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 13:44:48 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 0.73 0.32 0.75 0.72 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE F 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE F 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06 0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06 1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06 1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 2 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE F 08Apr2002 : energy of atom 5 EATOM= -659.6475 kinetic energy error for atom= 0.1978 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.848 0.307 0.063- 13 2.36 24 2.38 3 2.38 19 2.38 2 0.849 0.385 0.445- 12 2.35 25 2.35 4 2.36 18 2.37 3 0.098 0.307 0.193- 4 2.36 1 2.38 22 2.38 10 2.38 4 0.098 0.383 0.318- 9 2.34 3 2.36 2 2.36 23 2.36 5 0.856 0.542 0.437- 51 1.65 6 2.36 27 2.37 18 2.39 6 0.104 0.537 0.307- 44 1.68 9 2.36 5 2.36 26 2.37 7 0.848 0.458 0.066- 13 2.34 16 2.36 30 2.36 9 2.37 8 0.845 0.229 0.442- 53 1.69 10 2.37 31 2.37 12 2.39 9 0.099 0.458 0.193- 4 2.34 6 2.36 28 2.36 7 2.37 10 0.095 0.229 0.314- 46 1.69 8 2.37 29 2.37 3 2.38 11 0.331 0.658 0.528- 76 1.59 43 1.63 78 1.63 74 1.67 12 0.849 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39 13 0.849 0.384 0.939- 7 2.34 35 2.36 1 2.36 15 2.36 14 0.099 0.308 0.694- 15 2.36 32 2.37 12 2.37 21 2.39 15 0.099 0.386 0.813- 14 2.36 13 2.36 33 2.36 20 2.38 16 0.848 0.537 0.950- 55 1.68 7 2.36 17 2.36 37 2.37 17 0.099 0.542 0.823- 48 1.65 16 2.36 36 2.37 20 2.42 18 0.850 0.464 0.562- 2 2.37 20 2.38 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 0.099 0.465 0.692- 15 2.38 18 2.38 38 2.38 17 2.42 21 0.095 0.229 0.815- 50 1.69 39 2.36 19 2.36 14 2.39 22 0.348 0.307 0.063- 33 2.36 24 2.38 3 2.38 39 2.38 23 0.349 0.385 0.444- 32 2.35 25 2.36 4 2.36 38 2.37 24 0.598 0.307 0.193- 25 2.36 1 2.38 22 2.38 31 2.38 25 0.599 0.383 0.318- 30 2.33 2 2.35 24 2.36 23 2.36 26 0.354 0.541 0.435- 43 1.64 27 2.37 6 2.37 38 2.40 27 0.606 0.538 0.309- 52 1.68 30 2.36 5 2.37 26 2.37 28 0.351 0.458 0.067- 33 2.34 36 2.35 9 2.36 30 2.37 29 0.345 0.229 0.442- 45 1.69 31 2.37 10 2.37 32 2.39 30 0.601 0.459 0.195- 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 0.348 0.307 0.564- 23 2.35 14 2.37 34 2.37 29 2.39 33 0.350 0.384 0.939- 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 0.599 0.386 0.812- 13 2.36 34 2.36 33 2.36 40 2.37 36 0.349 0.537 0.951- 47 1.68 28 2.35 37 2.36 17 2.37 37 0.597 0.540 0.822- 56 1.64 36 2.36 16 2.37 40 2.39 38 0.350 0.464 0.563- 23 2.37 40 2.38 20 2.38 26 2.40 39 0.345 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38 40 0.600 0.464 0.692- 35 2.37 38 2.38 18 2.38 37 2.39 41 0.595 0.229 0.815- 58 1.69 19 2.36 39 2.36 34 2.39 42 0.600 0.660 0.743- 77 1.60 75 1.61 56 1.63 74 1.67 43 0.360 0.595 0.519- 11 1.63 26 1.64 44 0.112 0.590 0.211- 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 0.362 0.589 0.047- 62 1.01 36 1.68 48 0.126 0.599 0.754- 63 0.94 17 1.65 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 0.853 0.594 0.526- 66 0.98 5 1.65 52 0.614 0.590 0.211- 67 1.01 27 1.68 53 0.834 0.178 0.542- 60 1.01 8 1.69 54 0.584 0.177 0.216- 69 1.00 31 1.69 55 0.862 0.589 0.045- 70 1.01 16 1.68 56 0.594 0.595 0.742- 42 1.63 37 1.64 57 0.834 0.177 0.041- 64 1.00 19 1.69 58 0.584 0.178 0.715- 72 1.01 41 1.69 59 0.012 0.594 0.151- 44 1.01 60 0.933 0.175 0.602- 53 1.01 61 0.183 0.173 0.156- 46 1.00 62 0.262 0.594 0.106- 47 1.01 63 0.038 0.623 0.731- 48 0.94 64 0.933 0.173 0.101- 57 1.00 65 0.183 0.175 0.655- 50 1.01 66 0.945 0.621 0.523- 51 0.98 67 0.514 0.594 0.151- 52 1.01 68 0.433 0.174 0.601- 45 1.01 69 0.683 0.173 0.156- 54 1.00 70 0.763 0.594 0.105- 55 1.01 71 0.433 0.173 0.101- 49 1.00 72 0.683 0.175 0.655- 58 1.01 73 0.450 0.726 0.643- 74 1.08 74 0.453 0.683 0.642- 73 1.08 42 1.67 11 1.67 75 0.802 0.675 0.721- 42 1.61 76 0.363 0.678 0.391- 11 1.59 77 0.557 0.681 0.879- 42 1.60 78 0.124 0.668 0.554- 11 1.63 79 0.443 0.786 0.652- 80 0.572 0.764 0.521- 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) 0.848375060 0.307133590 0.062926450 0.848752990 0.385134020 0.444588590 0.098320720 0.307019850 0.192977940 0.098487480 0.383147640 0.317881670 0.856128130 0.541531280 0.436669210 0.103568180 0.537364670 0.307290390 0.848412490 0.458300580 0.065702260 0.844916020 0.229326850 0.442141970 0.099317500 0.458294700 0.192775790 0.094786100 0.228590390 0.313958540 0.330813320 0.658189220 0.528070830 0.848775210 0.307685420 0.564508170 0.849085540 0.383681310 0.938987140 0.098664410 0.308128790 0.693910410 0.099454750 0.386181580 0.812504340 0.848021490 0.537014420 0.949663480 0.098566530 0.542091320 0.822931130 0.850065810 0.464006060 0.561737670 0.844976110 0.228529800 0.942645460 0.099070440 0.464659550 0.692481160 0.095004430 0.229445200 0.814859180 0.348342240 0.307113560 0.062987830 0.349053490 0.384812900 0.444039520 0.598391260 0.307161850 0.192918530 0.599260140 0.383239530 0.317874910 0.354177780 0.540894180 0.435231050 0.605933480 0.538494160 0.308804360 0.350863780 0.458286670 0.066733240 0.344879090 0.229080200 0.441993840 0.600554770 0.458963320 0.195028440 0.594933080 0.228720570 0.313944390 0.348383710 0.307424530 0.564431200 0.349596100 0.383754360 0.939470070 0.598565600 0.307881140 0.693496110 0.599289620 0.385851240 0.812229330 0.349340990 0.536701710 0.950843120 0.597387180 0.540497390 0.822352860 0.349848890 0.463545430 0.562597970 0.344899350 0.228516260 0.942763780 0.600186010 0.464341570 0.692439860 0.594877980 0.229274690 0.814879280 0.599554160 0.659736630 0.742949040 0.359504040 0.594620920 0.519170600 0.111883740 0.589519390 0.211337400 0.333888420 0.177830320 0.541184520 0.083608440 0.176927410 0.215896490 0.362205280 0.588755500 