vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.19 20:03:57 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 0.849 0.385 0.445- 12 2.35 4 2.36 25 2.36 18 2.37 3 0.098 0.307 0.193- 4 2.36 22 2.38 1 2.38 10 2.38 4 0.099 0.383 0.318- 9 2.34 3 2.36 2 2.36 23 2.36 5 0.856 0.541 0.437- 51 1.65 6 2.36 27 2.37 18 2.38 6 0.103 0.537 0.307- 44 1.68 9 2.35 5 2.36 26 2.36 7 0.850 0.459 0.064- 13 2.34 16 2.36 9 2.37 30 2.37 8 0.845 0.229 0.442- 53 1.69 10 2.37 31 2.37 12 2.39 9 0.100 0.458 0.193- 4 2.34 6 2.35 28 2.36 7 2.37 10 0.095 0.229 0.314- 46 1.69 8 2.37 29 2.37 3 2.38 11 0.337 0.658 0.523- 76 1.59 78 1.62 43 1.65 74 1.68 12 0.849 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39 13 0.849 0.384 0.939- 7 2.34 35 2.36 1 2.36 15 2.36 14 0.099 0.308 0.694- 15 2.36 12 2.37 32 2.37 21 2.39 15 0.099 0.386 0.812- 33 2.36 13 2.36 14 2.36 20 2.38 16 0.850 0.538 0.949- 55 1.68 17 2.36 7 2.36 37 2.37 17 0.101 0.542 0.824- 48 1.65 36 2.35 16 2.36 20 2.39 18 0.850 0.464 0.563- 2 2.37 20 2.38 40 2.38 5 2.38 19 0.845 0.228 0.943- 57 1.69 41 2.37 21 2.37 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 2.37 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 0.445- 32 2.36 4 2.36 25 2.36 38 2.37 24 0.598 0.307 0.193- 25 2.36 22 2.38 1 2.38 31 2.38 25 0.599 0.383 0.318- 30 2.34 24 2.36 2 2.36 23 2.36 26 0.354 0.540 0.434- 43 1.64 6 2.36 27 2.36 38 2.38 27 0.606 0.538 0.308- 52 1.68 30 2.36 26 2.36 5 2.37 28 0.350 0.458 0.066- 33 2.34 36 2.34 9 2.36 30 2.37 29 0.345 0.229 0.442- 45 1.69 31 2.37 10 2.37 32 2.39 30 0.601 0.459 0.194- 25 2.34 27 2.36 28 2.37 7 2.37 31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38 32 0.349 0.308 0.564- 23 2.36 34 2.37 14 2.37 29 2.39 33 0.349 0.384 0.939- 28 2.34 22 2.36 35 2.36 15 2.36 34 0.598 0.308 0.694- 35 2.36 12 2.37 32 2.37 41 2.39 35 0.599 0.386 0.812- 34 2.36 33 2.36 13 2.36 40 2.37 36 0.349 0.537 0.952- 47 1.68 28 2.34 37 2.35 17 2.35 37 0.597 0.540 0.824- 56 1.64 36 2.35 16 2.37 40 2.38 38 0.349 0.464 0.563- 23 2.37 26 2.38 40 2.38 20 2.38 39 0.345 0.228 0.943- 49 1.69 21 2.36 41 2.37 22 2.38 40 0.599 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 2.37 39 2.37 34 2.39 42 0.603 0.660 0.740- 77 1.60 75 1.60 56 1.65 74 1.70 43 0.353 0.593 0.521- 26 1.64 11 1.65 44 0.111 0.590 0.212- 59 1.01 6 1.68 45 0.334 0.178 0.541- 68 1.01 29 1.69 46 0.084 0.177 0.216- 61 1.00 10 1.69 47 0.363 0.589 0.047- 62 1.01 36 1.68 48 0.127 0.599 0.752- 63 0.98 17 1.65 49 0.334 0.177 0.041- 71 1.00 39 1.69 50 0.084 0.179 0.715- 65 1.01 21 1.69 51 0.854 0.594 0.527- 66 0.98 5 1.65 52 0.614 0.590 0.211- 67 1.01 27 1.68 53 0.834 0.178 0.541- 60 1.01 8 1.69 54 0.584 0.177 0.216- 69 1.00 31 1.69 55 0.862 0.590 0.045- 70 1.01 16 1.68 56 0.595 0.595 0.743- 37 1.64 42 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 0.151- 44 1.01 60 0.933 0.175 0.602- 53 1.01 61 0.183 0.173 0.156- 46 1.00 62 0.262 0.594 0.106- 47 1.01 63 0.030 0.623 0.735- 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 0.622 0.519- 51 0.98 67 0.513 0.594 0.152- 52 1.01 68 0.433 0.174 0.601- 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 0.436 0.746 0.655- 79 0.99 74 0.468 0.685 0.631- 11 1.68 42 1.70 75 0.804 0.675 0.720- 42 1.60 76 0.361 0.679 0.386- 11 1.59 77 0.557 0.680 0.876- 42 1.60 78 0.132 0.668 0.549- 11 1.62 79 0.415 0.784 0.677- 73 0.99 80 0.593 0.745 0.513- 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) 0.848360090 0.307070390 0.063012120 0.848791680 0.385170790 0.444791090 0.098334630 0.307007630 0.193055830 0.098596910 0.383190380 0.317927010 0.855897280 0.541135440 0.436706270 0.103459410 0.537457200 0.307299990 0.849829520 0.458774920 0.064425120 0.845059910 0.229288060 0.442209110 0.099526380 0.458473490 0.193079640 0.094910680 0.228539590 0.313904980 0.337219750 0.658176740 0.522624220 0.848769670 0.307661190 0.564502120 0.849137860 0.383634070 0.938995890 0.098858560 0.308188760 0.693818280 0.099468610 0.386440600 0.812223940 0.850183900 0.537745630 0.948626180 0.101348890 0.541573890 0.823701300 0.850079430 0.464030150 0.562743070 0.845007800 0.228462950 0.942723500 0.099216290 0.465349460 0.693392760 0.095113150 0.229346350 0.814824290 0.348299210 0.307040130 0.063005290 0.348683760 0.385418000 0.444737710 0.598285680 0.307024860 0.192985560 0.598871360 0.383226230 0.317899720 0.354082030 0.539925890 0.433978350 0.606130880 0.538273080 0.308310460 0.350233930 0.458180680 0.066323180 0.345029520 0.229138390 0.442051250 0.600950320 0.458848910 0.193891760 0.595075680 0.228611000 0.313941860 0.348558430 0.307692920 0.564124870 0.349291650 0.383600190 0.939384880 0.598498320 0.307923570 0.693560940 0.598986500 0.385901330 0.812206520 0.349185630 0.536677270 0.951621210 0.596975220 0.539908550 0.823613670 0.348976170 0.464051930 0.562981910 0.345037900 0.228433020 0.942798090 0.599380810 0.464388080 0.692446090 0.595005630 0.229229930 0.814748090 0.602959460 0.660126550 0.739717740 0.353264180 0.593154950 0.520598960 0.111365550 0.589623750 0.211670460 0.334011010 0.177911380 0.541193690 0.083688040 0.176892520 0.215946770 0.362530760 0.588693230 0.047070460 0.126868950 0.598778680 0.752432120 0.333819960 0.176924060 0.041106950 0.084024050 0.178542020 0.714509800 0.854139530 0.593751350 0.526551390 0.614343860 0.589811030 0.211250780 0.833835540 0.178112320 0.541466170 0.583988200 0.177006680 0.215889840 0.861598750 0.589622030 0.044871880 0.595193670 0.595025190 0.743408130 0.833912670 0.176958300 0.041041280 0.583930810 0.178339250 0.714709680 0.011605240 0.593458440 0.151364060 0.933125670 0.174687610 0.601555910 0.182714430 0.173266790 0.155864070 0.262340910 0.593845170 0.106295090 0.029563020 0.622568910 0.735117640 0.932910570 0.173364920 0.101177190 0.183438830 0.174913330 0.654580180 0.940139780 0.622343590 0.519357940 0.513074670 0.593988930 0.152234080 0.433203060 0.174399550 0.601311160 0.682953480 0.173410020 0.155745200 0.761766220 0.594204550 0.105050540 0.432837580 0.173345520 0.101211930 0.683277400 0.174824260 0.654682180 0.435975720 0.746199090 0.654717620 0.467665430 