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 22:57:36 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 6 2.36 28 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 0.345 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 34 2.37 14 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 13 2.36 33 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 0.823- 48 1.66 16 2.35 36 2.36 20 2.39 18 0.850 0.464 0.563- 2 2.37 20 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 0.064- 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 2 2.36 24 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 0.606 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 0.345 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 0.348 0.536 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 0.463 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 0.603 0.658 0.741- 77 1.60 75 1.62 56 1.62 74 1.69 43 0.362 0.593 0.518- 11 1.62 26 1.66 44 0.111 0.590 0.213- 59 1.01 6 1.69 45 0.334 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 0.111 0.596 0.743- 63 0.98 17 1.66 49 0.333 0.176 0.041- 71 1.00 39 1.69 50 0.084 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 0.834 0.178 0.542- 60 1.01 8 1.69 54 0.584 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 0.834 0.177 0.041- 64 1.00 19 1.69 58 0.584 0.178 0.715- 72 1.01 41 1.69 59 0.012 0.593 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 0.014 0.621 0.741- 48 0.98 64 0.933 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 0.457 0.725 0.641- 74 1.04 74 0.468 0.684 0.635- 73 1.04 11 1.69 42 1.69 75 0.807 0.672 0.721- 42 1.62 76 0.391 0.680 0.388- 11 1.60 77 0.562 0.681 0.875- 42 1.60 78 0.139 0.670 0.536- 11 1.62 79 0.425 0.794 0.665- 80 1.62 80 0.580 0.796 0.563- 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) 0.847966010 0.306735190 0.063430540 0.847996550 0.385088620 0.444785410 0.097778090 0.306750900 0.193309540 0.097853880 0.383014900 0.318128840 0.853474180 0.540654130 0.435066970 0.102956460 0.537082160 0.308670530 0.849917970 0.458163460 0.064741640 0.844396480 0.228885180 0.441994230 0.099024700 0.458180230 0.193101720 0.094418000 0.228226920 0.314251390 0.344750840 0.657000440 0.521161310 0.847927470 0.307362260 0.564262830 0.849188750 0.383156460 0.939040490 0.098082390 0.307485250 0.693143800 0.098969940 0.385361500 0.812104060 0.850140810 0.536909980 0.948969180 0.098860250 0.540650980 0.822743360 0.849667140 0.463863950 0.563150690 0.844354880 0.228143400 0.942673110 0.098646370 0.464082150 0.693301310 0.094382250 0.228907850 0.814930600 0.347739300 0.306639880 0.063519290 0.348316210 0.384900720 0.444359610 0.597854200 0.306653710 0.193126000 0.598452300 0.382954180 0.317701310 0.355252110 0.538841560 0.432846220 0.605504380 0.536880920 0.307219920 0.348714610 0.457830900 0.065821330 0.344541780 0.228830460 0.441939580 0.600170110 0.457995200 0.192039990 0.594475360 0.228151070 0.314086790 0.348055770 0.307286400 0.564173700 0.348475480 0.383046630 0.939311140 0.597974590 0.307403020 0.693260740 0.598808980 0.385140860 0.812730450 0.347754980 0.536490720 0.950328450 0.597318910 0.538648190 0.824947080 0.349023340 0.463283920 0.563879260 0.344223110 0.228083840 0.942784840 0.599530890 0.463453730 0.692779920 0.594280560 0.228876940 0.815052510 0.603255190 0.657733900 0.741464740 0.362166280 0.593073250 0.517962470 0.111221480 0.589562300 0.213093570 0.333656620 0.177689170 0.541560230 0.083434420 0.176580010 0.216009370 0.360993890 0.588617500 0.046262880 0.111140780 0.596406560 0.742691950 0.333395260 0.176449880 0.041049440 0.083631890 0.177883180 0.714947210 0.842940450 0.595659640 0.517654840 0.613655070 0.588949510 0.210854850 0.833553940 0.177778280 0.541719620 0.583551960 0.176461940 0.215956590 0.861835390 0.589382540 0.044289700 0.591822980 0.593706640 0.743072910 0.833592790 0.176533090 0.041011800 0.583574120 0.177875930 0.715025920 0.011536120 0.593125980 0.152751770 0.932856350 0.174503010 0.601873510 0.182415590 0.173111280 0.155814590 0.261364630 0.593231590 0.106198370 0.014254850 0.621381450 0.740884940 0.932513110 0.173168520 0.101304280 0.182967210 0.174537870 0.654856360 0.939631980 0.621006240 0.517595500 0.512430840 0.592947120 0.151825660 0.432890970 0.174396800 0.601746930 0.682489740 0.173046760 0.155713640 0.761810270 0.593324170 0.104571990 0.432388020 0.173042610 0.101258760 0.682923740 0.174590280 0.654915180 0.457094810 0.724657110 0.640552470 0.467559200 0.683750690 0.634559370 0.806583930 0.672061130 0.720944770 0.391474240 0.680279150 0.388351520 0.562101280 0.680859610 0.875425480 0.139275450 0.670236030 0.535941330 0.425154800 0.793573070 0.664934560 0.579682710 0.796161780 0.562732540 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) 0.84796601 0.30673519 0.06343054 0.84799655 0.38508862 0.44478541 0.09777809 0.30675090 0.19330954 0.09785388 0.38301490 0.31812884 0.85347418 0.54065413 0.43506697 0.10295646 0.53708216 0.30867053 0.84991797 0.45816346 0.06474164 0.84439648 0.22888518 0.44199423 0.09902470 0.45818023 0.19310172 0.09441800 0.22822692 0.31425139 0.34475084 0.65700044 0.52116131 0.84792747 0.30736226 0.56426283 0.84918875 0.38315646 0.93904049 0.09808239 0.30748525 0.69314380 0.09896994 0.38536150 0.81210406 0.85014081 0.53690998 0.94896918 0.09886025 0.54065098 0.82274336 0.84966714 0.46386395 0.56315069 0.84435488 0.22814340 0.94267311 0.09864637 0.46408215 0.69330131 