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 18:18:34 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 4 2.36 25 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 0.099 0.383 0.318- 9 2.34 3 2.36 2 2.36 23 2.36 5 0.856 0.541 0.437- 51 1.65 6 2.36 27 2.36 18 2.38 6 0.104 0.538 0.308- 44 1.68 9 2.36 26 2.36 5 2.36 7 0.850 0.459 0.065- 13 2.34 16 2.36 9 2.37 30 2.37 8 0.845 0.229 0.442- 53 1.69 10 2.37 31 2.37 12 2.39 9 0.100 0.459 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 0.332 0.657 0.529- 76 1.60 78 1.62 43 1.63 74 1.68 12 0.849 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39 13 0.849 0.384 0.939- 7 2.34 1 2.36 35 2.36 15 2.36 14 0.099 0.308 0.694- 15 2.36 12 2.37 32 2.37 21 2.39 15 0.100 0.386 0.812- 33 2.36 13 2.36 14 2.36 20 2.38 16 0.850 0.538 0.949- 55 1.68 7 2.36 17 2.36 37 2.36 17 0.101 0.542 0.823- 48 1.63 36 2.35 16 2.36 20 2.40 18 0.850 0.464 0.563- 2 2.37 20 2.38 40 2.38 5 2.38 19 0.845 0.229 0.943- 57 1.69 41 2.36 21 2.36 1 2.38 20 0.099 0.465 0.693- 18 2.38 15 2.38 38 2.38 17 2.40 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 0.445- 32 2.36 4 2.36 25 2.36 38 2.37 24 0.598 0.307 0.193- 25 2.36 22 2.38 1 2.38 31 2.38 25 0.599 0.383 0.318- 30 2.34 24 2.36 2 2.36 23 2.36 26 0.355 0.540 0.434- 43 1.65 27 2.36 6 2.36 38 2.38 27 0.606 0.538 0.309- 52 1.68 26 2.36 30 2.36 5 2.36 28 0.350 0.458 0.066- 33 2.34 36 2.34 9 2.36 30 2.37 29 0.345 0.229 0.442- 45 1.69 31 2.37 10 2.37 32 2.39 30 0.601 0.459 0.194- 25 2.34 27 2.36 28 2.37 7 2.37 31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38 32 0.349 0.308 0.564- 23 2.36 34 2.37 14 2.37 29 2.39 33 0.349 0.384 0.940- 28 2.34 22 2.36 35 2.36 15 2.36 34 0.599 0.308 0.694- 35 2.36 12 2.37 32 2.37 41 2.39 35 0.599 0.386 0.812- 34 2.36 33 2.36 13 2.36 40 2.37 36 0.348 0.537 0.951- 47 1.68 28 2.34 37 2.35 17 2.35 37 0.597 0.540 0.824- 56 1.64 36 2.35 16 2.36 40 2.38 38 0.349 0.464 0.563- 23 2.37 26 2.38 40 2.38 20 2.38 39 0.345 0.228 0.943- 49 1.69 21 2.36 41 2.36 22 2.38 40 0.600 0.464 0.692- 35 2.37 38 2.38 18 2.38 37 2.38 41 0.595 0.229 0.815- 58 1.69 19 2.36 39 2.36 34 2.39 42 0.597 0.659 0.743- 77 1.60 75 1.61 56 1.63 74 1.67 43 0.356 0.593 0.522- 11 1.63 26 1.65 44 0.111 0.590 0.212- 59 1.01 6 1.68 45 0.334 0.178 0.541- 68 1.01 29 1.69 46 0.084 0.177 0.216- 61 1.00 10 1.69 47 0.363 0.589 0.047- 62 1.01 36 1.68 48 0.130 0.599 0.754- 63 0.98 17 1.63 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 0.212- 67 1.01 27 1.68 53 0.834 0.178 0.541- 60 1.01 8 1.69 54 0.584 0.177 0.216- 69 1.00 31 1.69 55 0.862 0.590 0.045- 70 1.01 16 1.68 56 0.595 0.594 0.743- 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 0.593 0.151- 44 1.01 60 0.933 0.175 0.602- 53 1.01 61 0.183 0.173 0.156- 46 1.00 62 0.263 0.594 0.106- 47 1.01 63 0.031 0.622 0.734- 48 0.98 64 0.933 0.173 0.101- 57 1.00 65 0.184 0.175 0.655- 50 1.01 66 0.942 0.622 0.520- 51 0.98 67 0.513 0.594 0.152- 52 1.01 68 0.433 0.174 0.601- 45 1.01 69 0.683 0.174 0.156- 54 1.00 70 0.762 0.594 0.105- 55 1.01 71 0.433 0.173 0.101- 49 1.00 72 0.683 0.175 0.655- 58 1.01 73 0.441 0.727 0.650- 74 1.10 74 0.453 0.683 0.643- 73 1.10 42 1.67 11 1.68 75 0.797 0.675 0.720- 42 1.61 76 0.362 0.680 0.393- 11 1.60 77 0.560 0.680 0.880- 42 1.60 78 0.125 0.668 0.549- 11 1.62 79 0.451 0.784 0.644- 80 0.578 0.767 0.515- 