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 17:12:18 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 0.73 0.32 0.75 0.72 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE F 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE F 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06 0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06 1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06 1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 2 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE F 08Apr2002 : energy of atom 5 EATOM= -659.6475 kinetic energy error for atom= 0.1978 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.849 0.308 0.063- 13 2.36 24 2.38 3 2.38 19 2.38 2 0.850 0.385 0.445- 12 2.35 25 2.35 4 2.35 18 2.37 3 0.099 0.307 0.193- 4 2.36 1 2.38 22 2.38 10 2.38 4 0.099 0.383 0.318- 9 2.34 2 2.35 3 2.36 23 2.36 5 0.857 0.541 0.437- 51 1.66 6 2.36 27 2.36 18 2.38 6 0.105 0.538 0.308- 44 1.68 26 2.35 5 2.36 9 2.36 7 0.849 0.459 0.066- 13 2.34 16 2.35 30 2.36 9 2.36 8 0.845 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39 9 0.100 0.459 0.193- 4 2.34 28 2.36 7 2.36 6 2.36 10 0.095 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38 11 0.339 0.662 0.519- 76 1.61 78 1.66 43 1.67 74 1.74 80 1.91 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 0.309 0.694- 15 2.37 32 2.37 12 2.37 21 2.39 15 0.100 0.387 0.813- 13 2.36 33 2.36 14 2.37 20 2.39 16 0.850 0.537 0.949- 55 1.68 17 2.35 7 2.35 37 2.36 17 0.101 0.542 0.825- 48 1.66 36 2.35 16 2.35 20 2.40 18 0.851 0.464 0.562- 2 2.37 20 2.38 40 2.38 5 2.38 19 0.845 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38 20 0.100 0.466 0.692- 18 2.38 38 2.38 15 2.39 17 2.40 21 0.096 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.39 22 0.349 0.308 0.063- 33 2.36 24 2.38 3 2.38 39 2.38 23 0.349 0.386 0.444- 25 2.36 4 2.36 32 2.36 38 2.38 24 0.599 0.308 0.193- 25 2.36 1 2.38 22 2.38 31 2.38 25 0.600 0.384 0.318- 30 2.34 2 2.35 23 2.36 24 2.36 26 0.356 0.541 0.433- 43 1.65 27 2.34 6 2.35 38 2.39 27 0.607 0.539 0.310- 52 1.68 26 2.34 5 2.36 30 2.37 28 0.352 0.459 0.068- 33 2.34 36 2.34 9 2.36 30 2.36 29 0.345 0.230 0.442- 45 1.69 31 2.36 10 2.37 32 2.39 30 0.602 0.460 0.196- 25 2.34 7 2.36 28 2.36 27 2.37 31 0.595 0.229 0.314- 54 1.69 29 2.36 8 2.37 24 2.38 32 0.349 0.308 0.565- 23 2.36 14 2.37 34 2.37 29 2.39 33 0.350 0.384 0.940- 28 2.34 35 2.36 22 2.36 15 2.36 34 0.599 0.308 0.694- 35 2.36 12 2.37 32 2.37 41 2.39 35 0.600 0.386 0.812- 13 2.36 33 2.36 34 2.36 40 2.38 36 0.349 0.537 0.951- 47 1.68 28 2.34 17 2.35 37 2.36 37 0.599 0.540 0.824- 56 1.64 36 2.36 16 2.36 40 2.39 38 0.350 0.465 0.562- 40 2.38 20 2.38 23 2.38 26 2.39 39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38 40 0.601 0.465 0.692- 35 2.38 38 2.38 18 2.38 37 2.39 41 0.595 0.230 0.815- 58 1.69 39 2.36 19 2.36 34 2.39 42 0.598 0.659 0.745- 77 1.59 75 1.60 56 1.62 74 1.72 43 0.367 0.596 0.515- 26 1.65 11 1.67 44 0.112 0.590 0.210- 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 0.364 0.589 0.047- 62 1.01 36 1.68 48 0.133 0.603 0.775- 63 0.98 17 1.66 49 0.334 0.177 0.041- 71 1.00 39 1.69 50 0.084 0.179 0.714- 65 1.01 21 1.69 51 0.862 0.592 0.534- 66 0.98 5 1.66 52 0.614 0.591 0.212- 67 1.01 27 1.68 53 0.834 0.178 0.541- 60 1.01 8 1.69 54 0.585 0.178 0.216- 69 1.00 31 1.69 55 0.862 0.590 0.044- 70 1.01 16 1.68 56 0.598 0.595 0.745- 42 1.62 37 1.64 57 0.834 0.177 0.041- 64 1.00 19 1.69 58 0.584 0.179 0.715- 72 1.01 41 1.69 59 0.012 0.594 0.150- 44 1.01 60 0.933 0.175 0.601- 53 1.01 61 0.183 0.174 0.156- 46 1.00 62 0.264 0.594 0.106- 47 1.01 63 0.068 0.623 0.712- 48 0.98 64 0.933 0.174 0.101- 57 1.00 65 0.184 0.176 0.654- 50 1.01 66 0.944 0.622 0.523- 51 0.98 67 0.514 0.594 0.152- 52 1.01 68 0.434 0.175 0.601- 45 1.01 69 0.683 0.174 0.156- 54 1.00 70 0.762 0.594 0.105- 55 1.01 71 0.433 0.174 0.101- 49 1.00 72 0.684 0.175 0.654- 58 1.01 73 0.436 0.752 0.656- 79 0.97 74 0.449 0.687 0.646- 42 1.72 11 1.74 75 0.793 0.679 0.719- 42 1.60 76 0.293 0.678 0.379- 11 1.61 77 0.548 0.680 0.879- 42 1.59 78 0.136 0.668 0.571- 11 1.66 79 0.434 0.790 0.662- 73 0.97 80 0.566 0.690 0.491- 11 1.91 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) 0.849060710 0.307590990 0.062952890 0.849726580 0.385197980 0.444522300 0.099030110 0.307350760 0.192641630 0.099067490 0.383475130 0.317604760 0.857098180 0.541473780 0.437100470 0.104635570 0.538092140 0.307931550 0.849228710 0.458775960 0.066013810 0.845389610 0.229676080 0.442052580 0.100040540 0.458738410 0.193040170 0.095226510 0.228935530 0.313915690 0.338745380 0.661679770 0.518501170 0.849463930 0.307946640 0.564986300 0.849496680 0.384183140 0.939129380 0.099343730 0.308912280 0.694058730 0.100075950 0.387371540 0.812932730 0.850285570 0.537189050 0.949257900 0.101098910 0.542160740 0.824808450 0.850959490 0.464052310 0.561678690 0.845406090 0.228943230 0.942537680 0.100111830 0.466330910 0.692119820 0.095573190 0.229978470 0.815049400 0.349076340 0.307609900 0.062984530 0.349343020 0.385648480 0.444071400 0.599091240 0.307689600 0.192583940 0.599987930 0.383683750 0.318162590 0.356147170 0.541362030 0.432521530 0.606801960 0.539392120 0.309746090 0.351957890 0.458678320 0.067811670 0.345276310 0.229505070 0.441838920 0.601842650 0.459657610 0.195777170 0.595399090 0.229284930 0.314001370 0.348903880 0.307999820 0.564685840 0.350279360 0.384386640 0.939755720 0.599069110 0.308322230 0.693508450 0.599707040 0.386337740 0.812486480 0.349481750 0.536707420 0.951469880 0.598523130 0.539821340 0.824063770 0.350421660 0.465160890 0.561925020 0.345576380 0.228920450 0.942651900 0.600676600 0.464578490 0.691573070 0.595417240 0.229632440 0.814820270 0.598429240 0.659403370 0.744784760 0.367431520 0.596273540 0.514617450 