0.09438225 0.22890785 0.81493060 0.34773930 0.30663988 0.06351929 0.34831621 0.38490072 0.44435961 0.59785420 0.30665371 0.19312600 0.59845230 0.38295418 0.31770131 0.35525211 0.53884156 0.43284622 0.60550438 0.53688092 0.30721992 0.34871461 0.45783090 0.06582133 0.34454178 0.22883046 0.44193958 0.60017011 0.45799520 0.19203999 0.59447536 0.22815107 0.31408679 0.34805577 0.30728640 0.56417370 0.34847548 0.38304663 0.93931114 0.59797459 0.30740302 0.69326074 0.59880898 0.38514086 0.81273045 0.34775498 0.53649072 0.95032845 0.59731891 0.53864819 0.82494708 0.34902334 0.46328392 0.56387926 0.34422311 0.22808384 0.94278484 0.59953089 0.46345373 0.69277992 0.59428056 0.22887694 0.81505251 0.60325519 0.65773390 0.74146474 0.36216628 0.59307325 0.51796247 0.11122148 0.58956230 0.21309357 0.33365662 0.17768917 0.54156023 0.08343442 0.17658001 0.21600937 0.36099389 0.58861750 0.04626288 0.11114078 0.59640656 0.74269195 0.33339526 0.17644988 0.04104944 0.08363189 0.17788318 0.71494721 0.84294045 0.59565964 0.51765484 0.61365507 0.58894951 0.21085485 0.83355394 0.17777828 0.54171962 0.58355196 0.17646194 0.21595659 0.86183539 0.58938254 0.04428970 0.59182298 0.59370664 0.74307291 0.83359279 0.17653309 0.04101180 0.58357412 0.17787593 0.71502592 0.01153612 0.59312598 0.15275177 0.93285635 0.17450301 0.60187351 0.18241559 0.17311128 0.15581459 0.26136463 0.59323159 0.10619837 0.01425485 0.62138145 0.74088494 0.93251311 0.17316852 0.10130428 0.18296721 0.17453787 0.65485636 0.93963198 0.62100624 0.51759550 0.51243084 0.59294712 0.15182566 0.43289097 0.17439680 0.60174693 0.68248974 0.17304676 0.15571364 0.76181027 0.59332417 0.10457199 0.43238802 0.17304261 0.10125876 0.68292374 0.17459028 0.65491518 0.45709481 0.72465711 0.64055247 0.46755920 0.68375069 0.63455937 0.80658393 0.67206113 0.72094477 0.39147424 0.68027915 0.38835152 0.56210128 0.68085961 0.87542548 0.13927545 0.67023603 0.53594133 0.42515480 0.79357307 0.66493456 0.57968271 0.79616178 0.56273254 position of ions in cartesian coordinates (Angst): 6.49804833 7.76843677 0.68741325 6.49828236 9.75283141 4.82025513 0.74928328 7.76883464 2.09494575 0.74986407 9.70031196 3.44764495 6.54025799 13.69271463 4.71493387 0.78896565 13.60225020 3.34514279 6.51300640 11.60353942 0.70162199 6.47069467 5.79679185 4.79000639 0.75883618 11.60396414 2.09269355 0.72353458 5.78012062 3.40562402 2.64186016 16.63932454 5.64796062 6.49775300 7.78431807 6.11506300 6.50741831 9.70389714 10.17662594 0.75161516 7.78743294 7.51177958 0.75841655 9.75974242 8.80098285 6.51471404 13.59788954 10.28422574 0.75757598 13.69263485 8.91628371 6.51108426 11.74791117 6.10301045 6.47037588 5.77800538 10.21599359 0.75593700 11.75343735 7.51348655 0.72326062 5.79736599 8.83161479 2.66476103 7.76602293 0.68837506 2.66918195 9.74807261 4.81564063 4.58141652 7.76637319 2.09295667 4.58599982 9.69877415 3.44301170 2.72233244 13.64680912 4.69086703 4.64004061 13.59715356 3.32942215 2.67223493 11.59511694 0.71332287 2.64025811 5.79540600 4.78941413 4.59916357 11.59927803 2.08118730 4.55552413 5.77819963 3.40384021 2.66718617 7.78239682 6.11409707 2.67040245 9.70111556 10.17955905 4.58233908 7.78535037 7.51304689 4.58873309 9.75415445 8.80777120 2.66488119 13.58727127 10.29895650 4.57731454 13.64191179 8.94016599 2.67460076 11.73322121 6.11090615 2.63781611 5.77649695 10.21720444 4.59426516 11.73752186 7.50783612 4.55403136 5.79658316 8.83293596 4.62280485 16.65790030 8.03544617 2.77531642 15.02029174 5.61329396 0.85230132 14.93137272 2.30935042 2.55684404 4.50019146 5.86902902 0.63936630 4.47210065 2.34094971 2.76633228 14.90744453 0.50136286 0.85168291 15.10471182 8.04874576 2.55484122 4.46880495 0.44486345 0.64087954 4.50510499 7.74806880 6.45953696 15.08579517 5.60996009 4.70250017 14.91585308 2.28508883 6.38760720 4.50244827 5.87075637 4.47181702 4.46911038 2.34037771 6.60433078 14.92682008 0.47997899 4.53519868 15.03633311 8.05287432 6.38790491 4.47091234 0.44445554 4.47198684 4.50492138 7.74892180 0.08840244 15.02162719 1.65541065 7.14857150 4.41949813 6.52265971 1.39786891 4.38425090 1.68860322 2.00286330 15.02430189 1.15089935 0.10923634 15.73723088 8.02916272 7.14594121 4.38570057 1.09786082 1.40209603 4.42038100 7.09684864 7.20049383 15.72772824 5.60931701 3.92680877 15.01709735 1.64537415 3.31728679 4.41680824 6.52128793 5.22998713 4.38261685 1.68750920 5.83782828 15.02664659 1.13327384 3.31343264 4.38251175 1.09736751 5.23331291 4.42170835 7.09748608 3.50276324 18.35281090 6.94183366 3.58295291 17.31680673 6.87688488 6.18093331 17.02075459 7.81306592 2.99990625 17.22888581 4.20866639 4.30743832 17.24358665 9.48721354 1.06728170 16.97453174 5.80813554 3.25800375 20.09819029 7.20606871 4.44216658 20.16375247 6.09847885 -------------------------------------------------------------------------------------------------------- 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 810224. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9209. kBytes fftplans : 75476. kBytes grid : 187729. kBytes one-center: 245. kBytes wavefun : 507565. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 25 NGY = 83 NGZ = 35 (NGX = 80 NGY =252 NGZ =108) gives a total of 72625 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 326.