0.685126020 0.630619180 0.804476600 0.674618410 0.720474820 0.361109230 0.679192500 0.385736850 0.557428800 0.680099590 0.875664720 0.132103420 0.668464550 0.548780520 0.415201940 0.783705730 0.677431190 0.592946660 0.744921860 0.512645100 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) 0.84836009 0.30707039 0.06301212 0.84879168 0.38517079 0.44479109 0.09833463 0.30700763 0.19305583 0.09859691 0.38319038 0.31792701 0.85589728 0.54113544 0.43670627 0.10345941 0.53745720 0.30729999 0.84982952 0.45877492 0.06442512 0.84505991 0.22928806 0.44220911 0.09952638 0.45847349 0.19307964 0.09491068 0.22853959 0.31390498 0.33721975 0.65817674 0.52262422 0.84876967 0.30766119 0.56450212 0.84913786 0.38363407 0.93899589 0.09885856 0.30818876 0.69381828 0.09946861 0.38644060 0.81222394 0.85018390 0.53774563 0.94862618 0.10134889 0.54157389 0.82370130 0.85007943 0.46403015 0.56274307 0.84500780 0.22846295 0.94272350 0.09921629 0.46534946 0.69339276 0.09511315 0.22934635 0.81482429 0.34829921 0.30704013 0.06300529 0.34868376 0.38541800 0.44473771 0.59828568 0.30702486 0.19298556 0.59887136 0.38322623 0.31789972 0.35408203 0.53992589 0.43397835 0.60613088 0.53827308 0.30831046 0.35023393 0.45818068 0.06632318 0.34502952 0.22913839 0.44205125 0.60095032 0.45884891 0.19389176 0.59507568 0.22861100 0.31394186 0.34855843 0.30769292 0.56412487 0.34929165 0.38360019 0.93938488 0.59849832 0.30792357 0.69356094 0.59898650 0.38590133 0.81220652 0.34918563 0.53667727 0.95162121 0.59697522 0.53990855 0.82361367 0.34897617 0.46405193 0.56298191 0.34503790 0.22843302 0.94279809 0.59938081 0.46438808 0.69244609 0.59500563 0.22922993 0.81474809 0.60295946 0.66012655 0.73971774 0.35326418 0.59315495 0.52059896 0.11136555 0.58962375 0.21167046 0.33401101 0.17791138 0.54119369 0.08368804 0.17689252 0.21594677 0.36253076 0.58869323 0.04707046 0.12686895 0.59877868 0.75243212 0.33381996 0.17692406 0.04110695 0.08402405 0.17854202 0.71450980 0.85413953 0.59375135 0.52655139 0.61434386 0.58981103 0.21125078 0.83383554 0.17811232 0.54146617 0.58398820 0.17700668 0.21588984 0.86159875 0.58962203 0.04487188 0.59519367 0.59502519 0.74340813 0.83391267 0.17695830 0.04104128 0.58393081 0.17833925 0.71470968 0.01160524 0.59345844 0.15136406 0.93312567 0.17468761 0.60155591 0.18271443 0.17326679 0.15586407 0.26234091 0.59384517 0.10629509 0.02956302 0.62256891 0.73511764 0.93291057 0.17336492 0.10117719 0.18343883 0.17491333 0.65458018 0.94013978 0.62234359 0.51935794 0.51307467 0.59398893 0.15223408 0.43320306 0.17439955 0.60131116 0.68295348 0.17341002 0.15574520 0.76176622 0.59420455 0.10505054 0.43283758 0.17334552 0.10121193 0.68327740 0.17482426 0.65468218 0.43597572 0.74619909 0.65471762 0.46766543 0.68512602 0.63061918 0.80447660 0.67461841 0.72047482 0.36110923 0.67919250 0.38573685 0.55742880 0.68009959 0.87566472 0.13210342 0.66846455 0.54878052 0.41520194 0.78370573 0.67743119 0.59294666 0.74492186 0.51264510 position of ions in cartesian coordinates (Angst): 6.50106821 7.77692611 0.68287873 6.50437552 9.75491246 4.82031669 0.75354810 7.77533664 2.09219622 0.75555798 9.70475620 3.44545767 6.55882645 13.70490438 4.73269939 0.79281980 13.61174854 3.33028989 6.51232859 11.61902538 0.69819178 6.47577860 5.80699527 4.79233510 0.76268060 11.61139130 2.09245426 0.72731003 5.78803936 3.40186988 2.58414867 16.66911575 5.66381455 6.50420686 7.79188883 6.11765624 6.50702833 9.71599318 10.17614260 0.75756303 7.80525017 7.51908909 0.76223791 9.78707192 8.80228202 6.51504424 13.61905337 10.28050856 0.77664668 13.71600865 8.92666515 6.51424368 11.75212038 6.09859296 6.47537927 5.78609836 10.21653968 0.76030435 11.78553349 7.51447762 0.72886158 5.80847153 8.83046269 2.66905168 7.77615974 0.68280471 2.67199852 9.76117335 4.81973820 4.58472299 7.77577301 2.09143469 4.58921112 9.70566415 3.44516192 2.71336600 13.67427108 4.70313621 4.64484155 13.63241168 3.34124062 2.68387763 11.60397554 0.71876155 2.64399571 5.80320469 4.79062433 4.60514240 11.62089926 2.10125541 4.56012444 5.78984791 3.40226956 2.67103810 7.79269243 6.11356789 2.67665684 9.71513513 10.18035818 4.58635248 7.79853392 7.51630023 4.59009345 9.77341426 8.80209323 2.67584440 13.59199588 10.31296647 4.57468081 13.67383192 8.92571548 2.67423929 11.75267199 6.10118133 2.64405993 5.78534035 10.21734803 4.59311509 11.76118539 7.50421831 4.55958764 5.80552305 8.82963689 4.62053864 16.71849703 8.01651347 2.70709874 15.02236089 5.64186629 0.85340535 14.93292902 2.29392781 2.55955977 4.50581919 5.86505673 0.64130982 4.48001534 2.34027129 2.77810947 14.90936248 0.51011481 0.97220945 15.16478861 8.15430252 2.55809574 4.48081413 0.44548670 0.64388470 4.52179091 7.74332848 6.54535663 15.03746544 5.70637432 4.70777843 14.93767211 2.28937963 6.38976513 4.51090824 5.86800967 4.47515998 4.48290658 2.33965433 6.60251738 14.93288546 0.48628823 4.56102861 15.06972697 8.05650719 6.39035618 4.48168130 0.44477502 4.47472019 4.51665551 7.74549463 0.08893211 15.03004714 1.64037167 7.15063532 4.42417335 6.51921780 1.40015895 4.38818938 1.68913945 2.01034463 15.03984154 1.15194753 0.22654438 15.76730473 7.96666100 7.14898699 4.39067464 1.09648351 1.40571010 4.42988998 7.09385560 7.20438515 15.76159823 5.62841703 3.93174250 15.04348244 1.64980031 3.31967837 4.41687788 6.51656538 5.23354081 4.39181685 1.68785123 5.83749072 15.04894327 1.13846002 3.31687766 4.39018331 1.09686000 5.23602304 4.42763417 7.09496100 3.34092554 18.89838739 7.09534507 3.58376696 17.35163861 6.83418401 6.16478463 17.08552078 7.80797295 2.76721614 17.20136509 4.18033054 4.27163264 17.22433824 9.48980624 1.01232172 16.92966689 5.94727718 3.18173399 19.84828806 7.34149794 4.54380955 18.86604001 5.55566824 -------------------------------------------------------------------------------------------------------- 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 810222. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9207. 