0.046563020 0.125936080 0.599408930 0.753618930 0.333724380 0.176978930 0.041156270 0.083918400 0.178632640 0.714467530 0.853047350 0.594362130 0.525973080 0.614188490 0.589826430 0.210919070 0.833759430 0.178130890 0.541502280 0.583912400 0.177077950 0.215824570 0.862196980 0.589394810 0.044517600 0.593809420 0.595323850 0.742288580 0.833865050 0.177014930 0.041101390 0.583771100 0.178390920 0.714662500 0.012143670 0.593590120 0.151131430 0.933068320 0.174753120 0.601610560 0.182718590 0.173342640 0.155851330 0.262125880 0.593621320 0.106229960 0.037811980 0.623421840 0.730591360 0.932896150 0.173448380 0.101242750 0.183401400 0.175036640 0.654592030 0.944662730 0.621409100 0.522671730 0.513542840 0.593939790 0.151245310 0.433073970 0.174424490 0.601351830 0.682932400 0.173479930 0.155700270 0.762573000 0.593834720 0.104760250 0.432825530 0.173423630 0.101223170 0.683203210 0.174936200 0.654673410 0.450424450 0.725583170 0.643031870 0.452911360 0.683052850 0.642336720 0.802043350 0.674678360 0.721369510 0.363293330 0.678372820 0.391374610 0.556675730 0.680506970 0.878785680 0.123792300 0.668283890 0.554495840 0.442670300 0.785682840 0.652068610 0.572151740 0.763667380 0.520508770 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) 0.84837506 0.30713359 0.06292645 0.84875299 0.38513402 0.44458859 0.09832072 0.30701985 0.19297794 0.09848748 0.38314764 0.31788167 0.85612813 0.54153128 0.43666921 0.10356818 0.53736467 0.30729039 0.84841249 0.45830058 0.06570226 0.84491602 0.22932685 0.44214197 0.09931750 0.45829470 0.19277579 0.09478610 0.22859039 0.31395854 0.33081332 0.65818922 0.52807083 0.84877521 0.30768542 0.56450817 0.84908554 0.38368131 0.93898714 0.09866441 0.30812879 0.69391041 0.09945475 0.38618158 0.81250434 0.84802149 0.53701442 0.94966348 0.09856653 0.54209132 0.82293113 0.85006581 0.46400606 0.56173767 0.84497611 0.22852980 0.94264546 0.09907044 0.46465955 0.69248116 0.09500443 0.22944520 0.81485918 0.34834224 0.30711356 0.06298783 0.34905349 0.38481290 0.44403952 0.59839126 0.30716185 0.19291853 0.59926014 0.38323953 0.31787491 0.35417778 0.54089418 0.43523105 0.60593348 0.53849416 0.30880436 0.35086378 0.45828667 0.06673324 0.34487909 0.22908020 0.44199384 0.60055477 0.45896332 0.19502844 0.59493308 0.22872057 0.31394439 0.34838371 0.30742453 0.56443120 0.34959610 0.38375436 0.93947007 0.59856560 0.30788114 0.69349611 0.59928962 0.38585124 0.81222933 0.34934099 0.53670171 0.95084312 0.59738718 0.54049739 0.82235286 0.34984889 0.46354543 0.56259797 0.34489935 0.22851626 0.94276378 0.60018601 0.46434157 0.69243986 0.59487798 0.22927469 0.81487928 0.59955416 0.65973663 0.74294904 0.35950404 0.59462092 0.51917060 0.11188374 0.58951939 0.21133740 0.33388842 0.17783032 0.54118452 0.08360844 0.17692741 0.21589649 0.36220528 0.58875550 0.04656302 0.12593608 0.59940893 0.75361893 0.33372438 0.17697893 0.04115627 0.08391840 0.17863264 0.71446753 0.85304735 0.59436213 0.52597308 0.61418849 0.58982643 0.21091907 0.83375943 0.17813089 0.54150228 0.58391240 0.17707795 0.21582457 0.86219698 0.58939481 0.04451760 0.59380942 0.59532385 0.74228858 0.83386505 0.17701493 0.04110139 0.58377110 0.17839092 0.71466250 0.01214367 0.59359012 0.15113143 0.93306832 0.17475312 0.60161056 0.18271859 0.17334264 0.15585133 0.26212588 0.59362132 0.10622996 0.03781198 0.62342184 0.73059136 0.93289615 0.17344838 0.10124275 0.18340140 0.17503664 0.65459203 0.94466273 0.62140910 0.52267173 0.51354284 0.59393979 0.15124531 0.43307397 0.17442449 0.60135183 0.68293240 0.17347993 0.15570027 0.76257300 0.59383472 0.10476025 0.43282553 0.17342363 0.10122317 0.68320321 0.17493620 0.65467341 0.45042445 0.72558317 0.64303187 0.45291136 0.68305285 0.64233672 0.80204335 0.67467836 0.72136951 0.36329333 0.67837282 0.39137461 0.55667573 0.68050697 0.87878568 0.12379230 0.66828389 0.55449584 0.44267030 0.78568284 0.65206861 0.57215174 0.76366738 0.52050877 position of ions in cartesian coordinates (Angst): 6.50118292 7.77852673 0.68195030 6.50407904 9.75398122 4.81812214 0.75344151 7.77564613 2.09135211 0.75471941 9.70367376 3.44496631 6.56059547 13.71492950 4.73229776 0.79365332 13.60940511 3.33018585 6.50146975 11.60701215 0.71203247 6.47467595 5.80797767 4.79160749 0.76107993 11.60686323 2.08916136 0.72635536 5.78932594 3.40245033 2.53505555 16.66943182 5.72284088 6.50424931 7.79250248 6.11772181 6.50662740 9.71718959 10.17604777 0.75607524 7.80373136 7.52008753 0.76213169 9.78051193 8.80532078 6.49847348 13.60053460 10.29175005 0.75532518 13.72911319 8.91831862 6.51413931 11.75151028 6.08769718 6.47513643 5.78779142 10.21569394 0.75918669 11.76806070 7.50459838 0.72802845 5.81097502 8.83084080 2.66938142 7.77801944 0.68261549 2.67483180 9.74584847 4.81217173 4.58553206 7.77924245 2.09070827 4.59219038 9.70600098 3.44489305 2.71409975 13.69879418 4.71671205 4.64332885 13.63801079 3.34659314 2.68870423 11.60665986 0.72320547 2.64284295 5.80173096 4.79000216 4.60211126 11.62379683 2.11357391 4.55903169 5.79262290 3.40229698 2.66969921 7.78589513 6.11688767 2.67898987 9.71903967 10.18128141 4.58686805 7.79745933 7.51559765 4.59241629 9.77214567 8.80234043 2.67703494 13.59261485 10.30453411 4.57783770 13.68874500 8.91205176 2.68092703 11.73984427 6.09702048 2.64299821 5.78744850 10.21697620 4.59928541 11.76000747 7.50415080 4.55860945 5.80665665 8.83105863 4.59444348 16.70862184 8.05153191 2.75491541 15.05948834 5.62638678 0.85737629 14.93028598 2.29031835 2.55862035 4.50376625 5.86495735 0.64069984 4.48089897 2.33972640 2.77561528 14.91093954 0.50461555 0.96506077 15.18075044 8.16716429 2.55736330 4.48220378 0.44602120 0.64307509 4.52408597 7.74287038 6.53698715 15.05293418 5.70010702 4.70658782 14.93806213 2.28578480 6.38918189 4.51137855 5.86840100 4.47457911 4.48471158 2.33894698 