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 12:47:51 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 2.36 18 2.36 3 0.099 0.307 0.193- 4 2.35 1 2.38 22 2.38 10 2.38 4 0.099 0.383 0.318- 9 2.34 3 2.35 2 2.36 23 2.36 5 0.859 0.542 0.438- 51 1.65 6 2.36 27 2.37 18 2.39 6 0.103 0.538 0.306- 44 1.68 9 2.35 5 2.36 26 2.36 7 0.847 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 0.099 0.459 0.192- 4 2.34 6 2.35 28 2.36 7 2.36 10 0.095 0.229 0.314- 46 1.69 8 2.37 29 2.37 3 2.38 11 0.337 0.661 0.520- 76 1.61 43 1.68 78 1.70 74 1.72 80 2.03 12 0.850 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 2.36 32 2.37 12 2.37 21 2.39 15 0.100 0.387 0.813- 13 2.36 33 2.36 14 2.36 20 2.38 16 0.850 0.537 0.950- 55 1.68 7 2.35 37 2.36 17 2.36 17 0.101 0.542 0.824- 48 1.62 16 2.36 36 2.37 20 2.42 18 0.851 0.464 0.561- 2 2.36 20 2.37 40 2.38 5 2.39 19 0.845 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38 20 0.100 0.465 0.691- 18 2.37 38 2.37 15 2.38 17 2.42 21 0.096 0.230 0.815- 50 1.69 19 2.36 39 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 0.350 0.385 0.444- 32 2.35 25 2.35 4 2.36 38 2.37 24 0.599 0.308 0.192- 25 2.36 1 2.38 22 2.38 31 2.38 25 0.600 0.384 0.318- 30 2.33 2 2.35 23 2.35 24 2.36 26 0.352 0.541 0.434- 43 1.66 6 2.36 27 2.36 38 2.40 27 0.607 0.540 0.311- 52 1.68 26 2.36 30 2.36 5 2.37 28 0.353 0.459 0.068- 33 2.34 36 2.35 9 2.36 30 2.37 29 0.345 0.229 0.442- 45 1.69 10 2.37 31 2.37 32 2.39 30 0.602 0.460 0.198- 25 2.33 7 2.36 27 2.36 28 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 0.565- 23 2.35 34 2.37 14 2.37 29 2.39 33 0.351 0.384 0.940- 28 2.34 22 2.36 35 2.36 15 2.36 34 0.599 0.308 0.693- 35 2.36 12 2.37 32 2.37 41 2.39 35 0.600 0.387 0.812- 13 2.36 34 2.36 33 2.36 40 2.38 36 0.352 0.537 0.952- 47 1.68 28 2.35 37 2.36 17 2.37 37 0.600 0.540 0.823- 56 1.65 36 2.36 16 2.36 40 2.38 38 0.351 0.463 0.562- 23 2.37 20 2.37 40 2.37 26 2.40 39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38 40 0.601 0.465 0.691- 38 2.37 35 2.38 18 2.38 37 2.38 41 0.595 0.230 0.815- 58 1.69 39 2.36 19 2.36 34 2.39 42 0.602 0.660 0.745- 77 1.60 75 1.60 56 1.64 74 1.72 43 0.353 0.595 0.519- 26 1.66 11 1.68 44 0.112 0.590 0.210- 59 1.01 6 1.68 45 0.334 0.178 0.541- 68 1.00 29 1.69 46 0.084 0.177 0.216- 61 1.00 10 1.69 47 0.363 0.589 0.046- 62 1.01 36 1.68 48 0.119 0.602 0.776- 63 0.97 17 1.62 49 0.334 0.177 0.041- 71 1.00 39 1.69 50 0.085 0.179 0.714- 65 1.01 21 1.69 51 0.863 0.593 0.534- 66 0.98 5 1.65 52 0.615 0.591 0.211- 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 0.594 0.595 0.743- 42 1.64 37 1.65 57 0.834 0.177 0.041- 64 1.00 19 1.69 58 0.584 0.179 0.714- 72 1.01 41 1.69 59 0.013 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 0.263 0.594 0.106- 47 1.01 63 0.079 0.625 0.710- 48 0.97 64 0.933 0.174 0.101- 57 1.00 65 0.184 0.176 0.654- 50 1.01 66 0.949 0.621 0.528- 51 0.98 67 0.515 0.595 0.151- 52 1.01 68 0.433 0.175 0.601- 45 1.00 69 0.684 0.174 0.156- 54 1.00 70 0.763 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 0.441 0.750 0.650- 79 0.98 74 0.451 0.686 0.645- 42 1.72 11 1.72 75 0.798 0.679 0.720- 42 1.60 76 0.292 0.678 0.381- 11 1.61 77 0.545 0.681 0.879- 42 1.60 78 0.131 0.666 0.577- 11 1.70 79 0.435 0.788 0.661- 73 0.98 80 0.574 0.693 0.486- 11 2.03 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) 0.849102870 0.307672450 0.062754600 0.849700780 0.385250940 0.444554930 0.099021040 0.307419200 0.192546120 0.099055940 0.383478250 0.317507460 0.858886820 0.542273460 0.437736490 0.102877370 0.537606220 0.306060260 0.847329390 0.458999970 0.066330310 0.845455810 0.229756590 0.442146660 0.099305200 0.458578590 0.192159430 0.095244410 0.229005530 0.313822980 0.337443190 0.660997060 0.520289010 0.849628150 0.308018450 0.564918170 0.849340870 0.384406020 0.939219360 0.099297580 0.309064800 0.694330700 0.100155690 0.387450040 0.812757390 0.850454640 0.537205510 0.949632060 0.101183800 0.542236050 0.823599450 0.850917780 0.464237970 0.560832610 0.845495560 0.228999940 0.942580290 0.100269730 0.465401350 0.690566500 0.095606340 0.230109300 0.814921950 0.349121500 0.307674870 0.062872030 0.349725320 0.384782250 0.443567630 0.599179770 0.307869440 0.192499070 0.600283800 0.383928700 0.317868750 0.352174540 0.540620040 0.433878890 0.607036290 0.540310720 0.310845400 0.353034560 0.458888780 0.068154180 0.345237900 0.229456140 0.441970910 0.601571420 0.460428980 0.197905850 0.595412480 0.229373350 0.313982080 0.348760840 0.307727570 0.564800690 0.350637780 0.384492520 0.939780890 0.599143900 0.308415700 0.693393210 0.599911420 0.386509350 0.812085520 0.351967900 0.536995280 0.951595790 0.599963490 0.540132840 0.823177170 0.351052410 0.463398910 0.561914030 0.345591330 0.229001180 0.942706130 0.601153350 0.464779730 0.691277120 0.595471620 0.229742660 0.814774570 0.601639990 0.660122610 0.745055950 0.353076860 0.595014550 0.518594110 0.112416560 0.589576640 0.209962440 0.334448620 0.178006670 0.540593750 0.084145260 0.177275470 0.215979800 0.363284720 0.589198880 0.046420610 0.118609240 0.602470690 0.775668270 0.334352270 0.177460490 0.041057920 0.084533560 0.179445560 0.714121740 0.863303380 0.592579170 0.534377930 0.614673010 0.591079810 0.211213770 0.834223330 0.178399650 0.540998020 0.584563690 0.177716060 0.215914620 0.862122280 0.589844470 0.043637940 0.594408870 0.595446840 0.743022120 0.834433100 0.177463130 0.040930030 0.584331260 0.178897760 0.714485540 0.012951000 0.593875580 0.149965460 0.933418920 0.175166220 0.601223820 0.183166570 0.173775550 0.155839730 0.263106220 0.593793730 0.106194090 0.078588700 0.625487960 0.710447420 0.933419530 0.173933120 