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 4211 (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) : 0.2088819E+04 (-0.1161059E+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 = 22708.92483607 -Hartree energ DENC = -36889.80633623 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.57142722 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00425104 eigenvalues EBANDS = -539.96283781 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2088.81869318 eV energy without entropy = 2088.81444214 energy(sigma->0) = 2088.81727616 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2136 total energy-change (2. order) :-0.2230388E+04 (-0.2142397E+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 = 22708.92483607 -Hartree energ DENC = -36889.80633623 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.57142722 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.00428391 eigenvalues EBANDS = -2770.34203405 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -141.56903801 eV energy without entropy = -141.56475410 energy(sigma->0) = -141.56761004 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1864 total energy-change (2. order) :-0.3241296E+03 (-0.3205790E+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 = 22708.92483607 -Hartree energ DENC = -36889.80633623 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.57142722 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03226667 eigenvalues EBANDS = -3094.44364891 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -465.69863563 eV energy without entropy = -465.66636896 energy(sigma->0) = -465.68788007 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1936 total energy-change (2. order) :-0.1245806E+02 (-0.1240679E+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 = 22708.92483607 -Hartree energ DENC = -36889.80633623 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.57142722 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03113378 eigenvalues EBANDS = -3106.90283982 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -478.15669365 eV energy without entropy = -478.12555987 energy(sigma->0) = -478.14631572 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2152 total energy-change (2. order) :-0.4761024E+00 (-0.4758345E+00) number of electron 325.9999782 magnetization augmentation part 12.2471326 magnetization Broyden mixing: rms(total) = 0.42973E+01 rms(broyden)= 0.42941E+01 rms(prec ) = 0.44939E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22708.92483607 -Hartree energ DENC = -36889.80633623 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.57142722 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03121274 eigenvalues EBANDS = -3107.37886322 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -478.63279602 eV energy without entropy = -478.60158327 energy(sigma->0) = -478.62239177 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2040 total energy-change (2. order) : 0.3064335E+02 (-0.1468695E+02) number of electron 325.9999830 magnetization augmentation part 8.4330261 magnetization Broyden mixing: rms(total) = 0.38123E+01 rms(broyden)= 0.38101E+01 rms(prec ) = 0.41050E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5889 0.5889 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22708.92483607 -Hartree energ DENC = -37287.34872592 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.23007076 PAW double counting = 19930.52617488 -19261.75177535 entropy T*S EENTRO = -0.01045073 eigenvalues EBANDS = -2699.44145140 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -447.98944748 eV energy without entropy = -447.97899676 energy(sigma->0) = -447.98596391 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1912 total energy-change (2. order) :-0.6205376E+01 (-0.2697685E+02) number of electron 325.9999809 magnetization augmentation part 9.4241592 magnetization Broyden mixing: rms(total) = 0.20751E+01 rms(broyden)= 0.20724E+01 rms(prec ) = 0.21936E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7799 1.1582 0.4017 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22708.92483607 -Hartree energ DENC = -37316.99581578 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.10894010 PAW double counting = 23983.50516481 -23313.46261474 entropy T*S EENTRO = -0.02787243 eigenvalues EBANDS = -2677.12933572 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -454.19482348 eV energy without entropy = -454.16695105 energy(sigma->0) = -454.18553267 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 1784 total energy-change (2. order) : 0.6020092E+01 (-0.8881922E+00) number of electron 325.9999810 magnetization augmentation part 9.5082209 magnetization Broyden mixing: rms(total) = 0.12939E+01 rms(broyden)= 0.12936E+01 rms(prec ) = 0.14046E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1619 0.4567 0.9574 2.0717 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22708.92483607 -Hartree energ DENC = -37360.06824342 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.41417019 PAW double counting = 29235.69351637 -28566.20791590 entropy T*S EENTRO = 0.01471782 eigenvalues EBANDS = -2631.82768717 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -448.17473183 eV energy without entropy = -448.18944965 energy(sigma->0) = -448.17963777 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.1688326E+01 (-0.2570003E+01) number of electron 325.9999819 magnetization augmentation part 8.9546085 magnetization Broyden mixing: rms(total) = 0.96596E+00 rms(broyden)= 0.96093E+00 rms(prec ) = 0.10348E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9441 2.0624 0.9910 0.4338 0.2894 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22708.92483607 -Hartree energ DENC = -37387.29697257 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.48256354 PAW double counting = 35089.20098626 -34420.81022184 entropy T*S EENTRO = 0.01515428 eigenvalues EBANDS = -2607.88462571 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.48640577 eV energy without entropy = -446.50156004 energy(sigma->0) = -446.49145719 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 1880 total energy-change (2. order) : 0.7624012E+00 (-0.4736353E+00) number of electron 325.9999822 