6.60710168 14.92713084 0.48244881 4.55042097 15.07729089 8.04437434 6.38999126 4.48311552 0.44542645 4.47349632 4.51796412 7.74498332 0.09305816 15.03338210 1.63785060 7.15019584 4.42583247 6.51981006 1.40019083 4.39011037 1.68900138 2.00869683 15.03417227 1.15124170 0.28975698 15.78890620 7.91760852 7.14887649 4.39278836 1.09719400 1.40542327 4.43301295 7.09398402 7.23904497 15.73793115 5.66432943 3.93533014 15.04223791 1.63908475 3.31868914 4.41750952 6.51700613 5.23337927 4.39358740 1.68736431 5.84367316 15.03957689 1.13531407 3.31678532 4.39216154 1.09698181 5.23545452 4.43046919 7.09486596 3.45164760 18.37626448 6.96870356 3.47070504 17.29913309 6.96117004 6.14613840 17.08703908 7.81766894 2.78395312 17.18060571 4.24142841 4.26586179 17.23465562 9.52362890 0.94863277 16.92509145 6.00921559 3.39222678 19.89836074 7.06663706 4.38445600 19.34079280 5.64088887 -------------------------------------------------------------------------------------------------------- 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 810229. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9214. 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 2358 Maximum index for augmentation-charges 4213 (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) : 0.2099455E+04 (-0.1160120E+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 = 22478.52492701 -Hartree energ DENC = -36658.78487588 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.82117804 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00647945 eigenvalues EBANDS = -530.19981838 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2099.45524313 eV energy without entropy = 2099.44876368 energy(sigma->0) = 2099.45308331 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.2236823E+04 (-0.2146927E+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 = 22478.52492701 -Hartree energ DENC = -36658.78487588 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.82117804 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.01762036 eigenvalues EBANDS = -2767.03438476 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -137.36818233 eV energy without entropy = -137.38580269 energy(sigma->0) = -137.37405578 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1872 total energy-change (2. order) :-0.3267412E+03 (-0.3215181E+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 = 22478.52492701 -Hartree energ DENC = -36658.78487588 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.82117804 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03205516 eigenvalues EBANDS = -3093.72587166 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -464.10934475 eV energy without entropy = -464.07728959 energy(sigma->0) = -464.09865970 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1960 total energy-change (2. order) :-0.1320981E+02 (-0.1315819E+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 = 22478.52492701 -Hartree energ DENC = -36658.78487588 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.82117804 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03062152 eigenvalues EBANDS = -3106.93711192 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -477.31915138 eV energy without entropy = -477.28852986 energy(sigma->0) = -477.30894420 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2104 total energy-change (2. order) :-0.4794528E+00 (-0.4791978E+00) number of electron 326.0000016 magnetization augmentation part 12.3363808 magnetization Broyden mixing: rms(total) = 0.43321E+01 rms(broyden)= 0.43290E+01 rms(prec ) = 0.45325E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22478.52492701 -Hartree energ DENC = -36658.78487588 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.82117804 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03070262 eigenvalues EBANDS = -3107.41648361 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -477.79860417 eV energy without entropy = -477.76790155 energy(sigma->0) = -477.78836996 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2008 total energy-change (2. order) : 0.2596971E+02 (-0.1472078E+02) number of electron 326.0000077 magnetization augmentation part 7.9067614 magnetization Broyden mixing: rms(total) = 0.41590E+01 rms(broyden)= 0.41569E+01 rms(prec ) = 0.45611E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5323 0.5323 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22478.52492701 -Hartree energ DENC = -37048.98422748 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.92761786 PAW double counting = 19971.28481022 -19302.78135652 entropy T*S EENTRO = 0.01919569 eigenvalues EBANDS = -2711.70173216 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -451.82889116 eV energy without entropy = -451.84808685 energy(sigma->0) = -451.83528973 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1784 total energy-change (2. order) :-0.2420353E+01 (-0.1327874E+02) number of electron 326.0000010 magnetization augmentation part 9.6199090 magnetization Broyden mixing: rms(total) = 0.21920E+01 rms(broyden)= 0.21891E+01 rms(prec ) = 0.23287E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7599 1.1611 0.3588 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22478.52492701 -Hartree energ DENC = -37084.35684964 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.48184493 PAW double counting = 23525.22005723 -22854.79767880 entropy T*S EENTRO = -0.02199469 eigenvalues EBANDS = -2679.18142462 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -454.24924436 eV energy without entropy = -454.22724967 energy(sigma->0) = -454.24191279 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 1864 total energy-change (2. order) : 0.6535637E+01 (-0.9817704E+00) number of electron 326.0000016 magnetization augmentation part 9.6622150 magnetization