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 19:37:37 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 0.73 0.32 0.75 0.72 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE F 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE F 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06 0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06 1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06 1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 2 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE F 08Apr2002 : energy of atom 5 EATOM= -659.6475 kinetic energy error for atom= 0.1978 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.848 0.307 0.063- 13 2.36 3 2.38 24 2.38 19 2.38 2 0.848 0.385 0.445- 12 2.36 4 2.36 25 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 0.098 0.383 0.318- 9 2.34 2 2.36 23 2.36 3 2.36 5 0.853 0.541 0.435- 51 1.66 6 2.35 27 2.35 18 2.39 6 0.103 0.537 0.309- 44 1.69 5 2.35 26 2.36 9 2.36 7 0.850 0.458 0.065- 13 2.34 16 2.36 30 2.36 9 2.36 8 0.844 0.229 0.442- 53 1.69 10 2.36 31 2.36 12 2.39 9 0.099 0.458 0.193- 4 2.34 28 2.36 6 2.36 7 2.36 10 0.094 0.228 0.314- 46 1.69 8 2.36 29 2.36 3 2.38 11 0.346 0.657 0.521- 76 1.59 78 1.62 43 1.63 74 1.69 12 0.848 0.307 0.564- 2 2.36 34 2.37 14 2.37 8 2.39 13 0.849 0.383 0.939- 7 2.34 35 2.36 1 2.36 15 2.36 14 0.098 0.307 0.693- 15 2.36 32 2.37 12 2.37 21 2.39 15 0.099 0.385 0.812- 14 2.36 33 2.36 13 2.36 20 2.37 16 0.850 0.537 0.949- 55 1.69 17 2.35 7 2.36 37 2.36 17 0.099 0.541 0.822- 48 1.66 16 2.35 36 2.36 20 2.39 18 0.850 0.464 0.563- 20 2.37 2 2.37 40 2.38 5 2.39 19 0.844 0.228 0.943- 57 1.69 41 2.36 21 2.36 1 2.38 20 0.099 0.464 0.693- 18 2.37 15 2.37 38 2.38 17 2.39 21 0.094 0.229 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 0.348 0.385 0.445- 32 2.36 4 2.36 25 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 0.598 0.383 0.318- 30 2.34 24 2.36 2 2.36 23 2.36 26 0.355 0.539 0.433- 43 1.66 27 2.35 6 2.36 38 2.38 27 0.605 0.537 0.307- 52 1.68 26 2.35 5 2.35 30 2.36 28 0.349 0.458 0.066- 33 2.34 36 2.35 9 2.36 30 2.36 29 0.344 0.229 0.442- 45 1.69 31 2.36 10 2.36 32 2.39 30 0.600 0.458 0.192- 25 2.34 27 2.36 7 2.36 28 2.36 31 0.594 0.228 0.314- 54 1.69 29 2.36 8 2.36 24 2.38 32 0.348 0.307 0.564- 23 2.36 14 2.37 34 2.37 29 2.39 33 0.348 0.383 0.939- 28 2.34 22 2.36 15 2.36 35 2.36 34 0.598 0.307 0.693- 35 2.36 12 2.37 32 2.37 41 2.39 35 0.599 0.385 0.813- 34 2.36 13 2.36 33 2.36 40 2.37 36 0.347 0.537 0.950- 47 1.68 37 2.35 28 2.35 17 2.36 37 0.597 0.539 0.825- 56 1.65 36 2.35 16 2.36 40 2.38 38 0.349 0.463 0.564- 23 2.37 40 2.37 20 2.38 26 2.38 39 0.344 0.228 0.943- 49 1.69 21 2.36 41 2.36 22 2.38 40 0.600 0.464 0.693- 35 2.37 38 2.37 18 2.38 37 2.38 41 0.594 0.229 0.815- 58 1.69 19 2.36 39 2.36 34 2.39 42 0.604 0.658 0.741- 77 1.60 75 1.61 56 1.63 74 1.69 43 0.363 0.593 0.518- 11 1.63 26 1.66 44 0.111 0.590 0.213- 59 1.01 6 1.69 45 0.334 0.178 0.542- 68 1.01 29 1.69 46 0.083 0.177 0.216- 61 1.00 10 1.69 47 0.361 0.589 0.046- 62 1.01 36 1.68 48 0.112 0.596 0.742- 63 0.98 17 1.66 49 0.333 0.176 0.041- 71 1.00 39 1.69 50 0.083 0.178 0.715- 65 1.01 21 1.69 51 0.843 0.596 0.518- 66 0.98 5 1.66 52 0.614 0.589 0.211- 67 1.01 27 1.68 53 0.833 0.178 0.542- 60 1.01 8 1.69 54 0.583 0.176 0.216- 69 1.00 31 1.69 55 0.862 0.589 0.044- 70 1.01 16 1.69 56 0.592 0.594 0.743- 42 1.63 37 1.65 57 0.833 0.177 0.041- 64 1.00 19 1.69 58 0.583 0.178 0.715- 72 1.01 41 1.69 59 0.012 0.593 0.153- 44 1.01 60 0.933 0.175 0.602- 53 1.01 61 0.182 0.173 0.156- 46 1.00 62 0.261 0.593 0.106- 47 1.01 63 0.015 0.621 0.741- 48 0.98 64 0.932 0.173 0.101- 57 1.00 65 0.183 0.175 0.655- 50 1.01 66 0.940 0.621 0.518- 51 0.98 67 0.512 0.593 0.152- 52 1.01 68 0.433 0.174 0.602- 45 1.01 69 0.682 0.173 0.156- 54 1.00 70 0.762 0.593 0.105- 55 1.01 71 0.432 0.173 0.101- 49 1.00 72 0.683 0.175 0.655- 58 1.01 73 0.458 0.725 0.640- 74 1.04 74 0.468 0.684 0.634- 73 1.04 11 1.69 42 1.69 75 0.807 0.672 0.721- 42 1.61 76 0.391 0.680 0.388- 11 1.59 77 0.562 0.681 0.875- 42 1.60 78 0.141 0.671 0.537- 11 1.62 79 0.424 0.794 0.666- 80 1.63 80 0.579 0.796 0.564- 79 1.63 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) 0.847880510 0.306676600 0.063440720 0.848065240 0.385063290 0.444797810 0.097727970 0.306707530 0.193215090 0.097973740 0.382977250 0.318079700 0.853461000 0.540652520 0.434931860 0.103131430 0.537168210 0.308802070 0.849600870 0.458144840 0.064743400 0.844299950 0.228863690 0.441977590 0.099089490 0.458239020 0.193152000 0.094336090 0.228211130 0.314225580 0.345665470 0.657091710 0.521085400 0.847785120 0.307326690 0.564254180 0.849083620 0.383082110 0.939022270 0.097936460 0.307428330 0.693093670 0.098958280 0.385348950 0.812071610 0.849907250 0.536900560 0.948713090 0.098721400 0.540649900 0.822497550 0.849743990 0.463896690 0.563177340 0.844252840 0.228116450 0.942718640 0.098674730 0.464126620 0.693231440 0.094277970 0.228874880 0.814970480 0.347687870 0.306624490 0.063493800 0.348289410 0.384965410 0.444533890 0.597761620 0.306578870 0.193021740 0.598393980 0.382839400 0.317751190 0.355469410 0.538856650 0.432818350 0.605474900 0.536886250 0.307185440 0.348651510 0.457874780 0.065648830 0.344460630 0.228796310 0.441942320 0.599851760 0.457982790 0.192264870 0.594389150 0.228112240 0.314046780 0.348006840 0.307273320 0.564198830 0.348483170 0.383032430 0.939267270 0.597891660 0.307419090 