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 16:17:49 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 2.35 25 2.36 4 2.36 18 2.37 3 0.098 0.307 0.193- 4 2.36 1 2.38 22 2.38 10 2.38 4 0.098 0.383 0.318- 9 2.34 2 2.36 3 2.36 23 2.36 5 0.855 0.541 0.436- 51 1.66 6 2.36 27 2.36 18 2.39 6 0.104 0.537 0.308- 44 1.69 26 2.35 5 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 0.845 0.229 0.442- 53 1.69 10 2.36 31 2.37 12 2.39 9 0.099 0.458 0.193- 4 2.34 28 2.36 6 2.36 7 2.37 10 0.095 0.228 0.314- 46 1.69 8 2.36 29 2.36 3 2.38 11 0.338 0.657 0.525- 76 1.60 78 1.62 43 1.63 74 1.68 12 0.848 0.308 0.564- 2 2.35 34 2.37 14 2.37 8 2.39 13 0.849 0.383 0.939- 7 2.34 35 2.36 1 2.36 15 2.36 14 0.098 0.308 0.693- 15 2.36 32 2.37 12 2.37 21 2.39 15 0.099 0.386 0.812- 13 2.36 14 2.36 33 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 0.099 0.541 0.823- 48 1.67 16 2.35 36 2.35 20 2.39 18 0.850 0.464 0.563- 2 2.37 20 2.38 40 2.38 5 2.39 19 0.845 0.228 0.943- 57 1.69 21 2.36 41 2.36 1 2.38 20 0.099 0.465 0.693- 18 2.38 15 2.38 38 2.38 17 2.39 21 0.095 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 0.349 0.385 0.444- 32 2.36 25 2.36 4 2.36 38 2.37 24 0.598 0.307 0.193- 25 2.36 22 2.38 1 2.38 31 2.38 25 0.599 0.383 0.318- 30 2.34 24 2.36 2 2.36 23 2.36 26 0.355 0.539 0.433- 43 1.65 27 2.35 6 2.35 38 2.38 27 0.605 0.538 0.308- 52 1.68 26 2.35 5 2.36 30 2.36 28 0.350 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 0.194- 25 2.34 27 2.36 7 2.36 28 2.36 31 0.595 0.228 0.314- 54 1.69 29 2.36 8 2.37 24 2.38 32 0.348 0.307 0.564- 23 2.36 14 2.37 34 2.37 29 2.39 33 0.349 0.383 0.939- 28 2.34 22 2.36 15 2.36 35 2.36 34 0.598 0.308 0.693- 35 2.36 12 2.37 32 2.37 41 2.39 35 0.599 0.386 0.812- 13 2.36 34 2.36 33 2.36 40 2.37 36 0.348 0.537 0.950- 47 1.68 37 2.35 28 2.35 17 2.35 37 0.597 0.539 0.824- 56 1.65 36 2.35 16 2.36 40 2.38 38 0.349 0.464 0.563- 23 2.37 40 2.38 26 2.38 20 2.38 39 0.345 0.228 0.943- 49 1.69 21 2.36 41 2.36 22 2.38 40 0.600 0.464 0.692- 35 2.37 38 2.38 18 2.38 37 2.38 41 0.595 0.229 0.815- 58 1.69 19 2.36 39 2.36 34 2.39 42 0.602 0.658 0.742- 77 1.60 75 1.61 56 1.63 74 1.68 43 0.361 0.593 0.519- 11 1.63 26 1.65 44 0.112 0.590 0.212- 59 1.01 6 1.69 45 0.334 0.178 0.541- 68 1.01 29 1.69 46 0.083 0.177 0.216- 61 1.00 10 1.69 47 0.362 0.589 0.046- 62 1.01 36 1.68 48 0.121 0.598 0.747- 63 0.96 17 1.67 49 0.334 0.177 0.041- 71 1.00 39 1.69 50 0.084 0.178 0.715- 65 1.01 21 1.69 51 0.848 0.595 0.522- 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 0.177 0.216- 69 1.00 31 1.69 55 0.862 0.589 0.044- 70 1.01 16 1.69 56 0.593 0.594 0.743- 42 1.63 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 0.152- 44 1.01 60 0.933 0.175 0.602- 53 1.01 61 0.182 0.173 0.156- 46 1.00 62 0.262 0.593 0.106- 47 1.01 63 0.025 0.622 0.737- 48 0.96 64 0.933 0.173 0.101- 57 1.00 65 0.183 0.175 0.655- 50 1.01 66 0.942 0.621 0.520- 51 0.98 67 0.513 0.593 0.151- 52 1.01 68 0.433 0.174 0.602- 45 1.01 69 0.683 0.173 0.156- 54 1.00 70 0.762 0.594 0.105- 55 1.01 71 0.433 0.173 0.101- 49 1.00 72 0.683 0.175 0.655- 58 1.01 73 0.456 0.724 0.640- 74 1.04 74 0.462 0.683 0.637- 73 1.04 11 1.68 42 1.68 75 0.804 0.674 0.722- 42 1.61 76 0.377 0.680 0.390- 11 1.60 77 0.560 0.681 0.877- 42 1.60 78 0.132 0.670 0.545- 11 1.62 79 0.435 0.792 0.659- 80 1.65 80 0.571 0.780 0.545- 79 1.65 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) 0.848126610 0.306896330 0.063230590 0.848412660 0.385101880 0.444694790 0.098002140 0.306845910 0.192998940 0.098236680 0.383050230 0.317916420 0.854598860 0.540987910 0.435509250 0.103672930 0.537371170 0.308438760 0.849249290 0.458296570 0.065063320 0.844594990 0.229085830 0.442035300 0.099461970 0.458321490 0.192975280 0.094530810 0.228388210 0.314145210 0.337682950 0.656942930 0.524656260 0.848372950 0.307508910 0.564447170 0.849138050 0.383348810 0.939007490 0.098356410 0.307785690 0.693472340 0.099258940 0.385836320 0.812265880 0.849246150 0.537134700 0.948540150 0.099183760 0.541005700 0.823312790 0.849975850 0.463995240 0.562579290 0.844655800 0.228324430 0.942661950 0.098848020 0.464734510 0.693189660 0.094677690 0.229139880 0.814996690 0.348001550 0.306875490 0.063269580 0.348655410 0.384963930 0.444355930 0.598065680 0.306844440 0.192855520 0.598818870 0.382981590 0.317802930 0.355103160 0.539328810 0.433165300 0.605482940 0.537736820 0.308303610 0.349798640 0.458154820 0.065996120 0.344652080 0.228934470 0.441940550 0.600142900 0.458470170 0.193541620 0.594630710 0.228416470 0.314030860 0.348220150 0.307354200 0.564392540 0.349018230 0.383399190 0.939396720 0.598286060 0.307674380 0.693321270 0.599012650 0.385616060 0.812368020 0.347781490 0.536664880 0.950212340 0.596732060 0.539178380 0.824338670 0.349292290 0.463696300 0.563293320 0.344584190 0.228300330 0.942757450 0.599837230 0.464072450 0.692482800 0.594600270 0.229084870 0.815022130 0.601673170 0.658350910 0.742270720 0.360832920 0.593192880 0.519033840 0.111592380 0.589629290 0.212278660 0.333708350 0.177713690 0.541360290 0.083473120 0.176715800 0.215995690 0.361825330 0.588684240 0.046326920 0.120614820 0.597964200 0.746937070 0.333539710 0.176697480 0.041079620 0.083728880 0.178218590 0.714754340 0.847801410 0.595061770 0.521720210 0.613901470 0.589393770 0.210867400 0.833600100 0.177936560 0.541628660 0.583689330 0.176729400 0.215915230 0.861945530 0.589358990 0.044476700 0.592836000 0.594185080 0.742703930 0.833716600 0.176747790 0.041049820 0.583615260 0.178131700 0.714878780 0.011852870 0.593221340 0.151866600 0.932884040 0.174668800 0.601794400 0.182493810 0.173252440 0.155848090 0.261857650 0.593315060 0.106008120 0.024842750 0.622292430 0.736706870 0.932639520 0.173337340 0.101319800 0.183104220 0.174811650 