Broyden mixing: rms(total) = 0.13617E+01 rms(broyden)= 0.13616E+01 rms(prec ) = 0.14958E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1142 0.4006 0.9538 1.9882 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22478.52492701 -Hartree energ DENC = -37134.38008085 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.33811290 PAW double counting = 29078.28351664 -28408.81371968 entropy T*S EENTRO = -0.01203374 eigenvalues EBANDS = -2626.53620377 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -447.71360729 eV energy without entropy = -447.70157355 energy(sigma->0) = -447.70959604 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 2040 total energy-change (2. order) : 0.1118835E+01 (-0.1708206E+01) number of electron 326.0000055 magnetization augmentation part 8.8446782 magnetization Broyden mixing: rms(total) = 0.12098E+01 rms(broyden)= 0.11996E+01 rms(prec ) = 0.12667E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8865 1.9705 0.9689 0.3885 0.2181 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22478.52492701 -Hartree energ DENC = -37160.31608149 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.61184374 PAW double counting = 34834.84133959 -34166.57114966 entropy T*S EENTRO = 0.02477331 eigenvalues EBANDS = -2604.59229939 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.59477267 eV energy without entropy = -446.61954598 energy(sigma->0) = -446.60303044 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 1848 total energy-change (2. order) : 0.8255492E+00 (-0.4007466E+00) number of electron 326.0000050 magnetization augmentation part 8.8569812 magnetization Broyden mixing: rms(total) = 0.10637E+01 rms(broyden)= 0.10628E+01 rms(prec ) = 0.11137E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8359 1.9281 0.9649 0.3999 0.4434 0.4434 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22478.52492701 -Hartree energ DENC = -37162.12424381 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.64949617 PAW double counting = 34954.61693883 -34286.10680147 entropy T*S EENTRO = 0.03933552 eigenvalues EBANDS = -2602.25074991 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.76922345 eV energy without entropy = -445.80855897 energy(sigma->0) = -445.78233529 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) : 0.5011797E+00 (-0.3300723E-01) number of electron 326.0000055 magnetization augmentation part 8.8606089 magnetization Broyden mixing: rms(total) = 0.97194E+00 rms(broyden)= 0.97157E+00 rms(prec ) = 0.10290E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9131 1.6632 1.0648 1.0648 0.9249 0.3980 0.3629 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22478.52492701 -Hartree energ DENC = -37161.26661663 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.56041500 PAW double counting = 34692.66314199 -34023.89137162 entropy T*S EENTRO = 0.01178977 eigenvalues EBANDS = -2602.75220349 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.26804376 eV energy without entropy = -445.27983352 energy(sigma->0) = -445.27197368 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 2072 total energy-change (2. order) : 0.8959098E+00 (-0.5970121E+00) number of electron 326.0000017 magnetization augmentation part 9.6555546 magnetization Broyden mixing: rms(total) = 0.10463E+01 rms(broyden)= 0.10338E+01 rms(prec ) = 0.11593E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9314 2.1748 1.0327 1.0327 0.7723 0.7723 0.3846 0.3503 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22478.52492701 -Hartree energ DENC = -37162.95204306 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.77991039 PAW double counting = 33622.15641679 -32952.59455218 entropy T*S EENTRO = 0.01851109 eigenvalues EBANDS = -2600.18717817 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.37213391 eV energy without entropy = -444.39064500 energy(sigma->0) = -444.37830428 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 2008 total energy-change (2. order) :-0.4445026E-01 (-0.1213016E+01) number of electron 326.0000050 magnetization augmentation part 8.9358157 magnetization Broyden mixing: rms(total) = 0.60745E+00 rms(broyden)= 0.59310E+00 rms(prec ) = 0.64895E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9050 2.2730 1.2141 1.0747 0.8354 0.5607 0.5607 0.3851 0.3365 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22478.52492701 -Hartree energ DENC = -37162.62563945 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.22905823 PAW double counting = 34735.57101887 -34066.19408414 entropy T*S EENTRO = 0.00411464 eigenvalues EBANDS = -2601.80785354 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.41658417 eV energy without entropy = -444.42069881 energy(sigma->0) = -444.41795572 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 1872 total energy-change (2. order) : 0.4318824E+00 (-0.7052656E-01) number of electron 326.0000044 magnetization augmentation part 9.0856768 magnetization Broyden mixing: rms(total) = 0.17153E+00 rms(broyden)= 0.17116E+00 rms(prec ) = 0.18845E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9321 2.3049 1.2141 1.2141 1.0636 0.5735 0.5735 0.7213 0.3775 0.3463 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22478.52492701 -Hartree energ DENC = -37165.79417713 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.13471129 PAW double counting = 34590.89749068 -33921.36484598 entropy T*S EENTRO = -0.01811459 eigenvalues EBANDS = -2598.24656724 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.98470173 eV energy without entropy = -443.96658715 energy(sigma->0) = -443.97866354 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) :-0.2219241E-01 (-0.9767882E-02) number of electron 326.0000036 magnetization augmentation part 9.2726747 magnetization Broyden mixing: rms(total) = 0.25937E+00 