0.101109300 0.184050720 0.175753410 0.654297390 0.948733590 0.621142160 0.528448160 0.514654450 0.594663120 0.150927660 0.433485620 0.174675170 0.600876890 0.683533650 0.174151160 0.155740290 0.763469610 0.593937770 0.104703260 0.433399040 0.174019920 0.101198840 0.683681060 0.175466510 0.654428000 0.440655370 0.750030910 0.649935470 0.450616340 0.685949470 0.644658780 0.797724020 0.679271300 0.719904100 0.291524890 0.677872930 0.381273330 0.544845550 0.680785220 0.878766050 0.130932960 0.666434520 0.576857040 0.434936650 0.788173400 0.661496550 0.574377710 0.693379990 0.485608500 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) 0.84910287 0.30767245 0.06275460 0.84970078 0.38525094 0.44455493 0.09902104 0.30741920 0.19254612 0.09905594 0.38347825 0.31750746 0.85888682 0.54227346 0.43773649 0.10287737 0.53760622 0.30606026 0.84732939 0.45899997 0.06633031 0.84545581 0.22975659 0.44214666 0.09930520 0.45857859 0.19215943 0.09524441 0.22900553 0.31382298 0.33744319 0.66099706 0.52028901 0.84962815 0.30801845 0.56491817 0.84934087 0.38440602 0.93921936 0.09929758 0.30906480 0.69433070 0.10015569 0.38745004 0.81275739 0.85045464 0.53720551 0.94963206 0.10118380 0.54223605 0.82359945 0.85091778 0.46423797 0.56083261 0.84549556 0.22899994 0.94258029 0.10026973 0.46540135 0.69056650 0.09560634 0.23010930 0.81492195 0.34912150 0.30767487 0.06287203 0.34972532 0.38478225 0.44356763 0.59917977 0.30786944 0.19249907 0.60028380 0.38392870 0.31786875 0.35217454 0.54062004 0.43387889 0.60703629 0.54031072 0.31084540 0.35303456 0.45888878 0.06815418 0.34523790 0.22945614 0.44197091 0.60157142 0.46042898 0.19790585 0.59541248 0.22937335 0.31398208 0.34876084 0.30772757 0.56480069 0.35063778 0.38449252 0.93978089 0.59914390 0.30841570 0.69339321 0.59991142 0.38650935 0.81208552 0.35196790 0.53699528 0.95159579 0.59996349 0.54013284 0.82317717 0.35105241 0.46339891 0.56191403 0.34559133 0.22900118 0.94270613 0.60115335 0.46477973 0.69127712 0.59547162 0.22974266 0.81477457 0.60163999 0.66012261 0.74505595 0.35307686 0.59501455 0.51859411 0.11241656 0.58957664 0.20996244 0.33444862 0.17800667 0.54059375 0.08414526 0.17727547 0.21597980 0.36328472 0.58919888 0.04642061 0.11860924 0.60247069 0.77566827 0.33435227 0.17746049 0.04105792 0.08453356 0.17944556 0.71412174 0.86330338 0.59257917 0.53437793 0.61467301 0.59107981 0.21121377 0.83422333 0.17839965 0.54099802 0.58456369 0.17771606 0.21591462 0.86212228 0.58984447 0.04363794 0.59440887 0.59544684 0.74302212 0.83443310 0.17746313 0.04093003 0.58433126 0.17889776 0.71448554 0.01295100 0.59387558 0.14996546 0.93341892 0.17516622 0.60122382 0.18316657 0.17377555 0.15583973 0.26310622 0.59379373 0.10619409 0.07858870 0.62548796 0.71044742 0.93341953 0.17393312 0.10110930 0.18405072 0.17575341 0.65429739 0.94873359 0.62114216 0.52844816 0.51465445 0.59466312 0.15092766 0.43348562 0.17467517 0.60087689 0.68353365 0.17415116 0.15574029 0.76346961 0.59393777 0.10470326 0.43339904 0.17401992 0.10119884 0.68368106 0.17546651 0.65442800 0.44065537 0.75003091 0.64993547 0.45061634 0.68594947 0.64465878 0.79772402 0.67927130 0.71990410 0.29152489 0.67787293 0.38127333 0.54484555 0.68078522 0.87876605 0.13093296 0.66643452 0.57685704 0.43493665 0.78817340 0.66149655 0.57437771 0.69337999 0.48560850 position of ions in cartesian coordinates (Angst): 6.50676020 7.79217400 0.68008792 6.51134205 9.75694236 4.81775736 0.75880813 7.78576014 2.08667236 0.75907557 9.71204686 3.44091090 6.58173559 13.73372610 4.74386415 0.78835957 13.61552265 3.31685461 6.49316985 11.62472504 0.71883882 6.47881242 5.81886135 4.79165831 0.76098568 11.61405309 2.08248170 0.72986744 5.79983985 3.40098123 2.58586091 16.74054374 5.63850728 6.51078548 7.80093687 6.12216509 6.50858402 9.73554374 10.17856440 0.76092729 7.82743694 7.52464232 0.76750307 9.81263720 8.80806315 6.51711895 13.60537419 10.29140954 0.77538158 13.73277865 8.92556138 6.52066804 11.75738368 6.07788881 6.47911703 5.79969828 10.21498767 0.76837697 11.78684767 7.48384871 0.73264094 5.82779415 8.83152105 2.67535297 7.79223529 0.68136054 2.67998010 9.74507222 4.80705773 4.59157450 7.79716301 2.08616247 4.60003479 9.72345504 3.44482629 2.69874872 13.69185126 4.70205834 4.65177979 13.68401736 3.36871242 2.70533914 11.62190902 0.73860457 2.64559255 5.81125209 4.78975366 4.60990195 11.66091643 2.14475715 4.56270538 5.80915534 3.40270544 2.67258919 7.79356998 6.12089193 2.68697237 9.73773446 10.18464985 4.59129962 7.81099770 7.51448250 4.59718120 9.78881310 8.80078192 2.69716521 13.60004986 10.31269099 4.59758022 13.67951233 8.92098502 2.69014972 11.73613347 6.08960844 2.64830092 5.79972968 10.21635143 4.60669824 11.77110440 7.49154988 4.56315857 5.81850856 8.82992386 4.61042741 16.71839725 8.07436504 2.70566329 15.06945750 5.62013920 0.86145934 14.93173590 2.27541755 2.56291322 4.50823253 5.85855502 0.64481354 4.48971401 2.34062925 2.78388714 14.92216867 0.50307222 0.90891447 15.25829319 8.40611872 2.56217488 4.49439986 0.44495535 0.64778912 4.54467414 7.73912297 6.61558013 15.00777858 5.79119257 4.71030074 14.96980548 2.28897854 6.39273680 4.51818522 5.86293620 4.47957001 4.50087248 2.33992287 6.60652924 14.93851902 0.47291570 4.55501461 15.08040576 8.05232390 6.39434429 4.49446672 0.44356938 4.47778888 4.53080045 7.74306556 0.09924481 15.04061171 1.62521468 7.15288253 4.43629472 6.51561886 1.40362374 4.40107433 1.68887567 2.01620927 15.03853876 1.15085296 0.60223307 15.84123317 7.69930341 7.15288720 4.40506498 1.09574777 1.41039907 4.45116601 7.09079093 7.27024037 15.73117057 5.72693011 3.94384852 15.06055711 1.63564229 3.32184365 4.42385829 6.51185908 5.23798671 4.41058711 1.68779802 5.85054397 15.04218675 1.13469645 3.32118018 4.40726330 1.09671814 5.23911633 4.44389993 7.09220639 3.37678617 18.99543283 7.04351967 3.45311808 17.37249347 6.98633481 6.11303894 17.20336080 7.80178791 2.23398438 17.16794540 4.13195821 4.17520593 17.24170264 9.52341616 1.00335237 16.87825394 6.25154973 3.33296304 19.96143716 7.16881010 4.40151383 17.56068030 5.26266557 -------------------------------------------------------------------------------------------------------- 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 810218. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9203. kBytes fftplans : 75476. kBytes grid : 187729. kBytes one-center: 245. kBytes wavefun : 507565. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 25 NGY = 83 NGZ = 35 (NGX = 80 NGY =252 NGZ =108) gives a total of 72625 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 326.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2356 Maximum index for augmentation-charges 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 : 1696 total energy-change (2. order) : 0.2099473E+04 (-0.1160154E+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 = 23581.73015121 -Hartree energ DENC = -37762.09903365 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.91589645 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.01780903 eigenvalues EBANDS = -530.17870280 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2099.47347313 eV energy without entropy = 2099.45566410 energy(sigma->0) = 2099.46753678 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2152 total energy-change (2. order) :-0.2237974E+04 (-0.2149918E+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 = 23581.73015121 -Hartree energ DENC = -37762.09903365 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.91589645 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00268630 eigenvalues EBANDS = -2768.13715191 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -138.50009870 eV energy without entropy = -138.50278501 energy(sigma->0) = -138.50099414 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1864 total energy-change (2. order) :-0.3258718E+03 (-0.3212461E+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 = 23581.73015121 -Hartree energ DENC = -37762.09903365 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.91589645 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03169449 eigenvalues EBANDS = -3093.97459339 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -464.37192098 eV energy without entropy = -464.34022649 energy(sigma->0) = -464.36135615 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1960 total energy-change (2. order) :-0.1301381E+02 (-0.1296388E+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 = 23581.73015121 -Hartree energ DENC = -37762.09903365 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.91589645 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03170032 eigenvalues EBANDS = -3106.98840045 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -477.38573387 eV energy without entropy = -477.35403355 energy(sigma->0) = -477.37516710 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2104 total energy-change (2. order) :-0.4891618E+00 (-0.4888712E+00) number of electron 325.9999890 magnetization augmentation part 12.2374869 magnetization Broyden mixing: rms(total) = 0.42752E+01 rms(broyden)= 0.42719E+01 rms(prec ) = 0.44691E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23581.73015121 -Hartree energ DENC = -37762.09903365 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.91589645 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03173414 eigenvalues EBANDS = -3107.47752847 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -477.87489572 eV energy without entropy = -477.84316157 energy(sigma->0) = -477.86431767 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2032 total energy-change (2. order) : 0.2976094E+02 (-0.1477335E+02) number of electron 325.9999919 magnetization augmentation part 9.3471953 magnetization Broyden mixing: rms(total) = 0.27057E+01 rms(broyden)= 0.27031E+01 rms(prec ) = 0.27582E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8967 0.8967 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23581.73015121 -Hartree energ DENC = -38169.08840343 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.38001571 PAW double counting = 19855.83770883 -19186.93937327 entropy T*S EENTRO = 0.04121984 eigenvalues EBANDS = -2690.95715246 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -448.11395936 eV energy without entropy = -448.15517920 energy(sigma->0) = -448.12769931 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1848 total energy-change (2. order) : 0.2507290E+01 (-0.2430487E+01) number of electron 325.9999906 magnetization augmentation part 8.9885955 magnetization Broyden mixing: rms(total) = 0.12229E+01 rms(broyden)= 0.12222E+01 rms(prec ) = 0.12542E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0490 1.0490 1.0490 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23581.73015121 -Hartree energ DENC = -38210.38207889 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.02973933 PAW double counting = 26709.30799730 -26040.15823937 entropy T*S EENTRO = -0.07495349 eigenvalues EBANDS = -2650.94115974 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.60666944 eV energy without entropy = -445.53171595 energy(sigma->0) = -445.58168494 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 2128 total energy-change (2. order) :-0.2493262E+00 (-0.8308725E+00) number of electron 325.9999922 magnetization