.725 0.927 0.057 1.709 13 0.723 0.930 0.062 1.715 14 0.725 0.922 0.057 1.704 15 0.724 0.918 0.060 1.701 16 0.711 0.926 0.152 1.789 17 0.706 0.923 0.163 1.793 18 0.725 0.921 0.056 1.702 19 0.706 0.917 0.149 1.771 20 0.727 0.912 0.054 1.693 21 0.706 0.914 0.148 1.768 22 0.724 0.925 0.057 1.707 23 0.723 0.923 0.060 1.707 24 0.724 0.924 0.057 1.705 25 0.723 0.930 0.062 1.716 26 0.704 0.913 0.168 1.786 27 0.712 0.922 0.152 1.785 28 0.726 0.944 0.060 1.730 29 0.706 0.914 0.148 1.768 30 0.726 0.940 0.059 1.725 31 0.706 0.916 0.148 1.771 32 0.725 0.923 0.057 1.705 33 0.723 0.931 0.062 1.716 34 0.725 0.925 0.057 1.707 35 0.723 0.922 0.060 1.706 36 0.710 0.935 0.154 1.799 37 0.704 0.916 0.165 1.785 38 0.725 0.919 0.055 1.699 39 0.706 0.917 0.149 1.772 40 0.725 0.919 0.056 1.699 41 0.706 0.915 0.148 1.770 42 0.627 0.948 0.480 2.055 43 1.237 2.962 0.005 4.204 44 1.248 2.935 0.009 4.192 45 1.247 2.932 0.009 4.188 46 1.247 2.931 0.009 4.187 47 1.247 2.937 0.009 4.193 48 1.249 2.927 0.010 4.186 49 1.247 2.931 0.009 4.188 50 1.247 2.932 0.009 4.188 51 1.245 2.938 0.010 4.193 52 1.248 2.934 0.009 4.191 53 1.247 2.932 0.009 4.188 54 1.247 2.931 0.009 4.188 55 1.247 2.935 0.009 4.192 56 1.236 2.971 0.005 4.212 57 1.247 2.931 0.009 4.188 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 0.137 0.006 0.000 0.143 63 0.145 0.005 0.000 0.151 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 0.150 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 0.137 0.007 0.001 0.145 74 1.033 2.008 0.008 3.049 75 1.474 3.747 0.006 5.227 76 1.474 3.751 0.006 5.230 77 1.475 3.746 0.006 5.227 78 1.471 3.753 0.004 5.228 79 1.471 3.750 0.007 5.228 80 1.491 3.654 0.004 5.149 -------------------------------------------------- tot 61.83 110.28 4.99 177.10 total amount of memory used by VASP MPI-rank0 810223. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9208. 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): 773.485 User time (sec): 771.361 System time (sec): 2.124 Elapsed time (sec): 773.659 Maximum memory used (kb): 1576376. Average memory used (kb): N/A Minor page faults: 174580 Major page faults: 0 Voluntary context switches: 10319