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) 0.848374430 0.307102900 0.063002820 0.848894710 0.385152860 0.444817840 0.098355430 0.307015490 0.192945010 0.098652190 0.383193320 0.317821530 0.855700450 0.541221400 0.436676540 0.103737870 0.537606760 0.307755880 0.849895950 0.458780000 0.064701170 0.845062390 0.229353320 0.442162230 0.099814840 0.458548350 0.193281290 0.094926210 0.228589150 0.313921880 0.331626980 0.657053910 0.529463560 0.848811040 0.307686030 0.564555580 0.849106730 0.383652040 0.939144930 0.098864890 0.308192320 0.693812520 0.099567660 0.386484990 0.812335200 0.849747410 0.537612820 0.948543500 0.101293050 0.542235580 0.823079480 0.850177750 0.464072670 0.562574010 0.845046900 0.228535470 0.942702710 0.099137550 0.465468650 0.693425450 0.095145050 0.229384850 0.814887710 0.348397120 0.307091330 0.063030940 0.348799730 0.385374840 0.444747250 0.598376800 0.307064670 0.192873130 0.599023070 0.383211970 0.317851740 0.354621520 0.539975210 0.433756100 0.606087500 0.538441180 0.308640130 0.350330790 0.458393380 0.066264760 0.345046380 0.229157930 0.442016260 0.600847520 0.458997670 0.194320960 0.595083190 0.228707320 0.313954270 0.348617430 0.307671060 0.564249990 0.349494140 0.383709290 0.939593660 0.598599820 0.307944780 0.693576230 0.599065500 0.385915980 0.812134190 0.348406420 0.536677740 0.951241230 0.596705610 0.539543770 0.824188100 0.349102300 0.464189990 0.562838800 0.345107900 0.228498230 0.942768580 0.599631120 0.464309760 0.692297220 0.595075660 0.229284540 0.814792380 0.596654030 0.658887900 0.743217630 0.356041290 0.593204710 0.521880270 0.111483800 0.589707820 0.211707630 0.334047720 0.177843960 0.541122530 0.083731810 0.176871040 0.215972710 0.362732850 0.588688810 0.046710220 0.129645040 0.598894520 0.753740210 0.333860170 0.176916580 0.041075190 0.084065420 0.178541020 0.714487650 0.853495880 0.593797270 0.526439540 0.614188580 0.590056210 0.211565630 0.833871430 0.178099860 0.541399640 0.584041940 0.177029740 0.215919080 0.861576320 0.589588960 0.044780290 0.594995800 0.594461980 0.743359150 0.833981490 0.176955910 0.040993160 0.583951250 0.178331100 0.714724160 0.011802310 0.593337110 0.151227650 0.933153520 0.174784090 0.601542510 0.182768410 0.173367540 0.155841320 0.262563120 0.593647620 0.106054860 0.031422380 0.622248350 0.734203980 0.932965190 0.173469140 0.101190920 0.183511570 0.175032250 0.654522120 0.942004140 0.621820390 0.520378310 0.513276390 0.593862890 0.152189730 0.433243530 0.174466480 0.601299040 0.683011940 0.173533610 0.155735770 0.761967090 0.594125630 0.105000400 0.432882530 0.173464270 0.101230140 0.683305100 0.174932850 0.654652070 0.441289620 0.726640060 0.649722760 0.452507240 0.683287920 0.642801330 0.796983440 0.675022890 0.720476780 0.362055430 0.679739010 0.393477530 0.560422490 0.680091170 0.879574870 0.124970220 0.668260000 0.548921610 0.451154630 0.783625910 0.643783010 0.578058500 0.766694230 0.514583230 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) 0.84837443 0.30710290 0.06300282 0.84889471 0.38515286 0.44481784 0.09835543 0.30701549 0.19294501 0.09865219 0.38319332 0.31782153 0.85570045 0.54122140 0.43667654 0.10373787 0.53760676 0.30775588 0.84989595 0.45878000 0.06470117 0.84506239 0.22935332 0.44216223 0.09981484 0.45854835 0.19328129 0.09492621 0.22858915 0.31392188 