0.693306150 0.598744590 0.385209650 0.812619890 0.347316060 0.536509440 0.950177160 0.596882660 0.538720420 0.824863510 0.349022100 0.463415650 0.563919570 0.344122230 0.228066980 0.942810210 0.599513930 0.463561440 0.692639930 0.594195460 0.228870250 0.815087380 0.603825270 0.657868730 0.741129620 0.362825530 0.593082740 0.518103530 0.111416800 0.589569890 0.213022350 0.333510910 0.177651070 0.541566190 0.083305970 0.176554710 0.216017290 0.360963140 0.588606700 0.046125250 0.112299500 0.596287670 0.742389690 0.333256830 0.176436740 0.041077810 0.083497780 0.177861270 0.714958440 0.842897890 0.595718050 0.517558870 0.613598700 0.588888030 0.210679980 0.833434270 0.177774950 0.541753640 0.583451640 0.176422340 0.215933710 0.861838320 0.589258940 0.044341400 0.591907850 0.593786890 0.742865460 0.833484760 0.176509080 0.041044870 0.583434280 0.177879880 0.715031960 0.011638660 0.593037730 0.152710290 0.932734320 0.174516730 0.601924580 0.182303360 0.173102870 0.155829390 0.261351080 0.593173670 0.106120330 0.015050570 0.621451740 0.740546360 0.932405480 0.173167610 0.101347960 0.182840800 0.174536280 0.654861640 0.939758680 0.620893360 0.518011330 0.512396390 0.592856480 0.151597340 0.432733270 0.174380020 0.601776640 0.682392070 0.173027890 0.155682500 0.761873290 0.593250150 0.104722780 0.432276400 0.173030490 0.101267430 0.682787510 0.174605050 0.654918590 0.457892410 0.724937380 0.640229430 0.468281100 0.683919910 0.634310020 0.807234510 0.672190330 0.721472660 0.390677220 0.680276750 0.388001980 0.562245620 0.681098890 0.874838100 0.140529280 0.670535610 0.536514970 0.423603680 0.793502030 0.666130240 0.578905220 0.795642840 0.564038070 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) 0.84788051 0.30667660 0.06344072 0.84806524 0.38506329 0.44479781 0.09772797 0.30670753 0.19321509 0.09797374 0.38297725 0.31807970 0.85346100 0.54065252 0.43493186 0.10313143 0.53716821 0.30880207 0.84960087 0.45814484 0.06474340 0.84429995 0.22886369 0.44197759 0.09908949 0.45823902 0.19315200 0.09433609 0.22821113 0.31422558 0.34566547 0.65709171 0.52108540 0.84778512 0.30732669 0.56425418 0.84908362 0.38308211 0.93902227 0.09793646 0.30742833 0.69309367 0.09895828 0.38534895 0.81207161 0.84990725 0.53690056 0.94871309 0.09872140 0.54064990 0.82249755 0.84974399 0.46389669 0.56317734 0.84425284 0.22811645 0.94271864 0.09867473 0.46412662 0.69323144 0.09427797 0.22887488 0.81497048 0.34768787 0.30662449 0.06349380 0.34828941 0.38496541 0.44453389 0.59776162 0.30657887 0.19302174 0.59839398 0.38283940 0.31775119 0.35546941 0.53885665 0.43281835 0.60547490 0.53688625 0.30718544 0.34865151 0.45787478 0.06564883 0.34446063 0.22879631 0.44194232 0.59985176 0.45798279 0.19226487 0.59438915 0.22811224 0.31404678 0.34800684 0.30727332 0.56419883 0.34848317 0.38303243 0.93926727 0.59789166 0.30741909 0.69330615 0.59874459 0.38520965 0.81261989 0.34731606 0.53650944 0.95017716 0.59688266 0.53872042 0.82486351 0.34902210 0.46341565 0.56391957 0.34412223 0.22806698 0.94281021 0.59951393 0.46356144 0.69263993 0.59419546 0.22887025 0.81508738 0.60382527 0.65786873 0.74112962 0.36282553 0.59308274 0.51810353 0.11141680 0.58956989 0.21302235 0.33351091 0.17765107 0.54156619 0.08330597 0.17655471 0.21601729 0.36096314 0.58860670 0.04612525 0.11229950 0.59628767 0.74238969 0.33325683 0.17643674 0.04107781 0.08349778 0.17786127 0.71495844 0.84289789 0.59571805 0.51755887 0.61359870 0.58888803 0.21067998 0.83343427 0.17777495 0.54175364 0.58345164 0.17642234 0.21593371 0.86183832 0.58925894 0.04434140 0.59190785 0.59378689 0.74286546 0.83348476 0.17650908 0.04104487 0.58343428 0.17787988 0.71503196 0.01163866 0.59303773 0.15271029 0.93273432 0.17451673 0.60192458 0.18230336 0.17310287 0.15582939 0.26135108 0.59317367 0.10612033 0.01505057 0.62145174 0.74054636 0.93240548 0.17316761 0.10134796 0.18284080 0.17453628 0.65486164 0.93975868 0.62089336 0.51801133 0.51239639 0.59285648 0.15159734 0.43273327 0.17438002 0.60177664 0.68239207 0.17302789 0.15568250 0.76187329 0.59325015 0.10472278 0.43227640 0.17303049 0.10126743 0.68278751 0.17460505 0.65491859 0.45789241 0.72493738 0.64022943 0.46828110 0.68391991 0.63431002 0.80723451 0.67219033 0.72147266 0.39067722 0.68027675 0.38800198 0.56224562 0.68109889 0.87483810 0.14052928 0.67053561 0.53651497 0.42360368 0.79350203 0.66613024 0.57890522 0.79564284 0.56403807 position of ions in cartesian coordinates (Angst): 6.49739314 7.76695291 0.68752358 6.49880874 9.75218990 4.82038951 0.74889921 7.76773625 2.09392217 0.75078257 9.69935843 3.44711241 6.54015699 13.69267385 4.71346965 0.79030646 13.60442952 3.34656832 6.51057643 11.60306785 0.70164106 6.46995495 5.79624759 4.78982606 0.75933267 11.60545307 2.09323844 0.72290689 5.77972072 3.40534431 2.64886906 16.64163607 5.64713796 6.49666215 7.78341722 6.11496925 6.50661269 9.70201413 10.17642849 0.75049689 7.78599137 7.51123631 0.75832720 9.75942458 8.80063118 6.51292425 13.59765096 10.28145042 0.75651196 13.69260750 8.91361980 6.51167317 11.74874035 6.10329926 6.46959394 5.77732284 10.21648701 0.75615432 11.75456360 7.51272936 0.72246151 5.79653099 8.83204698 2.66436692 7.76563316 0.68809882 2.66897658 9.74971097 4.81752934 4.58070707 7.76447778 2.09182678 4.58555291 9.69586721 3.44355226 2.72399764 13.64719129 4.69056499 4.63981471 13.59728854 3.32904848 2.67175139 11.59622825 0.71145344 2.63963625 5.79454111 