0.111843150 0.589576750 0.210211840 0.334492880 0.178082890 0.540672630 0.084157900 0.177199310 0.216001860 0.364306450 0.588924240 0.046598360 0.132992950 0.603350190 0.774758560 0.334310310 0.177364330 0.041014450 0.084477530 0.179312550 0.714174000 0.862333140 0.592382710 0.533704820 0.614484590 0.591047470 0.212394460 0.834234990 0.178315740 0.541010610 0.584525790 0.177612720 0.215917430 0.861530630 0.589737840 0.044043820 0.597778970 0.595309190 0.745473780 0.834432940 0.177385200 0.040876620 0.584360390 0.178752980 0.714524230 0.012150490 0.593555980 0.149998200 0.933433940 0.175135380 0.601278510 0.183142650 0.173733590 0.155801170 0.263614610 0.593806370 0.105635600 0.068067730 0.622719030 0.711995150 0.933374930 0.173863790 0.101103530 0.183985410 0.175663550 0.654300210 0.943897930 0.621672870 0.522803060 0.513957500 0.594281470 0.152311470 0.433605270 0.174704410 0.600919510 0.683482370 0.174094000 0.155712410 0.762395300 0.594213020 0.104735350 0.433299200 0.173950830 0.101227120 0.683703410 0.175365210 0.654414770 0.436392110 0.752146140 0.655953440 0.448936660 0.687452310 0.645540380 0.793068670 0.679015070 0.718639650 0.293153620 0.678341360 0.379072790 0.548256960 0.680262120 0.878954070 0.136494930 0.667514310 0.571089510 0.433697310 0.790261780 0.661638640 0.565763860 0.690216590 0.491071410 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) 0.84906071 0.30759099 0.06295289 0.84972658 0.38519798 0.44452230 0.09903011 0.30735076 0.19264163 0.09906749 0.38347513 0.31760476 0.85709818 0.54147378 0.43710047 0.10463557 0.53809214 0.30793155 0.84922871 0.45877596 0.06601381 0.84538961 0.22967608 0.44205258 0.10004054 0.45873841 0.19304017 0.09522651 0.22893553 0.31391569 0.33874538 0.66167977 0.51850117 0.84946393 0.30794664 0.56498630 0.84949668 0.38418314 0.93912938 0.09934373 0.30891228 0.69405873 0.10007595 0.38737154 0.81293273 0.85028557 0.53718905 0.94925790 0.10109891 0.54216074 0.82480845 0.85095949 0.46405231 0.56167869 0.84540609 0.22894323 0.94253768 0.10011183 0.46633091 0.69211982 0.09557319 0.22997847 0.81504940 0.34907634 0.30760990 0.06298453 0.34934302 0.38564848 0.44407140 0.59909124 0.30768960 0.19258394 0.59998793 0.38368375 0.31816259 0.35614717 0.54136203 0.43252153 0.60680196 0.53939212 0.30974609 0.35195789 0.45867832 0.06781167 0.34527631 0.22950507 0.44183892 0.60184265 0.45965761 0.19577717 0.59539909 0.22928493 0.31400137 0.34890388 0.30799982 0.56468584 0.35027936 0.38438664 0.93975572 0.59906911 0.30832223 0.69350845 0.59970704 0.38633774 0.81248648 0.34948175 0.53670742 0.95146988 0.59852313 0.53982134 0.82406377 0.35042166 0.46516089 0.56192502 0.34557638 0.22892045 0.94265190 0.60067660 0.46457849 0.69157307 0.59541724 0.22963244 0.81482027 0.59842924 0.65940337 0.74478476 0.36743152 0.59627354 0.51461745 0.11184315 0.58957675 0.21021184 0.33449288 0.17808289 0.54067263 0.08415790 0.17719931 0.21600186 0.36430645 0.58892424 0.04659836 0.13299295 0.60335019 0.77475856 0.33431031 0.17736433 0.04101445 0.08447753 0.17931255 0.71417400 0.86233314 0.59238271 0.53370482 0.61448459 0.59104747 0.21239446 0.83423499 0.17831574 0.54101061 0.58452579 0.17761272 0.21591743 0.86153063 0.58973784 0.04404382 0.59777897 0.59530919 0.74547378 0.83443294 0.17738520 0.04087662 0.58436039 0.17875298 0.71452423 0.01215049 0.59355598 0.14999820 0.93343394 0.17513538 0.60127851 0.18314265 0.17373359 0.15580117 0.26361461 0.59380637 0.10563560 0.06806773 0.62271903 0.71199515 0.93337493 0.17386379 0.10110353 0.18398541 0.17566355 0.65430021 0.94389793 0.62167287 0.52280306 0.51395750 0.59428147 0.15231147 0.43360527 0.17470441 0.60091951 0.68348237 0.17409400 0.15571241 0.76239530 0.59421302 0.10473535 0.43329920 0.17395083 0.10122712 0.68370341 0.17536521 0.65441477 0.43639211 0.75214614 0.65595344 0.44893666 0.68745231 0.64554038 0.79306867 0.67901507 0.71863965 0.29315362 0.67834136 0.37907279 0.54825696 0.68026212 0.87895407 0.13649493 0.66751431 0.57108951 0.43369731 0.79026178 0.66163864 0.56576386 0.69021659 0.49107141 position of ions in cartesian coordinates (Angst): 6.50643713 7.79011093 0.68223684 6.51153976 9.75560108 4.81740374 0.75887764 7.78402682 2.08770743 0.75916408 9.71196784 3.44196536 6.56802906 13.71347325 4.73697144 0.80183284 13.62782916 3.33713427 6.50772453 11.61905172 0.71540882 6.47830512 5.81682234 4.79063874 0.76662066 11.61810072 2.09202651 0.72973027 5.79806702 3.40198595 2.59583972 16.75783419 5.61913199 6.50952704 7.79911819 6.12290343 6.50977801 9.72989904 10.17758926 0.76128094 7.82357419 7.52169491 0.76689201 9.81064910 8.80996336 6.51582335 13.60495732 10.28735467 0.77473106 13.73087133 8.93866362 6.52098767 11.75268161 6.08705800 6.47843141 5.79826203 10.21452590 0.76716696 11.81038989 7.50068244 0.73238691 5.82448073 8.83290226 2.67500690 7.79058985 0.68257973 2.67705050 9.76701053 4.81251722 4.59089608 7.79260835 2.08708223 4.59776751 9.71725139 3.44801071 2.72919138 13.71064304 4.68734828 4.64998410 13.66075271 3.35679891 2.69708851 11.61657887 0.73489270 2.64588689 5.81249130 4.78832325 4.61198041 11.64138056 2.12168809 4.56260277 5.80691599 3.40291449 2.67368532 7.80046504 6.11964727 2.68422576 9.73505292 10.18437707 4.59072650 7.80863046 7.51573138 4.59561502 9.78446687 8.80512723 2.67811360 13.59275946 10.31132647 4.58654260 13.67162322 8.93059333 2.68531622 11.78075773 6.08972754 2.64818636 5.79768510 10.21576373 4.60304485 11.76600775 7.49475717 4.56274185 5.81571710 8.83041912 4.58582311 16.70018163 8.07142609 2.81566448 15.10134293 5.57704311 0.85706524 14.93173869 2.27812037 2.56325239 4.51016289 5.85940987 0.64491040 4.48778516 2.34086832 2.79171676 14.91521309 0.50499854 1.01913828 15.28056758 8.39625995 2.56185334 4.49196449 0.44448426 