0.654721470 0.942358180 0.621077080 0.520214080 0.512916700 0.593304100 0.151497450 0.432885960 0.174428750 0.601583910 0.682639160 0.173286430 0.155693780 0.762124970 0.593546950 0.104826970 0.432545630 0.173260760 0.101257280 0.682972140 0.174800810 0.654792400 0.455984190 0.723845510 0.639834760 0.461933940 0.682955820 0.637094540 0.804046460 0.673734420 0.721568650 0.376751990 0.679921200 0.390358570 0.559765700 0.680991360 0.876678010 0.132186660 0.669543940 0.544810440 0.434862570 0.792321920 0.658791060 0.571299080 0.779953340 0.544721430 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) 0.84812661 0.30689633 0.06323059 0.84841266 0.38510188 0.44469479 0.09800214 0.30684591 0.19299894 0.09823668 0.38305023 0.31791642 0.85459886 0.54098791 0.43550925 0.10367293 0.53737117 0.30843876 0.84924929 0.45829657 0.06506332 0.84459499 0.22908583 0.44203530 0.09946197 0.45832149 0.19297528 0.09453081 0.22838821 0.31414521 0.33768295 0.65694293 0.52465626 0.84837295 0.30750891 0.56444717 0.84913805 0.38334881 0.93900749 0.09835641 0.30778569 0.69347234 0.09925894 0.38583632 0.81226588 0.84924615 0.53713470 0.94854015 0.09918376 0.54100570 0.82331279 0.84997585 0.46399524 0.56257929 0.84465580 0.22832443 0.94266195 0.09884802 0.46473451 0.69318966 0.09467769 0.22913988 0.81499669 0.34800155 0.30687549 0.06326958 0.34865541 0.38496393 0.44435593 0.59806568 0.30684444 0.19285552 0.59881887 0.38298159 0.31780293 0.35510316 0.53932881 0.43316530 0.60548294 0.53773682 0.30830361 0.34979864 0.45815482 0.06599612 0.34465208 0.22893447 0.44194055 0.60014290 0.45847017 0.19354162 0.59463071 0.22841647 0.31403086 0.34822015 0.30735420 0.56439254 0.34901823 0.38339919 0.93939672 0.59828606 0.30767438 0.69332127 0.59901265 0.38561606 0.81236802 0.34778149 0.53666488 0.95021234 0.59673206 0.53917838 0.82433867 0.34929229 0.46369630 0.56329332 0.34458419 0.22830033 0.94275745 0.59983723 0.46407245 0.69248280 0.59460027 0.22908487 0.81502213 0.60167317 0.65835091 0.74227072 0.36083292 0.59319288 0.51903384 0.11159238 0.58962929 0.21227866 0.33370835 0.17771369 0.54136029 0.08347312 0.17671580 0.21599569 0.36182533 0.58868424 0.04632692 0.12061482 0.59796420 0.74693707 0.33353971 0.17669748 0.04107962 0.08372888 0.17821859 0.71475434 0.84780141 0.59506177 0.52172021 0.61390147 0.58939377 0.21086740 0.83360010 0.17793656 0.54162866 0.58368933 0.17672940 0.21591523 0.86194553 0.58935899 0.04447670 0.59283600 0.59418508 0.74270393 0.83371660 0.17674779 0.04104982 0.58361526 0.17813170 0.71487878 0.01185287 0.59322134 0.15186660 0.93288404 0.17466880 0.60179440 0.18249381 0.17325244 0.15584809 0.26185765 0.59331506 0.10600812 0.02484275 0.62229243 0.73670687 0.93263952 0.17333734 0.10131980 0.18310422 0.17481165 0.65472147 0.94235818 0.62107708 0.52021408 0.51291670 0.59330410 0.15149745 0.43288596 0.17442875 0.60158391 0.68263916 0.17328643 0.15569378 0.76212497 0.59354695 0.10482697 0.43254563 0.17326076 0.10125728 0.68297214 0.17480081 0.65479240 0.45598419 0.72384551 0.63983476 0.46193394 0.68295582 0.63709454 0.80404646 0.67373442 0.72156865 0.37675199 0.67992120 0.39035857 0.55976570 0.68099136 0.87667801 0.13218666 0.66954394 0.54481044 0.43486257 0.79232192 0.65879106 0.57129908 0.77995334 0.54472143 position of ions in cartesian coordinates (Angst): 6.49927903 7.77251783 0.68524634 6.50147105 9.75316723 4.81927306 0.75100020 7.77124089 2.09157969 0.75279750 9.70120674 3.44534290 6.54887652 13.70116801 4.71972697 0.79445603 13.60956973 3.34263104 6.50788223 11.60691059 0.70510812 6.47221587 5.80187355 4.79045148 0.76218702 11.60754172 2.09132328 0.72439905 5.78420548 3.40447332 2.58769821 16.63786803 5.68583630 6.50116675 7.78803216 6.11706074 6.50702979 9.70876863 10.17626831 0.75371501 7.79504194 7.51534005 0.76063118 9.77176781 8.80273653 6.50785817 13.60358084 10.27957623 0.76005507 13.70161856 8.92245477 6.51344994 11.75123625 6.09681804 6.47268186 5.78259018 10.21587264 0.75748226 11.76995915 7.51227657 0.72552461 5.80324243 8.83233103 2.66677068 7.77199003 0.68566889 2.67178127 9.74967348 4.81560075 4.58303711 7.77120366 2.09002541 4.58880888 9.69946834 3.44411298 2.72119103 13.65914931 4.69432498 4.63987632 13.61883025 3.34116638 2.68054196 11.60332060 0.71521711 2.64110335 5.79804017 4.78942464 4.59895506 11.61130722 2.09746086 4.55671459 5.78492120 3.40323408 2.66844583 7.78411394 6.11646870 2.67456160 9.71004457 10.18048650 4.58472591 7.79222288 7.51370287 4.59029384 9.76618946 8.80384345 2.66508434 13.59168208 10.29769818 4.57281745 13.65533949 8.93357249 2.67666175 11.74366523 6.10455617 2.64058311 5.78197982 10.21690760 4.59661268 11.75319168 7.50461615 4.55648133 5.80184923 8.83260673 4.61068167 16.67352682 8.04418078 2.76509875 15.02332152 5.62490467 0.85514357 14.93306932 2.30051903 2.55724046 4.50081246 5.86686222 0.63966287 4.47553969 2.34080145 2.77270369 14.90913480 0.50205688 0.92428343 15.14416092 8.09475123 2.55594815 4.47507572 0.44519052 0.64162278 4.51359965 7.74597862 6.49678698 15.07065340 5.65401756 4.70438835 14.92710450 2.28522484 6.38796093 4.50645691 5.86977061 4.47286970 4.47588413 2.33992949 6.60517479 14.92622365 0.48200556 4.54296155 15.04845017 8.04887559 6.38885368 4.47634988 0.44486757 4.47230210 4.51139906 7.74732721 0.09082973 15.02404230 1.64581783 7.14878369 4.42369696 6.52180238 1.39846832 4.38782595 1.68896627 2.00664136 15.02641587 1.14883756 0.19037248 15.76030254 7.98388389 7.14690991 4.38997614 1.09802902 1.40314595 4.42731481 7.09538680 7.22138497 15.72952234 5.63769524 3.93053196 15.02613830 1.64181725 3.31724840 4.41761741 6.51952124 5.23113215 4.38868678 1.68729397 5.84023986 15.03228877 1.13603713 3.31464042 4.38803666 1.09735147 5.23368381 4.42704027 7.09615548 3.49425245 18.33225616 6.93405565 3.53984598 17.29667569 6.90435917 6.16148843 17.06313267 7.81982707 2.88708817 17.21982030 4.23041732 4.28954054 17.24692338 9.50078753 1.01295959 16.95700373 5.90425239 3.33239536 20.06650341 7.13949000 4.37792198 19.75325428 5.90328776 -------------------------------------------------------------------------------------------------------- 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 810207. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9192. 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 2343 Maximum index for augmentation-charges 4216 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.138 Maximum number of real-space cells 4x 2x 3 Maximum number of reciprocal cells 2x 5x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.2097190E+04 (-0.1159951E+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 = 22056.94775459 -Hartree energ DENC = -36239.74392872 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.78211169 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.02667136 eigenvalues EBANDS = -529.91033859 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2097.18962321 eV energy without entropy = 2097.16295185 energy(sigma->0) = 2097.18073276 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2152 total energy-change (2. order) :-0.2236942E+04 (-0.2149584E+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 = 22056.94775459 -Hartree energ DENC = -36239.74392872 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.78211169 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00536571 eigenvalues EBANDS = -2766.83149734 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -139.75284119 eV energy without entropy = -139.75820690 energy(sigma->0) = -139.75462976 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1896 total energy-change (2. order) :-0.3222642E+03 (-0.3184722E+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 = 22056.94775459 -Hartree energ DENC = -36239.74392872 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.78211169 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00011476 eigenvalues EBANDS = -3089.09043891 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -462.01703370 eV energy without entropy = -462.01714847 energy(sigma->0) = -462.01707196 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1944 total energy-change (2. order) :-0.1369204E+02 (-0.1350247E+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 = 22056.94775459 -Hartree energ DENC = -36239.74392872 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.78211169 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02933538 eigenvalues EBANDS = -3102.75303313 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -475.70907807 eV energy without entropy = -475.67974269 energy(sigma->0) = -475.69929961 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2136 total energy-change (2. order) :-0.5067041E+00 (-0.5063055E+00) number of electron 325.9999759 magnetization augmentation part 12.3547514 magnetization Broyden mixing: rms(total) = 0.43400E+01 rms(broyden)= 0.43369E+01 rms(prec ) = 0.45456E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22056.94775459 -Hartree energ DENC = -36239.74392872 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.78211169 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02982877 eigenvalues EBANDS = -3103.25924384 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -476.21578217 eV energy without entropy = -476.18595340 energy(sigma->0) = -476.20583925 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2040 total energy-change (2. order) : 0.1968042E+02 (-0.1943762E+02) number of electron 325.9999805 magnetization augmentation part 7.8864624 magnetization Broyden mixing: rms(total) = 0.40901E+01 rms(broyden)= 0.40882E+01 rms(prec ) = 0.44886E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5428 0.5428 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22056.94775459 -Hartree energ DENC = -36627.15324368 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.09536020 PAW double counting = 19955.95492723 -19287.56831833 entropy T*S EENTRO = 0.01937124 eigenvalues EBANDS = -2716.71308743 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -456.53536197 eV energy without entropy = -456.55473321 energy(sigma->0) = -456.54181905 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1776 total energy-change (2. order) : 0.4217802E+01 (-0.4279626E+01) number of electron 325.9999786 magnetization augmentation part 9.6092772 magnetization Broyden mixing: rms(total) = 0.21944E+01 rms(broyden)= 0.21919E+01 rms(prec ) = 0.23362E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7631 1.1615 0.3648 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22056.94775459 -Hartree energ DENC = -36665.73218313 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.51491444 PAW double counting = 23598.49443311 -22928.06239011 entropy T*S EENTRO = -0.02185307 eigenvalues EBANDS = -2674.34010987 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -452.31755983 eV energy without entropy = -452.29570676 energy(sigma->0) = -452.31027548 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 1808 total energy-change (2. order) : 0.6963634E+01 (-0.9848650E+00) number of electron 325.9999778 magnetization augmentation part 9.5125067 magnetization Broyden mixing: rms(total) = 0.11370E+01 rms(broyden)= 0.11363E+01 rms(prec ) = 0.12357E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0756 0.3929 0.9571 1.8769 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22056.94775459 -Hartree energ DENC = -36711.19022433 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.36218916 PAW double counting = 29092.84260801 -28423.34806128 