4.78944383 4.59672402 11.59896374 2.08362439 4.55486350 5.77721621 3.40340661 2.66681122 7.78206556 6.11436941 2.67046138 9.70075593 10.17908361 4.58170358 7.78575736 7.51353901 4.58823967 9.75589664 8.80657303 2.66151770 13.58774538 10.29731693 4.57397151 13.64374110 8.93926032 2.67459125 11.73655744 6.11134300 2.63704306 5.77606995 10.21747938 4.59413520 11.74024974 7.50631901 4.55337923 5.79641373 8.83331386 4.62717343 16.66131503 8.03181439 2.78036832 15.02053209 5.61482266 0.85379808 14.93156495 2.30857859 2.55572745 4.49922653 5.86909361 0.63838198 4.47145990 2.34103554 2.76609664 14.90717101 0.49987133 0.86056230 15.10170079 8.04547009 2.55378041 4.46847216 0.44517091 0.63985184 4.50455010 7.74819050 6.45921082 15.08727448 5.60892004 4.70206820 14.91429603 2.28319372 6.38669015 4.50236394 5.87112505 4.47104826 4.46810747 2.34012976 6.60435323 14.92368977 0.48053928 4.53584905 15.03836553 8.05062614 6.38707706 4.47030426 0.44481393 4.47091523 4.50502142 7.74898726 0.08918822 15.01939216 1.65496112 7.14763637 4.41984561 6.52321317 1.39700888 4.38403791 1.68876362 2.00275946 15.02283500 1.15005361 0.11533402 15.73901106 8.02549345 7.14511643 4.38567752 1.09833419 1.40112733 4.42034073 7.09690586 7.20146474 15.72486941 5.61382347 3.92654478 15.01480178 1.64289979 3.31607832 4.41638326 6.52160991 5.22923867 4.38213895 1.68717173 5.83831121 15.02477195 1.13490799 3.31257728 4.38220480 1.09746147 5.23226897 4.42208242 7.09752304 3.50887533 18.35990907 6.93833279 3.58848490 17.32109242 6.87418261 6.18591877 17.02402674 7.81878680 2.99379860 17.22882503 4.20487834 4.30854441 17.24964671 9.48084795 1.07688993 16.98211897 5.81435222 3.24611736 20.09639111 7.21902660 4.43620859 20.15060969 6.11262721 -------------------------------------------------------------------------------------------------------- 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 810220. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9205. kBytes fftplans : 75476. kBytes grid : 187729. kBytes one-center: 245. kBytes wavefun : 507565. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 25 NGY = 83 NGZ = 35 (NGX = 80 NGY =252 NGZ =108) gives a total of 72625 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 326.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2351 Maximum index for augmentation-charges 4215 (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) : 0.2088235E+04 (-0.1160621E+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 = 21724.11933934 -Hartree energ DENC = -35908.12029143 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.68197163 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00360870 eigenvalues EBANDS = -537.53722529 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2088.23475584 eV energy without entropy = 2088.23114714 energy(sigma->0) = 2088.23355294 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.2229494E+04 (-0.2142033E+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 = 21724.11933934 -Hartree energ DENC = -35908.12029143 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.68197163 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00655954 eigenvalues EBANDS = -2767.03416345 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -141.25923148 eV energy without entropy = -141.26579102 energy(sigma->0) = -141.26141799 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1896 total energy-change (2. order) :-0.3205792E+03 (-0.3169622E+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 = 21724.11933934 -Hartree energ DENC = -35908.12029143 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.68197163 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.00339444 eigenvalues EBANDS = -3087.60336522 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -461.83838722 eV energy without entropy = -461.83499279 energy(sigma->0) = -461.83725574 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1976 total energy-change (2. order) :-0.1352702E+02 (-0.1330228E+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 = 21724.11933934 -Hartree energ DENC = -35908.12029143 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.68197163 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.00603084 eigenvalues EBANDS = -3101.12775209 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -475.36541049 eV energy without entropy = -475.35937965 energy(sigma->0) = -475.36340021 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2096 total energy-change (2. order) :-0.4827161E+00 (-0.4824557E+00) number of electron 325.9999935 magnetization augmentation part 12.3706123 magnetization Broyden mixing: rms(total) = 0.43487E+01 rms(broyden)= 0.43456E+01 rms(prec ) = 0.45575E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21724.11933934 -Hartree energ DENC = -35908.12029143 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.68197163 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.00910973 eigenvalues EBANDS = -3101.60738931 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -475.84812661 eV energy without entropy = -475.83901688 energy(sigma->0) = -475.84509003 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2032 total energy-change (2. order) : 0.1726279E+02 (-0.2393519E+02) number of electron 325.9999900 magnetization augmentation part 7.8932693 magnetization Broyden mixing: rms(total) = 0.41076E+01 rms(broyden)= 0.41057E+01 