0.33162698 0.65705391 0.52946356 0.84881104 0.30768603 0.56455558 0.84910673 0.38365204 0.93914493 0.09886489 0.30819232 0.69381252 0.09956766 0.38648499 0.81233520 0.84974741 0.53761282 0.94854350 0.10129305 0.54223558 0.82307948 0.85017775 0.46407267 0.56257401 0.84504690 0.22853547 0.94270271 0.09913755 0.46546865 0.69342545 0.09514505 0.22938485 0.81488771 0.34839712 0.30709133 0.06303094 0.34879973 0.38537484 0.44474725 0.59837680 0.30706467 0.19287313 0.59902307 0.38321197 0.31785174 0.35462152 0.53997521 0.43375610 0.60608750 0.53844118 0.30864013 0.35033079 0.45839338 0.06626476 0.34504638 0.22915793 0.44201626 0.60084752 0.45899767 0.19432096 0.59508319 0.22870732 0.31395427 0.34861743 0.30767106 0.56424999 0.34949414 0.38370929 0.93959366 0.59859982 0.30794478 0.69357623 0.59906550 0.38591598 0.81213419 0.34840642 0.53667774 0.95124123 0.59670561 0.53954377 0.82418810 0.34910230 0.46418999 0.56283880 0.34510790 0.22849823 0.94276858 0.59963112 0.46430976 0.69229722 0.59507566 0.22928454 0.81479238 0.59665403 0.65888790 0.74321763 0.35604129 0.59320471 0.52188027 0.11148380 0.58970782 0.21170763 0.33404772 0.17784396 0.54112253 0.08373181 0.17687104 0.21597271 0.36273285 0.58868881 0.04671022 0.12964504 0.59889452 0.75374021 0.33386017 0.17691658 0.04107519 0.08406542 0.17854102 0.71448765 0.85349588 0.59379727 0.52643954 0.61418858 0.59005621 0.21156563 0.83387143 0.17809986 0.54139964 0.58404194 0.17702974 0.21591908 0.86157632 0.58958896 0.04478029 0.59499580 0.59446198 0.74335915 0.83398149 0.17695591 0.04099316 0.58395125 0.17833110 0.71472416 0.01180231 0.59333711 0.15122765 0.93315352 0.17478409 0.60154251 0.18276841 0.17336754 0.15584132 0.26256312 0.59364762 0.10605486 0.03142238 0.62224835 0.73420398 0.93296519 0.17346914 0.10119092 0.18351157 0.17503225 0.65452212 0.94200414 0.62182039 0.52037831 0.51327639 0.59386289 0.15218973 0.43324353 0.17446648 0.60129904 0.68301194 0.17353361 0.15573577 0.76196709 0.59412563 0.10500040 0.43288253 0.17346427 0.10123014 0.68330510 0.17493285 0.65465207 0.44128962 0.72664006 0.64972276 0.45250724 0.68328792 0.64280133 0.79698344 0.67502289 0.72047678 0.36205543 0.67973901 0.39347753 0.56042249 0.68009117 0.87957487 0.12497022 0.66826000 0.54892161 0.45115463 0.78362591 0.64378301 0.57805850 0.76669423 0.51458323 position of ions in cartesian coordinates (Angst): 6.50117809 7.77774947 0.68277794 6.50516505 9.75445836 4.82060658 0.75370750 7.77553570 2.09099524 0.75598160 9.70483066 3.44431455 6.55731812 13.70708142 4.73237720 0.79495367 13.61553633 3.33523049 6.51283765 11.61915404 0.70118340 6.47579760 5.80864805 4.79182705 0.76489110 11.61328722 2.09463959 0.72742904 5.78929453 3.40205303 2.54129071 16.64067874 5.73793426 6.50452388 7.79251793 6.11823560 6.50678978 9.71644830 10.17775778 0.75761154 7.80534033 7.51902667 0.76299694 9.78819615 8.80348777 6.51169938 13.61568980 10.27961253 0.77621877 13.73276675 8.91992633 6.51499712 11.75319725 6.09676082 6.47567890 5.78793502 10.21631437 0.75970096 11.78855212 7.51483189 0.72910603 5.80944659 8.83114998 2.66980197 7.77745644 0.68308268 2.67288721 9.76008027 4.81984158 4.58542126 7.77678125 2.09021626 4.59037369 9.70530299 3.44464195 2.71750017 13.67552016 4.70072763 4.64450912 13.63666901 3.34481334 2.68461988 11.60936242 0.71812843 2.64412491 5.80369957 