augmentation part 9.0032877 magnetization Broyden mixing: rms(total) = 0.79190E+00 rms(broyden)= 0.79001E+00 rms(prec ) = 0.84354E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0829 1.4041 1.2195 0.6252 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23581.73015121 -Hartree energ DENC = -38218.16135996 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.35036291 PAW double counting = 30701.64735016 -30032.12616624 entropy T*S EENTRO = 0.00355611 eigenvalues EBANDS = -2646.18176407 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.85599566 eV energy without entropy = -445.85955177 energy(sigma->0) = -445.85718103 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 2200 total energy-change (2. order) : 0.9354497E-01 (-0.9053048E+00) number of electron 325.9999894 magnetization augmentation part 9.5190898 magnetization Broyden mixing: rms(total) = 0.80566E+00 rms(broyden)= 0.79940E+00 rms(prec ) = 0.91433E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1400 2.2916 0.9446 0.9446 0.3793 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23581.73015121 -Hartree energ DENC = -38237.15672676 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.85149020 PAW double counting = 32563.29587676 -31893.56655600 entropy T*S EENTRO = -0.02206411 eigenvalues EBANDS = -2628.77649620 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.76245069 eV energy without entropy = -445.74038659 energy(sigma->0) = -445.75509599 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 2464 total energy-change (2. order) : 0.3208294E+00 (-0.1358405E+00) number of electron 325.9999921 magnetization augmentation part 9.0959611 magnetization Broyden mixing: rms(total) = 0.46768E+00 rms(broyden)= 0.45946E+00 rms(prec ) = 0.52216E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1342 2.3955 1.0418 1.0418 0.8763 0.3153 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23581.73015121 -Hartree energ DENC = -38270.22279080 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.93558688 PAW double counting = 34680.48713185 -34011.06203496 entropy T*S EENTRO = 0.01454488 eigenvalues EBANDS = -2598.20608454 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.44162126 eV energy without entropy = -445.45616614 energy(sigma->0) = -445.44646956 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 1872 total energy-change (2. order) : 0.3575354E+00 (-0.7031725E-01) number of electron 325.9999917 magnetization augmentation part 9.1083364 magnetization Broyden mixing: rms(total) = 0.20129E+00 rms(broyden)= 0.20122E+00 rms(prec ) = 0.22560E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0843 2.3996 1.2879 0.9111 0.9111 0.6698 0.3263 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23581.73015121 -Hartree energ DENC = -38278.88720645 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.48403899 PAW double counting = 34856.52648500 -34187.09135267 entropy T*S EENTRO = -0.02121122 eigenvalues EBANDS = -2589.70686494 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.08408586 eV energy without entropy = -445.06287464 energy(sigma->0) = -445.07701545 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 1976 total energy-change (2. order) : 0.1626870E-01 (-0.1881805E-01) number of electron 325.9999911 magnetization augmentation part 9.1931709 magnetization Broyden mixing: rms(total) = 0.89428E-01 rms(broyden)= 0.87054E-01 rms(prec ) = 0.93904E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9977 2.3878 1.4508 0.8897 0.8897 0.3321 0.5168 0.5168 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23581.73015121 -Hartree energ DENC = -38277.65281531 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.42421795 PAW double counting = 34737.43059263 -34067.87325698 entropy T*S EENTRO = -0.05465172 eigenvalues EBANDS = -2590.95392914 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.06781716 eV energy without entropy = -445.01316544 energy(sigma->0) = -445.04959992 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 1880 total energy-change (2. order) :-0.6384880E-02 (-0.2979446E-02) number of electron 325.9999913 magnetization augmentation part 9.1792541 magnetization Broyden mixing: rms(total) = 0.59178E-01 rms(broyden)= 0.59123E-01 rms(prec ) = 0.63293E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0879 2.3878 2.0877 0.8819 0.8819 0.7270 0.7270 0.6802 0.3292 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23581.73015121 -Hartree energ DENC = -38277.35487774 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.43053051 PAW double counting = 34679.87181184 -34010.30632728 entropy T*S EENTRO = -0.04295731 eigenvalues EBANDS = -2591.28440748 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.07420204 eV energy without entropy = -445.03124473 energy(sigma->0) = -445.05988293 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 2264 total energy-change (2. order) :-0.3619537E-01 (-0.1404030E-01) number of electron 325.9999906 magnetization augmentation part 9.2744853 magnetization Broyden mixing: rms(total) = 0.25460E+00 rms(broyden)= 0.25333E+00 rms(prec ) = 0.28882E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1168 2.4623 2.4403 0.8967 0.8967 0.9736 0.9736 0.6203 0.3361 0.4512 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23581.73015121 -Hartree energ DENC = -38278.37404839 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.47258323 PAW double counting = 34569.14274970 -33899.52359404 entropy T*S EENTRO = -0.07204233 eigenvalues EBANDS = -2590.36807101 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.11039741 eV energy without entropy = -445.03835508 energy(sigma->0) = -445.08638330 