0.64735976 4.54130550 7.73968932 6.60814509 15.00280299 5.78389790 4.70885686 14.96898643 2.30177399 6.39282615 4.51606009 5.86307264 4.47927958 4.49825527 2.33995333 6.60199537 14.93581848 0.47731433 4.58084003 15.07691961 8.07889318 6.39434306 4.49249305 0.44299056 4.47801210 4.52713372 7.74348486 0.09311042 15.03251746 1.62556949 7.15299763 4.43551366 6.51621155 1.40344044 4.40001165 1.68845779 2.02010512 15.03885889 1.14480046 0.52160982 15.77110670 7.71607656 7.15254543 4.40330912 1.09568524 1.40989860 4.44889020 7.09082149 7.23318423 15.74461144 5.66575269 3.93850772 15.05089137 1.65063900 3.32276054 4.42459883 6.51232097 5.23759375 4.40913946 1.68749587 5.84231142 15.04915779 1.13504422 3.32041510 4.40551351 1.09702462 5.23928760 4.44133438 7.09206301 3.34411638 19.04900357 7.10873798 3.44024652 17.41055469 6.99588894 6.07736453 17.19687147 7.78808473 2.24646551 17.17980895 4.10811038 4.20134791 17.22845450 9.52545378 1.04597430 16.90560092 6.18904550 3.32346586 20.01432789 7.17034997 4.33550504 17.48056340 5.32186855 -------------------------------------------------------------------------------------------------------- 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 810212. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9197. kBytes fftplans : 75476. kBytes grid : 187729. kBytes one-center: 245. kBytes wavefun : 507565. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 25 NGY = 83 NGZ = 35 (NGX = 80 NGY =252 NGZ =108) gives a total of 72625 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 326.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2351 Maximum index for augmentation-charges 4212 (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) : 0.2101109E+04 (-0.1160227E+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 = 23580.06331912 -Hartree energ DENC = -37757.97948121 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.06640088 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.01428079 eigenvalues EBANDS = -531.14252829 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2101.10934417 eV energy without entropy = 2101.09506338 energy(sigma->0) = 2101.10458391 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.2239241E+04 (-0.2149922E+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 = 23580.06331912 -Hartree energ DENC = -37757.97948121 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.06640088 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.01542782 eigenvalues EBANDS = -2770.38449142 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -138.13147193 eV energy without entropy = -138.14689975 energy(sigma->0) = -138.13661454 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) :-0.3261898E+03 (-0.3212180E+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 = 23580.06331912 -Hartree energ DENC = -37757.97948121 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.06640088 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03083667 eigenvalues EBANDS = -3096.52805874 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -464.32130374 eV energy without entropy = -464.29046707 energy(sigma->0) = -464.31102485 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1928 total energy-change (2. order) :-0.1274789E+02 (-0.1270049E+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 = 23580.06331912 -Hartree energ DENC = -37757.97948121 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.06640088 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03070501 eigenvalues EBANDS = -3109.27608062 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -477.06919396 eV energy without entropy = -477.03848895 energy(sigma->0) = -477.05895896 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2128 total energy-change (2. order) :-0.4911274E+00 (-0.4908523E+00) number of electron 325.9999985 magnetization augmentation part 12.2319629 magnetization Broyden mixing: rms(total) = 0.42806E+01 rms(broyden)= 0.42773E+01 rms(prec ) = 0.44767E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23580.06331912 -Hartree energ DENC = -37757.97948121 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.06640088 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03074381 eigenvalues EBANDS = -3109.76716919 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -477.56032133 eV energy without entropy = -477.52957752 energy(sigma->0) = -477.55007339 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.2894460E+02 (-0.1481071E+02) number of electron 325.9999966 magnetization augmentation part 9.3551706 magnetization Broyden mixing: rms(total) = 0.27155E+01 rms(broyden)= 0.27131E+01 rms(prec ) = 0.27717E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8942 0.8942 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23580.06331912 -Hartree energ DENC = -38166.66648382 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.53507947 PAW double counting = 19876.47796744 -19207.58707351 entropy T*S EENTRO = 0.02505905 eigenvalues EBANDS = -2692.34546415 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -448.61572219 eV energy without entropy = -448.64078125 energy(sigma->0) = -448.62407521 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.2800966E+01 (-0.2639966E+01) number of electron 325.9999975 magnetization augmentation part 8.8454247 magnetization Broyden mixing: rms(total) = 0.12733E+01 rms(broyden)= 0.12730E+01 rms(prec ) = 0.13039E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0954 1.0954 1.0954 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23580.06331912 -Hartree energ DENC = -38208.02083458 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.22688610 PAW double counting = 26722.21657502 -26053.15538846 entropy T*S EENTRO = -0.02060541 eigenvalues EBANDS = -2652.00658194 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.81475594 eV energy without entropy = -445.79415053 energy(sigma->0) = -445.80788747 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 1992 total energy-change (2. order) :-0.3478042E+00 (-0.1041435E+01) number of electron 326.0000000 magnetization augmentation part 9.4671384 magnetization Broyden mixing: rms(total) = 0.97870E+00 rms(broyden)= 0.97448E+00 rms(prec ) = 0.10906E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0452 1.5840 0.7758 0.7758 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23580.06331912 -Hartree energ DENC = -38213.90848003 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.76142833 PAW double counting = 30637.58681947 -29967.77864521 entropy T*S EENTRO = -0.02011518 eigenvalues EBANDS = -2648.74876087 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.16256016 eV energy without entropy = -446.14244498 energy(sigma->0) = -446.15585510 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 2424 total energy-change (2. order) :-0.3240580E+00 (-0.6775587E+00) number of electron 325.9999970 magnetization augmentation part 9.0845907 magnetization Broyden mixing: rms(total) = 0.65724E+00 rms(broyden)= 0.65127E+00 rms(prec ) = 0.71174E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0897 2.1657 0.8901 0.8901 0.4129 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23580.06331912 -Hartree energ DENC = -38242.84135109 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.74501900 PAW double counting = 32542.99253149 -31873.64069686 entropy T*S EENTRO = 0.00355178 eigenvalues EBANDS = -2622.69086583 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.48661819 eV energy without entropy = -446.49016997 energy(sigma->0) = -446.48780212 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.3734892E+00 (-0.1334156E+00) number of electron 325.9999967 magnetization augmentation part 9.0112604 magnetization Broyden mixing: rms(total) = 0.55754E+00 rms(broyden)= 0.55716E+00 rms(prec ) = 0.61906E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0756 2.2577 1.0000 1.0000 0.5601 0.5601 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23580.06331912 -Hartree energ DENC = -38269.72666701 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.14844007 PAW double counting = 34502.79128390 -33833.57231612 entropy T*S EENTRO = 0.00336192 eigenvalues EBANDS = -2597.70242507 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.11312899 eV energy without entropy = -446.11649090 energy(sigma->0) = -446.11424963 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 2224 total energy-change (2. order) : 0.5602666E+00 (-0.4975691E-01) number of electron 325.9999970 magnetization augmentation part 9.0508416 magnetization Broyden mixing: rms(total) = 0.41940E+00 rms(broyden)= 0.41932E+00 rms(prec ) = 0.47876E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0724 2.3717 1.1343 1.1343 0.6796 0.6796 0.4347 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23580.06331912 -Hartree energ DENC = -38270.32011889 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.20425832 PAW double counting = 34547.07951753 -33877.59251008 entropy T*S EENTRO = 0.01941377 eigenvalues EBANDS = -2596.88861641 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.55286244 eV energy without entropy = -445.57227620 energy(sigma->0) = -445.55933369 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 2136 total energy-change (2. order) : 0.2834079E+00 (-0.1606558E+00) number of electron 325.9999980 magnetization augmentation part 9.2137056 magnetization Broyden mixing: rms(total) = 0.97115E-01 rms(broyden)= 0.90863E-01 rms(prec ) = 0.98914E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0676 2.5126 1.1247 1.1247 0.9132 0.6716 0.6716 0.4549 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23580.06331912 -Hartree energ DENC = -38272.75670860 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.26863013 PAW double counting = 34508.54944471 -33838.90938610 entropy T*S EENTRO = -0.04605448 eigenvalues EBANDS = -2594.32057348 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.26945451 eV energy without entropy = -445.22340003 energy(sigma->0) = -445.25410302 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 1872 total energy-change (2. order) :-0.2955575E-01 (-0.1234556E-01) number of electron 325.9999977 magnetization augmentation part 9.1832285 magnetization Broyden mixing: rms(total) = 0.82396E-01 rms(broyden)= 0.82217E-01 rms(prec ) = 0.92989E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9625 2.5157 1.1004 1.1004 0.9384 0.6724 0.6724 0.4728 0.2275 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23580.06331912 -Hartree energ DENC = -38275.80495368 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.56480552 PAW double counting = 34636.61280941 -33967.00118253 entropy T*S EENTRO = -0.02024908 eigenvalues EBANDS = -2591.59543323 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.29901026 eV energy without entropy = -445.27876118 energy(sigma->0) = -445.29226057 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 1936 total energy-change (2. order) : 0.4994975E-02 (-0.9664204E-03) number of electron 325.9999978 magnetization augmentation part 9.1888529 magnetization Broyden mixing: rms(total) = 0.51979E-01 rms(broyden)= 0.51869E-01 rms(prec ) = 0.56366E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0688 2.4880 1.8081 0.9377 0.9377 0.8723 0.8723 0.6366 0.6366 0.4295 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23580.06331912 -Hartree energ DENC = -38276.27183193 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.58127598 PAW double counting = 34638.55149304 -33968.93628140 entropy T*S EENTRO = -0.02880627 