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 16:45:18 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 27 2.35 6 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 0.849 0.458 0.065- 13 2.34 16 2.36 30 2.36 9 2.37 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 2.37 10 0.094 0.228 0.314- 46 1.69 8 2.36 29 2.36 3 2.38 11 0.345 0.657 0.521- 76 1.60 78 1.62 43 1.62 74 1.69 12 0.848 0.307 0.564- 2 2.36 14 2.37 34 2.37 8 2.39 13 0.849 0.383 0.939- 7 2.34 35 2.36 15 2.36 1 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 2.38 16 0.849 0.537 0.949- 55 1.69 17 2.35 37 2.36 7 2.36 17 0.098 0.541 0.823- 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 2.38 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 0.444- 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 0.356 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 10 2.36 31 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- 13 2.36 34 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 1.62 74 1.69 43 0.364 0.593 0.518- 11 1.62 26 1.66 44 0.111 0.590 0.213- 59 1.01 6 1.69 45 0.333 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 0.113 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 0.517- 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 1.62 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 0.016 0.621 0.740- 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 0.151- 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 0.469 0.684 0.634- 73 1.04 11 1.69 42 1.69 75 0.808 0.672 0.722- 42 1.61 76 0.391 0.680 0.388- 11 1.60 77 0.562 0.681 0.875- 42 1.60 78 0.140 0.671 0.537- 11 1.62 79 0.423 0.793 0.667- 80 1.62 80 0.578 0.795 0.565- 79 1.62 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) 0.847836340 0.306661540 0.063440050 0.848046040 0.385034460 0.444744290 0.097694160 0.306687760 0.193187830 0.097976000 0.382926500 0.318092580 0.853428340 0.540670560 0.434833970 0.103400180 0.537182920 0.308913360 0.849349620 0.458029200 0.064900620 0.844264520 0.228856660 0.441954190 0.099153140 0.458192640 0.193111080 0.094293040 0.228207700 0.314242250 0.345471440 0.657267020 0.521063580 0.847742050 0.307310080 0.564257590 0.849065920 0.383027360 0.938964790 0.097842040 0.307385440 0.693077400 0.098938270 0.385296120 0.812099730 0.849489380 0.536844020 0.948666480 0.098439660 0.540591090 0.822583680 0.849745240 0.463894980 0.563060360 0.844211040 0.228109890 0.942717660 0.098649300 0.464120720 0.693316240 0.094226290 0.228868440 0.815007510 0.347637120 0.306614330 0.063459520 0.348355810 0.384898040 0.444440730 0.597739270 0.306555400 0.192981220 0.598437310 0.382768990 0.317781140 0.355622550 0.539031250 0.433066940 0.605186900 0.536916500 0.307342890 0.348722010 0.457873500 0.065562060 0.344418750 0.228769170 0.441908590 0.599620920 0.457939360 0.192426210 0.594355720 0.228099040 0.314042480 0.347922860 0.307217700 0.564254960 0.348462840 0.383019840 0.939224910 0.597843110 0.307400090 0.693274500 0.598741870 0.385223890 0.812627890 0.347167100 0.536540620 0.949967190 0.596611010 0.538913400 0.824594950 0.349078600 0.463469570 0.563838610 0.344068750 0.228060880 0.942804630 0.599586020 0.463647960 0.692708460 0.594129990 0.228861590 0.815139490 0.604382270 0.658009060 0.741026910 0.363949860 0.593363220 0.518010870 0.111428180 0.589538270 0.212960940 0.333424760 0.177637420 0.541585270 0.083232050 0.176554210 0.216018720 0.360946390 0.588579210 0.046095370 0.112611070 0.596404730 0.742078080 0.333187290 0.176435870 0.041094710 0.083423490 0.177862280 0.714965010 0.842771840 0.595754230 0.517402430 0.613575090 0.588817150 0.210528300 0.833374610 0.177782560 0.541781840 0.583402150 0.176410630 0.215911480 0.861935530 0.589164030 0.044405940 0.591548990 0.594005690 0.742733990 0.833429900 0.176507590 0.041070550 0.583355280 0.177884150 0.715027660 0.011693900 0.593053470 0.152631550 0.932665180 0.174518800 0.601960380 0.182243420 0.173096070 0.155850250 0.261323960 0.593139150 0.106036720 0.015835730 0.621462590 0.740205490 0.932339760 0.173159670 0.101380360 0.182766030 0.174533810 0.654873040 0.939857840 0.620849220 0.518293640 0.512443550 0.592829570 0.151427380 0.432638120 0.174366550 0.601803530 0.682333190 0.173005990 0.155652370 0.761964810 0.593202600 0.104716590 0.432218480 0.173015880 0.101269450 0.682710810 0.174608050 0.654915770 0.458173760 0.724837940 0.640071980 0.469285430 0.684074500 0.633770900 0.807765390 0.672221630 0.721546040 0.391237110 0.680071190 0.387717760 0.562061620 0.681125780 0.874770090 0.140316310 0.670691780 0.537250160 0.423117490 0.793416250 0.666561860 0.578101490 0.795457370 0.565165330 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) 0.84783634 0.30666154 0.06344005 0.84804604 0.38503446 0.44474429 0.09769416 0.30668776 0.19318783 0.09797600 0.38292650 0.31809258 0.85342834 0.54067056 0.43483397 0.10340018 0.53718292 0.30891336 0.84934962 0.45802920 0.06490062 0.84426452 0.22885666 0.44195419 0.09915314 0.45819264 0.19311108 0.09429304 0.22820770 0.31424225 0.34547144 0.65726702 0.52106358 0.84774205 0.30731008 0.56425759 0.84906592 0.38302736 0.93896479 0.09784204 0.30738544 0.69307740 0.09893827 0.38529612 0.81209973 0.84948938 0.53684402 0.94866648 0.09843966 0.54059109 0.82258368 0.84974524 0.46389498 0.56306036 0.84421104 0.22810989 0.94271766 0.09864930 0.46412072 0.69331624 0.09422629 0.22886844 0.81500751 0.34763712 0.30661433 0.06345952 0.34835581 0.38489804 