rms(prec ) = 0.44999E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5405 0.5405 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21724.11933934 -Hartree energ DENC = -36291.88280606 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.13453091 PAW double counting = 19959.39814154 -19291.07969147 entropy T*S EENTRO = 0.04923026 eigenvalues EBANDS = -2721.20595082 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -458.58533209 eV energy without entropy = -458.63456236 energy(sigma->0) = -458.60174218 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1772 total energy-change (2. order) : 0.7264670E+01 (-0.4147051E+01) number of electron 325.9999970 magnetization augmentation part 9.5754402 magnetization Broyden mixing: rms(total) = 0.21643E+01 rms(broyden)= 0.21618E+01 rms(prec ) = 0.23031E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7649 1.1610 0.3688 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21724.11933934 -Hartree energ DENC = -36333.42622289 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.51737343 PAW double counting = 23609.16238779 -22938.78146851 entropy T*S EENTRO = -0.02292233 eigenvalues EBANDS = -2672.77102288 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -451.32066185 eV energy without entropy = -451.29773952 energy(sigma->0) = -451.31302108 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 1832 total energy-change (2. order) : 0.5964083E+01 (-0.1016848E+01) number of electron 325.9999927 magnetization augmentation part 9.0429349 magnetization Broyden mixing: rms(total) = 0.11642E+01 rms(broyden)= 0.11547E+01 rms(prec ) = 0.11834E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8569 1.3283 0.8839 0.3586 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21724.11933934 -Hartree energ DENC = -36374.48309892 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.31660053 PAW double counting = 29099.74583481 -28430.24566685 entropy T*S EENTRO = -0.03087030 eigenvalues EBANDS = -2629.66059130 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.35657848 eV energy without entropy = -445.32570818 energy(sigma->0) = -445.34628838 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 1976 total energy-change (2. order) : 0.6323235E+00 (-0.5628405E+00) number of electron 325.9999942 magnetization augmentation part 9.2537618 magnetization Broyden mixing: rms(total) = 0.60930E+00 rms(broyden)= 0.60767E+00 rms(prec ) = 0.63714E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9602 1.8243 0.3567 0.8299 0.8299 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21724.11933934 -Hartree energ DENC = -36399.87418112 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.89827284 PAW double counting = 31948.00231282 -31278.61682660 entropy T*S EENTRO = -0.04671505 eigenvalues EBANDS = -2606.08833141 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.72425497 eV energy without entropy = -444.67753992 energy(sigma->0) = -444.70868328 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 2152 total energy-change (2. order) : 0.2165434E+00 (-0.1133040E+00) number of electron 325.9999925 magnetization augmentation part 9.0100163 magnetization Broyden mixing: rms(total) = 0.50825E+00 rms(broyden)= 0.50531E+00 rms(prec ) = 0.53206E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1411 2.3422 1.4260 0.9791 0.3506 0.6075 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21724.11933934 -Hartree energ DENC = -36422.26974578 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.60409155 PAW double counting = 34143.92258774 -33474.70530292 entropy T*S EENTRO = 0.00132500 eigenvalues EBANDS = -2586.06188067 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.50771153 eV energy without entropy = -444.50903653 energy(sigma->0) = -444.50815320 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 1896 total energy-change (2. order) :-0.2313888E+00 (-0.4355849E+00) number of electron 325.9999961 magnetization augmentation part 9.6157810 magnetization Broyden mixing: rms(total) = 0.10874E+01 rms(broyden)= 0.10781E+01 rms(prec ) = 0.12010E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9578 2.3105 1.0383 1.0383 0.6482 0.3885 0.3230 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21724.11933934 -Hartree energ DENC = -36441.07592419 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.93694447 PAW double counting = 35050.82485816 -34381.31223156 entropy T*S EENTRO = -0.02983276 eigenvalues EBANDS = -2569.08412799 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.73910033 eV energy without entropy = -444.70926757 energy(sigma->0) = -444.72915607 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 1936 total energy-change (2. order) : 0.4191272E+00 (-0.4921486E+00) number of electron 325.9999927 magnetization augmentation part 9.0174992 magnetization Broyden mixing: rms(total) = 0.31970E+00 rms(broyden)= 0.29812E+00 rms(prec ) = 0.32173E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9845 2.3206 1.6133 0.8097 0.7553 0.7553 0.3646 0.2726 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21724.11933934 -Hartree energ DENC = -36436.53718559 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.19643260 PAW double counting = 35168.68353122 -34499.29809565 entropy T*S EENTRO = -0.01411946 eigenvalues EBANDS = -2573.35174975 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.31997309 eV energy without entropy = -444.30585362 energy(sigma->0) = -444.31526660 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 1936 total energy-change (2. order) :-0.8688769E-01 (-0.2284962E-01) number of electron 325.9999934 magnetization augmentation part 9.1316315 magnetization Broyden mixing: rms(total) = 0.44028E-01 rms(broyden)= 0.43936E-01 rms(prec ) = 0.48429E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0343 2.1915 2.0546 0.8931 0.8931 0.9303 0.6801 0.3627 0.2693 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21724.11933934 -Hartree energ DENC = -36437.06674285 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.10691599 PAW double counting = 35037.71085445 -34368.17394479 entropy T*S EENTRO = -0.02110948 eigenvalues EBANDS = -2572.96404765 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.40686078 eV energy without entropy = -444.38575130 energy(sigma->0) = -444.39982429 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) :-0.1753525E-02 (-0.2251720E-02) number of electron 325.9999934 magnetization augmentation part 9.1551384 magnetization Broyden mixing: rms(total) = 0.26433E-01 rms(broyden)= 0.26336E-01 rms(prec ) = 0.31406E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0624 2.4597 1.9157 1.0271 1.0271 1.0039 0.7469 0.7469 0.3636 0.2709 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21724.11933934 -Hartree energ DENC = -36437.27274225 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.12769389 PAW double counting = 34964.08796672 -34294.50228150 entropy T*S EENTRO = -0.01847430 eigenvalues EBANDS = -2572.83199041 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.40861430 eV energy without entropy = -444.39014000 energy(sigma->0) = -444.40245620 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 1840 total energy-change (2. order) :-0.5357774E-02 (-0.9395261E-03) number of electron 325.9999935 magnetization augmentation part 9.1677863 magnetization Broyden mixing: rms(total) = 0.63061E-01 rms(broyden)= 0.62920E-01 rms(prec ) = 0.70238E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1047 2.4732 2.4732 1.3098 1.0301 0.8883 0.8883 0.6750 0.6750 0.3635 0.2707 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21724.11933934 -Hartree energ DENC = -36438.78571736 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.21737941 PAW double counting = 34954.46444148 -34284.87503665 entropy T*S EENTRO = -0.02024807 eigenvalues EBANDS = -2571.41600444 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.41397208 eV energy without entropy = -444.39372401 energy(sigma->0) = -444.40722272 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 2168 total energy-change (2. order) : 0.1165880E-02 (-0.1922377E-03) number of electron 325.9999934 magnetization augmentation part 9.1501145 magnetization Broyden mixing: rms(total) = 0.22034E-01 rms(broyden)= 0.21717E-01 rms(prec ) = 0.24891E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1456 2.8312 2.5086 1.4565 0.9694 0.9694 0.9768 0.8000 0.8000 0.6558 0.3635 0.2707 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21724.11933934 -Hartree energ DENC = -36439.02318655 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.23765408 PAW double counting = 34910.91720646 -34241.32563664 entropy T*S EENTRO = -0.01895963 eigenvalues EBANDS = -2571.20109748 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.41280620 eV energy without entropy = -444.39384657 energy(sigma->0) = -444.40648632 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 2232 total energy-change (2. order) :-0.2810895E-02 (-0.1226826E-03) number of electron 325.9999934 magnetization augmentation part 9.1397218 magnetization Broyden mixing: rms(total) = 0.96437E-02 rms(broyden)= 0.90588E-02 rms(prec ) = 0.10648E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1688 2.8382 2.5843 1.5775 1.1641 1.1641 0.8990 0.8990 0.8561 0.7222 0.6869 0.3635 0.2707 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21724.11933934 -Hartree energ DENC = -36439.40657609 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.26799200 PAW double counting = 34898.75954069 -34229.16797148 entropy T*S EENTRO = -0.02074051 eigenvalues EBANDS = -2570.84907524 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.41561709 eV energy without entropy = -444.39487658 energy(sigma->0) = -444.40870359 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) :-0.2027577E-02 (-0.5092943E-04) number of electron 325.9999934 magnetization augmentation part 9.1404329 magnetization Broyden mixing: rms(total) = 0.60865E-02 rms(broyden)= 0.60664E-02 rms(prec ) = 0.71875E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2208 3.1914 2.3495 2.1719 1.1654 1.1654 0.9339 0.9339 0.9504 0.9504 0.7497 0.6747 0.3635 0.2707 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21724.11933934 -Hartree energ DENC = -36439.74520898 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.27563147 PAW double counting = 34894.33498392 -34224.74450319 entropy T*S EENTRO = -0.02077763 eigenvalues EBANDS = -2570.51898380 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.41764467 eV energy without entropy = -444.39686704 energy(sigma->0) = -444.41071879 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1896 total energy-change (2. order) :-0.1867270E-02 (-0.2396869E-04) number of electron 325.9999934 magnetization augmentation part 9.1394638 magnetization Broyden mixing: rms(total) = 0.82465E-02 