eigenvalues EBANDS = -2591.13505802 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.29401529 eV energy without entropy = -445.26520901 energy(sigma->0) = -445.28441320 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 1880 total energy-change (2. order) :-0.3286272E-02 (-0.8667434E-03) number of electron 325.9999978 magnetization augmentation part 9.1783345 magnetization Broyden mixing: rms(total) = 0.37895E-01 rms(broyden)= 0.37889E-01 rms(prec ) = 0.44548E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1370 2.7328 2.3718 0.9735 0.9735 0.8644 0.8644 0.7190 0.7190 0.7304 0.4207 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23580.06331912 -Hartree energ DENC = -38277.84318805 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.68113357 PAW double counting = 34605.30748193 -33935.68857402 entropy T*S EENTRO = -0.02691379 eigenvalues EBANDS = -2589.67243452 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.29730156 eV energy without entropy = -445.27038777 energy(sigma->0) = -445.28833029 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1912 total energy-change (2. order) :-0.2226369E-02 (-0.3904051E-03) number of electron 325.9999978 magnetization augmentation part 9.1790579 magnetization Broyden mixing: rms(total) = 0.29618E-01 rms(broyden)= 0.29605E-01 rms(prec ) = 0.34454E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1515 2.6579 2.3845 1.4383 0.9867 0.9867 0.8974 0.7612 0.7612 0.6846 0.6846 0.4231 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23580.06331912 -Hartree energ DENC = -38279.15207650 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.75950379 PAW double counting = 34596.17709139 -33926.55019967 entropy T*S EENTRO = -0.02893220 eigenvalues EBANDS = -2588.45010807 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.29952793 eV energy without entropy = -445.27059573 energy(sigma->0) = -445.28988386 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) :-0.1107616E-02 (-0.1773170E-03) number of electron 325.9999979 magnetization augmentation part 9.1921501 magnetization Broyden mixing: rms(total) = 0.76807E-02 rms(broyden)= 0.69939E-02 rms(prec ) = 0.90820E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1224 2.7234 2.3540 1.0646 1.0646 1.0882 1.0882 0.8005 0.8005 0.6664 0.6664 0.7297 0.4227 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23580.06331912 -Hartree energ DENC = -38279.59998024 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.76716957 PAW double counting = 34590.13336631 -33920.50554393 entropy T*S EENTRO = -0.03565397 eigenvalues EBANDS = -2588.00518661 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.30063554 eV energy without entropy = -445.26498157 energy(sigma->0) = -445.28875089 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 1928 total energy-change (2. order) :-0.1246408E-02 (-0.7729720E-04) number of electron 325.9999979 magnetization augmentation part 9.1956778 magnetization Broyden mixing: rms(total) = 0.12295E-01 rms(broyden)= 0.12236E-01 rms(prec ) = 0.14368E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1630 2.6681 2.0749 1.7927 1.0261 1.0261 1.1252 1.1252 0.9811 0.6915 0.6915 0.7468 0.7468 0.4229 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23580.06331912 -Hartree energ DENC = -38279.74850739 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.77430938 PAW double counting = 34591.10646657 -33921.48268724 entropy T*S EENTRO = -0.03690578 eigenvalues EBANDS = -2587.85975083 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.30188195 eV energy without entropy = -445.26497617 energy(sigma->0) = -445.28958003 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 2040 total energy-change (2. order) :-0.2380818E-02 (-0.7237546E-04) number of electron 325.9999978 magnetization augmentation part 9.1847202 magnetization Broyden mixing: rms(total) = 0.19445E-01 rms(broyden)= 0.19277E-01 rms(prec ) = 0.22175E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2052 3.3973 2.5499 1.7417 0.9939 0.9939 1.0815 1.0815 0.8667 0.8667 0.6718 0.6718 0.7666 0.7666 0.4228 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23580.06331912 -Hartree energ DENC = -38280.10578075 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.79987802 PAW double counting = 34602.23369430 -33932.62481804 entropy T*S EENTRO = -0.03047335 eigenvalues EBANDS = -2587.52195628 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.30426277 eV energy without entropy = -445.27378942 energy(sigma->0) = -445.29410498 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1800 total energy-change (2. order) :-0.1126765E-02 (-0.5663460E-04) number of electron 325.9999979 magnetization augmentation part 9.1927235 magnetization Broyden mixing: rms(total) = 0.67702E-02 rms(broyden)= 0.65146E-02 rms(prec ) = 0.75111E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2056 3.5818 2.4765 1.9826 1.5283 0.8999 0.8999 0.9905 0.9905 0.8176 0.8176 0.6788 0.6788 0.7532 0.4228 0.5659 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23580.06331912 -Hartree energ DENC = -38280.26697901 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.80384186 PAW double counting = 34595.94886914 -33926.33867633 entropy T*S EENTRO = -0.03582443 eigenvalues EBANDS = -2587.36181409 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.30538953 eV energy without entropy = -445.26956510 energy(sigma->0) = -445.29344806 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) :-0.6200430E-03 (-0.1637751E-04) number of electron 325.9999979 magnetization augmentation part 9.1926247 magnetization Broyden mixing: rms(total) = 0.42817E-02 rms(broyden)= 0.42795E-02 rms(prec ) = 0.49688E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2373 3.9995 2.4111 2.4111 0.9944 0.9944 1.1085 