entropy T*S EENTRO = -0.05989661 eigenvalues EBANDS = -2625.79016910 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.35392536 eV energy without entropy = -445.29402875 energy(sigma->0) = -445.33395982 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 1976 total energy-change (2. order) :-0.1046292E+01 (-0.3978009E+01) number of electron 325.9999754 magnetization augmentation part 8.8864802 magnetization Broyden mixing: rms(total) = 0.10136E+01 rms(broyden)= 0.10051E+01 rms(prec ) = 0.10541E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8872 1.8451 0.9712 0.3662 0.3662 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22056.94775459 -Hartree energ DENC = -36738.86501660 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.07064148 PAW double counting = 34392.02427001 -33723.44228087 entropy T*S EENTRO = 0.02883765 eigenvalues EBANDS = -2604.04629786 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.40021740 eV energy without entropy = -446.42905505 energy(sigma->0) = -446.40982995 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.6817797E+00 (-0.1661704E+00) number of electron 325.9999759 magnetization augmentation part 8.9070303 magnetization Broyden mixing: rms(total) = 0.85646E+00 rms(broyden)= 0.85603E+00 rms(prec ) = 0.89595E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9828 1.5324 0.4029 1.0307 1.0307 0.9175 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22056.94775459 -Hartree energ DENC = -36740.49333893 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.15468402 PAW double counting = 34491.18323879 -33822.34045379 entropy T*S EENTRO = 0.02607117 eigenvalues EBANDS = -2602.07826773 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.71843768 eV energy without entropy = -445.74450885 energy(sigma->0) = -445.72712807 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 2064 total energy-change (2. order) : 0.1140283E+01 (-0.1288137E+00) number of electron 325.9999757 magnetization augmentation part 8.9762475 magnetization Broyden mixing: rms(total) = 0.51306E+00 rms(broyden)= 0.51293E+00 rms(prec ) = 0.55370E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2373 2.2534 2.2534 1.0357 0.4059 0.7377 0.7377 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22056.94775459 -Hartree energ DENC = -36739.86016053 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.73784652 PAW double counting = 33880.04198273 -33210.55628904 entropy T*S EENTRO = 0.00346185 eigenvalues EBANDS = -2601.77462455 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.57815421 eV energy without entropy = -444.58161607 energy(sigma->0) = -444.57930816 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 2008 total energy-change (2. order) :-0.2236890E+01 (-0.2611861E+01) number of electron 325.9999788 magnetization augmentation part 9.7438901 magnetization Broyden mixing: rms(total) = 0.15139E+01 rms(broyden)= 0.15046E+01 rms(prec ) = 0.16381E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0009 2.2940 1.1437 1.1437 0.8207 0.8207 0.3916 0.3916 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22056.94775459 -Hartree energ DENC = -36758.32389980 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.18173076 PAW double counting = 34098.26615921 -33428.34673895 entropy T*S EENTRO = -0.00890475 eigenvalues EBANDS = -2586.41301913 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.81504387 eV energy without entropy = -446.80613912 energy(sigma->0) = -446.81207562 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 2008 total energy-change (2. order) : 0.2677614E+01 (-0.1190575E+00) number of electron 325.9999762 magnetization augmentation part 9.1538802 magnetization Broyden mixing: rms(total) = 0.15884E+00 rms(broyden)= 0.11877E+00 rms(prec ) = 0.12376E+00 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9603 2.3308 1.1295 1.1295 0.8338 0.7576 0.7576 0.3991 0.3445 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22056.94775459 -Hartree energ DENC = -36754.11684148 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.02119280 PAW double counting = 34759.58688072 -34090.00280738 entropy T*S EENTRO = -0.02389717 eigenvalues EBANDS = -2588.43158573 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.13742944 eV energy without entropy = -444.11353227 energy(sigma->0) = -444.12946372 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) :-0.1972742E+00 (-0.3818920E-01) number of electron 325.9999761 magnetization augmentation part 9.0888067 magnetization Broyden mixing: rms(total) = 0.14289E+00 rms(broyden)= 0.13958E+00 rms(prec ) = 0.15904E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9577 2.2810 1.3456 0.9140 0.9140 1.0803 0.6414 0.6414 0.4008 0.4008 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22056.94775459 -Hartree energ DENC = -36756.99873046 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.08825698 PAW double counting = 34897.36148270 -34227.83834291 entropy T*S EENTRO = -0.02728435 eigenvalues EBANDS = -2585.74971443 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.33470368 eV energy without entropy = -444.30741933 energy(sigma->0) = -444.32560889 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) : 0.3310480E-02 (-0.1443055E-02) number of electron 325.9999762 magnetization augmentation part 9.1147682 magnetization Broyden mixing: rms(total) = 0.75849E-01 rms(broyden)= 0.75815E-01 rms(prec ) = 0.86883E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0032 2.1764 1.1065 1.1065 1.4131 1.2504 0.7254 0.7254 0.7428 0.3927 0.3927 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22056.94775459 -Hartree energ DENC = -36759.58536845 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.13491534 PAW double counting = 34900.93672911 -34231.39430922 entropy T*S EENTRO = -0.02708307 eigenvalues EBANDS = -2583.22590571 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.33139320 eV energy without entropy = -444.30431013 energy(sigma->0) = -444.32236551 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 2280 total energy-change (2. order) : 0.2430598E-02 (-0.3280060E-02) number of electron 325.9999764 magnetization augmentation part 9.1512416 magnetization Broyden mixing: rms(total) = 0.28421E-01 rms(broyden)= 0.27171E-01 rms(prec ) = 0.29237E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1154 2.3984 2.3984 1.3788 0.9940 0.9940 1.0015 1.0015 0.6599 0.6599 0.3914 0.3914 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22056.94775459 -Hartree energ DENC = -36762.88900504 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.17952309 PAW double counting = 34871.29159026 -34201.71673762 entropy T*S EENTRO = -0.01862408 eigenvalues EBANDS = -2580.00533801 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.32896260 eV energy without entropy = -444.31033852 energy(sigma->0) = -444.32275457 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 2040 total energy-change (2. order) :-0.8659593E-02 (-0.1283087E-02) number of electron 325.9999765 magnetization augmentation part 9.1660463 magnetization Broyden mixing: rms(total) = 0.46144E-01 rms(broyden)= 0.45771E-01 rms(prec ) = 0.50095E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1231 2.6092 2.6092 1.2680 1.2680 0.9537 0.9537 0.8414 0.8414 0.6744 0.6744 0.3919 0.3919 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22056.94775459 -Hartree energ DENC = -36768.04089248 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.31787410 PAW double counting = 34879.67702754 -34210.08361765 entropy T*S EENTRO = -0.02110760 eigenvalues EBANDS = -2575.01653489 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.33762219 eV energy without entropy = -444.31651460 energy(sigma->0) = -444.33058633 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2120 total energy-change (2. order) : 0.7163541E-03 (-0.4406060E-03) number of electron 325.9999764 magnetization augmentation part 9.1522576 magnetization Broyden mixing: rms(total) = 0.14243E-01 rms(broyden)= 0.14116E-01 rms(prec ) = 0.15564E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0803 2.5969 2.5969 1.1783 1.1783 0.9870 0.9870 0.8814 0.8814 0.6476 0.6476 0.6779 0.3918 0.3918 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22056.94775459 -Hartree energ DENC = -36768.77809350 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.34819471 PAW double counting = 34892.81716291 -34223.23382354 entropy T*S EENTRO = -0.01869126 eigenvalues EBANDS = -2574.30128396 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.33690584 eV energy without entropy = -444.31821458 energy(sigma->0) = -444.33067542 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1960 total energy-change (2. order) :-0.9071468E-03 (-0.2322746E-03) number of electron 325.9999764 magnetization augmentation part 9.1475475 magnetization Broyden mixing: rms(total) = 0.87827E-02 rms(broyden)= 0.86370E-02 rms(prec ) = 0.95566E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0830 2.6970 2.2915 0.9329 0.9329 1.0261 1.0261 1.2357 1.2357 0.8330 0.8330 0.6676 0.6676 0.3918 0.3918 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22056.94775459 -Hartree energ DENC = -36769.15016326 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.35830412 PAW double counting = 34897.70391228 -34228.12767379 entropy T*S EENTRO = -0.01873816 eigenvalues EBANDS = -2573.93308296 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.33781299 eV energy without entropy = -444.31907482 energy(sigma->0) = -444.33156693 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) :-0.7621904E-03 (-0.3045796E-04) number of electron 325.9999764 magnetization augmentation part 9.1482695 magnetization Broyden mixing: rms(total) = 0.50665E-02 rms(broyden)= 0.50652E-02 rms(prec ) = 0.59644E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1504 2.4646 2.2552 2.2552 1.4572 1.1504 1.1504 0.9812 0.9812 0.8708 0.7910 0.7910 0.6621 0.6621 0.3918 0.3918 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22056.94775459 -Hartree energ DENC = -36769.93101864 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.37964072 PAW double counting = 34902.52956430 -34232.95628294 entropy T*S EENTRO = -0.01867304 eigenvalues EBANDS = -2573.17143437 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.33857518 eV energy without entropy = -444.31990214 energy(sigma->0) = -444.33235083 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1880 total energy-change (2. order) :-0.1576086E-02 (-0.2381539E-04) number of electron 325.9999764 magnetization augmentation part 9.1489951 magnetization Broyden mixing: rms(total) = 0.27801E-02 rms(broyden)= 0.27753E-02 rms(prec ) = 0.35131E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1763 3.0292 2.5099 1.7724 1.7724 1.0423 1.0423 0.9372 0.9372 1.1389 0.8993 0.8993 0.7318 0.6629 0.6629 0.3918 0.3918 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22056.94775459 -Hartree energ DENC = -36771.01430790 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.38962240 PAW double counting = 34893.15873610 -34223.58616859 entropy T*S EENTRO = -0.01860292 eigenvalues EBANDS = -2572.09905914 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.34015126 eV energy without entropy = -444.32154834 energy(sigma->0) = -444.33395029 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1880 total energy-change (2. order) :-0.8900873E-03 (-0.1314806E-04) number of electron 325.9999764 magnetization augmentation part 9.1540348 magnetization Broyden mixing: rms(total) = 