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2354 Maximum index for augmentation-charges 4216 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.138 Maximum number of real-space cells 4x 2x 3 Maximum number of reciprocal cells 2x 5x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 1704 total energy-change (2. order) : 0.2088327E+04 (-0.1160638E+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 = 21732.05946177 -Hartree energ DENC = -35915.77498383 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.69559584 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00343137 eigenvalues EBANDS = -537.74389124 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2088.32696679 eV energy without entropy = 2088.32353543 energy(sigma->0) = 2088.32582300 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.2229593E+04 (-0.2142144E+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 = 21732.05946177 -Hartree energ DENC = -35915.77498383 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.69559584 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00660081 eigenvalues EBANDS = -2767.33997085 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -141.26594338 eV energy without entropy = -141.27254419 energy(sigma->0) = -141.26814365 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1896 total energy-change (2. order) :-0.3204879E+03 (-0.3168647E+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 = 21732.05946177 -Hartree energ DENC = -35915.77498383 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.69559584 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.00286667 eigenvalues EBANDS = -3087.81842476 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -461.75386477 eV energy without entropy = -461.75099810 energy(sigma->0) = -461.75290921 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1944 total energy-change (2. order) :-0.1353274E+02 (-0.1330828E+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 = 21732.05946177 -Hartree energ DENC = -35915.77498383 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.69559584 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.00323945 eigenvalues EBANDS = -3101.35078732 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -475.28660011 eV energy without entropy = -475.28336066 energy(sigma->0) = -475.28552029 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2128 total energy-change (2. order) :-0.5401370E+00 (-0.5397407E+00) number of electron 325.9999849 magnetization augmentation part 12.3780643 magnetization Broyden mixing: rms(total) = 0.43518E+01 rms(broyden)= 0.43487E+01 rms(prec ) = 0.45614E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21732.05946177 -Hartree energ DENC = -35915.77498383 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.69559584 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.00491734 eigenvalues EBANDS = -3101.88924642 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -475.82673709 eV energy without entropy = -475.82181975 energy(sigma->0) = -475.82509798 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.1689150E+02 (-0.2419502E+02) number of electron 325.9999847 magnetization augmentation part 7.8894904 magnetization Broyden mixing: rms(total) = 0.41129E+01 rms(broyden)= 0.41109E+01 rms(prec ) = 0.45056E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5400 0.5400 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21732.05946177 -Hartree energ DENC = -36299.43621950 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.18131668 PAW double counting = 19958.73870160 -19290.43751095 entropy T*S EENTRO = 0.05171286 eigenvalues EBANDS = -2721.97457255 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -458.93523588 eV energy without entropy = -458.98694874 energy(sigma->0) = -458.95247350 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1756 total energy-change (2. order) : 0.9071360E+01 (-0.4162961E+01) number of electron 325.9999884 magnetization augmentation part 9.3993728 magnetization Broyden mixing: rms(total) = 0.19780E+01 rms(broyden)= 0.19756E+01 rms(prec ) = 0.20747E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7731 1.1537 0.3925 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21732.05946177 -Hartree energ DENC = -36341.05051811 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.54976633 PAW double counting = 23605.74722104 -22935.37379286 entropy T*S EENTRO = -0.02949586 eigenvalues EBANDS = -2671.64839208 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -449.86387557 eV energy without entropy = -449.83437971 energy(sigma->0) = -449.85404362 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 1784 total energy-change (2. order) : 0.4439824E+01 (-0.8358860E+00) number of electron 325.9999882 magnetization augmentation part 9.5134248 magnetization Broyden mixing: rms(total) = 0.11324E+01 rms(broyden)= 0.11322E+01 rms(prec ) = 0.12317E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1226 0.4302 0.9326 2.0051 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21732.05946177 -Hartree energ DENC = -36383.64611442 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.07436694 PAW double counting = 29040.65320140 -28371.01266818 entropy T*S EENTRO = -0.01280635 eigenvalues EBANDS = -2628.42136714 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.42405178 eV energy without entropy = -445.41124543 energy(sigma->0) = -445.41978299 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 2128 total energy-change (2. order) :-0.1158527E+01 (-0.2507787E+01) number of electron 325.9999870 magnetization augmentation part 8.8929462 magnetization