rms(broyden)= 0.82315E-02 rms(prec ) = 0.91162E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2241 3.1448 2.4173 2.3105 1.1623 1.1623 1.2976 0.2707 0.3635 0.8973 0.8973 0.9798 0.7807 0.7807 0.6732 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21724.11933934 -Hartree energ DENC = -36440.09617217 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.28785401 PAW double counting = 34897.69774463 -34228.10946299 entropy T*S EENTRO = -0.02118923 eigenvalues EBANDS = -2570.17949974 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.41951194 eV energy without entropy = -444.39832271 energy(sigma->0) = -444.41244886 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1832 total energy-change (2. order) :-0.1021729E-02 (-0.1173949E-04) number of electron 325.9999934 magnetization augmentation part 9.1411588 magnetization Broyden mixing: rms(total) = 0.45910E-02 rms(broyden)= 0.45835E-02 rms(prec ) = 0.51143E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2497 3.4237 2.4308 2.0688 1.5489 1.5489 0.2707 0.3635 1.0119 1.0119 0.9160 0.9160 0.9064 0.9064 0.7493 0.6718 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21724.11933934 -Hartree energ DENC = -36440.25687062 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.28581412 PAW double counting = 34898.78582321 -34229.19880794 entropy T*S EENTRO = -0.02087565 eigenvalues EBANDS = -2570.01683034 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.42053367 eV energy without entropy = -444.39965802 energy(sigma->0) = -444.41357512 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1736 total energy-change (2. order) :-0.9730570E-03 (-0.1403600E-04) number of electron 325.9999934 magnetization augmentation part 9.1436401 magnetization Broyden mixing: rms(total) = 0.23266E-02 rms(broyden)= 0.22640E-02 rms(prec ) = 0.26525E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3613 4.1877 2.4593 2.4593 1.8901 1.8901 1.1218 1.1218 1.0920 0.9295 0.9295 0.2707 0.3635 0.8211 0.8211 0.7404 0.6826 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21724.11933934 -Hartree energ DENC = -36440.47983401 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.28642955 PAW double counting = 34900.44054470 -34230.85372307 entropy T*S EENTRO = -0.02034314 eigenvalues EBANDS = -2569.79579431 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.42150673 eV energy without entropy = -444.40116358 energy(sigma->0) = -444.41472568 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1832 total energy-change (2. order) :-0.6073358E-03 (-0.1105809E-04) number of electron 325.9999934 magnetization augmentation part 9.1439256 magnetization Broyden mixing: rms(total) = 0.33249E-02 rms(broyden)= 0.33185E-02 rms(prec ) = 0.36766E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4018 5.2996 2.7493 2.4972 1.5273 1.5273 1.3843 0.2707 0.3635 1.0235 1.0235 1.0422 1.0422 0.9159 0.9159 0.7869 0.7869 0.6753 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21724.11933934 -Hartree energ DENC = -36440.67463983 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.28802110 PAW double counting = 34903.36786562 -34233.78135640 entropy T*S EENTRO = -0.02022828 eigenvalues EBANDS = -2569.60298982 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.42211406 eV energy without entropy = -444.40188578 energy(sigma->0) = -444.41537130 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1720 total energy-change (2. order) :-0.1330965E-03 (-0.4098304E-05) number of electron 325.9999934 magnetization augmentation part 9.1434732 magnetization Broyden mixing: rms(total) = 0.19097E-02 rms(broyden)= 0.19052E-02 rms(prec ) = 0.20794E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3904 5.4973 2.7391 2.5097 1.4829 1.4829 1.3192 1.3192 1.0979 1.0979 0.2707 0.3635 0.9222 0.9222 0.8607 0.8607 0.6767 0.8243 0.7806 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21724.11933934 -Hartree energ DENC = -36440.67690418 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.28716221 PAW double counting = 34903.17725274 -34233.58990527 entropy T*S EENTRO = -0.02039980 eigenvalues EBANDS = -2569.60066641 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.42224716 eV energy without entropy = -444.40184736 energy(sigma->0) = -444.41544723 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1192 total energy-change (2. order) :-0.4846342E-04 (-0.1214715E-05) number of electron 325.9999934 magnetization augmentation part 9.1432520 magnetization Broyden mixing: rms(total) = 0.91037E-03 rms(broyden)= 0.90531E-03 rms(prec ) = 0.10090E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4486 6.1378 2.9109 2.5429 1.8345 1.4408 1.4408 1.2189 1.2189 0.2707 0.3635 1.0920 1.0920 0.9269 0.9269 0.9789 0.8435 0.8435 0.7628 0.6770 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21724.11933934 -Hartree energ DENC = -36440.68853586 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.28759302 PAW double counting = 34903.09139286 -34233.50439230 entropy T*S EENTRO = -0.02047794 eigenvalues EBANDS = -2569.58908896 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.42229562 eV energy without entropy = -444.40181768 energy(sigma->0) = -444.41546964 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1232 total energy-change (2. order) :-0.8435391E-04 (-0.1301508E-05) number of electron 325.9999934 magnetization augmentation part 9.1430237 magnetization Broyden mixing: rms(total) = 0.50814E-03 rms(broyden)= 0.50318E-03 rms(prec ) = 0.55175E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4862 6.7704 3.0594 2.5042 1.8212 1.8212 1.8423 1.0467 1.0467 1.1729 1.1729 0.2707 0.3635 0.9301 0.9301 0.9611 0.8764 0.8764 0.6764 0.7912 0.7912 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21724.11933934 -Hartree energ DENC = -36440.70957235 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.28739109 PAW double counting = 34903.68384607 -34234.09676193 entropy T*S EENTRO = -0.02052675 eigenvalues EBANDS = -2569.56796966 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.42237998 eV energy without entropy = -444.40185322 energy(sigma->0) = -444.41553773 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1112 total energy-change (2. order) :-0.4115401E-04 (-0.3293628E-06) number of electron 325.9999934 magnetization augmentation part 9.1428433 magnetization Broyden mixing: rms(total) = 0.38040E-03 rms(broyden)= 0.37642E-03 rms(prec ) = 0.41025E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4972 7.0242 3.3227 2.4614 2.3761 1.5389 1.5389 1.1105 1.1105 0.2707 0.3635 1.2394 1.0247 1.0247 0.9205 0.9205 1.0325 1.0325 0.6769 0.8415 0.8415 0.7688 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21724.11933934 -Hartree energ DENC = -36440.71881536 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.28724509 PAW double counting = 34903.68148289 -34234.09424347 entropy T*S EENTRO = -0.02057126 eigenvalues EBANDS = -2569.55873257 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.42242113 eV energy without entropy = -444.40184987 energy(sigma->0) = -444.41556404 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1016 total energy-change (2. order) :-0.2002323E-04 (-0.1852519E-06) number of electron 325.9999934 magnetization augmentation part 9.1428967 magnetization Broyden mixing: rms(total) = 0.17065E-03 rms(broyden)= 0.17052E-03 rms(prec ) = 0.18718E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4660 7.0377 3.3049 2.4423 2.4423 1.5193 1.5193 1.1451 1.1451 0.2707 0.3635 1.0199 1.0199 1.1399 1.1399 0.9209 0.9209 1.0337 0.8359 0.8359 0.6764 0.7587 0.7587 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21724.11933934 -Hartree energ DENC = -36440.72905551 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.28713639 PAW double counting = 34903.78090417 -34234.19350470 entropy T*S EENTRO = -0.02055314 eigenvalues EBANDS = -2569.54858191 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.42244115 eV energy without entropy = -444.40188801 energy(sigma->0) = -444.41559011 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.4371526E-05 (-0.1560518E-06) number of electron 325.9999934 magnetization augmentation part 9.1428967 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21724.11933934 -Hartree energ DENC = -36440.73436329 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.28711388 PAW double counting = 34903.66996629 -34234.08258173 entropy T*S EENTRO = -0.02051688 eigenvalues EBANDS = -2569.54327734 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.42244552 eV energy without entropy = -444.40192865 energy(sigma->0) = -444.41560657 -------------------------------------------------------------------------------------------------------- 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 -89.5836 2 -89.6323 3 -89.5842 4 -89.5970 5 -89.7237 6 -89.7441 7 -89.4570 8 -89.9278 9 -89.4627 10 -89.9203 11 -90.5386 12 -89.5573 13 -89.5980 14 -89.5589 15 -89.6367 16 -89.7214 17 -89.7225 18 -89.5725 19 -89.9190 20 -89.5756 21 -89.9280 22 -89.5813 23 -89.6392 24 -89.5824 25 -89.5967 26 -89.8701 27 -89.6985 28 -89.4384 29 -89.9293 30 -89.4435 31 -89.9193 32 -89.5602 33 -89.5972 34 -89.5611 35 -89.6423 36 -89.6807 37 -89.8561 38 -89.5999 39 -89.9187 40 -89.6007 41 -89.9276 42 -90.5262 43 -76.5660 44 -76.5932 45 -76.7212 46 -76.7262 47 -76.5222 48 -76.3281 49 -76.7260 50 -76.7226 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3.34657 -0.000924 -0.008773 -0.006534 6.51058 11.60307 0.70164 0.006528 -0.003471 0.005071 6.46995 5.79625 4.78983 0.001233 0.000460 0.000128 0.75933 11.60545 2.09324 -0.003927 -0.009884 -0.003969 0.72291 5.77972 3.40534 0.000912 -0.000289 0.001638 2.64887 16.64164 5.64714 -0.044150 -0.019423 0.058588 6.49666 7.78342 6.11497 0.002091 0.001864 -0.000808 6.50661 9.70201 10.17643 0.002345 0.005637 0.001474 0.75050 7.78599 7.51124 0.001955 0.002395 0.002258 0.75833 9.75942 8.80063 -0.000982 -0.003065 -0.000801 6.51292 13.59765 10.28145 -0.001675 -0.004953 0.014077 0.75651 13.69261 8.91362 -0.002181 -0.006967 0.011846 6.51167 11.74874 6.10330 -0.002443 -0.004783 -0.007661 6.46959 5.77732 10.21649 0.001064 -0.000178 -0.001830 0.75615 11.75456 7.51273 -0.002065 -0.009593 0.006576 0.72246 5.79653 8.83205 0.001385 0.002211 -0.001358 2.66437 7.76563 0.68810 0.000179 0.000732 -0.001306 2.66898 9.74971 4.81753 0.002203 -0.012369 -0.009130 4.58071 7.76448 2.09183 0.001877 0.004871 0.005019 4.58555 9.69587 3.44355 0.001995 0.009508 -0.002646 2.72400 13.64719 4.69056 -0.003558 0.041610 0.026431 4.63981 13.59729 3.32905 -0.003286 -0.001418 0.003535 2.67175 11.59623 0.71145 0.002125 -0.007042 0.006667 2.63964 5.79454 4.78944 0.001574 0.001233 -0.000575 4.59672 11.59896 2.08362 0.006607 -0.004798 -0.008927 4.55486 5.77722 3.40341 0.001496 0.002073 0.001194 2.66681 7.78207 6.11437 -0.000950 -0.002435 -0.000713 