magnetization augmentation part 8.8908120 magnetization Broyden mixing: rms(total) = 0.10406E+01 rms(broyden)= 0.10399E+01 rms(prec ) = 0.11043E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8480 1.9956 0.9836 0.4458 0.4074 0.4074 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22708.92483607 -Hartree energ DENC = -37388.75456351 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.60900482 PAW double counting = 35281.88195435 -34613.31566384 entropy T*S EENTRO = 0.01901601 eigenvalues EBANDS = -2605.97046264 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.72400453 eV energy without entropy = -445.74302054 energy(sigma->0) = -445.73034320 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) : 0.7706857E+00 (-0.8498984E-01) number of electron 325.9999818 magnetization augmentation part 9.0055808 magnetization Broyden mixing: rms(total) = 0.72020E+00 rms(broyden)= 0.71984E+00 rms(prec ) = 0.78156E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8730 1.8478 0.9559 0.8218 0.8218 0.4628 0.3276 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22708.92483607 -Hartree energ DENC = -37387.44972953 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.24923550 PAW double counting = 34854.02687167 -34185.18439985 entropy T*S EENTRO = 0.02087736 eigenvalues EBANDS = -2606.42288425 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.95331882 eV energy without entropy = -444.97419619 energy(sigma->0) = -444.96027794 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 2192 total energy-change (2. order) : 0.9011869E-01 (-0.7762099E+00) number of electron 325.9999812 magnetization augmentation part 9.4646004 magnetization Broyden mixing: rms(total) = 0.70683E+00 rms(broyden)= 0.70050E+00 rms(prec ) = 0.81866E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8985 2.1598 0.9294 0.9294 0.7648 0.7648 0.4505 0.2907 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22708.92483607 -Hartree energ DENC = -37386.69227258 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.78380996 PAW double counting = 34093.99962396 -33424.76636482 entropy T*S EENTRO = -0.01225668 eigenvalues EBANDS = -2606.98245023 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.86320013 eV energy without entropy = -444.85094344 energy(sigma->0) = -444.85911457 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 2128 total energy-change (2. order) : 0.1529732E+00 (-0.9482470E-01) number of electron 325.9999822 magnetization augmentation part 8.9714434 magnetization Broyden mixing: rms(total) = 0.72132E+00 rms(broyden)= 0.71480E+00 rms(prec ) = 0.77045E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8758 2.2390 1.0597 1.0597 0.6923 0.6923 0.5558 0.4059 0.3013 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22708.92483607 -Hartree energ DENC = -37390.24395906 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.05953165 PAW double counting = 35029.78465406 -34360.63658554 entropy T*S EENTRO = 0.04856200 eigenvalues EBANDS = -2604.52914030 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.71022691 eV energy without entropy = -444.75878891 energy(sigma->0) = -444.72641424 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 1880 total energy-change (2. order) : 0.4568564E+00 (-0.1214278E+00) number of electron 325.9999814 magnetization augmentation part 9.0618487 magnetization Broyden mixing: rms(total) = 0.27129E+00 rms(broyden)= 0.26624E+00 rms(prec ) = 0.28568E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7995 2.1968 1.0660 1.0660 0.7851 0.5967 0.5967 0.4165 0.3016 0.1702 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22708.92483607 -Hartree energ DENC = -37390.03821176 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.13580829 PAW double counting = 34793.18643953 -34123.82175080 entropy T*S EENTRO = -0.07058610 eigenvalues EBANDS = -2604.45177994 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.25337050 eV energy without entropy = -444.18278440 energy(sigma->0) = -444.22984180 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 1840 total energy-change (2. order) :-0.1338697E-01 (-0.2907031E-01) number of electron 325.9999817 magnetization augmentation part 9.1758139 magnetization Broyden mixing: rms(total) = 0.96996E-01 rms(broyden)= 0.94906E-01 rms(prec ) = 0.10264E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8907 2.1167 2.1167 0.9060 0.9060 0.7028 0.7028 0.5868 0.3995 0.2970 0.1722 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22708.92483607 -Hartree energ DENC = -37389.51590538 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.00004301 PAW double counting = 34743.49614550 -34074.07826942 entropy T*S EENTRO = -0.04060189 eigenvalues EBANDS = -2604.93487957 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.26675747 eV energy without entropy = -444.22615558 energy(sigma->0) = -444.25322351 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 2288 total energy-change (2. order) :-0.2378360E+00 (-0.1368594E+00) number of electron 325.9999812 magnetization augmentation part 9.4265052 magnetization Broyden mixing: rms(total) = 0.69818E+00 rms(broyden)= 0.69559E+00 rms(prec ) = 0.78099E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9303 2.3735 2.3735 0.9486 0.9486 0.9884 0.7377 0.4747 0.4747 0.4440 0.3057 0.1641 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22708.92483607 -Hartree energ DENC = -37384.85364725 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.85839863 PAW double counting = 34486.87978643 -33817.31026086 entropy T*S EENTRO = -0.01478719 eigenvalues EBANDS = -2609.87079355 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.50459351 eV energy without entropy = -444.48980632 energy(sigma->0) = -444.49966445 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) : 0.2593663E+00 (-0.2973896E-01) number of electron 325.9999813 magnetization augmentation part 9.2284803 magnetization Broyden mixing: rms(total) = 0.29956E+00 rms(broyden)= 0.29865E+00 rms(prec ) = 0.32105E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9178 2.0297 2.0297 1.8976 