rms(broyden)= 0.25641E+00 rms(prec ) = 0.27761E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9764 2.2906 1.5633 1.5633 0.8965 0.8236 0.8236 0.5368 0.5368 0.3801 0.3489 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22478.52492701 -Hartree energ DENC = -37167.55128314 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.09969185 PAW double counting = 34653.24788396 -33983.67414358 entropy T*S EENTRO = -0.06738349 eigenvalues EBANDS = -2596.46846096 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.00689414 eV energy without entropy = -443.93951065 energy(sigma->0) = -443.98443298 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1840 total energy-change (2. order) : 0.3080659E-02 (-0.2430129E-02) number of electron 326.0000039 magnetization augmentation part 9.2028116 magnetization Broyden mixing: rms(total) = 0.89718E-01 rms(broyden)= 0.89387E-01 rms(prec ) = 0.96101E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0441 2.3476 1.9553 1.9553 0.8945 0.8945 0.9110 0.7429 0.5278 0.5278 0.3787 0.3492 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22478.52492701 -Hartree energ DENC = -37170.78135681 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.23424330 PAW double counting = 34799.74822531 -34130.22120007 entropy T*S EENTRO = -0.05136600 eigenvalues EBANDS = -2593.33916043 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.00381348 eV energy without entropy = -443.95244748 energy(sigma->0) = -443.98669148 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) :-0.1831181E-01 (-0.7947883E-03) number of electron 326.0000036 magnetization augmentation part 9.2601336 magnetization Broyden mixing: rms(total) = 0.19823E+00 rms(broyden)= 0.19783E+00 rms(prec ) = 0.22027E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0577 2.2703 2.1393 1.5537 1.5537 0.8919 0.8919 0.7917 0.7917 0.5401 0.5401 0.3790 0.3495 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22478.52492701 -Hartree energ DENC = -37174.08766213 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.34021707 PAW double counting = 34882.04999022 -34212.53085987 entropy T*S EENTRO = -0.06538755 eigenvalues EBANDS = -2590.13522424 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.02212529 eV energy without entropy = -443.95673774 energy(sigma->0) = -444.00032944 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 1904 total energy-change (2. order) : 0.2050323E-01 (-0.5708743E-03) number of electron 326.0000041 magnetization augmentation part 9.1535839 magnetization Broyden mixing: rms(total) = 0.48971E-01 rms(broyden)= 0.43430E-01 rms(prec ) = 0.48323E-01 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0867 2.5564 1.9615 1.8140 1.8140 1.0708 0.9146 0.9146 0.5443 0.5443 0.6323 0.6323 0.3495 0.3791 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22478.52492701 -Hartree energ DENC = -37174.01472504 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.40775989 PAW double counting = 34888.59682431 -34219.08404149 entropy T*S EENTRO = -0.03448061 eigenvalues EBANDS = -2590.27976035 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.00162207 eV energy without entropy = -443.96714146 energy(sigma->0) = -443.99012853 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1880 total energy-change (2. order) :-0.1482962E-01 (-0.3216402E-03) number of electron 326.0000041 magnetization augmentation part 9.1562796 magnetization Broyden mixing: rms(total) = 0.33216E-01 rms(broyden)= 0.33057E-01 rms(prec ) = 0.36645E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1083 2.8065 2.5635 1.4131 1.4131 1.1044 1.1044 0.9852 0.9852 0.5446 0.5446 0.6616 0.6616 0.3495 0.3790 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22478.52492701 -Hartree energ DENC = -37175.21467346 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.45342326 PAW double counting = 34906.15954513 -34236.65407357 entropy T*S EENTRO = -0.03626600 eigenvalues EBANDS = -2589.13120827 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.01645169 eV energy without entropy = -443.98018569 energy(sigma->0) = -444.00436302 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1896 total energy-change (2. order) :-0.1199667E-02 (-0.7098840E-04) number of electron 326.0000040 magnetization augmentation part 9.1839100 magnetization Broyden mixing: rms(total) = 0.30422E-01 rms(broyden)= 0.29856E-01 rms(prec ) = 0.33792E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1119 2.7702 2.3173 1.6304 1.6304 1.2379 1.2379 0.8898 0.8898 0.9441 0.5451 0.5451 0.6555 0.6555 0.3790 0.3495 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22478.52492701 -Hartree energ DENC = -37176.07151649 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.45468499 PAW double counting = 34906.15814504 -34236.65518403 entropy T*S EENTRO = -0.04628130 eigenvalues EBANDS = -2588.26430079 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.01765135 eV energy without entropy = -443.97137005 energy(sigma->0) = -444.00222425 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1864 total energy-change (2. order) :-0.5684617E-03 (-0.4349924E-04) number of electron 326.0000040 magnetization augmentation part 9.1741034 magnetization Broyden mixing: rms(total) = 0.65410E-02 rms(broyden)= 0.63591E-02 rms(prec ) = 0.77152E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0895 2.7605 2.2120 1.6727 1.6727 1.2370 1.2370 0.8995 0.8995 0.9956 0.5452 0.5452 0.3495 0.3790 0.7545 0.6357 0.6357 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22478.52492701 -Hartree energ DENC = -37176.07982312 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.45668374 PAW double counting = 34904.83517822 -34235.33486992 entropy T*S EENTRO = -0.04236939 eigenvalues EBANDS = -2588.25982058 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.01821982 