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 2408 total energy-change (2. order) : 0.3629796E-01 (-0.2034721E-01) number of electron 325.9999914 magnetization augmentation part 9.1689006 magnetization Broyden mixing: rms(total) = 0.73007E-01 rms(broyden)= 0.68571E-01 rms(prec ) = 0.77862E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0987 2.7605 2.4628 1.0236 0.9152 0.9152 0.8072 0.7094 0.7094 0.3419 0.3419 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23581.73015121 -Hartree energ DENC = -38278.53995531 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.56816800 PAW double counting = 34537.80442706 -33868.19408028 entropy T*S EENTRO = -0.03321858 eigenvalues EBANDS = -2590.29146576 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.07409945 eV energy without entropy = -445.04088087 energy(sigma->0) = -445.06302659 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1848 total energy-change (2. order) :-0.8462616E-02 (-0.9186319E-03) number of electron 325.9999913 magnetization augmentation part 9.1766535 magnetization Broyden mixing: rms(total) = 0.54759E-01 rms(broyden)= 0.54663E-01 rms(prec ) = 0.61319E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0489 2.8913 2.5176 0.9126 0.9126 0.6946 0.6946 0.9033 0.8395 0.3432 0.4141 0.4141 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23581.73015121 -Hartree energ DENC = -38278.90799451 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.57755979 PAW double counting = 34502.54389356 -33832.92714066 entropy T*S EENTRO = -0.03744450 eigenvalues EBANDS = -2589.94346116 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.08256207 eV energy without entropy = -445.04511757 energy(sigma->0) = -445.07008057 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 2200 total energy-change (2. order) : 0.1183883E-02 (-0.2275601E-03) number of electron 325.9999912 magnetization augmentation part 9.1965177 magnetization Broyden mixing: rms(total) = 0.11735E-01 rms(broyden)= 0.11062E-01 rms(prec ) = 0.13034E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0526 2.7804 2.5119 0.8703 0.8703 0.8789 0.8789 0.9693 0.8237 0.6734 0.6734 0.3501 0.3501 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23581.73015121 -Hartree energ DENC = -38278.74790402 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.56214245 PAW double counting = 34464.26232205 -33794.63239637 entropy T*S EENTRO = -0.04733625 eigenvalues EBANDS = -2590.09023146 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.08137819 eV energy without entropy = -445.03404193 energy(sigma->0) = -445.06559944 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) :-0.1569929E-02 (-0.1962300E-03) number of electron 325.9999912 magnetization augmentation part 9.2024840 magnetization Broyden mixing: rms(total) = 0.14798E-01 rms(broyden)= 0.14665E-01 rms(prec ) = 0.17640E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0796 2.6811 2.5793 1.3575 0.9997 0.9997 0.8138 0.8138 0.9510 0.8817 0.6275 0.6275 0.3515 0.3515 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23581.73015121 -Hartree energ DENC = -38278.85208362 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.56880346 PAW double counting = 34468.87650169 -33799.24878840 entropy T*S EENTRO = -0.04987436 eigenvalues EBANDS = -2589.98953231 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.08294812 eV energy without entropy = -445.03307376 energy(sigma->0) = -445.06632333 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.2702070E-02 (-0.1078725E-03) number of electron 325.9999912 magnetization augmentation part 9.2066254 magnetization Broyden mixing: rms(total) = 0.32643E-01 rms(broyden)= 0.32583E-01 rms(prec ) = 0.37096E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1067 2.5853 2.3346 2.3346 0.9241 0.9241 0.8829 0.8829 0.9897 0.9897 0.6755 0.6755 0.5914 0.3518 0.3518 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23581.73015121 -Hartree energ DENC = -38278.96653930 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.57897559 PAW double counting = 34470.58567611 -33800.96304964 entropy T*S EENTRO = -0.05281175 eigenvalues EBANDS = -2589.87992662 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.08565019 eV energy without entropy = -445.03283843 energy(sigma->0) = -445.06804627 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 2416 total energy-change (2. order) :-0.4403890E-03 (-0.4981600E-04) number of electron 325.9999912 magnetization augmentation part 9.1974371 magnetization Broyden mixing: rms(total) = 0.71040E-02 rms(broyden)= 0.67412E-02 rms(prec ) = 0.77901E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1498 3.1839 2.4206 2.0882 1.0314 1.0314 1.1413 1.1413 0.8627 0.8627 0.7371 0.7371 0.6527 0.6527 0.3519 0.3519 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23581.73015121 -Hartree energ DENC = -38278.84397696 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.58301372 PAW double counting = 34475.45520796 -33805.83575042 entropy T*S EENTRO = -0.04776094 eigenvalues EBANDS = -2590.00884935 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.08609057 eV energy without entropy = -445.03832964 energy(sigma->0) = -445.07017026 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1808 total energy-change (2. order) :-0.1783405E-02 (-0.4764641E-04) number of electron 325.9999912 magnetization augmentation part 9.2003585 magnetization Broyden mixing: rms(total) = 0.11482E-01 rms(broyden)= 0.11478E-01 rms(prec ) = 0.13231E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2134 3.8406 2.5237 2.5237 1.1547 1.1547 1.0686 1.0686 0.8223 0.8223 0.9225 0.8305 0.7029 