1.1085 1.1336 0.7867 0.7867 0.6737 0.6737 0.4228 0.7807 0.7807 0.7314 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23580.06331912 -Hartree energ DENC = -38280.26914304 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.80835443 PAW double counting = 34601.16084579 -33931.55180318 entropy T*S EENTRO = -0.03532653 eigenvalues EBANDS = -2587.36413037 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.30600958 eV energy without entropy = -445.27068304 energy(sigma->0) = -445.29423407 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1808 total energy-change (2. order) :-0.6808170E-03 (-0.1626369E-04) number of electron 325.9999979 magnetization augmentation part 9.1902241 magnetization Broyden mixing: rms(total) = 0.39521E-02 rms(broyden)= 0.39083E-02 rms(prec ) = 0.43772E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2430 3.8215 2.7081 2.5030 1.2953 1.2953 0.9757 0.9757 1.0661 1.0661 0.8476 0.7939 0.7939 0.6725 0.6725 0.4228 0.6110 0.6110 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23580.06331912 -Hartree energ DENC = -38280.22214535 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.81154816 PAW double counting = 34607.91607255 -33938.30698496 entropy T*S EENTRO = -0.03396210 eigenvalues EBANDS = -2587.41641203 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.30669039 eV energy without entropy = -445.27272829 energy(sigma->0) = -445.29536969 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1624 total energy-change (2. order) :-0.2658969E-03 (-0.4280883E-05) number of electron 325.9999979 magnetization augmentation part 9.1917629 magnetization Broyden mixing: rms(total) = 0.16676E-02 rms(broyden)= 0.16430E-02 rms(prec ) = 0.19297E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3238 4.8199 2.9227 2.5064 1.7518 1.0316 1.0316 1.2254 1.1261 1.1261 0.4228 0.7907 0.7907 0.6648 0.6648 0.7398 0.7398 0.7368 0.7368 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23580.06331912 -Hartree energ DENC = -38280.05457961 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.80359809 PAW double counting = 34606.42310668 -33936.81170261 entropy T*S EENTRO = -0.03486768 eigenvalues EBANDS = -2587.57770449 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.30695629 eV energy without entropy = -445.27208861 energy(sigma->0) = -445.29533373 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1496 total energy-change (2. order) :-0.3289188E-03 (-0.3849993E-05) number of electron 325.9999979 magnetization augmentation part 9.1914192 magnetization Broyden mixing: rms(total) = 0.12687E-02 rms(broyden)= 0.12623E-02 rms(prec ) = 0.13668E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3810 6.0364 2.8292 2.4657 1.6525 1.6525 1.0567 1.0567 1.0996 1.0996 0.9244 0.9244 0.4228 0.7889 0.7889 0.6697 0.6697 0.7891 0.6558 0.6558 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23580.06331912 -Hartree energ DENC = -38279.89588754 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.80074559 PAW double counting = 34605.06743488 -33935.45541287 entropy T*S EENTRO = -0.03444156 eigenvalues EBANDS = -2587.73491703 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.30728521 eV energy without entropy = -445.27284365 energy(sigma->0) = -445.29580469 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1456 total energy-change (2. order) :-0.7404056E-04 (-0.2767365E-05) number of electron 325.9999979 magnetization augmentation part 9.1911324 magnetization Broyden mixing: rms(total) = 0.16432E-02 rms(broyden)= 0.16408E-02 rms(prec ) = 0.18053E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3926 6.3542 2.8312 2.4571 1.8697 1.8697 1.0671 1.0671 1.1152 1.1152 0.4228 0.9436 0.6669 0.6669 0.8047 0.8047 0.8297 0.8297 0.7456 0.7456 0.6445 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23580.06331912 -Hartree energ DENC = -38279.86918130 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.80192046 PAW double counting = 34604.63513556 -33935.02390417 entropy T*S EENTRO = -0.03430492 eigenvalues EBANDS = -2587.76221819 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.30735925 eV energy without entropy = -445.27305433 energy(sigma->0) = -445.29592428 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1040 total energy-change (2. order) :-0.4180471E-04 (-0.5792674E-06) number of electron 325.9999979 magnetization augmentation part 9.1915760 magnetization Broyden mixing: rms(total) = 0.45254E-03 rms(broyden)= 0.44112E-03 rms(prec ) = 0.47521E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4237 7.0378 3.0057 2.4192 2.0815 1.7238 1.1122 1.1122 1.0816 1.0816 0.9877 0.9877 0.9336 0.9336 0.7874 0.7874 0.6680 0.6680 0.4228 0.6811 0.6811 0.7035 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23580.06331912 -Hartree energ DENC = -38279.80827759 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.80081956 PAW double counting = 34604.08397463 -33934.47144241 entropy T*S EENTRO = -0.03457771 eigenvalues EBANDS = -2587.82309086 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.30740106 eV energy without entropy = -445.27282334 energy(sigma->0) = -445.29587515 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1040 total energy-change (2. order) :-0.2679207E-04 (-0.5811536E-06) number of electron 325.9999979 magnetization augmentation part 9.1918699 magnetization Broyden mixing: rms(total) = 0.82132E-03 rms(broyden)= 0.81694E-03 rms(prec ) = 0.92025E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4331 7.2165 3.0745 2.4551 2.3051 1.4742 1.2768 1.2768 1.0762 1.0762 1.0693 1.0693 1.0251 0.4228 0.6679 0.6679 0.7981 0.7981 0.8150 0.8150 0.7248 0.7248 0.6996 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23580.06331912 -Hartree energ DENC = -38279.75428941 