Broyden mixing: rms(total) = 0.99574E+00 rms(broyden)= 0.98791E+00 rms(prec ) = 0.10352E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9171 2.0076 0.9614 0.4035 0.2957 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21732.05946177 -Hartree energ DENC = -36419.61427525 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.54654771 PAW double counting = 34741.74343266 -34073.19520964 entropy T*S EENTRO = 0.02675101 eigenvalues EBANDS = -2599.03116107 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.58257860 eV energy without entropy = -446.60932961 energy(sigma->0) = -446.59149560 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.5226428E+00 (-0.1486330E+00) number of electron 325.9999871 magnetization augmentation part 8.8557766 magnetization Broyden mixing: rms(total) = 0.89824E+00 rms(broyden)= 0.89799E+00 rms(prec ) = 0.94568E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9692 1.7704 0.9745 0.4390 0.8310 0.8310 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21732.05946177 -Hartree energ DENC = -36419.77664288 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.67446547 PAW double counting = 34867.81843739 -34199.07639505 entropy T*S EENTRO = 0.02946335 eigenvalues EBANDS = -2598.67060000 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.05993575 eV energy without entropy = -446.08939910 energy(sigma->0) = -446.06975687 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 2008 total energy-change (2. order) : 0.1152703E+01 (-0.1802354E+00) number of electron 325.9999872 magnetization augmentation part 8.9665257 magnetization Broyden mixing: rms(total) = 0.57795E+00 rms(broyden)= 0.57764E+00 rms(prec ) = 0.61563E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0876 1.6881 1.6881 1.2811 0.8873 0.4472 0.5341 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21732.05946177 -Hartree energ DENC = -36413.94204847 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.80494833 PAW double counting = 33991.63404654 -33322.15915095 entropy T*S EENTRO = 0.00327552 eigenvalues EBANDS = -2603.18963953 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.90723258 eV energy without entropy = -444.91050810 energy(sigma->0) = -444.90832442 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 2040 total energy-change (2. order) : 0.8694643E-01 (-0.6192735E+00) number of electron 325.9999884 magnetization augmentation part 9.7114433 magnetization Broyden mixing: rms(total) = 0.12712E+01 rms(broyden)= 0.12608E+01 rms(prec ) = 0.13919E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9930 2.3500 1.0886 1.0886 0.8265 0.8265 0.4251 0.3455 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21732.05946177 -Hartree energ DENC = -36423.39460784 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.79287195 PAW double counting = 33860.25097172 -33190.31422681 entropy T*S EENTRO = -0.00830123 eigenvalues EBANDS = -2594.08832991 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.82028615 eV energy without entropy = -444.81198492 energy(sigma->0) = -444.81751907 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) : 0.2893365E+00 (-0.1107215E+01) number of electron 325.9999874 magnetization augmentation part 9.0117842 magnetization Broyden mixing: rms(total) = 0.38418E+00 rms(broyden)= 0.36035E+00 rms(prec ) = 0.39927E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9187 2.3774 1.1393 1.1393 0.7461 0.7461 0.4631 0.4966 0.2421 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21732.05946177 -Hartree energ DENC = -36424.58076535 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.98975619 PAW double counting = 34710.15438295 -34040.53162833 entropy T*S EENTRO = 0.00406324 eigenvalues EBANDS = -2593.50809435 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.53094967 eV energy without entropy = -444.53501292 energy(sigma->0) = -444.53230409 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 1864 total energy-change (2. order) :-0.4287452E-02 (-0.1230529E-01) number of electron 325.9999874 magnetization augmentation part 8.9906092 magnetization Broyden mixing: rms(total) = 0.34892E+00 rms(broyden)= 0.34783E+00 rms(prec ) = 0.38836E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9372 2.3424 1.1662 1.1662 0.8128 0.8128 0.6918 0.6918 0.4215 0.3291 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21732.05946177 -Hartree energ DENC = -36427.22917306 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.93445871 PAW double counting = 34713.71726527 -34044.08330232 entropy T*S EENTRO = 0.02090341 eigenvalues EBANDS = -2590.83672511 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.53523712 eV energy without entropy = -444.55614053 energy(sigma->0) = -444.54220493 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 1992 total energy-change (2. order) : 0.1358013E+00 (-0.2312511E-02) number of electron 325.9999876 magnetization augmentation part 9.0854092 magnetization Broyden mixing: rms(total) = 0.14713E+00 rms(broyden)= 0.14640E+00 rms(prec ) = 0.16438E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0297 2.3805 1.6172 1.6172 0.9289 0.9289 0.7435 0.7435 0.5912 0.4276 0.3188 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21732.05946177 -Hartree energ DENC = -36431.38487067 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.93674666 PAW double counting = 34697.52680242 -34027.85431366 entropy T*S EENTRO = -0.02665617 eigenvalues EBANDS = -2586.53848036 