eV energy without entropy = -443.97585043 energy(sigma->0) = -444.00409669 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1752 total energy-change (2. order) :-0.1419580E-02 (-0.1239402E-04) number of electron 326.0000040 magnetization augmentation part 9.1746722 magnetization Broyden mixing: rms(total) = 0.77935E-02 rms(broyden)= 0.77924E-02 rms(prec ) = 0.90402E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2176 3.5385 2.5639 2.3454 1.4737 1.4737 1.1915 1.1915 1.1141 0.9062 0.9062 0.8672 0.5452 0.5452 0.3495 0.3790 0.6539 0.6539 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22478.52492701 -Hartree energ DENC = -37176.34975582 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.46174761 PAW double counting = 34903.68574267 -34234.18840283 entropy T*S EENTRO = -0.04258022 eigenvalues EBANDS = -2587.99319202 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.01963940 eV energy without entropy = -443.97705917 energy(sigma->0) = -444.00544599 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1808 total energy-change (2. order) :-0.1895058E-02 (-0.3806270E-04) number of electron 326.0000041 magnetization augmentation part 9.1673656 magnetization Broyden mixing: rms(total) = 0.82747E-02 rms(broyden)= 0.81095E-02 rms(prec ) = 0.89118E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2313 4.1013 2.7155 2.2518 1.5801 1.5801 1.1079 1.1079 1.0934 0.8627 0.8627 0.9604 0.5452 0.5452 0.3495 0.3790 0.8178 0.6514 0.6514 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22478.52492701 -Hartree energ DENC = -37176.95684351 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.47416546 PAW double counting = 34905.30261732 -34235.80962436 entropy T*S EENTRO = -0.04006081 eigenvalues EBANDS = -2587.39858978 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.02153445 eV energy without entropy = -443.98147364 energy(sigma->0) = -444.00818085 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1776 total energy-change (2. order) :-0.3520822E-03 (-0.7342868E-05) number of electron 326.0000040 magnetization augmentation part 9.1704546 magnetization Broyden mixing: rms(total) = 0.24366E-02 rms(broyden)= 0.24159E-02 rms(prec ) = 0.26057E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2443 4.5108 2.7608 2.3634 1.5852 1.5852 0.9740 0.9740 1.0734 1.0734 0.9406 0.9406 0.5452 0.5452 0.3495 0.3790 0.8943 0.8446 0.6515 0.6515 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22478.52492701 -Hartree energ DENC = -37177.05037882 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.47085426 PAW double counting = 34902.56558542 -34233.07142679 entropy T*S EENTRO = -0.04106327 eigenvalues EBANDS = -2587.30225856 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.02188654 eV energy without entropy = -443.98082327 energy(sigma->0) = -444.00819878 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1528 total energy-change (2. order) :-0.1904634E-03 (-0.3357084E-05) number of electron 326.0000040 magnetization augmentation part 9.1725547 magnetization Broyden mixing: rms(total) = 0.31527E-02 rms(broyden)= 0.31160E-02 rms(prec ) = 0.34708E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2946 5.1581 2.5903 2.5250 1.7453 1.7453 1.1745 1.1745 1.1036 1.1036 0.5452 0.5452 0.3495 0.3790 0.8755 0.8755 0.9473 0.8752 0.8752 0.6519 0.6519 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22478.52492701 -Hartree energ DENC = -37177.10010581 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.46932342 PAW double counting = 34901.09582954 -34231.60058438 entropy T*S EENTRO = -0.04173950 eigenvalues EBANDS = -2587.25160149 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.02207700 eV energy without entropy = -443.98033750 energy(sigma->0) = -444.00816383 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1432 total energy-change (2. order) :-0.1507344E-03 (-0.2695126E-05) number of electron 326.0000040 magnetization augmentation part 9.1711616 magnetization Broyden mixing: rms(total) = 0.82898E-03 rms(broyden)= 0.79628E-03 rms(prec ) = 0.86428E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3218 5.6247 2.9434 2.1632 2.1632 1.5619 1.5619 1.1544 1.1544 1.0983 0.8633 0.8633 0.9120 0.9120 0.5452 0.5452 0.3495 0.3790 0.8301 0.8301 0.6514 0.6514 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22478.52492701 -Hartree energ DENC = -37177.14114795 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.46878108 PAW double counting = 34902.23341138 -34232.73696217 entropy T*S EENTRO = -0.04124906 eigenvalues EBANDS = -2587.21186222 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.02222773 eV energy without entropy = -443.98097868 energy(sigma->0) = -444.00847805 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1288 total energy-change (2. order) :-0.8174341E-04 (-0.8904676E-06) number of electron 326.0000040 magnetization augmentation part 9.1729235 magnetization Broyden mixing: rms(total) = 0.37724E-02 rms(broyden)= 0.37583E-02 rms(prec ) = 0.41453E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3885 6.8174 2.8208 2.4151 2.4151 1.5060 1.5060 1.1083 1.1083 1.3016 1.0763 1.0763 0.9087 0.9087 0.5452 0.5452 0.3495 0.3790 0.8621 0.7974 0.7974 0.6512 0.6512 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22478.52492701 -Hartree energ DENC = -37177.12684724 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.46539276 PAW double counting = 34899.55444232 -34230.05620337 entropy T*S EENTRO = -0.04184354 eigenvalues EBANDS = -2587.22405164 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.02230948 eV energy without entropy = -443.98046594 energy(sigma->0) = -444.00836163 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 1144 total energy-change (2. order) :-0.2699186E-04 (-0.6970393E-06) number of electron 326.0000040 magnetization