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.79956523 PAW double counting = 34603.35770452 -33933.74447701 entropy T*S EENTRO = -0.03472336 eigenvalues EBANDS = -2587.87640115 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.30742785 eV energy without entropy = -445.27270449 energy(sigma->0) = -445.29585340 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 944 total energy-change (2. order) :-0.1508280E-04 (-0.1413469E-06) number of electron 325.9999979 magnetization augmentation part 9.1916180 magnetization Broyden mixing: rms(total) = 0.30527E-03 rms(broyden)= 0.29826E-03 rms(prec ) = 0.32418E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4750 7.5574 3.2726 2.6635 2.5353 1.6120 1.4132 1.4132 1.1056 1.1056 1.0547 1.0547 0.9519 0.9519 0.4228 0.6677 0.6677 0.7857 0.7857 0.9035 0.9035 0.6945 0.6945 0.7075 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23580.06331912 -Hartree energ DENC = -38279.70654802 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.79881943 PAW double counting = 34602.66514962 -33933.05208461 entropy T*S EENTRO = -0.03453533 eigenvalues EBANDS = -2587.92343734 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.30744293 eV energy without entropy = -445.27290760 energy(sigma->0) = -445.29593115 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 992 total energy-change (2. order) :-0.1376824E-04 (-0.3452028E-06) number of electron 325.9999979 magnetization augmentation part 9.1916253 magnetization Broyden mixing: rms(total) = 0.35400E-03 rms(broyden)= 0.35311E-03 rms(prec ) = 0.39110E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4300 7.5753 3.0801 3.0801 2.5114 1.4300 1.4300 1.0744 1.0744 1.1886 1.0587 1.0587 0.9858 0.9858 0.9268 0.9268 0.7890 0.7890 0.6679 0.6679 0.4228 0.6889 0.6889 0.6877 0.5310 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23580.06331912 -Hartree energ DENC = -38279.66253357 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.79824733 PAW double counting = 34602.16365528 -33932.55062946 entropy T*S EENTRO = -0.03451094 eigenvalues EBANDS = -2587.96687867 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.30745670 eV energy without entropy = -445.27294576 energy(sigma->0) = -445.29595305 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.2815432E-05 (-0.5181217E-07) number of electron 325.9999979 magnetization augmentation part 9.1916253 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23580.06331912 -Hartree energ DENC = -38279.65914728 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.79843379 PAW double counting = 34602.31808818 -33932.70490113 entropy T*S EENTRO = -0.03459388 eigenvalues EBANDS = -2587.97053253 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.30745951 eV energy without entropy = -445.27286563 energy(sigma->0) = -445.29592822 -------------------------------------------------------------------------------------------------------- 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 -89.7082 2 -89.7329 3 -89.7035 4 -89.7006 5 -89.8630 6 -89.8409 7 -89.5609 8 -90.0530 9 -89.5702 10 -90.0456 11 -90.6803 12 -89.6771 13 -89.7159 14 -89.6965 15 -89.7919 16 -89.8084 17 -89.8398 18 -89.6893 19 -90.0405 20 -89.7361 21 -90.0545 22 -89.7041 23 -89.7609 24 -89.7081 25 -89.7032 26 -89.9024 27 -89.8249 28 -89.5372 29 -90.0602 30 -89.5656 31 -90.0459 32 -89.6882 33 -89.7162 34 -89.6855 35 -89.7644 36 -89.7766 37 -89.9790 38 -89.7272 39 -90.0402 40 -89.7279 41 -90.0506 42 -90.6427 43 -76.2963 44 -76.6021 45 -76.8417 46 -76.8388 47 -76.5559 48 -76.3017 49 -76.8397 50 -76.8452 51 -76.4303 52 -76.6005 53 -76.8314 54 -76.8376 55 -76.6092 56 -76.6978 57 -76.8403 58 -76.8340 59 -39.8106 60 -40.1432 61 -40.1739 62 -39.7578 63 -40.1506 64 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-.130E+02 -.122E-02 -.182E-02 -.412E-03 0.238E+02 -.836E+03 -.420E+02 -.247E+02 0.885E+03 0.451E+02 0.915E+00 -.484E+02 -.316E+01 -.145E-03 0.123E-02 0.157E-03 -.232E+03 -.800E+03 0.262E+03 0.254E+03 0.810E+03 -.272E+03 -.222E+02 -.111E+02 0.938E+01 0.811E-03 -.104E-02 -.297E-02 ----------------------------------------------------------------------------------------------- -.709E+02 0.531E+02 0.380E+02 -.568E-13 -.227E-12 0.114E-12 0.709E+02 -.531E+02 -.380E+02 -.847E-03 -.253E-01 -.667E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.50644 7.79011 0.68224 0.006215 -0.008265 -0.016229 6.51154 9.75560 4.81740 0.003020 0.000416 0.022813 0.75888 7.78403 2.08771 0.006912 0.002140 0.025586 0.75916 9.71197 3.44197 0.016127 0.000491 0.001384 6.56803 13.71347 4.73697 0.050849 0.041295 0.088066 0.80183 13.62783 3.33713 -0.067286 -0.008040 -0.096913 6.50772 11.61905 0.71541 0.033357 0.010016 -0.022343 6.47831 5.81682 4.79064 0.002143 0.004706 0.021776 0.76662 11.61810 2.09203 -0.000358 0.039089 0.062224 0.72973 5.79807 3.40199 0.001590 0.000608 -0.013012 2.59584 16.75783 5.61913 0.602982 -0.486915 -0.170370 6.50953 7.79912 6.12290 0.002848 -0.002776 -0.022289 6.50978 9.72990 10.17759 0.018786 0.006419 0.014927 0.76128 7.82357 7.52169 0.006905 0.020250 0.029146 0.76689 9.81065 8.80996 0.010833 0.025466 -0.060501 6.51582 13.60496 10.28735 -0.022370 0.052665 0.048856 0.77473 13.73087 8.93866 0.089526 0.398690 -0.095341 6.52099 11.75268 6.08706 0.000326 0.006425 0.005128 6.47843 5.79826 10.21453 0.001855 0.001289 0.015016 0.76717 11.81039 7.50068 0.012077 0.003180 0.000666 0.73239 5.82448 8.83290 0.003266 0.011944 -0.021138 2.67501 7.79059 0.68258 -0.001383 -0.008553 -0.022512 2.67705 9.76701 4.81252 -0.006654 0.048189 0.065441 4.59090 7.79261 2.08708 -0.003375 0.003588 0.025761 4.59777 9.71725 3.44801 -0.012632 0.022081 -0.006243 2.72919 13.71064 4.68735 0.016777 0.347249 0.243573 4.64998 13.66075 3.35680 0.104962 -0.015692 -0.138354 2.69709 11.61658 0.73489 0.002359 -0.018019 -0.015169 2.64589 5.81249 4.78832 0.001619 0.024501 0.025795 4.61198 11.64138 2.12169 0.035629 0.003746 -0.016647 4.56260 5.80692 3.40291 -0.000027 -0.005734 -0.012841 2.67369 7.80047 6.11965 0.000086 0.032214 -0.045536 2.68423 9.73505 10.18438 -0.012192 -0.020018 0.015165 4.59073 7.80863 7.51573 -0.005780 -0.002496 0.020797 4.59562 9.78447 8.80513 -0.005734 -0.001045 -0.034306 2.67811 13.59276 10.31133 0.084612 -0.014008 0.080939 4.58654 13.67162 8.93059 -0.005931 -0.208409 0.072102 2.68532 11.78076 6.08973 -0.013786 -0.078939 0.003782 2.64819 5.79769 10.21576 -0.000134 0.005733 0.018399 4.60304 11.76601 7.49476 -0.017669 0.026669 0.032337 4.56274 5.81572 8.83042 0.001624 -0.000836 -0.019585 4.58582 16.70018 8.07143 -0.011694 0.353748 0.058840 2.81566 15.10134 5.57704 -0.111339 0.212667 -0.043180 0.85707 14.93174 2.27812 0.012397 -0.000065 0.016386 2.56325 4.51016 5.85941 0.008332 0.015951 0.003474 0.64491 4.48779 2.34087 0.007028 0.000627 -0.002398 2.79172 14.91521 0.50500 -0.003589 -0.031840 0.005887 1.01914 15.28057 8.39626 0.067236 -0.508881 0.082037 2.56185 4.49196 0.44448 0.005901 -0.001834 0.004421 0.64736 4.54131 7.73969 0.007275 0.001036 -0.002217 6.60815 15.00280 5.78390 -0.050557 -0.224492 0.005231 4.70886 14.96899 2.30177 0.016895 -0.049395 0.000416 6.39283 4.51606 5.86307 0.007653 -0.000736 0.002180 4.47928 4.49826 2.33995 0.005452 -0.004075 -0.004573 6.60200 14.93582 0.47731 -0.034412 -0.011888 0.014206 4.58084 15.07692 8.07889 -0.004591 0.058602 -0.105504 6.39434 4.49249 0.44299 0.004112 -0.003979 0.004853 4.47801 4.52713 7.74348 0.010101 0.000016 -0.001430 0.09311 15.03252 1.62557 -0.025972 -0.022410 -0.000913 7.15300 4.43551 6.51621 -0.005172 0.000143 -0.005786 1.40344 4.40001 1.68846 -0.004019 0.000582 0.004031 2.02011 15.03886 1.14480 -0.006814 0.024273 0.011521 0.52161 15.77111 7.71608 -0.091758 -0.005841 -0.001710 7.15255 4.40331 1.09569 -0.002717 0.000247 -0.004736 1.40990 4.44889 7.09082 -0.004569 0.003445 0.005408 7.23318 15.74461 5.66575 0.031903 0.181199 -0.121624 3.93851 15.05089 1.65064 -0.001317 0.015695 0.012695 3.32276 4.42460 6.51232 -0.003653 0.006619 -0.006389 5.23759 4.40914 1.68750 -0.003218 -0.000081 0.002513 5.84231 15.04916 1.13504 0.001874 0.003583 -0.011624 3.32042 4.40551 1.09702 -0.002552 -0.000783 -0.002974 5.23929 4.44133 7.09206 -0.004068 -0.001965 0.005055 3.34412 19.04900 7.10874 0.002071 -0.018654 0.078868 3.44025 17.41055 6.99589 -0.255469 -0.027230 0.367888 6.07736 17.19687 7.78808 -0.149998 -0.056597 -0.067881 2.24647 17.17981 4.10811 -0.055945 0.210121 0.021900 4.20135 17.22845 9.52545 -0.014642 -0.070339 0.072866 1.04597 16.90560 6.18905 -0.044743 -0.054623 -0.059087 3.32347 20.01433 7.17035 -0.038143 0.286296 0.013791 4.33551 17.48056 5.32187 -0.199254 -0.538460 -0.462790 ----------------------------------------------------------------------------------- total drift: 0.036621 -0.012183 0.073605 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -445.3074595138 eV energy without entropy= -445.2728656308 energy(sigma->0) = -445.29592822 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 11.4 % volume of typ 2: 1.2 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.4 % total charge # of ion s p d tot ------------------------------------------ 1 0.724 0.925 0.057 1.706 2 0.723 0.928 0.061 1.712 3 0.724 0.926 0.057 1.707 4 0.723 0.933 0.062 1.718 5 0.705 0.921 0.161 1.787 6 0.710 0.925 0.152 1.787 7 0.726 0.940 0.059 1.725 8 0.706 0.915 0.148 1.769 9 0.726 0.938 0.059 1.723 10 0.706 0.916 0.148 1.771 11 0.599 0.892 0.460 1.950 12 0.725 0.927 0.057 1.709 13 0.723 0.931 0.062 1.717 14 0.725 0.922 0.057 1.704 15 0.724 0.917 0.059 1.700 16 0.712 0.926 0.151 1.789 17 0.705 0.915 0.163 1.783 18 0.726 0.921 0.056 1.702 19 0.706 0.917 0.149 1.772 20 0.726 0.911 0.054 1.691 21 0.706 0.915 0.148 1.769 22 0.724 0.925 0.057 1.706 23 0.724 0.921 0.060 1.704 24 0.724 0.925 0.057 1.706 25 0.723 0.932 0.062 1.718 26 0.704 0.919 0.168 1.790 27 0.711 0.925 0.152 1.788 28 0.726 0.943 0.060 1.728 29 0.706 0.914 0.148 1.768 30 0.726 0.937 0.059 1.722 31 0.706 0.916 0.148 1.771 32 0.725 0.924 0.057 1.706 33 0.723 0.930 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 0.929 0.153 1.793 37 0.705 0.918 0.169 1.792 38 0.725 0.915 0.055 1.695 39 0.706 0.917 0.149 1.772 40 0.725 0.918 0.055 1.698 41 0.706 0.915 0.148 1.770 42 0.627 0.955 0.488 2.069 43 1.236 2.958 0.005 4.199 44 1.247 2.937 0.009 4.193 45 1.247 2.931 0.009 4.188 46 1.247 2.931 0.009 4.187 47 1.247 2.936 0.009 4.192 48 1.244 2.940 0.009 4.194 49 1.247 2.931 0.009 4.188 50 1.247 2.933 0.009 4.188 51 1.244 2.942 0.010 4.196 52 1.247 2.934 0.009 4.190 53 1.247 2.932 0.009 4.188 54 1.247 2.932 0.009 4.188 55 1.247 2.934 0.009 4.191 56 1.236 2.979 0.005 4.220 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 0.147 0.006 0.000 0.153 64 0.139 0.006 0.000 0.145 65 0.139 0.006 0.000 0.145 66 0.147 0.006 0.000 0.153 67 0.136 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 0.137 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 0.136 0.007 0.001 0.143 74 1.030 2.016 0.008 3.054 75 1.474 3.749 0.006 5.229 76 1.474 3.751 0.006 5.231 77 1.475 3.747 0.006 5.228 78 1.471 3.753 0.004 5.229 79 1.471 3.749 0.007 5.227 80 1.493 3.640 0.004 5.136 -------------------------------------------------- tot 61.83 110.30 4.99 177.11 total amount of memory used by VASP MPI-rank0 810212. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9197. 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): 773.260 User time (sec): 771.472 System time (sec): 1.788 Elapsed time (sec): 773.334 Maximum memory used (kb): 1583060. Average memory used (kb): N/A Minor page faults: 185560 Major page faults: 0 Voluntary context switches: 8215