0.44444073 0.59773927 0.30655540 0.19298122 0.59843731 0.38276899 0.31778114 0.35562255 0.53903125 0.43306694 0.60518690 0.53691650 0.30734289 0.34872201 0.45787350 0.06556206 0.34441875 0.22876917 0.44190859 0.59962092 0.45793936 0.19242621 0.59435572 0.22809904 0.31404248 0.34792286 0.30721770 0.56425496 0.34846284 0.38301984 0.93922491 0.59784311 0.30740009 0.69327450 0.59874187 0.38522389 0.81262789 0.34716710 0.53654062 0.94996719 0.59661101 0.53891340 0.82459495 0.34907860 0.46346957 0.56383861 0.34406875 0.22806088 0.94280463 0.59958602 0.46364796 0.69270846 0.59412999 0.22886159 0.81513949 0.60438227 0.65800906 0.74102691 0.36394986 0.59336322 0.51801087 0.11142818 0.58953827 0.21296094 0.33342476 0.17763742 0.54158527 0.08323205 0.17655421 0.21601872 0.36094639 0.58857921 0.04609537 0.11261107 0.59640473 0.74207808 0.33318729 0.17643587 0.04109471 0.08342349 0.17786228 0.71496501 0.84277184 0.59575423 0.51740243 0.61357509 0.58881715 0.21052830 0.83337461 0.17778256 0.54178184 0.58340215 0.17641063 0.21591148 0.86193553 0.58916403 0.04440594 0.59154899 0.59400569 0.74273399 0.83342990 0.17650759 0.04107055 0.58335528 0.17788415 0.71502766 0.01169390 0.59305347 0.15263155 0.93266518 0.17451880 0.60196038 0.18224342 0.17309607 0.15585025 0.26132396 0.59313915 0.10603672 0.01583573 0.62146259 0.74020549 0.93233976 0.17315967 0.10138036 0.18276603 0.17453381 0.65487304 0.93985784 0.62084922 0.51829364 0.51244355 0.59282957 0.15142738 0.43263812 0.17436655 0.60180353 0.68233319 0.17300599 0.15565237 0.76196481 0.59320260 0.10471659 0.43221848 0.17301588 0.10126945 0.68271081 0.17460805 0.65491577 0.45817376 0.72483794 0.64007198 0.46928543 0.68407450 0.63377090 0.80776539 0.67222163 0.72154604 0.39123711 0.68007119 0.38771776 0.56206162 0.68112578 0.87477009 0.14031631 0.67069178 0.53725016 0.42311749 0.79341625 0.66656186 0.57810149 0.79545737 0.56516533 position of ions in cartesian coordinates (Angst): 6.49705466 7.76657149 0.68751632 6.49866161 9.75145974 4.81980950 0.74864012 7.76723555 2.09362674 0.75079989 9.69807312 3.44725199 6.53990671 13.69313074 4.71240879 0.79236592 13.60480207 3.34777440 6.50865107 11.60013913 0.70334489 6.46968344 5.79606954 4.78957247 0.75982043 11.60427844 2.09279498 0.72257699 5.77963385 3.40552497 2.64738219 16.64607600 5.64690149 6.49633210 7.78299655 6.11500621 6.50647705 9.70062752 10.17580556 0.74977334 7.78490513 7.51105998 0.75817386 9.75808659 8.80093592 6.50972207 13.59621902 10.28094530 0.75435296 13.69111806 8.91455321 6.51168275 11.74869704 6.10203152 6.46927362 5.77715670 10.21647639 0.75595945 11.75441418 7.51364836 0.72206548 5.79636789 8.83244829 2.66397801 7.76537584 0.68772732 2.66948541 9.74800474 4.81651975 4.58053580 7.76388337 2.09138766 4.58588495 9.69408399 3.44387684 2.72517116 13.65161324 4.69325903 4.63760773 13.59805466 3.33075481 2.67229163 11.59619584 0.71051309 2.63931532 5.79385375 4.78907829 4.59495507 11.59786382 2.08537287 4.55460732 5.77688191 3.40336001 2.66616767 7.78065691 6.11497771 2.67030559 9.70043707 10.17862455 4.58133154 7.78527616 7.51319601 4.58821882 9.75625728 8.80665973 2.66037620 13.58853505 10.29504143 4.57188983 13.64862855 8.93634987 2.67502422 11.73792302 6.11046561 2.63663324 5.77591546 10.21741890 4.59468763 11.74244096 7.50706169 4.55287753 5.79619440 8.83387859 4.63144177 16.66486906 8.03070129 2.78898417 15.02763558 5.61381848 0.85388529 14.93076413 2.30791308 2.55506728 4.49888083 5.86930038 0.63781552 4.47144723 2.34105103 2.76596828 14.90647479 0.49954751 0.86294989 15.10466547 8.04209309 2.55324752 4.46845013 0.44535406 0.63928255 4.50457568 7.74826170 6.45824489 15.08819078 5.60722466 4.70188727 14.91250090 2.28154992 6.38623297 4.50255667 5.87143066 4.47066902 4.46781090 2.33988885 6.60509816 14.92128606 0.48123872 4.53309907 15.04390691 8.04920136 6.38665667 4.47026653 0.44509223 4.47030985 4.50512956 7.74894066 0.08961153 15.01979079 1.65410779 7.14710654 4.41989803 6.52360115 1.39654955 4.38386569 1.68898968 2.00255164 15.02196074 1.14914750 0.12135078 15.73928585 8.02179935 7.14461281 4.38547643 1.09868532 1.40055436 4.42027818 7.09702940 7.20222461 15.72375152 5.61688293 3.92690617 15.01412026 1.64105789 3.31534918 4.41604212 6.52190132 5.22878747 4.38158430 1.68684520 5.83901254 15.02356769 1.13484091 3.31213343 4.38183478 1.09748336 5.23168121 4.42215840 7.09749248 3.51103134 18.35739064 6.93662647 3.59618118 17.32500760 6.86834002 6.18998696 17.02481945 7.81958204 2.99808910 17.22361897 4.20179817 4.30713440 17.25032773 9.48011091 1.07525792 16.98607416 5.82231967 3.24239164 20.09421863 7.22370418 4.43004953 20.14591244 6.12484362 -------------------------------------------------------------------------------------------------------- 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 810227. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9212. 