0.9394 0.9394 0.7727 0.4784 0.4784 0.5304 0.4430 0.3062 0.1684 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22708.92483607 -Hartree energ DENC = -37382.14513346 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.01175398 PAW double counting = 34544.74190291 -33875.17091263 entropy T*S EENTRO = -0.07995534 eigenvalues EBANDS = -2612.40959296 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.24522721 eV energy without entropy = -444.16527187 energy(sigma->0) = -444.21857543 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2072 total energy-change (2. order) :-0.3032831E-01 (-0.4499487E-01) number of electron 325.9999818 magnetization augmentation part 9.1483053 magnetization Broyden mixing: rms(total) = 0.19265E+00 rms(broyden)= 0.18581E+00 rms(prec ) = 0.20274E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8959 2.5243 1.3012 1.3012 1.1458 1.1458 0.8905 0.8905 0.6054 0.4678 0.4678 0.4323 0.3058 0.1684 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22708.92483607 -Hartree energ DENC = -37383.51382596 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.15677124 PAW double counting = 34782.94847543 -34113.46612352 entropy T*S EENTRO = -0.00691392 eigenvalues EBANDS = -2611.20064906 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.27555552 eV energy without entropy = -444.26864160 energy(sigma->0) = -444.27325088 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1912 total energy-change (2. order) :-0.1133825E-01 (-0.3193369E-02) number of electron 325.9999816 magnetization augmentation part 9.1314955 magnetization Broyden mixing: rms(total) = 0.11094E+00 rms(broyden)= 0.11056E+00 rms(prec ) = 0.12622E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9193 2.5281 1.7638 1.7638 0.9352 0.9352 0.9668 0.9668 0.6822 0.4852 0.4852 0.4413 0.4413 0.3060 0.1686 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22708.92483607 -Hartree energ DENC = -37384.22629776 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.21303938 PAW double counting = 34796.88840547 -34127.39901620 entropy T*S EENTRO = -0.04519922 eigenvalues EBANDS = -2610.52453571 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.28689376 eV energy without entropy = -444.24169454 energy(sigma->0) = -444.27182736 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) : 0.9469989E-03 (-0.2449761E-02) number of electron 325.9999816 magnetization augmentation part 9.1435961 magnetization Broyden mixing: rms(total) = 0.69510E-01 rms(broyden)= 0.69424E-01 rms(prec ) = 0.79431E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9237 2.5842 1.9722 1.9722 0.9279 0.9279 0.8662 0.8662 0.6232 0.6232 0.6311 0.4762 0.4762 0.4339 0.3057 0.1685 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22708.92483607 -Hartree energ DENC = -37384.91064954 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.23433009 PAW double counting = 34831.21798228 -34161.73697346 entropy T*S EENTRO = -0.04501592 eigenvalues EBANDS = -2609.85233049 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.28594677 eV energy without entropy = -444.24093085 energy(sigma->0) = -444.27094146 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) :-0.3297792E-02 (-0.3277189E-03) number of electron 325.9999817 magnetization augmentation part 9.1482387 magnetization Broyden mixing: rms(total) = 0.72959E-01 rms(broyden)= 0.72872E-01 rms(prec ) = 0.83088E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9214 2.5375 1.9991 1.9991 1.0166 1.0166 0.8119 0.8119 0.8059 0.8059 0.4726 0.4726 0.6320 0.4430 0.4430 0.3058 0.1685 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22708.92483607 -Hartree energ DENC = -37384.22473629 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.22791350 PAW double counting = 34824.51335834 -34155.02230011 entropy T*S EENTRO = -0.03817839 eigenvalues EBANDS = -2610.55201189 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.28924456 eV energy without entropy = -444.25106616 energy(sigma->0) = -444.27651843 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) : 0.3301394E-03 (-0.3649280E-03) number of electron 325.9999817 magnetization augmentation part 9.1566553 magnetization Broyden mixing: rms(total) = 0.64757E-01 rms(broyden)= 0.64741E-01 rms(prec ) = 0.72982E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9672 2.5718 2.3073 2.3073 1.1503 1.1503 0.8492 0.8492 0.8747 0.4839 0.4839 0.6325 0.6325 0.6201 0.6201 0.4356 0.3058 0.1685 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22708.92483607 -Hartree energ DENC = -37383.68364632 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.20729600 PAW double counting = 34803.41381775 -34133.91624257 entropy T*S EENTRO = -0.03807362 eigenvalues EBANDS = -2611.07877594 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.28891442 eV energy without entropy = -444.25084080 energy(sigma->0) = -444.27622321 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 2024 total energy-change (2. order) :-0.1115943E-02 (-0.4209448E-03) number of electron 325.9999817 magnetization augmentation part 9.1687528 magnetization Broyden mixing: rms(total) = 0.41222E-01 rms(broyden)= 0.41175E-01 rms(prec ) = 0.45381E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0012 2.8816 2.2528 2.2528 1.1424 1.1424 0.9176 0.9176 1.0330 1.0330 0.7255 0.7255 0.4796 0.4796 0.5634 0.5634 0.4367 0.3058 0.1685 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22708.92483607 -Hartree energ DENC = -37383.67636716 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.21587775 PAW double counting = 34803.18348832 -34133.68235279 entropy T*S EENTRO = -0.04166193 eigenvalues EBANDS = -2611.09572483 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.29003036 eV energy without entropy = -444.24836844 energy(sigma->0) = -444.27614305 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 2056 total energy-change (2. order) :-0.2749139E-02 (-0.8621637E-03) number of electron 325.9999816 magnetization augmentation part 9.1910453 magnetization Broyden mixing: rms(total) = 0.31933E-01 rms(broyden)= 0.31280E-01 rms(prec ) = 