0.7029 0.5725 0.3519 0.3519 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23581.73015121 -Hartree energ DENC = -38278.67557672 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.58306193 PAW double counting = 34469.22938804 -33799.60734051 entropy T*S EENTRO = -0.04915394 eigenvalues EBANDS = -2590.18027820 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.08787398 eV energy without entropy = -445.03872004 energy(sigma->0) = -445.07148933 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) :-0.1022792E-02 (-0.1875227E-04) number of electron 325.9999912 magnetization augmentation part 9.2004234 magnetization Broyden mixing: rms(total) = 0.10839E-01 rms(broyden)= 0.10839E-01 rms(prec ) = 0.12335E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2502 4.4159 2.5037 2.5037 1.3766 1.3766 1.0416 1.0416 1.0701 0.8620 0.8620 0.8441 0.7157 0.7157 0.3519 0.3519 0.6101 0.6101 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23581.73015121 -Hartree energ DENC = -38278.60676656 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.58753948 PAW double counting = 34472.45391524 -33802.83355397 entropy T*S EENTRO = -0.04896891 eigenvalues EBANDS = -2590.25308748 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.08889677 eV energy without entropy = -445.03992786 energy(sigma->0) = -445.07257380 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1744 total energy-change (2. order) :-0.3325527E-03 (-0.8599399E-05) number of electron 325.9999912 magnetization augmentation part 9.1971356 magnetization Broyden mixing: rms(total) = 0.28416E-02 rms(broyden)= 0.27265E-02 rms(prec ) = 0.30501E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3405 5.6687 2.7335 2.5556 1.6369 1.0646 1.0646 1.1446 1.1446 1.0209 1.0209 0.8409 0.8409 0.7052 0.7052 0.3519 0.3519 0.6903 0.5870 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23581.73015121 -Hartree energ DENC = -38278.54704854 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.59191799 PAW double counting = 34477.39535090 -33807.77599790 entropy T*S EENTRO = -0.04735818 eigenvalues EBANDS = -2590.31811901 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.08922932 eV energy without entropy = -445.04187114 energy(sigma->0) = -445.07344326 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1744 total energy-change (2. order) :-0.3081956E-03 (-0.6893374E-05) number of electron 325.9999912 magnetization augmentation part 9.1956618 magnetization Broyden mixing: rms(total) = 0.13484E-02 rms(broyden)= 0.12773E-02 rms(prec ) = 0.14212E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3585 6.3121 2.6725 2.5246 1.7106 1.1270 1.1270 1.1840 1.1840 1.0031 1.0031 0.8626 0.8626 0.3519 0.3519 0.7093 0.7093 0.8059 0.7244 0.5855 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23581.73015121 -Hartree energ DENC = -38278.43134127 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.59201336 PAW double counting = 34483.10191391 -33813.48334087 entropy T*S EENTRO = -0.04679270 eigenvalues EBANDS = -2590.43401537 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.08953752 eV energy without entropy = -445.04274482 energy(sigma->0) = -445.07393995 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1216 total energy-change (2. order) :-0.6283100E-04 (-0.2028288E-05) number of electron 325.9999912 magnetization augmentation part 9.1957582 magnetization Broyden mixing: rms(total) = 0.11907E-02 rms(broyden)= 0.11888E-02 rms(prec ) = 0.12858E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3925 6.8092 2.7461 2.3859 2.3859 1.3233 1.3233 1.0608 1.0608 0.9743 0.9743 0.8611 0.8611 0.8452 0.8452 0.7002 0.7002 0.3519 0.3519 0.7041 0.5852 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23581.73015121 -Hartree energ DENC = -38278.37419272 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.59075323 PAW double counting = 34482.75668381 -33813.13788898 entropy T*S EENTRO = -0.04684748 eigenvalues EBANDS = -2590.49013364 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.08960035 eV energy without entropy = -445.04275287 energy(sigma->0) = -445.07398452 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1144 total energy-change (2. order) :-0.6617645E-04 (-0.5422261E-06) number of electron 325.9999912 magnetization augmentation part 9.1956515 magnetization Broyden mixing: rms(total) = 0.14337E-02 rms(broyden)= 0.14321E-02 rms(prec ) = 0.15952E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4314 7.3536 3.1126 2.4352 2.0842 2.0842 1.0382 1.0382 1.1331 1.1331 0.9849 0.9849 0.8504 0.8504 0.3519 0.3519 0.7048 0.7048 0.7741 0.7741 0.7300 0.5845 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23581.73015121 -Hartree energ DENC = -38278.29157909 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.58919922 PAW double counting = 34482.79426428 -33813.17501895 entropy T*S EENTRO = -0.04673651 eigenvalues EBANDS = -2590.57182089 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.08966653 eV energy without entropy = -445.04293001 energy(sigma->0) = -445.07408769 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1016 total energy-change (2. order) :-0.2937950E-04 (-0.4361840E-06) number of electron 325.9999912 magnetization augmentation part 9.1959109 magnetization Broyden mixing: rms(total) = 0.62577E-03 rms(broyden)= 0.62360E-03 rms(prec ) = 0.70312E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4250 7.4168 3.2234 2.3017 2.3017 1.6798 1.6798 1.0694 1.0694 1.0125 1.0125 0.8541 0.8541 0.9903 0.3519 0.3519 0.8660 0.8064 0.8064 0.7068 0.7068 0.7026 0.5851 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23581.73015121 -Hartree energ DENC = -38278.23820372 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.58810009 PAW double counting = 34482.52277271 -33812.90330680 entropy T*S EENTRO = -0.04686671 eigenvalues EBANDS = -2590.62421691 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.08969591 eV energy without entropy = -445.04282920 energy(sigma->0) = -445.07407367 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.1475802E-04 (-0.2252122E-06) number of electron 325.9999912 magnetization augmentation part 9.1961341 magnetization Broyden mixing: rms(total) = 0.17778E-03 rms(broyden)= 0.16403E-03 rms(prec ) = 0.19067E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4539 7.6119 3.2610 2.4464 2.4464 1.9153 1.9153 1.0569 1.0569 0.9822 0.9822 0.8556 0.8556 0.9924 0.9924 1.0391 0.3519 0.3519 0.7058 0.7058 0.8060 0.8060 0.5849 0.7174 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23581.73015121 -Hartree energ DENC = -38278.20523648 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.58747548 PAW double counting = 34482.04015182 -33812.42056719 entropy T*S EENTRO = -0.04698587 eigenvalues EBANDS = -2590.65657385 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.08971066 eV energy without entropy = -445.04272479 energy(sigma->0) = -445.07404871 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 976 total energy-change (2. order) :-0.1378670E-04 (-0.1275190E-06) number of electron 325.9999912 magnetization augmentation part 9.1961987 magnetization Broyden mixing: rms(total) = 0.28909E-03 rms(broyden)= 0.28791E-03 rms(prec ) = 0.32067E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4668 7.7061 3.5743 2.4860 2.4107 1.9765 1.9765 1.0724 1.0724 1.0381 1.0381 0.8540 0.8540 1.0969 1.0969 0.3519 0.3519 0.9590 0.9590 0.7065 0.7065 0.8128 0.8128 0.5850 0.7048 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23581.73015121 -Hartree energ DENC = -38278.17235547 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.58720637 PAW double counting = 34481.52698398 -33811.90729846 entropy T*S EENTRO = -0.04701051 eigenvalues EBANDS = -2590.68927578 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.08972445 eV energy without entropy = -445.04271394 energy(sigma->0) = -445.07405428 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.7836665E-05 (-0.5139730E-07) number of electron 325.9999912 magnetization augmentation part 9.1961987 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23581.73015121 -Hartree energ DENC = -38278.14591571 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.58698119 PAW double counting = 34481.33573761 -33811.71603902 entropy T*S EENTRO = -0.04700013 eigenvalues EBANDS = -2590.71552165 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.08973229 eV energy without entropy = -445.04273216 energy(sigma->0) = -445.07406558 -------------------------------------------------------------------------------------------------------- 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 -89.7393 2 -89.7641 3 -89.7387 4 -89.7461 5 -89.8926 6 -89.8732 7 -89.6054 8 -90.0902 9 -89.6214 10 -90.0826 11 -90.7635 12 -89.7155 13 -89.7505 14 -89.7352 15 -89.8193 16 -89.8750 17 -89.9216 18 -89.7228 19 -90.0751 20 -89.7520 21 -90.0879 22 -89.7394 23 -89.7861 24 -89.7411 25 -89.7334 26 -89.9522 27 -89.8903 28 -89.5959 29 -90.0935 30 -89.6186 31 -90.0860 32 -89.7215 33 -89.7580 34 -89.7229 35 -89.7935 36 -89.8587 37 -90.0518 38 -89.7581 39 -90.0755 40 -89.7763 41 -90.0863 42 -90.6522 43 -76.3467 44 -76.6734 45 -76.8754 46 -76.8756 47 -76.6046 48 -76.3741 49 -76.8759 50 -76.8790 51 -76.4230 52 -76.6517 53 -76.8693 54 -76.8755 55 -76.6683 56 -76.6615 57 -76.8767 58 -76.8699 59 -39.9020 60 -40.1822 61 -40.2115 62 -39.7896 63 -40.2999 64 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-.117E+02 -.162E-02 -.239E-02 -.696E-03 0.270E+02 -.845E+03 -.467E+02 -.291E+02 0.892E+03 0.528E+02 0.205E+01 -.471E+02 -.619E+01 -.310E-03 0.263E-02 0.449E-03 -.213E+03 -.800E+03 0.260E+03 0.230E+03 0.809E+03 -.268E+03 -.176E+02 -.104E+02 0.793E+01 0.167E-02 -.102E-02 -.439E-02 ----------------------------------------------------------------------------------------------- -.892E+02 0.527E+02 0.395E+02 -.568E-13 -.159E-11 0.284E-12 0.892E+02 -.526E+02 -.394E+02 -.169E-02 -.368E-01 -.180E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.50676 7.79217 0.68009 0.000463 0.002149 -0.009446 6.51134 9.75694 4.81776 -0.005430 -0.000045 -0.016082 0.75881 7.78576 2.08667 0.000822 -0.003706 0.010975 0.75908 9.71205 3.44091 -0.000594 0.001402 0.010819 6.58174 13.73373 4.74386 -0.089055 -0.124480 -0.018731 0.78836 13.61552 3.31685 0.062751 0.037929 0.061167 6.49317 11.62473 0.71884 0.046400 -0.030080 -0.024409 6.47881 5.81886 4.79166 0.002222 0.003010 -0.004305 0.76099 11.61405 2.08248 0.009781 0.010910 0.025101 0.72987 5.79984 3.40098 0.003558 0.005280 0.001989 2.58586 16.74054 5.63851 0.162264 -0.435652 0.037521 6.51079 7.80094 6.12217 -0.002365 -0.003309 -0.004026 6.50858 9.73554 10.17856 0.005354 -0.014262 -0.007372 0.76093 7.82744 7.52464 0.002596 -0.013279 0.004077 0.76750 9.81264 8.80806 -0.003299 -0.005934 0.037109 6.51712 13.60537 10.29141 0.092681 -0.009076 0.027569 0.77538 13.73278 8.92556 0.003498 -0.293570 0.009019 6.52067 11.75738 6.07789 0.002426 0.009874 -0.018135 6.47912 5.79970 10.21499 0.000314 0.007624 -0.002186 0.76838 11.78685 7.48385 0.006118 0.203441 0.132803 0.73264 5.82779 8.83152 0.001888 0.000794 0.004103 2.67535 7.79224 0.68136 0.001571 -0.001265 -0.011262 2.67998 9.74507 4.80706 0.003795 0.058207 -0.001948 4.59157 7.79716 2.08616 0.001147 -0.008063 0.016472 4.60003 9.72346 3.44483 -0.002720 -0.040968 0.022674 2.69875 