2.67046 9.70076 10.17908 -0.000776 0.000667 0.002035 4.58170 7.78576 7.51354 0.001205 -0.003353 -0.001502 4.58824 9.75590 8.80657 0.002206 -0.006973 0.003269 2.66152 13.58775 10.29732 0.010475 -0.000057 0.003764 4.57397 13.64374 8.93926 0.008380 0.027448 -0.021389 2.67459 11.73656 6.11134 0.001293 -0.015563 -0.004872 2.63704 5.77607 10.21748 0.000889 -0.000106 -0.001013 4.59414 11.74025 7.50632 0.001990 -0.007858 0.011012 4.55338 5.79641 8.83331 0.001200 -0.000065 -0.001013 4.62717 16.66132 8.03181 -0.035235 -0.012342 -0.024638 2.78037 15.02053 5.61482 0.001486 -0.009454 -0.029230 0.85380 14.93156 2.30858 -0.003567 -0.003264 0.003550 2.55573 4.49923 5.86909 0.001803 0.003737 -0.000810 0.63838 4.47146 2.34104 0.001397 0.002769 0.001016 2.76610 14.90717 0.49987 -0.002842 -0.001335 0.005119 0.86056 15.10170 8.04547 -0.113781 0.083428 -0.002266 2.55378 4.46847 0.44517 0.001643 0.001274 -0.001595 0.63985 4.50455 7.74819 0.001931 0.001796 0.000983 6.45921 15.08727 5.60892 -0.027341 -0.037160 -0.013631 4.70207 14.91430 2.28319 0.002162 0.001009 0.002620 6.38669 4.50236 5.87113 0.001516 0.001156 -0.001717 4.47105 4.46811 2.34013 0.000836 0.002355 0.001109 6.60435 14.92369 0.48054 -0.002362 0.006854 0.003306 4.53585 15.03837 8.05063 -0.005644 -0.019897 0.020119 6.38708 4.47030 0.44481 0.001071 0.002023 -0.001636 4.47092 4.50502 7.74899 0.001662 0.000378 0.001037 0.08919 15.01939 1.65496 -0.002865 0.009010 -0.001363 7.14764 4.41985 6.52321 0.002497 -0.001810 -0.000323 1.39701 4.38404 1.68876 0.002517 -0.000679 -0.000883 2.00276 15.02284 1.15005 0.001196 0.003715 0.000200 0.11533 15.73901 8.02549 0.067480 -0.069158 0.005617 7.14512 4.38568 1.09833 0.002250 -0.001374 -0.000016 1.40113 4.42034 7.09691 0.002143 -0.001045 -0.000183 7.20146 15.72487 5.61382 0.021444 0.026823 -0.010510 3.92654 15.01480 1.64290 0.000210 0.005846 0.002660 3.31608 4.41638 6.52161 0.002845 0.000132 0.000225 5.22924 4.38214 1.68717 0.002302 -0.000859 -0.000597 5.83831 15.02477 1.13491 0.004353 0.000970 -0.010914 3.31258 4.38220 1.09746 0.002545 -0.000852 0.000501 5.23227 4.42208 7.09752 0.002809 -0.001901 -0.000784 3.50888 18.35991 6.93833 -0.012311 -0.069715 0.006411 3.58848 17.32109 6.87418 0.016686 0.042374 0.001569 6.18592 17.02403 7.81879 0.020858 -0.009708 -0.023265 2.99380 17.22883 4.20488 0.054522 0.009020 -0.049420 4.30854 17.24965 9.48085 -0.011110 -0.008646 0.048558 1.07689 16.98212 5.81435 -0.031063 -0.018160 -0.011519 3.24612 20.09639 7.21903 0.031627 0.003234 -0.032297 4.43621 20.15061 6.11263 0.002531 0.062733 0.005107 ----------------------------------------------------------------------------------- total drift: -0.045583 -0.027732 -0.012256 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -444.4224455242 eV energy without entropy= -444.4019286492 energy(sigma->0) = -444.41560657 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.926 0.057 1.706 2 0.723 0.924 0.061 1.708 3 0.724 0.926 0.057 1.706 4 0.723 0.931 0.062 1.716 5 0.704 0.925 0.163 1.792 6 0.709 0.928 0.151 1.788 7 0.725 0.939 0.059 1.724 8 0.706 0.915 0.148 1.770 9 0.725 0.939 0.059 1.724 10 0.706 0.917 0.148 1.771 11 0.628 0.955 0.485 2.068 12 0.725 0.926 0.057 1.708 13 0.723 0.931 0.062 1.716 14 0.725 0.926 0.057 1.708 15 0.723 0.923 0.060 1.707 16 0.709 0.929 0.151 1.789 17 0.705 0.925 0.163 1.793 18 0.725 0.920 0.056 1.701 19 0.706 0.917 0.148 1.772 20 0.725 0.919 0.055 1.700 21 0.706 0.916 0.148 1.770 22 0.724 0.926 0.057 1.707 23 0.723 0.924 0.061 1.708 24 0.724 0.926 0.057 1.707 25 0.723 0.931 0.062 1.716 26 0.704 0.918 0.164 1.787 27 0.709 0.930 0.152 1.791 28 0.725 0.941 0.060 1.726 29 0.706 0.915 0.148 1.769 30 0.725 0.940 0.059 1.725 31 0.706 0.917 0.148 1.771 32 0.725 0.926 0.057 1.708 33 0.723 0.931 0.062 1.716 34 0.725 0.926 0.057 1.708 35 0.723 0.924 0.060 1.708 36 0.709 0.931 0.152 1.792 37 0.704 0.919 0.165 1.788 38 0.724 0.922 0.056 1.702 39 0.706 0.917 0.148 1.772 40 0.724 0.921 0.056 1.701 41 0.706 0.916 0.148 1.770 42 0.628 0.956 0.486 2.069 43 1.236 2.974 0.005 4.215 44 1.247 2.934 0.009 4.190 45 1.247 2.932 0.009 4.188 46 1.247 2.931 0.009 4.188 47 1.247 2.935 0.009 4.192 48 1.245 2.939 0.010 4.194 49 1.247 2.931 0.009 4.188 50 1.247 2.932 0.009 4.188 51 1.245 2.940 0.010 4.195 52 1.247 2.936 0.009 4.192 53 1.247 2.932 0.009 4.188 54 1.247 2.931 0.009 4.187 55 1.247 2.933 0.009 4.189 56 1.235 2.977 0.005 4.217 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 0.147 0.006 0.000 0.153 64 0.139 0.006 0.000 0.145 65 0.139 0.006 0.000 0.145 66 0.147 0.006 0.000 0.153 67 0.137 0.006 0.000 0.143 68 0.139 0.006 0.000 0.145 69 0.139 0.006 0.000 0.145 70 0.136 0.006 0.000 0.142 71 0.139 0.006 0.000 0.145 72 0.139 0.006 0.000 0.145 73 0.144 0.004 0.000 0.149 74 0.959 2.263 0.008 3.229 75 1.472 3.754 0.005 5.231 76 1.474 3.751 0.006 5.231 77 1.474 3.751 0.006 5.231 78 1.472 3.755 0.005 5.231 79 1.503 3.556 0.004 5.063 80 1.505 3.544 0.004 5.053 -------------------------------------------------- tot 61.82 110.39 5.00 177.22 total amount of memory used by VASP MPI-rank0 810220. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9205. 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): 757.557 User time (sec): 755.678 System time (sec): 1.880 Elapsed time (sec): 757.661 Maximum memory used (kb): 1587604. Average memory used (kb): N/A Minor page faults: 180626 Major page faults: 0 Voluntary context switches: 8222