0.35559E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9886 2.9482 2.1622 2.1622 1.3416 1.1750 1.1750 0.9212 0.9212 0.9244 0.7552 0.7552 0.4797 0.4797 0.5731 0.5731 0.5251 0.4367 0.3058 0.1685 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22708.92483607 -Hartree energ DENC = -37383.38504354 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.20864511 PAW double counting = 34781.36339336 -34111.84908433 entropy T*S EENTRO = -0.05301687 eigenvalues EBANDS = -2611.38438351 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.29277950 eV energy without entropy = -444.23976263 energy(sigma->0) = -444.27510721 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) :-0.1439295E-02 (-0.1256391E-03) number of electron 325.9999816 magnetization augmentation part 9.1890347 magnetization Broyden mixing: rms(total) = 0.20118E-01 rms(broyden)= 0.20116E-01 rms(prec ) = 0.23066E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0511 3.5194 2.4002 2.4002 1.4039 1.4039 1.0196 1.0196 0.8738 0.8738 0.8270 0.8270 0.7232 0.7232 0.4796 0.4796 0.5679 0.5679 0.4367 0.3058 0.1685 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22708.92483607 -Hartree energ DENC = -37383.02546622 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.20376337 PAW double counting = 34781.24802562 -34111.73259230 entropy T*S EENTRO = -0.05100197 eigenvalues EBANDS = -2611.74365757 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.29421880 eV energy without entropy = -444.24321683 energy(sigma->0) = -444.27721814 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1848 total energy-change (2. order) :-0.9350023E-03 (-0.3015064E-04) number of electron 325.9999816 magnetization augmentation part 9.1888361 magnetization Broyden mixing: rms(total) = 0.16644E-01 rms(broyden)= 0.16576E-01 rms(prec ) = 0.19081E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0715 3.6415 2.3730 2.3730 1.5517 1.5517 1.1652 1.1652 0.9092 0.9092 0.9493 0.7955 0.7955 0.4797 0.4797 0.6646 0.6646 0.5606 0.5606 0.4367 0.3058 0.1685 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22708.92483607 -Hartree energ DENC = -37382.91713108 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.20973015 PAW double counting = 34790.75060693 -34121.23995997 entropy T*S EENTRO = -0.04811762 eigenvalues EBANDS = -2611.85699250 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.29515380 eV energy without entropy = -444.24703618 energy(sigma->0) = -444.27911459 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 2200 total energy-change (2. order) :-0.3551327E-03 (-0.3674018E-04) number of electron 325.9999816 magnetization augmentation part 9.1836342 magnetization Broyden mixing: rms(total) = 0.70428E-02 rms(broyden)= 0.69919E-02 rms(prec ) = 0.77980E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1204 4.7943 2.6208 2.0034 1.4237 1.4237 1.3705 1.0961 1.0961 0.9161 0.9161 0.8794 0.8794 0.8450 0.6981 0.6981 0.4797 0.4797 0.5586 0.5586 0.4367 0.3058 0.1685 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22708.92483607 -Hartree energ DENC = -37382.64974235 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.21009359 PAW double counting = 34791.37076454 -34121.86042783 entropy T*S EENTRO = -0.04783983 eigenvalues EBANDS = -2612.12506733 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.29550893 eV energy without entropy = -444.24766910 energy(sigma->0) = -444.27956232 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 1688 total energy-change (2. order) :-0.5694954E-03 (-0.1459028E-04) number of electron 325.9999816 magnetization augmentation part 9.1823568 magnetization Broyden mixing: rms(total) = 0.35101E-02 rms(broyden)= 0.34422E-02 rms(prec ) = 0.40514E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1520 5.1759 2.6777 2.0718 2.0718 1.4481 1.4481 1.0444 1.0444 0.9112 0.9112 0.8326 0.8326 0.8491 0.8491 0.4797 0.4797 0.6656 0.6656 0.5632 0.5632 0.4367 0.3058 0.1685 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22708.92483607 -Hartree energ DENC = -37382.41541185 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.20840463 PAW double counting = 34790.02981644 -34120.51971194 entropy T*S EENTRO = -0.04907140 eigenvalues EBANDS = -2612.35681460 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.29607843 eV energy without entropy = -444.24700703 energy(sigma->0) = -444.27972129 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 1432 total energy-change (2. order) :-0.1967029E-03 (-0.5401761E-05) number of electron 325.9999816 magnetization augmentation part 9.1807596 magnetization Broyden mixing: rms(total) = 0.19706E-02 rms(broyden)= 0.19446E-02 rms(prec ) = 0.21177E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2058 5.4461 2.7063 2.3527 2.3527 1.6661 1.6661 1.1285 1.1285 0.9136 0.9136 0.9785 0.8522 0.8522 0.7928 0.7928 0.7034 0.7034 0.4797 0.4797 0.5598 0.5598 0.4367 0.3058 0.1685 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22708.92483607 -Hartree energ DENC = -37382.27875227 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.20723429 PAW double counting = 34789.44951421 -34119.93941374 entropy T*S EENTRO = -0.04860878 eigenvalues EBANDS = -2612.49295911 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.29627513 eV energy without entropy = -444.24766635 energy(sigma->0) = -444.28007220 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 1488 total energy-change (2. order) :-0.1642770E-03 (-0.3412564E-05) number of electron 325.9999816 magnetization augmentation part 9.1811222 magnetization Broyden mixing: rms(total) = 0.11491E-02 rms(broyden)= 0.11439E-02 rms(prec ) = 0.12486E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2526 6.5954 2.8971 2.1328 2.1328 1.8535 1.8535 1.0934 1.0934 0.9165 0.9165 1.1035 0.9730 0.9730 0.8463 0.8463 0.4797 0.4797 0.6844 0.6844 0.7289 0.5605 0.5605 0.4367 0.3058 0.1685 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22708.92483607 -Hartree energ DENC = -37382.16330337 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.20575264 PAW double counting = 34788.25914950 -34118.74929484 