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 2356 Maximum index for augmentation-charges 4213 (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) : 0.2088422E+04 (-0.1160626E+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 = 21721.73312928 -Hartree energ DENC = -35905.52663096 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.69726925 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00339044 eigenvalues EBANDS = -537.57214071 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2088.42237018 eV energy without entropy = 2088.41897974 energy(sigma->0) = 2088.42124004 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.2229646E+04 (-0.2142163E+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 = 21721.73312928 -Hartree energ DENC = -35905.52663096 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.69726925 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00661175 eigenvalues EBANDS = -2767.22134151 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -141.22360931 eV energy without entropy = -141.23022106 energy(sigma->0) = -141.22581323 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1896 total energy-change (2. order) :-0.3206510E+03 (-0.3171190E+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 = 21721.73312928 -Hartree energ DENC = -35905.52663096 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.69726925 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.00070858 eigenvalues EBANDS = -3087.86504965 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -461.87463778 eV energy without entropy = -461.87392920 energy(sigma->0) = -461.87440159 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1976 total energy-change (2. order) :-0.1341075E+02 (-0.1320258E+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 = 21721.73312928 -Hartree energ DENC = -35905.52663096 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.69726925 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.00577812 eigenvalues EBANDS = -3101.27072871 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -475.28538638 eV energy without entropy = -475.27960826 energy(sigma->0) = -475.28346034 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2088 total energy-change (2. order) :-0.4886870E+00 (-0.4881448E+00) number of electron 325.9999972 magnetization augmentation part 12.3810664 magnetization Broyden mixing: rms(total) = 0.43528E+01 rms(broyden)= 0.43497E+01 rms(prec ) = 0.45627E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21721.73312928 -Hartree energ DENC = -35905.52663096 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.69726925 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.00376593 eigenvalues EBANDS = -3101.76142788 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -475.77407335 eV energy without entropy = -475.77030742 energy(sigma->0) = -475.77281804 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2056 total energy-change (2. order) : 0.1671677E+02 (-0.2430859E+02) number of electron 325.9999924 magnetization augmentation part 7.8877027 magnetization Broyden mixing: rms(total) = 0.41086E+01 rms(broyden)= 0.41066E+01 rms(prec ) = 0.45017E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5407 0.5407 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21721.73312928 -Hartree energ DENC = -36289.47753986 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.18978836 PAW double counting = 19956.44016387 -19288.14177240 entropy T*S EENTRO = 0.05184817 eigenvalues EBANDS = -2721.73479561 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -459.05730400 eV energy without entropy = -459.10915217 energy(sigma->0) = -459.07458672 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.1063474E+02 (-0.4258958E+01) number of electron 325.9999976 magnetization augmentation part 9.2166509 magnetization Broyden mixing: rms(total) = 0.18469E+01 rms(broyden)= 0.18437E+01 rms(prec ) = 0.19077E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7766 1.1327 0.4204 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21721.73312928 -Hartree energ DENC = -36330.75448913 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.55831081 PAW double counting = 23607.34421738 -22936.96541255 entropy T*S EENTRO = -0.01717109 eigenvalues EBANDS = -2670.20302577 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -448.42256687 eV energy without entropy = -448.40539578 energy(sigma->0) = -448.41684317 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 1764 total energy-change (2. order) : 0.2497577E+01 (-0.6958775E+00) number of electron 325.9999985 magnetization augmentation part 9.5228217 magnetization Broyden mixing: rms(total) = 0.11529E+01 rms(broyden)= 0.11525E+01 rms(prec ) = 0.12540E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1076 0.4774 0.8617 1.9839 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21721.73312928 -Hartree energ DENC = -36374.38510220 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.74610917 PAW double counting = 28917.60699763 -28247.76240439 entropy T*S EENTRO = -0.02267431 eigenvalues EBANDS = -2627.72291942 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.92499004 eV energy without entropy = -445.90231573 energy(sigma->0) = -445.91743194 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 2040 total energy-change (2. order) :-0.7410715E-01 (-0.1688121E+01) number of electron 325.9999940 magnetization augmentation part 8.9222617 magnetization Broyden mixing: rms(total) = 0.91424E+00 rms(broyden)= 0.90780E+00 rms(prec ) = 0.94843E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9722 2.0941 0.9504 0.4222 0.4222 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21721.73312928 -Hartree energ DENC = -36417.28402870 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.31189224 PAW double counting = 34547.09341585 -33878.41816106 entropy T*S EENTRO = 0.00402597 eigenvalues EBANDS = -2590.32124498 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.99909719 eV energy without entropy = -446.00312316 energy(sigma->0) = -446.00043918 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 1880 total energy-change (2. order) : 0.3704464E+00 (-0.1464842E+00) number of electron 325.9999941 magnetization augmentation part 8.8776549 magnetization Broyden mixing: rms(total) = 0.80358E+00 rms(broyden)= 0.80333E+00 rms(prec ) = 0.84505E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0010 1.8457 0.4944 0.9609 0.8520 0.8520 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21721.73312928 -Hartree energ DENC = -36420.31229436 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.87254288 PAW double counting = 35082.53399848 -34413.71143767 entropy T*S EENTRO = 0.00382534 eigenvalues EBANDS = -2587.63028899 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.62865083 eV energy without entropy = -445.63247618 energy(sigma->0) = -445.62992595 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.9020413E+00 (-0.9563471E-01) number of electron 325.9999943 magnetization augmentation part 8.9673144 magnetization Broyden mixing: rms(total) = 0.51169E+00 rms(broyden)= 0.51153E+00 rms(prec ) = 0.54844E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1275 1.8575 1.8575 1.1843 0.8222 0.5219 0.5219 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21721.73312928 -Hartree energ DENC = -36412.62612549 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.09863703 PAW double counting = 34256.59149858 -33587.07465736 entropy T*S EENTRO = 0.00325334 eigenvalues EBANDS = -2594.33421914 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.72660955 eV energy without entropy = -444.72986290 energy(sigma->0) = -444.72769400 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.2441833E-01 (-0.4961868E+00) number of electron 325.9999994 magnetization augmentation part 9.6477417 magnetization Broyden mixing: rms(total) = 0.11304E+01 rms(broyden)= 0.11206E+01 rms(prec ) = 0.12370E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0044 2.3439 1.1368 1.1368 0.7969 0.7969 0.4747 0.3446 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21721.73312928 -Hartree energ DENC = -36419.85851275 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.14508062 PAW double counting = 34125.23592258 -33455.33687517 entropy T*S EENTRO = -0.03419794 eigenvalues EBANDS = -2587.46861204 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.70219122 eV energy without entropy = -444.66799328 energy(sigma->0) = -444.69079191 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 1936 total energy-change (2. order) : 0.2386373E+00 (-0.7938379E+00) number of electron 325.9999944 magnetization augmentation part 9.0090075 magnetization Broyden mixing: rms(total) = 0.37153E+00 rms(broyden)= 0.35084E+00 rms(prec ) = 0.38948E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9338 2.3833 1.2140 1.2140 0.7188 0.7188 0.4841 0.4841 0.2530 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21721.73312928 -Hartree energ DENC = -36420.62718511 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.03041734 PAW double counting = 34743.04884571 -34073.41886743 entropy T*S EENTRO = 0.01518662 eigenvalues EBANDS = -2587.12695458 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.46355397 eV energy without entropy = -444.47874058 energy(sigma->0) = -444.46861617 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 1832 total energy-change (2. order) : 0.8401036E-02 (-0.7553297E-02) number of electron 325.9999946 magnetization augmentation part 9.0138751 magnetization Broyden mixing: rms(total) = 0.29011E+00 rms(broyden)= 0.28941E+00 rms(prec ) = 0.32389E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9726 2.3991 1.2097 1.2097 0.9309 0.9309 0.6403 0.6403 0.4659 0.3267 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21721.73312928 -Hartree energ DENC = -36423.36721962 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.99270057 PAW double counting = 34750.31916718 -34080.67428797 entropy T*S EENTRO = 0.00295706 eigenvalues EBANDS = -2584.34347364 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.45515293 eV energy without entropy = -444.45810999 energy(sigma->0) = -444.45613862 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 1928 total energy-change (2. order) : 0.7023944E-01 (-0.1505125E-01) number of electron 325.9999956 magnetization augmentation part 9.1495872 magnetization Broyden mixing: rms(total) = 0.48659E-01 rms(broyden)= 0.40749E-01 rms(prec ) = 0.44837E-01 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9854 2.4046 1.3533 1.3533 1.0311 1.0311 0.6595 0.6595 0.5732 0.4540 0.3345 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21721.73312928 -Hartree energ DENC = -36428.04191087 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.03095039 PAW double counting = 34777.48135101 -34107.82336603 entropy T*S EENTRO = -0.02400665 eigenvalues EBANDS = -2579.62293482 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.38491349 eV energy without entropy = -444.36090684 energy(sigma->0) = -444.37691128 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) :-0.2173140E-01 (-0.9993694E-03) number of electron 325.9999955 magnetization augmentation part 9.1434500 magnetization Broyden mixing: rms(total) = 0.37974E-01 rms(broyden)= 0.37900E-01 rms(prec ) = 0.41606E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0391 2.5463 1.5965 1.5965 1.0688 1.0688 0.7775 0.7775 0.6022 0.6022 0.4625 0.3315 