augmentation part 9.1712006 magnetization Broyden mixing: rms(total) = 0.60547E-03 rms(broyden)= 0.49503E-03 rms(prec ) = 0.56074E-03 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3596 6.9098 2.8118 2.4980 2.4980 1.5078 1.5078 1.4170 1.1383 1.1383 0.5452 0.5452 0.9832 0.9832 0.9006 0.9006 0.3495 0.3790 0.8512 0.8088 0.8088 0.6516 0.6516 0.4860 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22478.52492701 -Hartree energ DENC = -37177.13466815 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.46590815 PAW double counting = 34900.36406034 -34230.86589895 entropy T*S EENTRO = -0.04119505 eigenvalues EBANDS = -2587.21734404 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.02233647 eV energy without entropy = -443.98114142 energy(sigma->0) = -444.00860479 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.1958856E-04 (-0.4622206E-06) number of electron 326.0000040 magnetization augmentation part 9.1715048 magnetization Broyden mixing: rms(total) = 0.46580E-03 rms(broyden)= 0.46552E-03 rms(prec ) = 0.51168E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3705 7.0778 2.7517 2.6164 2.2564 1.7254 1.5519 1.5519 1.0505 1.0505 1.0381 1.0381 0.5452 0.5452 0.9190 0.9190 0.3495 0.3790 0.9251 0.9014 0.9014 0.6500 0.6500 0.7488 0.7488 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22478.52492701 -Hartree energ DENC = -37177.14328144 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.46596529 PAW double counting = 34900.64769048 -34231.14958795 entropy T*S EENTRO = -0.04131419 eigenvalues EBANDS = -2587.20862947 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.02235606 eV energy without entropy = -443.98104186 energy(sigma->0) = -444.00858466 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 952 total energy-change (2. order) :-0.1491486E-04 (-0.1375320E-06) number of electron 326.0000040 magnetization augmentation part 9.1714181 magnetization Broyden mixing: rms(total) = 0.27054E-03 rms(broyden)= 0.27017E-03 rms(prec ) = 0.29984E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3779 7.1516 2.8153 2.8153 1.9756 1.9756 1.5758 1.5758 1.1720 1.1720 1.0941 1.0941 0.5452 0.5452 0.3495 0.3790 0.9000 0.9000 0.8583 0.8583 0.9318 0.9318 0.6503 0.6503 0.7654 0.7654 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22478.52492701 -Hartree energ DENC = -37177.15466745 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.46656695 PAW double counting = 34901.29700014 -34231.79913495 entropy T*S EENTRO = -0.04128847 eigenvalues EBANDS = -2587.19764841 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.02237097 eV energy without entropy = -443.98108250 energy(sigma->0) = -444.00860815 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.1216942E-04 (-0.2499001E-06) number of electron 326.0000040 magnetization augmentation part 9.1713059 magnetization Broyden mixing: rms(total) = 0.30829E-03 rms(broyden)= 0.30809E-03 rms(prec ) = 0.33205E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3648 7.2291 2.8784 2.8784 1.9566 1.9566 1.6094 1.6094 1.0354 1.0354 1.0758 1.0758 1.1348 0.9979 0.9979 0.9289 0.9289 0.5452 0.5452 0.3495 0.3790 0.8561 0.7844 0.7844 0.6505 0.6505 0.6102 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22478.52492701 -Hartree energ DENC = -37177.16449778 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.46702532 PAW double counting = 34901.64643195 -34232.14879197 entropy T*S EENTRO = -0.04128739 eigenvalues EBANDS = -2587.18806449 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.02238314 eV energy without entropy = -443.98109575 energy(sigma->0) = -444.00862068 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.5151389E-05 (-0.4714209E-07) number of electron 326.0000040 magnetization augmentation part 9.1713059 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22478.52492701 -Hartree energ DENC = -37177.16140859 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.46676984 PAW double counting = 34901.50194037 -34232.00426037 entropy T*S EENTRO = -0.04129625 eigenvalues EBANDS = -2587.19093451 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.02238829 eV energy without entropy = -443.98109204 energy(sigma->0) = -444.00862288 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.9892 0.7215 0.5201 0.7089 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-.267E-02 -.391E-02 ----------------------------------------------------------------------------------------------- -.679E+02 0.824E+01 0.127E+02 0.284E-13 -.216E-11 0.171E-12 0.679E+02 -.820E+01 -.127E+02 0.154E-02 -.363E-01 0.370E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.50118 7.77853 0.68195 -0.001576 0.001363 0.012140 6.50408 9.75398 4.81812 -0.001022 0.001710 0.000479 0.75344 7.77565 2.09135 -0.001930 -0.000405 -0.012673 0.75472 9.70367 3.44497 0.002863 -0.003369 0.000671 6.56060 13.71493 4.73230 -0.033507 -0.064113 -0.028981 0.79365 13.60941 3.33019 0.044450 0.053518 0.070582 6.50147 11.60701 0.71203 0.044123 0.031117 -0.036601 6.47468 5.80798 4.79161 0.002566 -0.007457 0.001967 0.76108 11.60686 2.08916 0.024237 0.013527 0.017491 0.72636 5.78933 3.40245 0.000950 -0.008131 -0.002425 2.53506 16.66943 5.72284 0.183826 -0.040123 0.516856 6.50425 7.79250 6.11772 -0.001094 -0.000604 0.011558 6.50663 9.71719 10.17605 -0.002883 -0.024903 0.001878 0.75608 7.80373 7.52009 0.000486 -0.003383 -0.023975 0.76213 9.78051 8.80532 0.001931 0.024760 0.013005 6.49847 13.60053 10.29175 0.111113 0.084803 -0.105983 0.75533 13.72911 8.91832 0.101944 -0.138004 0.036196 6.51414 11.75151 6.08770 0.004973 0.011836 0.027092 6.47514 5.78779 10.21569 -0.000457 -0.005323 0.007020 0.75919 11.76806 7.50460 0.009047 0.166892 0.064191 0.72803 5.81098 8.83084 0.001404 -0.016368 0.006306 2.66938 7.77802 0.68262 0.003405 -0.000496 0.011524 2.67483 9.74585 