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.39943579 eV energy without entropy = -444.37277963 energy(sigma->0) = -444.39055041 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1872 total energy-change (2. order) :-0.2641288E-02 (-0.1402588E-02) number of electron 325.9999876 magnetization augmentation part 9.1278938 magnetization Broyden mixing: rms(total) = 0.70434E-01 rms(broyden)= 0.69403E-01 rms(prec ) = 0.76584E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0831 2.5841 1.7994 1.7994 0.9995 0.9995 0.7406 0.7406 0.7525 0.7525 0.4271 0.3190 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21732.05946177 -Hartree energ DENC = -36436.30679058 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.04277319 PAW double counting = 34777.52193709 -34107.87714869 entropy T*S EENTRO = -0.02779272 eigenvalues EBANDS = -2581.69639135 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.40207708 eV energy without entropy = -444.37428436 energy(sigma->0) = -444.39281284 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.1409921E-01 (-0.6921471E-02) number of electron 325.9999877 magnetization augmentation part 9.1684121 magnetization Broyden mixing: rms(total) = 0.57852E-01 rms(broyden)= 0.56149E-01 rms(prec ) = 0.61568E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1163 2.5144 2.1863 1.5841 1.5841 0.9582 0.9582 0.7823 0.7823 0.6496 0.6496 0.4270 0.3193 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21732.05946177 -Hartree energ DENC = -36442.88616880 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.21305383 PAW double counting = 34878.95164656 -34209.33907632 entropy T*S EENTRO = -0.01900698 eigenvalues EBANDS = -2575.27796056 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.41617629 eV energy without entropy = -444.39716932 energy(sigma->0) = -444.40984063 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 1928 total energy-change (2. order) :-0.5322328E-02 (-0.3911555E-03) number of electron 325.9999877 magnetization augmentation part 9.1589413 magnetization Broyden mixing: rms(total) = 0.33785E-01 rms(broyden)= 0.33776E-01 rms(prec ) = 0.37266E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0752 2.6248 1.9590 1.5584 1.5584 1.0271 1.0271 0.7887 0.7887 0.6298 0.6298 0.6391 0.4270 0.3192 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21732.05946177 -Hartree energ DENC = -36444.40759209 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.23923587 PAW double counting = 34888.91888091 -34219.31729326 entropy T*S EENTRO = -0.01887971 eigenvalues EBANDS = -2573.77718633 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.42149862 eV energy without entropy = -444.40261892 energy(sigma->0) = -444.41520539 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1880 total energy-change (2. order) : 0.1411289E-03 (-0.1120570E-03) number of electron 325.9999877 magnetization augmentation part 9.1523152 magnetization Broyden mixing: rms(total) = 0.18601E-01 rms(broyden)= 0.18568E-01 rms(prec ) = 0.20805E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1214 2.5304 1.9900 1.4195 1.4195 1.5395 1.0854 1.0854 1.0705 0.7497 0.7497 0.6565 0.6565 0.4270 0.3192 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21732.05946177 -Hartree energ DENC = -36445.18359871 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.26695570 PAW double counting = 34904.46004013 -34234.86933471 entropy T*S EENTRO = -0.01946045 eigenvalues EBANDS = -2573.01729543 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.42135749 eV energy without entropy = -444.40189705 energy(sigma->0) = -444.41487068 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1896 total energy-change (2. order) :-0.1110960E-02 (-0.4582659E-04) number of electron 325.9999877 magnetization augmentation part 9.1486597 magnetization Broyden mixing: rms(total) = 0.98356E-02 rms(broyden)= 0.97919E-02 rms(prec ) = 0.11340E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1552 2.4969 2.2885 1.6107 1.6107 1.5128 1.5128 0.9615 0.8819 0.8819 0.7604 0.7604 0.6516 0.6516 0.4270 0.3192 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21732.05946177 -Hartree energ DENC = -36446.25267346 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.28748817 PAW double counting = 34908.64613113 -34239.05811076 entropy T*S EENTRO = -0.01990626 eigenvalues EBANDS = -2571.96673326 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.42246845 eV energy without entropy = -444.40256220 energy(sigma->0) = -444.41583304 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) :-0.9217293E-03 (-0.1573069E-04) number of electron 325.9999877 magnetization augmentation part 9.1469419 magnetization Broyden mixing: rms(total) = 0.74128E-02 rms(broyden)= 0.73905E-02 rms(prec ) = 0.83642E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2091 3.2274 2.5040 1.8619 1.8619 1.2273 1.2273 0.9373 0.9373 0.9909 0.9909 0.7545 0.7545 0.6623 0.6623 0.4270 0.3192 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21732.05946177 -Hartree energ DENC = -36446.89275067 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.29630535 PAW double counting = 34904.48423678 -34234.89667497 entropy T*S EENTRO = -0.02023774 eigenvalues EBANDS = -2571.33560491 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.42339018 eV energy without entropy = -444.40315244 energy(sigma->0) = -444.41664427 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 2000 total energy-change (2. order) :-0.8819371E-03 (-0.2207593E-04) number of electron 325.9999877 magnetization augmentation part 9.1489098 magnetization Broyden mixing: rms(total) = 0.10689E-01 rms(broyden)= 0.10685E-01 rms(prec ) = 0.11878E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1659 2.9524 2.2347 1.8019 1.8019 1.4267 1.1409 1.1409 1.0702 1.0702 0.7585 0.7585 0.7987 0.7987 0.6598 0.6598 0.4270 0.3192 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21732.05946177 -Hartree energ DENC = -36447.65961696 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.30133016 PAW double counting = 34901.91971931 -34232.33434264 entropy T*S EENTRO = -0.01996911 eigenvalues EBANDS = -2570.57272885 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.42427212 eV energy without entropy = -444.40430301 energy(sigma->0) = -444.41761575 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) :-0.4830842E-04 (-0.9462176E-05) number of electron 325.9999877 magnetization augmentation part 9.1446635 magnetization Broyden mixing: rms(total) = 0.22965E-02 rms(broyden)= 0.20536E-02 rms(prec ) = 0.24243E-02 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1572 2.9020 2.0724 1.9296 1.9296 1.2785 1.2785 1.1278 0.9843 0.9843 0.9937 0.9937 0.7513 0.7513 0.7903 0.6577 0.6577 0.4270 0.3192 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21732.05946177 -Hartree energ DENC = -36447.69951432 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.30494223 PAW double counting = 34904.65682118 -34235.07421379 entropy T*S EENTRO = -0.02084867 eigenvalues EBANDS = -2570.53284303 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.42432043 eV energy without entropy = -444.40347176 energy(sigma->0) = -444.41737087 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) :-0.3536564E-03 (-0.2593175E-05) number of electron 325.9999877 magnetization augmentation part 9.1448228 magnetization Broyden mixing: rms(total) = 0.17993E-02 rms(broyden)= 0.17978E-02 rms(prec ) = 0.21232E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2922 3.9178 2.5716 2.5716 1.8240 1.8240 1.2190 1.1489 1.1489 1.0586 1.0586 0.9188 0.9188 0.7572 0.7572 0.3192 0.4270 0.7984 0.6560 0.6560 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21732.05946177 -Hartree energ DENC = -36447.96726370 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.30753404 PAW double counting = 34906.33181760 -34236.74964518 entropy T*S EENTRO = -0.02077298 eigenvalues EBANDS = -2570.26767984 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.42467409 eV energy without entropy = -444.40390111 energy(sigma->0) = -444.41774976 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1776 total energy-change (2. order) :-0.6826994E-03 (-0.1245900E-04) number of electron 325.9999877 magnetization augmentation part 9.1414273 magnetization Broyden mixing: rms(total) = 0.57223E-02 rms(broyden)= 0.56854E-02 rms(prec ) = 0.62727E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2657 4.1103 2.6743 2.0317 1.7794 1.7794 1.7218 1.2075 1.2075 1.0270 1.0270 0.7588 0.7588 0.8516 0.8516 0.3192 0.4270 0.8581 0.6586 0.6586 0.6058 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21732.05946177 -Hartree energ DENC = -36448.86863561 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.32002832 PAW double counting = 34913.55234317 -34243.97351390 entropy T*S EENTRO = -0.02129577 eigenvalues EBANDS = -2569.37561897 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.42535678 eV energy without entropy = -444.40406102 energy(sigma->0) = -444.41825820 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1384 total energy-change (2. order) :-0.2654500E-04 (-0.2198602E-05) number of electron 325.9999877 magnetization augmentation part 9.1435345 magnetization Broyden mixing: rms(total) = 0.12497E-02 rms(broyden)= 0.11941E-02 rms(prec ) = 0.12608E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3381 5.1878 2.7356 2.0418 2.0418 1.9840 1.4730 1.4730 1.1319 1.1319 0.9880 0.9880 0.7563 0.7563 0.3192 0.4270 0.9418 0.8514 0.8514 0.6538 0.6538 0.7132 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21732.05946177 -Hartree energ DENC = -36448.93051152 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.31559091 PAW double counting = 34910.21044364 -34240.62981452 entropy T*S EENTRO = -0.02088426 eigenvalues EBANDS = -2569.31154356 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.42538333 eV energy without entropy = -444.40449907 energy(sigma->0) = -444.41842191 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) :-0.6643517E-04 (-0.2002210E-05) number of electron 325.9999877 magnetization augmentation part 9.1446349 magnetization Broyden mixing: rms(total) = 0.10141E-02 rms(broyden)= 0.99589E-03 rms(prec ) = 0.11010E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3249 5.3445 2.7909 2.0854 2.0854 2.0115 1.4930 1.4930 1.1031 1.1031 1.0075 1.0075 0.7567 0.7567 0.3192 0.4270 0.9786 0.8393 0.8393 0.6506 0.6506 0.7027 0.7027 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21732.05946177 -Hartree energ DENC = -36448.99823996 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.31254016 PAW double counting = 34906.73684934 -34237.15474594 entropy T*S EENTRO = -0.02077865 eigenvalues EBANDS = -2569.24241069 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.42544976 eV energy without entropy = -444.40467111 energy(sigma->0) = -444.41852355 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.1409203E-04 (-0.2556906E-06) number of electron 325.9999877 magnetization augmentation part 9.1446775 magnetization Broyden mixing: rms(total) = 0.87205E-03 rms(broyden)= 0.87140E-03 rms(prec ) = 0.97261E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4044 5.9575 2.7759 2.7759 2.5457 1.7267 1.7267 1.3342 1.3342 1.0853 1.0853 0.9718 0.9718 1.1062 0.7563 0.7563 0.3192 0.4270 0.8922 0.8922 0.6545 0.6545 0.8512 0.7009 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21732.05946177 -Hartree energ DENC = -36449.01741769 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.31251465 PAW double counting = 34906.01164665 -34236.42915705 entropy T*S EENTRO = -0.02078201 eigenvalues EBANDS = -2569.22360439 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.42546386 eV energy without entropy = -444.40468185 energy(sigma->0) = -444.41853652 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 1072 total energy-change (2. order) :-0.3118955E-04 (-0.6171239E-06) number of electron 325.9999877 magnetization augmentation part 9.1450831 magnetization Broyden mixing: rms(total) = 0.15649E-02 rms(broyden)= 0.15628E-02 rms(prec ) = 0.17395E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4175 6.4740 2.7648 2.7648 2.6585 1.8212 1.8212 1.3771 1.3771 1.0915 1.0915 1.2261 0.9819 0.9819 0.7564 0.7564 0.3192 0.4270 0.8723 0.8723 0.8212 0.6530 0.6530 0.7290 0.7290 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21732.05946177 -Hartree energ DENC = -36449.05808450 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.31171133 PAW double counting = 34904.88180921 -34235.29798203 entropy T*S EENTRO = -0.02071711 eigenvalues EBANDS = -2569.18356793 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.42549505 eV energy without entropy = -444.40477794 energy(sigma->0) = -444.41858934 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.7016424E-05 (-0.1408461E-06) number of electron 325.9999877 magnetization augmentation part 9.1450831 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21732.05946177 -Hartree energ DENC = -36449.07112132 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.31196208 PAW double counting = 34904.89361522 -34235.30995953 entropy T*S EENTRO = -0.02078726 eigenvalues EBANDS = -2569.17054722 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.42550206 eV energy without entropy = -444.40471480 energy(sigma->0) = -444.41857298 -------------------------------------------------------------------------------------------------------- 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 -89.5771 2 -89.6260 3 -89.5770 4 -89.5913 5 -89.7148 6 -89.7382 7 -89.4528 8 -89.9225 9 -89.4580 10 -89.9147 11 -90.5547 12 -89.5526 13 -89.5929 14 -89.5544 15 -89.6297 16 -89.7171 17 -89.7208 18 -89.5648 19 -89.9144 20 -89.5692 21 -89.9232 22 -89.5745 23 -89.6332 24 -89.5754 25 -89.5902 26 -89.8666 27 -89.6917 28 -89.4340 29 -89.9233 30 -89.4384 31 -89.9141 32 -89.5555 33 -89.5909 34 -89.5561 35 -89.6361 36 -89.6780 37 -89.8541 38 -89.5932 39 -89.9136 40 -89.5949 41 -89.9222 42 -90.5371 43 -76.5751 44 -76.5884 45 -76.7155 46 -76.7207 47 -76.5178 48 -76.3203 49 -76.7203 50 -76.7175 51 -76.3031 52 -76.5315 53 -76.7147 54 -76.7190 55 -76.5541 56 -76.5604 57 -76.7201 58 -76.7146 59 -39.8076 60 -40.0237 61 -40.0549 62 -39.7480 63 -40.2524 64 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-.509E+01 0.474E-04 -.111E-01 -.116E-02 0.193E+03 -.697E+03 -.192E+03 -.205E+03 0.702E+03 0.203E+03 0.121E+02 -.560E+01 -.114E+02 -.156E-01 -.217E-02 0.162E-01 -.206E+03 -.676E+03 0.210E+03 0.218E+03 0.679E+03 -.222E+03 -.123E+02 -.282E+01 0.115E+02 0.151E-01 -.142E-03 -.147E-01 ----------------------------------------------------------------------------------------------- -.747E+02 0.587E-01 0.565E+00 0.284E-13 0.205E-11 0.114E-12 0.746E+02 0.143E-01 -.572E+00 -.136E-02 -.108E+00 0.329E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.49805 7.76844 0.68741 0.002763 -0.001846 0.002229 6.49828 9.75283 4.82026 -0.002441 -0.003559 -0.000053 0.74928 7.76883 2.09495 -0.000718 -0.003283 -0.003401 0.74986 9.70031 3.44764 -0.000270 -0.008214 0.000788 6.54026 13.69271 4.71493 -0.006078 -0.012850 -0.013643 0.78897 13.60225 3.34514 0.002797 0.003538 0.006092 6.51301 11.60354 0.70162 -0.003590 -0.006951 0.003383 6.47069 5.79679 4.79001 0.003131 0.000698 0.001635 0.75884 11.60396 2.09269 0.010546 -0.000385 0.002275 0.72353 5.78012 3.40562 0.002148 0.001369 -0.002133 2.64186 16.63932 5.64796 0.011549 0.019689 0.045066 6.49775 7.78432 6.11506 0.003147 -0.000892 0.001189 6.50742 9.70390 10.17663 0.001354 -0.012538 -0.003929 0.75162 7.78743 7.51178 0.000424 -0.003568 -0.002617 0.75842 9.75974 8.80098 0.003349 -0.002031 0.004785 6.51471 13.59789 10.28423 0.002610 0.000965 -0.003113 0.75758 13.69263 8.91628 -0.000579 0.024726 -0.015229 6.51108 11.74791 6.10301 0.001009 0.001515 0.010043 6.47038 5.77801 10.21599 0.003400 0.004827 0.002739 0.75594 11.75344 7.51349 0.001885 0.010903 -0.001580 0.72326 5.79737 8.83161 0.001796 -0.000451 -0.000035 2.66476 7.76602 0.68838 0.001139 -0.000104 0.004831 2.66918 9.74807 4.81564 0.000565 0.001709 -0.001073 4.58142 7.76637 2.09296 0.001731 -0.000583 -0.005595 4.58600 9.69877 3.44301 0.002285 -0.006004 -0.001112 2.72233 13.64681 4.69087 0.001082 -0.004766 0.005293 4.64004 13.59715 3.32942 -0.008966 0.003632 0.005218 2.67223 11.59512 0.71332 0.004489 0.001474 -0.008080 2.64026 5.79541 4.78941 0.001166 -0.002504 0.000986 