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21721.73312928 -Hartree energ DENC = -36429.56188316 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.07568801 PAW double counting = 34811.47243873 -34141.83200744 entropy T*S EENTRO = -0.02511514 eigenvalues EBANDS = -2578.15076938 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.40664490 eV energy without entropy = -444.38152976 energy(sigma->0) = -444.39827318 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 1960 total energy-change (2. order) :-0.5148713E-02 (-0.9421104E-03) number of electron 325.9999957 magnetization augmentation part 9.1597919 magnetization Broyden mixing: rms(total) = 0.38916E-01 rms(broyden)= 0.38315E-01 rms(prec ) = 0.41972E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1039 2.5652 2.5652 1.3751 1.3751 0.9599 0.9599 0.7495 0.7495 0.5771 0.5771 0.4610 0.3328 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21721.73312928 -Hartree energ DENC = -36434.46532229 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.22721327 PAW double counting = 34905.64073466 -34236.04162434 entropy T*S EENTRO = -0.01884181 eigenvalues EBANDS = -2573.36895658 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.41179361 eV energy without entropy = -444.39295180 energy(sigma->0) = -444.40551301 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 1960 total energy-change (2. order) :-0.7265969E-02 (-0.2704622E-03) number of electron 325.9999959 magnetization augmentation part 9.1781504 magnetization Broyden mixing: rms(total) = 0.80956E-01 rms(broyden)= 0.80708E-01 rms(prec ) = 0.89761E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0790 2.6705 2.3765 1.2443 1.2443 1.1507 1.1507 0.7671 0.7671 0.7061 0.5780 0.5780 0.4622 0.3322 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21721.73312928 -Hartree energ DENC = -36437.04561055 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.25404253 PAW double counting = 34901.18300506 -34231.58804191 entropy T*S EENTRO = -0.02155940 eigenvalues EBANDS = -2570.81589880 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.41905958 eV energy without entropy = -444.39750018 energy(sigma->0) = -444.41187311 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) : 0.5765509E-02 (-0.1150926E-03) number of electron 325.9999957 magnetization augmentation part 9.1594529 magnetization Broyden mixing: rms(total) = 0.34734E-01 rms(broyden)= 0.34562E-01 rms(prec ) = 0.38886E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1099 2.6420 2.6420 1.2335 1.2335 1.1401 1.1401 1.0440 1.0440 0.7135 0.7135 0.5994 0.5994 0.4618 0.3323 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21721.73312928 -Hartree energ DENC = -36437.49954562 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.28474260 PAW double counting = 34912.18632970 -34242.60088454 entropy T*S EENTRO = -0.01870476 eigenvalues EBANDS = -2570.38023493 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.41329407 eV energy without entropy = -444.39458931 energy(sigma->0) = -444.40705915 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1928 total energy-change (2. order) :-0.2697044E-02 (-0.3143954E-04) number of electron 325.9999957 magnetization augmentation part 9.1607956 magnetization Broyden mixing: rms(total) = 0.37483E-01 rms(broyden)= 0.37482E-01 rms(prec ) = 0.42135E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1705 2.6977 2.6977 1.5685 1.5685 1.5431 1.1387 1.1387 0.8616 0.8616 0.7506 0.7506 0.5926 0.5926 0.4619 0.3323 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21721.73312928 -Hartree energ DENC = -36438.08232395 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.29153668 PAW double counting = 34906.33090097 -34236.74571742 entropy T*S EENTRO = -0.01876321 eigenvalues EBANDS = -2569.80662766 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.41599111 eV energy without entropy = -444.39722790 energy(sigma->0) = -444.40973671 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1976 total energy-change (2. order) :-0.3569268E-03 (-0.5494242E-04) number of electron 325.9999956 magnetization augmentation part 9.1482160 magnetization Broyden mixing: rms(total) = 0.94768E-02 rms(broyden)= 0.89540E-02 rms(prec ) = 0.10270E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1408 2.7972 2.4434 1.7351 1.7351 1.3040 1.3040 0.8964 0.8964 0.9176 0.7277 0.7277 0.7905 0.5916 0.5916 0.4619 0.3323 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21721.73312928 -Hartree energ DENC = -36438.72054619 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.30905489 PAW double counting = 34898.82773892 -34229.24214345 entropy T*S EENTRO = -0.02013923 eigenvalues EBANDS = -2569.18531647 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.41634804 eV energy without entropy = -444.39620881 energy(sigma->0) = -444.40963496 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1832 total energy-change (2. order) :-0.1170465E-02 (-0.1366681E-04) number of electron 325.9999956 magnetization augmentation part 9.1464632 magnetization Broyden mixing: rms(total) = 0.59972E-02 rms(broyden)= 0.59198E-02 rms(prec ) = 0.68162E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1638 3.0131 2.4873 1.8357 1.8357 1.2345 1.2345 1.0054 1.0054 1.1069 0.8003 0.8003 0.7250 0.7250 0.5911 0.5911 0.3323 0.4619 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21721.73312928 -Hartree energ DENC = -36438.72029744 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.30877596 