4.79024513 4.60435463 11.62466679 2.10590677 4.56018199 5.79228733 3.40240405 2.67149023 7.79213880 6.11492385 2.67820854 9.71789822 10.18262079 4.58713028 7.79907109 7.51646593 4.59069883 9.77378529 8.80130937 2.66987324 13.59200778 10.30884853 4.57261476 13.66459343 8.93194073 2.67520584 11.75616852 6.09963041 2.64459635 5.78699187 10.21702822 4.59503324 11.75920184 7.50260497 4.56012429 5.80690612 8.83011687 4.57221950 16.68712673 8.05444269 2.72838001 15.02362113 5.65575217 0.85431151 14.93505819 2.29433063 2.55984108 4.50411170 5.86428555 0.64164523 4.47947133 2.34055241 2.77965810 14.90925054 0.50621080 0.99348291 15.16772239 8.16847863 2.55840387 4.48062469 0.44514251 0.64420172 4.52176558 7.74308843 6.54042428 15.03862842 5.70516217 4.70658851 14.94388159 2.29279174 6.39004016 4.51059267 5.86728866 4.47557179 4.48349060 2.33997121 6.60234550 14.93204792 0.48529565 4.55951231 15.05546300 8.05597638 6.39088356 4.48162077 0.44425353 4.47487682 4.51644910 7.74565155 0.09044228 15.02697432 1.63889336 7.15084874 4.42661682 6.51907258 1.40057260 4.39074099 1.68889290 2.01204744 15.03483835 1.14934409 0.24079284 15.75918616 7.95675942 7.14940555 4.39331413 1.09663231 1.40626751 4.43290177 7.09322639 7.21867193 15.74834756 5.63947504 3.93328830 15.04029032 1.64931967 3.31998849 4.41857297 6.51643403 5.23398880 4.39494691 1.68774903 5.83903001 15.04694453 1.13791663 3.31722212 4.39319079 1.09705735 5.23623531 4.43038435 7.09463469 3.38164649 18.40303149 7.04121448 3.46760823 17.30508652 6.96620514 6.10736380 17.09576472 7.80799419 2.77446697 17.21520612 4.26421830 4.29457358 17.22412499 9.53218156 0.95765929 16.92448641 5.94880621 3.45724305 19.84626652 6.97684386 4.42972009 19.41745141 5.57667226 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 38281 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 38132 k-point 3 : 0.0000 0.0000 0.5000 plane waves: 38176 k-point 4 : 0.5000 0.0000 0.5000 plane waves: 38184 maximum and minimum number of plane-waves per node : 38281 38132 maximum number of plane-waves: 38281 maximum index in each direction: IXMAX= 12 IYMAX= 41 IZMAX= 17 IXMIN= -12 IYMIN= -41 IZMIN= -18 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 50 to avoid them WARNING: aliasing errors must be expected set NGY to 168 to avoid them WARNING: aliasing errors must be expected set NGZ to 72 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 810222. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9207. kBytes fftplans : 75476. kBytes grid : 187729. kBytes one-center: 245. kBytes wavefun : 507565. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 25 NGY = 83 NGZ = 35 (NGX = 80 NGY =252 NGZ =108) gives a total of 72625 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 326.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2355 Maximum index for augmentation-charges 4210 (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) : 0.2099379E+04 (-0.1159997E+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 = 22473.93311134 -Hartree energ DENC = -36655.77457595 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.82650870 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.01268763 eigenvalues EBANDS = -528.70605819 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2099.37902642 eV energy without entropy = 2099.36633879 