4.59916 11.59928 2.08119 -0.006970 0.006764 0.011517 4.55552 5.77820 3.40384 0.002529 0.003570 -0.000946 2.66719 7.78240 6.11410 0.002290 -0.003791 0.003290 2.67040 9.70112 10.17956 0.001035 -0.004776 -0.000363 4.58234 7.78535 7.51305 0.001455 -0.000753 -0.002147 4.58873 9.75415 8.80777 -0.001514 -0.000955 0.002183 2.66488 13.58727 10.29896 -0.003666 0.007114 -0.001160 4.57731 13.64191 8.94017 -0.006948 0.001366 0.000198 2.67460 11.73322 6.11091 -0.000784 0.009289 0.005732 2.63782 5.77650 10.21720 0.001229 0.001039 0.002245 4.59427 11.73752 7.50784 -0.001589 0.004793 -0.005157 4.55403 5.79658 8.83294 0.001945 -0.002279 0.000298 4.62280 16.65790 8.03545 -0.024410 0.028101 -0.052437 2.77532 15.02029 5.61329 0.005363 -0.041539 -0.009049 0.85230 14.93137 2.30935 0.001705 -0.004121 0.004468 2.55684 4.50019 5.86903 -0.000154 -0.001131 -0.000064 0.63937 4.47210 2.34095 0.000227 0.001892 0.001167 2.76633 14.90744 0.50136 0.006242 -0.003743 -0.001638 0.85168 15.10471 8.04875 0.091335 -0.113655 0.023385 2.55484 4.46880 0.44486 0.000552 0.000094 -0.002143 0.64088 4.50510 7.74807 -0.000325 0.001684 0.000705 6.45954 15.08580 5.60996 0.033051 0.039508 -0.000859 4.70250 14.91585 2.28509 0.004441 -0.004716 0.003624 6.38761 4.50245 5.87076 0.000140 0.000484 -0.000933 4.47182 4.46911 2.34038 0.000387 0.002881 0.001601 6.60433 14.92682 0.47998 -0.001282 -0.002781 -0.003325 4.53520 15.03633 8.05287 -0.014591 -0.044157 0.007087 6.38790 4.47091 0.44446 0.000928 0.003612 -0.002811 4.47199 4.50492 7.74892 -0.000218 -0.001808 0.000953 0.08840 15.02163 1.65541 -0.005235 0.004933 0.000480 7.14857 4.41950 6.52266 0.002975 -0.000208 0.000222 1.39787 4.38425 1.68860 0.002650 0.001840 0.000167 2.00286 15.02430 1.15090 -0.002652 -0.004171 -0.001306 0.10924 15.73723 8.02916 -0.117061 0.076600 0.003132 7.14594 4.38570 1.09786 0.001835 0.001265 -0.000880 1.40210 4.42038 7.09685 0.003135 0.001125 -0.000364 7.20049 15.72773 5.60932 -0.040677 -0.026313 -0.004048 3.92681 15.01710 1.64537 -0.000682 0.003678 0.002419 3.31729 4.41681 6.52129 0.003286 0.001245 0.000856 5.22999 4.38262 1.68751 0.001918 0.001619 0.000190 5.83783 15.02665 1.13327 -0.001215 0.007016 0.002236 3.31343 4.38251 1.09737 0.002324 0.001072 -0.000552 5.23331 4.42171 7.09749 0.002621 -0.000373 -0.000386 3.50276 18.35281 6.94183 -0.012453 0.028132 0.006917 3.58295 17.31681 6.87688 -0.016805 -0.034331 0.015853 6.18093 17.02075 7.81307 -0.007584 0.004623 0.003154 2.99991 17.22889 4.20867 0.014400 0.004449 -0.018347 4.30744 17.24359 9.48721 -0.001703 -0.010141 0.009744 1.06728 16.97453 5.80814 0.007340 0.000434 -0.012980 3.25800 20.09819 7.20607 0.015417 -0.001817 -0.018451 4.44217 20.16375 6.09848 0.014037 0.052817 -0.008436 ----------------------------------------------------------------------------------- total drift: -0.025466 -0.034741 -0.003582 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -444.4255020630 eV energy without entropy= -444.4047148007 energy(sigma->0) = -444.41857298 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 11.4 % volume of typ 2: 1.2 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.4 % total charge # of ion s p d tot ------------------------------------------ 1 0.724 0.925 0.057 1.706 2 0.723 0.925 0.061 1.709 3 0.724 0.925 0.057 1.706 4 0.723 0.932 0.062 1.717 5 0.704 0.926 0.163 1.793 6 0.709 0.928 0.151 1.788 7 0.725 0.941 0.060 1.725 8 0.706 0.915 0.148 1.770 9 0.725 0.940 0.060 1.725 10 0.706 0.917 0.148 1.771 11 0.628 0.955 0.484 2.067 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 0.924 0.061 1.708 16 0.709 0.930 0.151 1.790 17 0.705 0.924 0.162 1.791 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 1.699 21 0.706 0.916 0.148 1.770 22 0.724 0.926 0.057 1.707 23 0.723 0.925 0.061 1.709 24 0.724 0.925 0.057 1.706 25 0.723 0.931 0.062 1.717 26 0.704 0.918 0.164 1.786 27 0.709 0.929 0.152 1.790 28 0.725 0.942 0.060 1.726 29 0.706 0.916 0.148 1.770 30 0.725 0.941 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 0.061 1.708 36 0.709 0.930 0.152 1.791 37 0.704 0.919 0.165 1.789 38 0.724 0.921 0.056 1.701 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 0.627 0.955 0.486 2.068 43 1.236 2.976 0.005 4.217 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 4.187 47 1.247 2.935 0.009 4.192 48 1.245 2.942 0.010 4.196 49 1.247 2.931 0.009 4.187 50 1.247 2.932 0.009 4.188 51 1.245 2.940 0.010 4.195 52 1.247 2.935 0.009 4.191 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 2.978 0.005 4.218 57 1.247 2.931 0.009 4.187 58 1.247 2.932 0.009 4.188 59 0.137 0.006 0.000 0.143 60 0.139 0.006 0.000 0.145 61 0.139 0.006 0.000 0.145 62 0.137 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 0.146 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 0.145 0.004 0.000 0.150 74 0.959 2.263 0.008 3.230 75 1.472 3.754 0.005 5.231 76 1.474 3.750 0.006 5.230 77 1.474 3.750 0.006 5.230 78 1.472 3.754 0.005 5.231 79 1.503 3.556 0.004 5.063 80 1.505 3.544 0.004 5.053 -------------------------------------------------- tot 61.82 110.40 5.01 177.23 total amount of memory used by VASP MPI-rank0 810224. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9209. 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): 794.082 User time (sec): 791.710 System time (sec): 2.372 Elapsed time (sec): 794.291 Maximum memory used (kb): 1580088. Average memory used (kb): N/A Minor page faults: 181749 Major page faults: 0 Voluntary context switches: 9625