13.69185 4.70206 0.142614 0.303183 0.123981 4.65178 13.68402 3.36871 -0.052729 0.010332 0.019396 2.70534 11.62191 0.73860 -0.027871 -0.013781 -0.026454 2.64559 5.81125 4.78975 -0.000030 0.013271 -0.001577 4.60990 11.66092 2.14476 0.013968 -0.051382 -0.071002 4.56271 5.80916 3.40271 0.000033 0.011430 -0.003759 2.67259 7.79357 6.12089 0.005603 0.009644 -0.012438 2.68697 9.73773 10.18465 -0.007089 0.003164 -0.004109 4.59130 7.81100 7.51448 0.000606 0.001246 0.019971 4.59718 9.78881 8.80078 0.003949 -0.006660 0.007764 2.69717 13.60005 10.31269 -0.118611 -0.039678 0.033185 4.59758 13.67951 8.92099 -0.043377 0.003717 -0.092977 2.69015 11.73613 6.08961 -0.024517 0.190557 -0.053656 2.64830 5.79973 10.21635 -0.000059 0.006662 -0.001618 4.60670 11.77110 7.49155 0.000802 -0.032269 0.045141 4.56316 5.81851 8.82992 0.001238 0.001757 -0.004052 4.61043 16.71840 8.07437 -0.218127 0.110092 -0.098065 2.70566 15.06946 5.62014 0.141971 0.244621 -0.187444 0.86146 14.93174 2.27542 0.029588 -0.001830 0.013342 2.56291 4.50823 5.85856 0.004896 -0.000082 0.006861 0.64481 4.48971 2.34063 0.004376 -0.005578 -0.005858 2.78389 14.92217 0.50307 0.065847 0.007890 0.000499 0.90891 15.25829 8.40612 0.398215 -0.077684 0.396844 2.56217 4.49440 0.44496 0.003714 -0.004414 0.003248 0.64779 4.54467 7.73912 0.003519 -0.004724 -0.006209 6.61558 15.00778 5.79119 -0.088247 -0.160889 0.040963 4.71030 14.96981 2.28898 0.058180 -0.020254 0.035780 6.39274 4.51819 5.86294 0.004703 -0.008462 0.006091 4.47957 4.50087 2.33992 0.004397 -0.003771 -0.004795 6.60653 14.93852 0.47292 -0.018148 -0.003359 -0.001126 4.55501 15.08041 8.05232 0.179761 0.156972 0.150657 6.39434 4.49447 0.44357 0.004762 -0.003007 0.002862 4.47779 4.53080 7.74307 0.004816 -0.009361 -0.004789 0.09924 15.04061 1.62521 -0.054468 -0.001816 -0.039396 7.15288 4.43629 6.51562 -0.000686 -0.000203 -0.001523 1.40362 4.40107 1.68888 -0.001425 -0.000722 0.000367 2.01621 15.03854 1.15085 -0.006598 0.005586 0.002265 0.60223 15.84123 7.69930 -0.217120 0.179384 -0.427663 7.15289 4.40506 1.09575 -0.001448 -0.002557 -0.001859 1.41040 4.45117 7.09079 -0.002145 -0.001459 0.000385 7.27024 15.73117 5.72693 0.049333 0.220273 -0.118073 3.94385 15.06056 1.63564 -0.046514 -0.005951 0.032053 3.32184 4.42386 6.51186 0.001645 0.002203 -0.002247 5.23799 4.41059 1.68780 -0.001395 0.000957 0.001261 5.85054 15.04219 1.13470 -0.047325 0.047105 0.033188 3.32118 4.40726 1.09672 -0.002387 -0.001083 -0.000415 5.23912 4.44390 7.09221 -0.000840 -0.003417 0.000831 3.37679 18.99543 7.04352 -0.047680 0.222162 0.200885 3.45312 17.37249 6.98633 -0.034454 0.166845 0.001453 6.11304 17.20336 7.80179 -0.438064 -0.133666 0.086535 2.23398 17.16795 4.13196 -0.085103 0.156593 0.183568 4.17521 17.24170 9.52342 0.218367 -0.166374 -0.117185 1.00335 16.87825 6.25155 0.604227 0.042482 -0.353706 3.33296 19.96144 7.16881 -0.013698 0.108139 -0.044636 4.40151 17.56068 5.26267 -0.657162 -0.818769 -0.046240 ----------------------------------------------------------------------------------- total drift: 0.046342 0.011496 0.084596 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -445.0897322879 eV energy without entropy= -445.0427321611 energy(sigma->0) = -445.07406558 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.713 3 0.724 0.926 0.057 1.707 4 0.723 0.933 0.062 1.718 5 0.704 0.923 0.166 1.794 6 0.710 0.928 0.153 1.791 7 0.726 0.940 0.059 1.726 8 0.706 0.915 0.148 1.770 9 0.726 0.939 0.060 1.724 10 0.706 0.916 0.148 1.771 11 0.601 0.875 0.432 1.908 12 0.725 0.927 0.057 1.709 13 0.723 0.930 0.062 1.715 14 0.725 0.923 0.057 1.705 15 0.724 0.919 0.060 1.702 16 0.713 0.925 0.152 1.790 17 0.704 0.914 0.183 1.801 18 0.726 0.920 0.056 1.702 19 0.706 0.917 0.149 1.772 20 0.726 0.912 0.054 1.693 21 0.706 0.915 0.148 1.770 22 0.724 0.925 0.057 1.706 23 0.723 0.927 0.061 1.711 24 0.724 0.925 0.057 1.706 25 0.723 0.934 0.063 1.720 26 0.704 0.910 0.164 1.778 27 0.711 0.918 0.152 1.780 28 0.726 0.940 0.059 1.725 29 0.706 0.915 0.148 1.769 30 0.727 0.937 0.059 1.722 31 0.706 0.916 0.148 1.770 32 0.725 0.927 0.057 1.709 33 0.723 0.929 0.062 1.713 34 0.725 0.925 0.057 1.707 35 0.723 0.923 0.060 1.707 36 0.712 0.924 0.153 1.789 37 0.706 0.915 0.167 1.787 38 0.725 0.918 0.055 1.698 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 0.623 0.942 0.476 2.042 43 1.237 2.954 0.005 4.196 44 1.247 2.938 0.009 4.194 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 1.235 2.978 0.008 4.222 49 1.247 2.932 0.009 4.188 50 1.247 2.933 0.009 4.189 51 1.244 2.947 0.010 4.200 52 1.247 2.936 0.009 4.192 53 1.247 2.932 0.009 4.188 54 1.247 2.932 0.009 4.188 55 1.248 2.935 0.009 4.192 56 1.238 2.966 0.005 4.210 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 0.144 60 0.139 0.006 0.000 0.145 61 0.139 0.006 0.000 0.145 62 0.136 0.006 0.000 0.142 63 0.146 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 0.146 0.006 0.000 0.152 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 0.134 0.007 0.000 0.141 74 1.022 2.037 0.007 3.067 75 1.475 3.744 0.006 5.225 76 1.475 3.747 0.006 5.228 77 1.475 3.744 0.006 5.225 78 1.471 3.743 0.004 5.218 79 1.471 3.746 0.007 5.224 80 1.492 3.625 0.002 5.119 -------------------------------------------------- tot 61.81 110.27 4.97 177.05 total amount of memory used by VASP MPI-rank0 810218. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9203. 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): 824.480 User time (sec): 822.560 System time (sec): 1.920 Elapsed time (sec): 824.570 Maximum memory used (kb): 1579660. Average memory used (kb): N/A Minor page faults: 178900 Major page faults: 0 Voluntary context switches: 9043