entropy T*S EENTRO = -0.04870098 eigenvalues EBANDS = -2612.60675265 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.29643941 eV energy without entropy = -444.24773843 energy(sigma->0) = -444.28020575 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 1248 total energy-change (2. order) :-0.5909733E-04 (-0.1875558E-05) number of electron 325.9999816 magnetization augmentation part 9.1814732 magnetization Broyden mixing: rms(total) = 0.22644E-02 rms(broyden)= 0.22526E-02 rms(prec ) = 0.24483E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2575 6.6816 2.8077 2.3429 2.3429 1.8773 1.8773 1.1413 1.1413 1.0858 1.0858 0.9190 0.9190 0.8442 0.8442 0.8973 0.7517 0.7517 0.6972 0.6972 0.4797 0.4797 0.5597 0.5597 0.4367 0.3058 0.1685 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22708.92483607 -Hartree energ DENC = -37382.16599274 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.20657202 PAW double counting = 34788.93519473 -34119.42610205 entropy T*S EENTRO = -0.04911455 eigenvalues EBANDS = -2612.60376619 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.29649850 eV energy without entropy = -444.24738395 energy(sigma->0) = -444.28012699 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 952 total energy-change (2. order) :-0.1655405E-04 (-0.8885380E-06) number of electron 325.9999816 magnetization augmentation part 9.1807904 magnetization Broyden mixing: rms(total) = 0.95448E-03 rms(broyden)= 0.94942E-03 rms(prec ) = 0.10108E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2690 7.0770 3.0450 2.4674 2.0012 2.0012 1.4626 1.4626 1.0812 1.0812 0.9172 0.9172 1.1291 0.9575 0.9575 0.8597 0.8597 0.4797 0.4797 0.8081 0.8081 0.6892 0.6892 0.3058 0.4367 0.5602 0.5602 0.1685 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22708.92483607 -Hartree energ DENC = -37382.14599114 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.20708430 PAW double counting = 34789.68804566 -34120.17913255 entropy T*S EENTRO = -0.04889738 eigenvalues EBANDS = -2612.62433425 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.29651506 eV energy without entropy = -444.24761768 energy(sigma->0) = -444.28021593 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 1016 total energy-change (2. order) :-0.1652070E-04 (-0.5550442E-06) number of electron 325.9999816 magnetization augmentation part 9.1805501 magnetization Broyden mixing: rms(total) = 0.81807E-03 rms(broyden)= 0.80561E-03 rms(prec ) = 0.92502E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2703 7.1692 3.1524 2.6372 1.8048 1.8048 1.5876 1.5876 1.1197 1.1197 1.1193 1.1193 0.9165 0.9165 1.0251 0.8705 0.8705 0.4797 0.4797 0.8093 0.8093 0.7583 0.6898 0.6898 0.3058 0.4367 0.5602 0.5602 0.1685 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22708.92483607 -Hartree energ DENC = -37382.14101933 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.20749886 PAW double counting = 34790.49761243 -34120.98928394 entropy T*S EENTRO = -0.04864216 eigenvalues EBANDS = -2612.62940772 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.29653158 eV energy without entropy = -444.24788941 energy(sigma->0) = -444.28031752 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 944 total energy-change (2. order) :-0.1046002E-04 (-0.1289863E-06) number of electron 325.9999816 magnetization augmentation part 9.1806725 magnetization Broyden mixing: rms(total) = 0.43453E-03 rms(broyden)= 0.43425E-03 rms(prec ) = 0.51479E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3016 7.3835 2.9634 2.9634 2.1088 2.1088 1.7247 1.3023 1.3023 1.1413 1.1413 1.1849 1.1849 0.9162 0.9162 0.8951 0.8951 0.8781 0.8781 0.7446 0.7446 0.6895 0.6895 0.4797 0.4797 0.5601 0.5601 0.4367 0.3058 0.1685 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22708.92483607 -Hartree energ DENC = -37382.12897109 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.20742163 PAW double counting = 34790.44227510 -34120.93391209 entropy T*S EENTRO = -0.04869507 eigenvalues EBANDS = -2612.64137079 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.29654204 eV energy without entropy = -444.24784696 energy(sigma->0) = -444.28031035 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 35) --------------------------------------- eigenvalue-minimisations : 944 total energy-change (2. order) :-0.1028094E-04 (-0.8381366E-07) number of electron 325.9999816 magnetization augmentation part 9.1807029 magnetization Broyden mixing: rms(total) = 0.44972E-03 rms(broyden)= 0.44931E-03 rms(prec ) = 0.51036E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3285 7.5367 3.6793 2.7235 2.2442 2.0965 2.0965 1.3687 1.3687 1.1337 1.1337 1.1628 1.1628 0.9161 0.9161 0.9058 0.9058 0.4797 0.4797 0.8526 0.8526 0.8293 0.8293 0.7685 0.6897 0.6897 0.5601 0.5601 0.4367 0.3058 0.1685 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 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----------------------------------------------------------------------------------- 6.50107 7.77693 0.68288 0.000133 0.015676 -0.002092 6.50438 9.75491 4.82032 -0.008338 0.007556 -0.002848 0.75355 7.77534 2.09220 0.000896 0.003646 0.005217 0.75556 9.70476 3.44546 -0.009015 0.012742 0.007339 6.55883 13.70490 4.73270 0.003136 0.015539 0.026377 0.79282 13.61175 3.33029 -0.001634 -0.010382 -0.021348 6.51233 11.61903 0.69819 -0.010131 -0.016822 0.018119 6.47578 5.80700 4.79234 0.002128 -0.001503 -0.002320 0.76268 11.61139 2.09245 -0.014097 -0.023910 -0.030952 0.72731 5.78804 3.40187 0.005680 -0.000488 0.005929 2.58415 16.66912 5.66381 0.101464 0.055908 -0.089326 6.50421 7.79189 6.11766 0.002731 0.004102 0.002960 6.50703 9.71599 10.17614 0.002610 0.021508 -0.005841 0.75756 7.80525 7.51909 0.001553 -0.001131 -0.001479 0.76224 9.78707 8.80228 -0.007018 -0.016224 0.005651 6.51504 13.61905 10.28051 0.005317 -0.014106 0.037756 0.77665 13.71601 8.92667 -0.014525 0.101091 -0.029439 6.51424 11.75212 6.09859 -0.006557 -0.000565 -0.018214 6.47538 5.78610 10.21654 0.003894 -0.001098 -0.007433 0.76030 11.78553 7.51448 -0.010173 -0.031855 -0.002402 0.72886 5.80847 8.83046 0.002543 