0.10683E-01 rms(broyden)= 0.10632E-01 rms(prec ) = 0.11884E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1617 2.8637 2.5502 1.8180 1.5014 1.5014 1.0890 1.0890 0.9913 0.9913 0.8947 0.8947 0.3918 0.3918 0.6790 0.6790 0.7115 0.7115 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22056.94775459 -Hartree energ DENC = -36771.64941944 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.38975001 PAW double counting = 34882.98587537 -34213.41068539 entropy T*S EENTRO = -0.01864999 eigenvalues EBANDS = -2571.46754069 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.34104135 eV energy without entropy = -444.32239136 energy(sigma->0) = -444.33482468 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1928 total energy-change (2. order) :-0.1907311E-03 (-0.1041442E-04) number of electron 325.9999764 magnetization augmentation part 9.1504978 magnetization Broyden mixing: rms(total) = 0.27839E-02 rms(broyden)= 0.26739E-02 rms(prec ) = 0.30795E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1520 3.0147 2.3204 1.8948 1.8948 1.1091 1.1091 1.0102 1.0102 1.0704 0.8861 0.8861 0.8760 0.8760 0.3918 0.3918 0.6653 0.6653 0.6635 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22056.94775459 -Hartree energ DENC = -36771.84486361 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.39210963 PAW double counting = 34885.07297296 -34215.49933373 entropy T*S EENTRO = -0.01857123 eigenvalues EBANDS = -2571.27317490 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.34123208 eV energy without entropy = -444.32266085 energy(sigma->0) = -444.33504167 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1816 total energy-change (2. order) :-0.2729858E-03 (-0.5844413E-05) number of electron 325.9999764 magnetization augmentation part 9.1495929 magnetization Broyden mixing: rms(total) = 0.19993E-02 rms(broyden)= 0.19812E-02 rms(prec ) = 0.22793E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1723 3.0529 2.6248 2.0167 1.3366 1.3366 1.3186 1.3186 0.9792 0.9792 1.0348 1.0348 0.3918 0.3918 0.8662 0.8065 0.8065 0.6705 0.6705 0.6374 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22056.94775459 -Hartree energ DENC = -36771.99917725 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.39436183 PAW double counting = 34888.06234361 -34218.48895199 entropy T*S EENTRO = -0.01861694 eigenvalues EBANDS = -2571.12109313 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.34150507 eV energy without entropy = -444.32288813 energy(sigma->0) = -444.33529942 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) :-0.4013143E-03 (-0.1027416E-04) number of electron 325.9999764 magnetization augmentation part 9.1496986 magnetization Broyden mixing: rms(total) = 0.12508E-02 rms(broyden)= 0.12483E-02 rms(prec ) = 0.14913E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2453 3.9940 2.5940 2.3607 1.5882 1.5882 1.2524 1.2524 0.9825 0.9825 1.0523 1.0523 0.3918 0.3918 0.9185 0.9185 0.8061 0.8061 0.6682 0.6682 0.6372 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22056.94775459 -Hartree energ DENC = -36772.39016041 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.39685210 PAW double counting = 34888.10071626 -34218.52626202 entropy T*S EENTRO = -0.01861621 eigenvalues EBANDS = -2570.73406490 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.34190638 eV energy without entropy = -444.32329017 energy(sigma->0) = -444.33570098 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1648 total energy-change (2. order) :-0.2931141E-03 (-0.3855508E-05) number of electron 325.9999764 magnetization augmentation part 9.1488130 magnetization Broyden mixing: rms(total) = 0.14872E-02 rms(broyden)= 0.14706E-02 rms(prec ) = 0.16809E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3173 5.3969 2.5505 2.5505 1.8603 1.8603 1.1864 1.1864 0.9815 0.9815 1.0350 1.0350 1.0017 0.3918 0.3918 0.8734 0.8734 0.7489 0.7489 0.6701 0.6701 0.6684 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22056.94775459 -Hartree energ DENC = -36772.71252182 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.39909899 PAW double counting = 34888.24886186 -34218.67500566 entropy T*S EENTRO = -0.01864292 eigenvalues EBANDS = -2570.41361874 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.34219949 eV energy without entropy = -444.32355658 energy(sigma->0) = -444.33598519 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1336 total energy-change (2. order) :-0.8500525E-04 (-0.1685707E-05) number of electron 325.9999764 magnetization augmentation part 9.1489674 magnetization Broyden mixing: rms(total) = 0.11397E-02 rms(broyden)= 0.11396E-02 rms(prec ) = 0.12695E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3531 6.1077 2.7481 2.1559 2.1559 1.6537 1.2608 1.2608 1.2740 0.9716 0.9716 1.0425 1.0425 0.9710 0.9710 0.3918 0.3918 0.7871 0.7871 0.8157 0.6678 0.6678 0.6713 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22056.94775459 -Hartree energ DENC = -36772.85663108 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.39920320 PAW double counting = 34888.75334970 -34219.17933279 entropy T*S EENTRO = -0.01864356 eigenvalues EBANDS = -2570.26985877 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.34228450 eV energy without entropy = -444.32364094 energy(sigma->0) = -444.33606998 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 1064 total energy-change (2. order) :-0.3388869E-04 (-0.2742338E-06) number of electron 325.9999764 magnetization augmentation part 9.1494887 magnetization Broyden mixing: rms(total) = 0.27291E-03 rms(broyden)= 0.25202E-03 rms(prec ) = 0.29367E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3931 6.6291 2.6927 2.6927 2.0212 2.0212 1.2356 1.2356 0.9782 0.9782 1.0521 1.0521 1.1308 1.1308 0.3918 0.3918 1.0184 