4.81217 -0.002444 0.055021 0.013441 4.58553 7.77924 2.09071 0.000906 -0.008425 -0.014388 4.59219 9.70600 3.44489 -0.003498 -0.021764 0.002615 2.71410 13.69879 4.71671 0.032327 -0.227968 -0.134395 4.64333 13.63801 3.34659 -0.040611 0.040804 0.061820 2.68870 11.60666 0.72321 -0.024517 0.008819 -0.030704 2.64284 5.80173 4.79000 0.003761 -0.004267 -0.000144 4.60211 11.62380 2.11357 -0.005594 -0.000266 -0.022697 4.55903 5.79262 3.40230 0.001942 -0.008446 -0.002467 2.66970 7.78590 6.11689 0.005961 0.018080 0.006460 2.67899 9.71904 10.18128 -0.004177 -0.013571 0.001024 4.58687 7.79746 7.51560 -0.000292 0.003611 -0.009276 4.59242 9.77215 8.80234 -0.004167 0.012170 0.004345 2.67703 13.59261 10.30453 -0.086433 0.052295 -0.040480 4.57784 13.68874 8.91205 -0.027554 -0.118249 0.064367 2.68093 11.73984 6.09702 -0.024315 0.121500 -0.006883 2.64300 5.78745 10.21698 0.003161 -0.007627 0.005186 4.59929 11.76001 7.50415 -0.011982 0.015706 -0.002005 4.55861 5.80666 8.83106 0.004322 -0.008085 -0.000981 4.59444 16.70862 8.05153 -0.140760 -0.002939 -0.062408 2.75492 15.05949 5.62639 -0.187142 -0.494780 0.128950 0.85738 14.93029 2.29032 -0.008727 0.018058 0.017889 2.55862 4.50377 5.86496 0.001981 -0.000439 -0.003802 0.64070 4.48090 2.33973 0.003878 -0.002491 0.007663 2.77562 14.91094 0.50462 0.009669 -0.007264 0.013042 0.96506 15.18075 8.16716 1.273987 -1.283888 0.484304 2.55736 4.48220 0.44602 0.002488 -0.004768 -0.007555 0.64308 4.52409 7.74287 0.002757 -0.007695 0.004591 6.53699 15.05293 5.70011 -0.008245 -0.057833 -0.004874 4.70659 14.93806 2.28578 0.019827 0.011319 -0.003335 6.38918 4.51138 5.86840 0.002246 -0.001028 -0.006627 4.47458 4.48471 2.33895 0.002918 -0.003033 0.008607 6.60710 14.92713 0.48245 -0.029079 0.007318 0.011947 4.55042 15.07729 8.04437 0.065379 -0.353383 0.092922 6.38999 4.48312 0.44543 0.004048 -0.003584 -0.009211 4.47350 4.51796 7.74498 0.003363 -0.003378 0.006570 0.09306 15.03338 1.63785 -0.012568 -0.023456 -0.003048 7.15020 4.42583 6.51981 0.000931 0.004043 -0.001449 1.40019 4.39011 1.68900 -0.000485 0.003680 0.000280 2.00870 15.03417 1.15124 0.023495 -0.012476 -0.017790 0.28976 15.78891 7.91761 -1.397331 1.109547 -0.369883 7.14888 4.39279 1.09719 -0.000406 0.003823 -0.001649 1.40542 4.43301 7.09398 0.002059 -0.000016 -0.002251 7.23904 15.73793 5.66433 -0.048657 0.053268 -0.047413 3.93533 15.04224 1.63908 -0.014470 -0.015590 0.029307 3.31869 4.41751 6.51701 0.002969 0.004945 -0.000600 5.23338 4.39359 1.68736 0.000234 0.005638 0.001652 5.84367 15.03958 1.13531 -0.022439 0.029791 0.027209 3.31679 4.39216 1.09698 -0.000022 0.005159 -0.000308 5.23545 4.43047 7.09487 0.001312 0.001197 -0.000399 3.45165 18.37626 6.96870 -0.103675 -0.411478 0.135656 3.47071 17.29913 6.96117 -0.091468 0.281526 -0.134241 6.14614 17.08704 7.81767 -0.202962 0.040045 0.004166 2.78395 17.18061 4.24143 -0.073768 0.358856 -0.167180 4.26586 17.23466 9.52363 0.147746 0.004192 0.078756 0.94863 16.92509 6.00922 0.212152 0.003072 -0.327889 3.39223 19.89836 7.06664 0.353564 0.056070 -0.503091 4.38446 19.34079 5.64089 -0.106444 0.701786 0.138339 ----------------------------------------------------------------------------------- total drift: 0.002028 0.003783 -0.010086 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -444.0223882935 eV energy without entropy= -443.9810920411 energy(sigma->0) = -444.00862288 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.927 0.061 1.712 3 0.724 0.925 0.057 1.706 4 0.723 0.932 0.062 1.718 5 0.705 0.923 0.165 1.793 6 0.710 0.923 0.151 1.785 7 0.726 0.939 0.059 1.724 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 0.629 0.955 0.485 2.069 12 0.725 0.926 0.057 1.708 13 0.723 0.931 0.062 1.717 14 0.725 0.925 0.057 1.707 15 0.724 0.922 0.060 1.706 16 0.711 0.923 0.151 1.785 17 0.705 0.913 0.165 1.783 18 0.726 0.918 0.055 1.700 19 0.706 0.917 0.149 1.772 20 0.727 0.911 0.054 1.692 21 0.706 0.916 0.149 1.770 22 0.724 0.925 0.057 1.706 23 0.723 0.925 0.061 1.709 24 0.724 0.925 0.057 1.706 25 0.723 0.934 0.063 1.719 26 0.703 0.916 0.172 1.791 27 0.711 0.920 0.152 1.783 28 0.726 0.940 0.059 1.726 29 0.706 0.915 0.148 1.769 30 0.726 0.939 0.059 1.724 31 0.706 0.916 0.148 1.771 32 0.725 0.926 0.057 1.708 33 0.723 0.930 0.062 1.716 34 0.725 0.925 0.057 1.707 35 0.723 0.924 0.060 1.707 36 0.711 0.923 0.152 1.786 37 0.703 0.919 0.173 1.795 38 0.725 0.915 0.055 1.695 39 0.706 0.917 0.149 1.772 40 0.725 0.916 0.055 1.697 41 0.706 0.915 0.148 1.770 42 0.628 0.957 0.488 2.073 43 1.236 2.983 0.005 4.224 44 1.247 2.936 0.009 4.192 45 1.247 2.932 0.009 4.188 46 1.247 2.932 0.009 4.188 47 1.247 2.936 0.009 4.192 48 1.243 2.967 0.010 4.220 49 1.247 2.932 0.009 4.188 50 1.247 2.933 0.009 4.189 51 1.244 2.943 0.010 4.197 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 1.236 2.979 0.005 4.221 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 0.158 0.007 0.001 0.165 64 0.139 0.006 0.000 0.145 65 0.139 0.006 0.000 0.145 66 0.145 0.006 0.000 0.151 67 0.136 0.006 0.000 0.142 68 0.139 0.006 0.000 0.145 69 0.139 0.006 0.000 0.145 70 0.137 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 0.004 0.000 0.138 74 0.963 2.263 0.008 3.233 75 1.472 3.751 0.005 5.229 76 1.475 3.753 0.006 5.233 77 1.474 3.751 0.006 5.231 78 1.472 3.753 0.005 5.229 79 1.499 3.572 0.002 5.072 80 1.501 3.557 0.002 5.059 -------------------------------------------------- tot 61.83 110.40 5.02 177.25 total amount of memory used by VASP MPI-rank0 810229. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9214. 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): 830.342 User time (sec): 828.398 System time (sec): 1.944 Elapsed time (sec): 830.417 Maximum memory used (kb): 1596332. Average memory used (kb): N/A Minor page faults: 178232 Major page faults: 0 Voluntary context switches: 10148