0.008487 -0.005237 2.66905 7.77616 0.68280 -0.000805 -0.003557 -0.001366 2.67200 9.76117 4.81974 0.007665 -0.032865 -0.028168 4.58472 7.77577 2.09143 -0.000346 0.015378 0.010769 4.58921 9.70566 3.44516 0.006404 0.028022 0.004640 2.71337 13.67427 4.70314 -0.005222 0.041399 0.035282 4.64484 13.63241 3.34124 0.002009 -0.004670 0.014556 2.68388 11.60398 0.71876 0.013617 -0.015185 0.030580 2.64400 5.80320 4.79062 0.001014 0.007614 -0.001769 4.60514 11.62090 2.10126 0.021885 -0.006948 -0.012954 4.56012 5.78985 3.40227 0.001599 -0.000841 0.002449 2.67104 7.79269 6.11357 -0.000752 -0.004996 0.003640 2.67666 9.71514 10.18036 -0.003103 0.002806 -0.005163 4.58635 7.79853 7.51630 0.000247 -0.003599 -0.006655 4.59009 9.77341 8.80209 0.009001 -0.009287 0.007755 2.67584 13.59200 10.31297 0.028580 0.020601 0.019946 4.57468 13.67383 8.92572 0.033143 0.124799 -0.063014 2.67424 11.75267 6.10118 0.007291 -0.026370 0.005417 2.64406 5.78534 10.21735 -0.000990 -0.003354 -0.004262 4.59312 11.76119 7.50422 0.013937 -0.015877 0.009242 4.55959 5.80552 8.82964 -0.001336 0.003357 0.000221 4.62054 16.71850 8.01651 -0.000285 -0.015425 -0.228827 2.70710 15.02236 5.64187 0.037722 0.089412 -0.106884 0.85341 14.93293 2.29393 -0.005396 -0.004073 0.012852 2.55956 4.50582 5.86506 0.000456 0.008391 0.001856 0.64131 4.48002 2.34027 0.001582 0.001090 -0.000269 2.77811 14.90936 0.51011 0.010333 0.004032 0.004370 0.97221 15.16479 8.15430 -0.041540 -0.100779 0.054828 2.55810 4.48081 0.44549 0.001146 -0.003022 0.000809 0.64388 4.52179 7.74333 0.001334 0.002409 0.000625 6.54536 15.03747 5.70637 0.005126 -0.006686 0.006432 4.70778 14.93767 2.28938 0.006304 0.006396 0.018768 6.38977 4.51091 5.86801 0.002955 -0.002505 0.000177 4.47516 4.48291 2.33965 0.001634 -0.004646 0.000646 6.60252 14.93289 0.48629 0.013272 0.029034 -0.012589 4.56103 15.06973 8.05651 -0.050805 0.068694 0.017504 6.39036 4.48168 0.44478 0.000646 -0.000620 -0.000642 4.47472 4.51666 7.74549 0.001695 -0.001253 -0.000688 0.08893 15.03005 1.64037 -0.012138 0.013009 -0.004229 7.15064 4.42417 6.51922 0.001381 -0.003236 -0.000555 1.40016 4.38819 1.68914 0.001488 -0.002957 0.001088 2.01034 15.03984 1.15195 -0.010876 0.003672 0.007090 0.22654 15.76730 7.96666 -0.066108 0.034402 0.014461 7.14899 4.39067 1.09648 0.000640 -0.003923 -0.000725 1.40571 4.42989 7.09386 0.000847 -0.000920 0.002861 7.20439 15.76160 5.62842 -0.046025 0.002889 -0.043087 3.93174 15.04348 1.64980 -0.003874 0.005867 0.002132 3.31968 4.41688 6.51657 0.001690 0.002326 -0.001929 5.23354 4.39182 1.68785 0.001423 -0.004792 0.000336 5.83749 15.04894 1.13846 -0.003459 -0.006121 -0.007652 3.31688 4.39018 1.09686 0.001973 -0.003674 -0.000052 5.23602 4.42763 7.09496 0.002595 -0.002380 0.001072 3.34093 18.89839 7.09535 -0.151684 1.050911 0.156786 3.58377 17.35164 6.83418 0.319168 0.027024 -0.227517 6.16478 17.08552 7.80797 0.139744 0.010958 -0.023065 2.76722 17.20137 4.18033 0.088377 -0.109355 -0.130677 4.27163 17.22434 9.48981 -0.067688 0.011318 -0.080582 1.01232 16.92967 5.94728 -0.066580 0.052316 0.059204 3.18173 19.84829 7.34150 -0.292605 -0.296649 0.365685 4.54381 18.86604 5.55567 -0.008905 -1.095731 0.228828 ----------------------------------------------------------------------------------- total drift: 0.012420 0.029525 0.006411 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -444.2965574386 eV energy without entropy= -444.2478185363 energy(sigma->0) = -444.28031114 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.725 0.924 0.057 1.705 2 0.723 0.925 0.061 1.709 3 0.725 0.925 0.057 1.706 4 0.723 0.931 0.062 1.717 5 0.705 0.922 0.166 1.793 6 0.711 0.925 0.153 1.789 7 0.726 0.936 0.059 1.721 8 0.706 0.915 0.149 1.770 9 0.726 0.939 0.059 1.724 10 0.706 0.916 0.149 1.771 11 0.626 0.948 0.479 2.052 12 0.725 0.926 0.057 1.708 13 0.723 0.930 0.062 1.715 14 0.725 0.923 0.057 1.705 15 0.724 0.921 0.060 1.704 16 0.711 0.923 0.152 1.787 17 0.706 0.923 0.165 1.793 18 0.726 0.918 0.055 1.700 19 0.706 0.917 0.149 1.772 20 0.727 0.915 0.055 1.697 21 0.706 0.915 0.149 1.769 22 0.725 0.925 0.057 1.706 23 0.723 0.925 0.061 1.709 24 0.725 0.924 0.057 1.706 25 0.723 0.930 0.062 1.716 26 0.705 0.919 0.171 1.794 27 0.711 0.920 0.153 1.784 28 0.726 0.941 0.060 1.727 29 0.706 0.914 0.148 1.769 30 0.726 0.936 0.058 1.720 31 0.706 0.916 0.149 1.772 32 0.725 0.925 0.057 1.707 33 0.723 0.931 0.062 1.716 34 0.725 0.925 0.057 1.707 35 0.723 0.923 0.060 1.707 36 0.711 0.930 0.154 1.794 37 0.704 0.917 0.169 1.791 38 0.725 0.921 0.056 1.702 39 0.706 0.917 0.149 1.772 40 0.725 0.918 0.055 1.698 41 0.706 0.915 0.149 1.770 42 0.624 0.946 0.480 2.051 43 1.238 2.966 0.005 4.209 44 1.247 2.935 0.009 4.192 45 1.247 2.932 0.009 4.188 46 1.247 2.932 0.009 4.188 47 1.247 2.937 0.009 4.193 48 1.245 2.941 0.010 4.197 49 1.247 2.932 0.009 4.188 50 1.247 2.933 0.009 4.189 51 1.244 2.944 0.010 4.197 52 1.247 2.937 0.009 4.193 53 1.247 2.933 0.009 4.189 54 1.247 2.932 0.009 4.188 55 1.247 2.936 0.009 4.192 56 1.237 2.966 0.005 4.208 57 1.247 2.932 0.009 4.188 58 1.247 2.933 0.009 4.189 59 0.137 0.006 0.000 0.143 60 0.139 0.006 0.000 0.145 61 0.139 0.006 0.000 0.145 62 0.137 0.006 0.000 0.143 63 0.147 0.006 0.000 0.153 64 0.139 0.006 0.000 0.145 65 0.139 0.006 0.000 0.145 66 0.144 0.006 0.000 0.151 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 0.142 71 0.139 0.006 0.000 0.145 72 0.139 0.006 0.000 0.145 73 0.128 0.007 0.000 0.135 74 0.997 2.092 0.006 3.096 75 1.473 3.754 0.005 5.232 76 1.475 3.750 0.006 5.231 77 1.475 3.748 0.006 5.228 78 1.472 3.756 0.005 5.233 79 1.472 3.734 0.006 5.212 80 1.496 3.570 0.001 5.066 -------------------------------------------------- tot 61.82 110.35 5.01 177.18 total amount of memory used by VASP MPI-rank0 810222. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9207. 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): 796.496 User time (sec): 794.444 System time (sec): 2.052 Elapsed time (sec): 796.561 Maximum memory used (kb): 1606824. Average memory used (kb): N/A Minor page faults: 193520 Major page faults: 0 Voluntary context switches: 8581