PAW double counting = 34897.84766683 -34228.26070070 entropy T*S EENTRO = -0.02046517 eigenvalues EBANDS = -2569.18750147 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.41751851 eV energy without entropy = -444.39705333 energy(sigma->0) = -444.41069678 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) :-0.6725965E-03 (-0.1007460E-04) number of electron 325.9999956 magnetization augmentation part 9.1453923 magnetization Broyden mixing: rms(total) = 0.36481E-02 rms(broyden)= 0.36198E-02 rms(prec ) = 0.42242E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1492 2.8198 2.3974 1.8993 1.8993 1.1578 1.1578 1.1076 1.1076 1.1889 0.8719 0.8719 0.7377 0.7377 0.7529 0.5922 0.5922 0.4619 0.3323 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21721.73312928 -Hartree energ DENC = -36438.93240771 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.30864354 PAW double counting = 34894.17316467 -34224.58601267 entropy T*S EENTRO = -0.02072636 eigenvalues EBANDS = -2568.97585605 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.41819110 eV energy without entropy = -444.39746474 energy(sigma->0) = -444.41128231 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1840 total energy-change (2. order) :-0.4908436E-03 (-0.5840758E-05) number of electron 325.9999956 magnetization augmentation part 9.1424046 magnetization Broyden mixing: rms(total) = 0.49871E-02 rms(broyden)= 0.49020E-02 rms(prec ) = 0.54807E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2393 2.8960 2.8960 2.2680 1.8923 1.8923 1.1957 1.1957 1.0478 1.0478 1.0891 1.0891 0.7305 0.7305 0.7993 0.7993 0.5917 0.5917 0.4619 0.3323 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21721.73312928 -Hartree energ DENC = -36439.02684460 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.30697653 PAW double counting = 34891.02348774 -34221.43500238 entropy T*S EENTRO = -0.02157881 eigenvalues EBANDS = -2568.88072391 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.41868195 eV energy without entropy = -444.39710314 energy(sigma->0) = -444.41148901 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1680 total energy-change (2. order) :-0.5884609E-03 (-0.8852026E-05) number of electron 325.9999956 magnetization augmentation part 9.1434568 magnetization Broyden mixing: rms(total) = 0.27251E-02 rms(broyden)= 0.27248E-02 rms(prec ) = 0.30407E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3287 4.9440 2.6944 2.3270 2.0489 2.0489 1.1856 1.1856 1.0786 1.0786 0.9998 0.9998 0.3323 0.9619 0.7300 0.7300 0.4619 0.5917 0.5917 0.7913 0.7913 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21721.73312928 -Hartree energ DENC = -36439.46776918 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.30813599 PAW double counting = 34890.48519500 -34220.89547444 entropy T*S EENTRO = -0.02145305 eigenvalues EBANDS = -2568.44290821 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.41927041 eV energy without entropy = -444.39781735 energy(sigma->0) = -444.41211939 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1496 total energy-change (2. order) :-0.1561010E-03 (-0.3287956E-05) number of electron 325.9999956 magnetization augmentation part 9.1436900 magnetization Broyden mixing: rms(total) = 0.25204E-02 rms(broyden)= 0.25201E-02 rms(prec ) = 0.27698E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3445 5.2475 2.6349 2.6349 2.0813 2.0813 1.2856 1.2856 1.0855 1.0855 1.0314 1.0314 0.3323 0.7286 0.7286 0.4619 0.5916 0.5916 0.9308 0.8304 0.8304 0.7240 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21721.73312928 -Hartree energ DENC = -36439.70381989 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.31164826 PAW double counting = 34892.26723234 -34222.67833071 entropy T*S EENTRO = -0.02139801 eigenvalues EBANDS = -2568.20976198 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.41942651 eV energy without entropy = -444.39802850 energy(sigma->0) = -444.41229384 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1072 total energy-change (2. order) :-0.3943154E-04 (-0.4384169E-06) number of electron 325.9999956 magnetization augmentation part 9.1440634 magnetization Broyden mixing: rms(total) = 0.14655E-02 rms(broyden)= 0.14619E-02 rms(prec ) = 0.16152E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3998 6.3178 2.5385 2.5385 2.1320 2.1320 1.3648 1.3648 1.1334 1.1334 1.0808 1.0808 1.1877 0.3323 0.4619 0.7306 0.7306 0.5917 0.5917 0.8956 0.8956 0.7810 0.7810 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21721.73312928 -Hartree energ DENC = -36439.74774127 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.31185130 PAW double counting = 34892.58105899 -34222.99199493 entropy T*S EENTRO = -0.02129860 eigenvalues EBANDS = -2568.16634491 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.41946594 eV energy without entropy = -444.39816734 energy(sigma->0) = -444.41236641 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 1160 total energy-change (2. order) :-0.3798017E-04 (-0.5809029E-06) number of electron 325.9999956 magnetization augmentation part 9.1445478 magnetization Broyden mixing: rms(total) = 0.37035E-03 rms(broyden)= 0.34457E-03 rms(prec ) = 0.38747E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4033 6.4719 2.5598 2.5598 2.0862 2.0862 1.7570 1.3121 1.3121 1.0877 1.0877 1.0905 1.0905 0.3323 0.4619 0.7302 0.7302 0.5917 0.5917 0.9753 0.9036 0.9036 0.7769 0.7769 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21721.73312928 -Hartree energ DENC = -36439.80381541 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.31177570 PAW double counting = 34892.61746476 -34223.02833015 entropy T*S EENTRO = -0.02116933 eigenvalues EBANDS = -2568.11043298 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.41950392 eV energy without entropy = -444.39833459 energy(sigma->0) = -444.41244748 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 960 total energy-change (2. order) :-0.1798583E-04 (-0.1887500E-06) number of electron 325.9999956 magnetization augmentation part 9.1445274 magnetization Broyden mixing: rms(total) = 0.28591E-03 rms(broyden)= 0.28421E-03 rms(prec ) = 0.31135E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4433 6.9499 2.6502 2.6502 2.3065 2.3065 1.6054 1.4257 1.4257 1.1361 1.1361 1.0750 1.0750 1.1143 1.1143 0.3323 0.7301 0.7301 0.4619 0.5917 0.5917 0.8349 0.8349 0.7801 0.7801 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21721.73312928 -Hartree energ DENC = -36439.82336284 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.31187247 PAW double counting = 34893.21571148 -34223.62673551 entropy T*S EENTRO = -0.02115628 eigenvalues EBANDS = -2568.09085472 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.41952190 eV energy without entropy = -444.39836562 energy(sigma->0) = -444.41246981 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 1040 total energy-change (2. order) :-0.1621320E-04 (-0.2489442E-06) number of electron 325.9999956 magnetization augmentation part 9.1446092 magnetization Broyden mixing: rms(total) = 0.28950E-03 rms(broyden)= 0.28637E-03 rms(prec ) = 0.31008E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4229 7.0376 2.7734 2.3949 2.3949 2.4491 1.1410 1.1410 1.2540 1.2540 1.3778 1.3778 1.0680 1.0680 1.2111 0.3323 0.4619 0.5917 0.5917 0.7301 0.7301 0.8882 0.8882 0.7847 0.7847 0.8468 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21721.73312928 -Hartree energ DENC = -36439.85434059 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.31212657 PAW double counting = 34893.79926551 -34224.21043631 entropy T*S EENTRO = -0.02111686 eigenvalues EBANDS = -2568.06003992 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.41953812 eV energy without entropy = -444.39842126 energy(sigma->0) = -444.41249917 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.4627465E-05 (-0.7133640E-07) number of electron 325.9999956 magnetization augmentation part 9.1446092 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21721.73312928 -Hartree energ DENC = -36439.85664189 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.31186733 PAW double counting = 34893.63814031 -34224.04924232 entropy T*S EENTRO = -0.02110754 eigenvalues EBANDS = -2568.05756211 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.41954275 eV energy without entropy = -444.39843520 energy(sigma->0) = -444.41250690 -------------------------------------------------------------------------------------------------------- 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 -89.5730 2 -89.6231 3 -89.5741 4 -89.5866 5 -89.7135 6 -89.7369 7 -89.4497 8 -89.9186 9 -89.4548 10 -89.9110 11 -90.5412 12 -89.5477 13 -89.5877 14 -89.5496 15 -89.6278 16 -89.7160 17 -89.7187 18 -89.5616 19 -89.9094 20 -89.5671 21 -89.9190 22 -89.5717 23 -89.6310 24 -89.5725 25 -89.5859 26 -89.8649 27 -89.6891 28 -89.4289 29 -89.9206 30 -89.4338 31 -89.9106 32 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-------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 19.161 26.738 0.001 0.001 0.000 0.003 0.002 0.000 26.738 37.315 0.002 0.002 0.000 0.004 0.003 0.000 0.001 0.002 4.291 -0.000 -0.000 8.001 -0.001 -0.000 0.001 0.002 -0.000 4.291 -0.000 -0.001 8.001 -0.000 0.000 0.000 -0.000 -0.000 4.291 -0.000 -0.000 8.001 0.003 0.004 8.001 -0.001 -0.000 14.930 -0.001 -0.000 0.002 0.003 -0.001 8.001 -0.000 -0.001 14.930 -0.000 0.000 0.000 -0.000 -0.000 8.001 -0.000 -0.000 14.930 total augmentation occupancy for first ion, spin component: 1 5.545 -2.071 0.000 0.020 -0.002 0.003 -0.005 0.001 -2.071 0.886 -0.016 -0.027 0.001 0.002 0.005 -0.001 0.000 -0.016 2.982 0.003 0.010 -0.667 0.003 -0.003 0.020 -0.027 0.003 2.901 0.005 0.004 -0.651 -0.001 -0.002 0.001 0.010 0.005 2.878 -0.003 -0.001 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----------------------------------------------------------------------------------- 6.49705 7.76657 0.68752 0.001451 0.000904 -0.001962 6.49866 9.75146 4.81981 0.001806 0.002942 0.006393 0.74864 7.76724 2.09363 0.001226 0.002702 0.004099 0.75080 9.69807 3.44725 0.000234 0.007922 -0.002249 6.53991 13.69313 4.71241 0.005956 0.012858 0.015988 0.79237 13.60480 3.34777 -0.022110 -0.007441 -0.021469 6.50865 11.60014 0.70334 0.007196 0.012451 -0.008435 6.46968 5.79607 4.78957 0.000410 -0.001589 0.004079 0.75982 11.60428 2.09279 -0.004072 0.004914 0.003815 0.72258 5.77963 3.40552 0.000954 -0.001687 -0.003059 2.64738 16.64608 5.64690 0.025737 -0.012115 0.070789 6.49633 7.78300 6.11501 0.000380 0.002336 -0.002998 6.50648 9.70063 10.17581 0.000350 0.008741 0.006748 0.74977 7.78491 7.51106 0.002719 0.005589 0.004186 0.75817 9.75809 8.80094 0.000759 0.004826 -0.008913 6.50972 13.59622 10.28095 0.006694 -0.003269 0.022075 0.75435 13.69112 8.91455 0.006225 0.116674 -0.067613 6.51168 11.74870 6.10203 -0.000757 -0.002658 0.004935 6.46927 5.77716 10.21648 0.000411 -0.001711 0.003259 0.75596 11.75441 7.51365 -0.000306 -0.018140 -0.014024 