0.9108 0.9108 0.7819 0.7819 0.6685 0.6685 0.6658 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22056.94775459 -Hartree energ DENC = -36772.89844218 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.39808368 PAW double counting = 34888.16509538 -34218.59059987 entropy T*S EENTRO = -0.01862586 eigenvalues EBANDS = -2570.22745833 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.34231839 eV energy without entropy = -444.32369253 energy(sigma->0) = -444.33610977 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 1040 total energy-change (2. order) :-0.2800249E-04 (-0.2862237E-06) number of electron 325.9999764 magnetization augmentation part 9.1497309 magnetization Broyden mixing: rms(total) = 0.40734E-03 rms(broyden)= 0.40409E-03 rms(prec ) = 0.45877E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4078 6.9195 2.7841 2.7841 1.8342 1.8342 1.4334 1.2276 1.2276 1.2823 1.2823 0.9741 0.9741 1.0282 1.0282 0.9797 0.9797 0.3918 0.3918 0.8692 0.7795 0.7795 0.6684 0.6684 0.6658 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22056.94775459 -Hartree energ DENC = -36772.93270576 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.39818209 PAW double counting = 34888.23632333 -34218.66171301 entropy T*S EENTRO = -0.01861722 eigenvalues EBANDS = -2570.19344462 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.34234639 eV energy without entropy = -444.32372917 energy(sigma->0) = -444.33614065 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 952 total energy-change (2. order) :-0.1321113E-04 (-0.8443758E-07) number of electron 325.9999764 magnetization augmentation part 9.1496864 magnetization Broyden mixing: rms(total) = 0.31626E-03 rms(broyden)= 0.31625E-03 rms(prec ) = 0.35797E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4453 7.2597 2.9835 2.9835 2.2348 1.7918 1.7918 1.2199 1.2199 0.9759 0.9759 1.0436 1.0436 1.2306 1.2306 0.3918 0.3918 0.9616 0.9616 0.9455 0.9455 0.6683 0.6683 0.7741 0.7741 0.6657 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22056.94775459 -Hartree energ DENC = -36772.94542086 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.39832403 PAW double counting = 34888.41422470 -34218.83980608 entropy T*S EENTRO = -0.01861821 eigenvalues EBANDS = -2570.18069199 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.34235960 eV energy without entropy = -444.32374139 energy(sigma->0) = -444.33615353 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 976 total energy-change (2. order) :-0.9740412E-05 (-0.1000218E-06) number of electron 325.9999764 magnetization augmentation part 9.1496864 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22056.94775459 -Hartree energ DENC = -36772.95198338 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.39823861 PAW double counting = 34888.47200662 -34218.89773442 entropy T*S EENTRO = -0.01862046 eigenvalues EBANDS = -2570.17390511 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.34236934 eV energy without entropy = -444.32374888 energy(sigma->0) = -444.33616252 -------------------------------------------------------------------------------------------------------- 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 -89.6091 2 -89.6547 3 -89.6095 4 -89.6202 5 -89.7435 6 -89.7603 7 -89.4823 8 -89.9542 9 -89.4838 10 -89.9469 11 -90.5095 12 -89.5826 13 -89.6224 14 -89.5887 15 -89.6698 16 -89.7439 17 -89.7540 18 -89.5930 19 -89.9436 20 -89.6068 21 -89.9547 22 -89.6075 23 -89.6646 24 -89.6092 25 -89.6200 26 -89.8771 27 -89.7286 28 -89.4570 29 -89.9566 30 -89.4730 31 -89.9466 32 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-.566E+02 0.249E+03 0.764E+03 0.498E+02 -.414E+02 -.137E+02 0.677E+01 -.134E-03 -.125E-02 0.169E-03 -.392E+02 -.765E+03 0.332E+03 0.486E+02 0.784E+03 -.376E+03 -.944E+01 -.185E+02 0.434E+02 0.510E-04 -.120E-02 0.705E-04 0.490E+02 -.782E+03 -.328E+03 -.590E+02 0.800E+03 0.371E+03 0.100E+02 -.180E+02 -.431E+02 0.605E-04 -.977E-03 -.933E-04 0.198E+03 -.745E+03 0.515E+02 -.238E+03 0.757E+03 -.447E+02 0.401E+02 -.126E+02 -.696E+01 0.230E-03 -.144E-02 0.623E-04 0.161E+03 -.768E+03 -.197E+03 -.170E+03 0.777E+03 0.208E+03 0.913E+01 -.883E+01 -.108E+02 -.107E-02 0.130E-02 0.189E-02 -.194E+03 -.702E+03 0.246E+03 0.204E+03 0.702E+03 -.258E+03 -.103E+02 0.689E-01 0.121E+02 0.208E-02 0.268E-04 -.261E-02 ----------------------------------------------------------------------------------------------- -.705E+02 0.798E+00 0.628E+01 -.256E-12 -.909E-12 -.568E-13 0.705E+02 -.804E+00 -.631E+01 -.707E-04 -.234E-01 -.216E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.49928 7.77252 0.68525 0.003488 -0.000493 -0.002750 6.50147 9.75317 4.81927 0.007009 0.003755 0.014626 0.75100 7.77124 2.09158 0.001299 0.002060 0.007835 0.75280 9.70121 3.44534 0.003518 0.012620 -0.005131 6.54888 13.70117 4.71973 0.008784 0.033829 0.027944 0.79446 13.60957 3.34263 -0.039000 -0.014551 -0.038941 6.50788 11.60691 0.70511 0.024719 0.026800 -0.017119 6.47222 5.80187 4.79045 0.000339 -0.000905 0.002338 0.76219 11.60754 2.09132 -0.005657 0.009787 0.008788 0.72440 5.78421 3.40447 0.002049 -0.001956 -0.000928 2.58770 16.63787 5.68584 0.032573 -0.084298 0.028956 6.50117 7.78803 6.11706 -0.000404 0.000733 -0.004528 6.50703 9.70877 10.17627 -0.000985 0.013936 0.008031 0.75372 7.79504 7.51534 0.004382 0.009095 0.004408 0.76063 9.77177 8.80274 0.001816 0.014979 -0.017177 6.50786 13.60358 10.27958 0.022321 -0.001885 0.046014 0.76006 13.70162 8.92245 0.035791 0.330171 -0.174627 6.51345 11.75124 6.09682 0.002744 0.003543 0.017736 6.47268 5.78259 10.21587 0.000023 -0.001833 0.001849 0.75748 11.76996 7.51228 0.002465 -0.030489 -0.022928 0.72552 5.80324 8.83233 0.001616 -0.000294 -0.002481 2.66677 7.77199 0.68567 -0.000432 -0.000806 -0.002598 