0.72207 5.79637 8.83245 0.000620 -0.000742 -0.005172 2.66398 7.76538 0.68773 0.001940 0.000977 0.001136 2.66949 9.74800 4.81652 -0.004604 0.005533 0.009788 4.58054 7.76388 2.09139 -0.000555 0.002523 0.004593 4.58588 9.69408 3.44388 -0.001662 0.010676 -0.005010 2.72517 13.65161 4.69326 -0.007506 0.043652 0.031869 4.63761 13.59805 3.33075 0.022025 -0.009176 -0.025477 2.67229 11.59620 0.71051 -0.004556 -0.001039 0.004175 2.63932 5.79385 4.78908 0.000656 0.001854 0.005439 4.59496 11.59786 2.08537 0.010663 0.004240 -0.009677 4.55461 5.77688 3.40336 -0.000194 -0.003075 -0.002553 2.66617 7.78066 6.11498 0.001852 0.007644 -0.006576 2.67031 9.70044 10.17862 0.000132 0.000892 0.004742 4.58133 7.78528 7.51320 0.002059 0.003613 0.004591 4.58822 9.75626 8.80666 -0.000641 -0.005906 -0.005021 2.66038 13.58854 10.29504 0.016593 -0.005910 0.021402 4.57189 13.64863 8.93635 0.015584 0.012274 -0.007359 2.67502 11.73792 6.11047 -0.000609 -0.026110 0.006278 2.63663 5.77592 10.21742 0.000772 -0.001454 0.003019 4.59469 11.74244 7.50706 -0.003228 -0.017553 -0.004673 4.55288 5.79619 8.83388 0.001576 -0.000452 -0.006264 4.63144 16.66487 8.03070 -0.102937 0.017441 -0.048099 2.78898 15.02764 5.61382 -0.041005 -0.093975 -0.029224 0.85389 14.93076 2.30791 0.006714 0.001146 0.011372 2.55507 4.49888 5.86930 0.001415 0.002431 -0.003345 0.63782 4.47145 2.34105 0.000793 0.000424 0.002762 2.76597 14.90647 0.49955 0.000611 -0.001035 -0.008535 0.86295 15.10467 8.04209 0.035191 -0.183468 0.079645 2.55325 4.46845 0.44535 0.000695 0.000027 -0.003087 0.63928 4.50458 7.74826 0.001318 -0.000043 0.003000 6.45824 15.08819 5.60722 -0.023712 -0.030708 -0.009572 4.70189 14.91250 2.28155 0.005567 0.002125 0.014406 6.38623 4.50256 5.87143 0.000709 -0.000532 -0.003362 4.47067 4.46781 2.33989 0.000155 0.000766 0.003379 6.60510 14.92129 0.48124 0.000138 0.009048 -0.009194 4.53310 15.04391 8.04920 0.009754 -0.075222 0.022847 6.38666 4.47027 0.44509 0.000250 -0.000239 -0.003492 4.47031 4.50513 7.74894 0.001149 0.000183 0.003447 0.08961 15.01979 1.65411 -0.006499 -0.002165 0.001752 7.14711 4.41990 6.52360 0.002777 -0.000376 -0.000468 1.39655 4.38387 1.68899 0.002846 0.000207 -0.001870 2.00255 15.02196 1.14915 -0.005844 0.005392 0.009829 0.12135 15.73929 8.02180 -0.091387 0.058767 0.010038 7.14461 4.38548 1.09869 0.002893 0.000277 0.000070 1.40055 4.42028 7.09703 0.002698 -0.000364 -0.000889 7.20222 15.72375 5.61688 0.014813 0.019955 -0.011844 3.92691 15.01412 1.64106 -0.007356 0.002324 0.001954 3.31535 4.41604 6.52190 0.003323 0.001464 0.000080 5.22879 4.38158 1.68685 0.002536 0.001283 0.000034 5.83901 15.02357 1.13484 -0.003484 -0.000502 -0.001753 3.31213 4.38183 1.09748 0.002748 0.000753 0.001016 5.23168 4.42216 7.09749 0.002960 -0.000512 -0.000523 3.51103 18.35739 6.93663 -0.015505 0.102025 0.017451 3.59618 17.32501 6.86834 0.007278 -0.124038 0.016214 6.18999 17.02482 7.81958 0.035202 0.003184 -0.016996 2.99809 17.22362 4.20180 0.004547 0.043125 -0.041426 4.30713 17.25033 9.48011 0.003599 0.003646 0.032358 1.07526 16.98607 5.82232 0.023957 -0.017814 -0.046610 3.24239 20.09422 7.22370 -0.018739 0.021805 0.013923 4.43005 20.14591 6.12484 0.053652 0.076489 -0.040182 ----------------------------------------------------------------------------------- total drift: -0.033578 -0.037151 -0.024568 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -444.4195427456 eV energy without entropy= -444.3984352034 energy(sigma->0) = -444.41250690 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.707 2 0.723 0.924 0.061 1.708 3 0.724 0.926 0.057 1.707 4 0.723 0.931 0.062 1.717 5 0.705 0.925 0.162 1.792 6 0.709 0.928 0.150 1.787 7 0.725 0.939 0.059 1.723 8 0.706 0.916 0.148 1.770 9 0.725 0.938 0.059 1.723 10 0.706 0.917 0.148 1.772 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 0.928 0.151 1.788 17 0.705 0.923 0.160 1.788 18 0.725 0.919 0.055 1.700 19 0.706 0.917 0.148 1.772 20 0.725 0.919 0.055 1.699 21 0.706 0.916 0.148 1.770 22 0.724 0.926 0.057 1.707 23 0.723 0.924 0.060 1.708 24 0.724 0.926 0.057 1.707 25 0.723 0.931 0.062 1.717 26 0.704 0.918 0.164 1.786 27 0.709 0.930 0.152 1.791 28 0.725 0.941 0.059 1.726 29 0.706 0.915 0.148 1.770 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 1.707 36 0.709 0.931 0.152 1.792 37 0.704 0.919 0.165 1.788 38 0.724 0.921 0.056 1.701 39 0.706 0.918 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 0.487 2.070 43 1.236 2.975 0.005 4.216 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 2.936 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 4.190 56 1.235 2.978 0.005 4.218 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 0.148 0.006 0.000 0.154 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 0.143 71 0.139 0.006 0.000 0.145 72 0.139 0.006 0.000 0.145 73 0.146 0.004 0.000 0.150 74 0.959 2.265 0.008 3.231 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 5.230 78 1.472 3.754 0.005 5.231 79 1.504 3.556 0.004 5.063 80 1.505 3.545 0.004 5.054 -------------------------------------------------- tot 61.82 110.39 5.00 177.22 total amount of memory used by VASP MPI-rank0 810227. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9212. 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): 802.503 User time (sec): 800.707 System time (sec): 1.796 Elapsed time (sec): 802.756 Maximum memory used (kb): 1581996. Average memory used (kb): N/A Minor page faults: 187440 Major page faults: 0 Voluntary context switches: 10403