2.67178 9.74967 4.81560 -0.009210 0.013171 0.024798 4.58304 7.77120 2.09003 -0.000153 -0.003973 0.004417 4.58881 9.69947 3.44411 -0.006363 0.016951 -0.008073 2.72119 13.65915 4.69432 -0.014417 0.004651 0.007385 4.63988 13.61883 3.34117 0.044170 -0.028296 -0.050523 2.68054 11.60332 0.71522 -0.011171 -0.004775 0.007123 2.64110 5.79804 4.78942 0.000830 0.004907 0.004415 4.59896 11.61131 2.09746 0.016245 0.013214 -0.018239 4.55671 5.78492 3.40323 -0.000253 -0.004287 0.000094 2.66845 7.78411 6.11647 0.003094 0.012805 -0.011868 2.67456 9.71004 10.18049 -0.000876 0.001537 0.002857 4.58473 7.79222 7.51370 -0.000123 0.003545 0.011123 4.59029 9.76619 8.80384 -0.001540 -0.008987 -0.011178 2.66508 13.59168 10.29770 0.028333 -0.012484 0.053175 4.57282 13.65534 8.93357 0.019813 0.031811 -0.003029 2.67666 11.74367 6.10456 -0.008567 -0.050639 0.025034 2.64058 5.78198 10.21691 0.001200 -0.001511 0.000803 4.59661 11.75319 7.50462 -0.009991 -0.049294 -0.027490 4.55648 5.80185 8.83261 0.001495 0.001756 -0.005781 4.61068 16.67353 8.04418 0.006780 -0.064650 0.024148 2.76510 15.02332 5.62490 -0.102095 -0.115112 0.000503 0.85514 14.93307 2.30052 0.001458 0.000655 0.014423 2.55724 4.50081 5.86686 0.001187 0.003963 -0.004082 0.63966 4.47554 2.34080 0.000824 -0.001108 0.003710 2.77270 14.90913 0.50206 -0.008066 -0.005989 -0.011685 0.92428 15.14416 8.09475 0.414967 -0.727590 0.249602 2.55595 4.47508 0.44519 0.001487 -0.000524 -0.003415 0.64162 4.51360 7.74598 0.001524 -0.001071 0.004997 6.49679 15.07065 5.65402 -0.033790 -0.065428 -0.029884 4.70439 14.92710 2.28522 -0.002047 0.002988 0.018284 6.38796 4.50646 5.86977 0.000899 -0.000212 -0.004049 4.47287 4.47588 2.33993 0.000845 -0.000737 0.004521 6.60517 14.92622 0.48201 -0.007302 0.010367 -0.014126 4.54296 15.04845 8.04888 0.016989 -0.092922 0.071539 6.38885 4.47635 0.44487 0.000338 -0.001393 -0.003774 4.47230 4.51140 7.74733 0.001599 -0.000673 0.004831 0.09083 15.02404 1.64582 -0.001662 -0.009529 0.011687 7.14878 4.42370 6.52180 0.002920 0.000661 0.000926 1.39847 4.38783 1.68897 0.003065 0.000936 -0.002004 2.00664 15.02642 1.14884 -0.000188 0.007612 0.007179 0.19037 15.76030 7.98388 -0.533026 0.361777 -0.015051 7.14691 4.38998 1.09803 0.003234 0.000900 0.001178 1.40315 4.42731 7.09539 0.003790 -0.000905 -0.002130 7.22138 15.72952 5.63770 -0.002850 0.024277 -0.031570 3.93053 15.02614 1.64182 -0.004354 -0.003605 0.013367 3.31725 4.41762 6.51952 0.003843 0.002964 0.001208 5.23113 4.38869 1.68729 0.002663 0.001708 -0.000527 5.84024 15.03229 1.13604 -0.003702 -0.001112 -0.003548 3.31464 4.38804 1.09735 0.003622 0.001443 0.002528 5.23368 4.42704 7.09616 0.003394 -0.000021 -0.001356 3.49425 18.33226 6.93406 -0.036008 0.143734 0.029527 3.53985 17.29668 6.90436 0.007018 -0.062163 0.000566 6.16149 17.06313 7.81983 -0.093143 -0.009605 -0.020668 2.88709 17.21982 4.23042 0.006239 0.070557 0.017350 4.28954 17.24692 9.50079 0.026309 -0.033083 0.006093 1.01296 16.95700 5.90425 0.058529 -0.047093 -0.114707 3.33240 20.06650 7.13949 0.050094 0.067279 -0.059146 4.37792 19.75325 5.90329 0.043642 0.278803 -0.050806 ----------------------------------------------------------------------------------- total drift: -0.010307 -0.029784 -0.030773 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -444.3423693427 eV energy without entropy= -444.3237488848 energy(sigma->0) = -444.33616252 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.925 0.061 1.709 3 0.724 0.926 0.057 1.707 4 0.723 0.931 0.062 1.716 5 0.704 0.924 0.163 1.791 6 0.709 0.928 0.151 1.787 7 0.726 0.937 0.059 1.722 8 0.706 0.915 0.148 1.769 9 0.725 0.938 0.059 1.722 10 0.706 0.917 0.148 1.771 11 0.628 0.956 0.485 2.070 12 0.725 0.926 0.057 1.708 13 0.723 0.931 0.062 1.716 14 0.725 0.925 0.057 1.707 15 0.724 0.922 0.060 1.705 16 0.709 0.927 0.151 1.788 17 0.705 0.919 0.157 1.781 18 0.726 0.919 0.055 1.700 19 0.706 0.918 0.148 1.772 20 0.726 0.916 0.055 1.697 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 1.707 24 0.724 0.926 0.057 1.707 25 0.723 0.932 0.062 1.717 26 0.704 0.921 0.167 1.792 27 0.709 0.928 0.152 1.789 28 0.725 0.941 0.059 1.726 29 0.706 0.915 0.148 1.769 30 0.725 0.938 0.059 1.723 31 0.706 0.917 0.148 1.771 32 0.725 0.926 0.057 1.708 33 0.723 0.930 0.062 1.716 34 0.725 0.926 0.057 1.708 35 0.723 0.923 0.060 1.707 36 0.710 0.931 0.152 1.793 37 0.704 0.921 0.167 1.792 38 0.725 0.920 0.056 1.700 39 0.706 0.918 0.148 1.772 40 0.724 0.920 0.056 1.700 41 0.706 0.916 0.148 1.770 42 0.628 0.956 0.487 2.071 43 1.236 2.977 0.005 4.218 44 1.247 2.934 0.009 4.190 45 1.247 2.932 0.009 4.188 46 1.247 2.932 0.009 4.188 47 1.247 2.936 0.009 4.192 48 1.245 2.943 0.010 4.198 49 1.247 2.931 0.009 4.188 50 1.247 2.932 0.009 4.188 51 1.245 2.941 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 4.188 55 1.247 2.934 0.009 4.190 56 1.236 2.977 0.005 4.218 57 1.247 2.932 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 0.152 0.006 0.000 0.158 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 0.136 0.006 0.000 0.142 68 0.139 0.006 0.000 0.145 69 0.139 0.006 0.000 0.145 70 0.136 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 0.151 74 0.960 2.272 0.008 3.240 75 1.472 3.752 0.005 5.230 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 3.549 0.003 5.057 -------------------------------------------------- tot 61.83 110.40 5.00 177.23 total amount of memory used by VASP MPI-rank0 810207. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9192. 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): 813.720 User time (sec): 811.844 System time (sec): 1.876 Elapsed time (sec): 813.795 Maximum memory used (kb): 1602076. Average memory used (kb): N/A Minor page faults: 175375 Major page faults: 0 Voluntary context switches: 8425