energy(sigma->0) = 2099.37479721 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2160 total energy-change (2. order) :-0.2238479E+04 (-0.2148602E+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 = 22473.93311134 -Hartree energ DENC = -36655.77457595 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.82650870 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00718976 eigenvalues EBANDS = -2767.17923985 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -139.09965310 eV energy without entropy = -139.10684287 energy(sigma->0) = -139.10204969 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) :-0.3248745E+03 (-0.3191139E+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 = 22473.93311134 -Hartree energ DENC = -36655.77457595 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.82650870 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03248783 eigenvalues EBANDS = -3092.01402468 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -463.97411553 eV energy without entropy = -463.94162770 energy(sigma->0) = -463.96328625 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) :-0.1286365E+02 (-0.1281846E+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 = 22473.93311134 -Hartree energ DENC = -36655.77457595 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.82650870 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03179444 eigenvalues EBANDS = -3104.87836373 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -476.83776120 eV energy without entropy = -476.80596675 energy(sigma->0) = -476.82716305 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2136 total energy-change (2. order) :-0.4594410E+00 (-0.4591994E+00) number of electron 325.9999648 magnetization augmentation part 12.3238931 magnetization Broyden mixing: rms(total) = 0.43303E+01 rms(broyden)= 0.43273E+01 rms(prec ) = 0.45318E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22473.93311134 -Hartree energ DENC = -36655.77457595 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.82650870 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03181545 eigenvalues EBANDS = -3105.33778377 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -477.29720224 eV energy without entropy = -477.26538679 energy(sigma->0) = -477.28659709 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2032 total energy-change (2. order) : 0.2408447E+02 (-0.1474062E+02) number of electron 325.9999745 magnetization augmentation part 7.8996264 magnetization Broyden mixing: rms(total) = 0.42436E+01 rms(broyden)= 0.42414E+01 rms(prec ) = 0.46543E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5192 0.5192 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22473.93311134 -Hartree energ DENC = -37046.72941124 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.93171647 PAW double counting = 19973.58781959 -19305.10139185 entropy T*S EENTRO = 0.01920155 eigenvalues EBANDS = -2710.73564946 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -453.21272938 eV energy without entropy = -453.23193093 energy(sigma->0) = -453.21912990 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1808 total energy-change (2. order) :-0.6011883E+00 (-0.8339557E+01) number of electron 325.9999676 magnetization augmentation part 9.6042710 magnetization Broyden mixing: rms(total) = 0.21971E+01 rms(broyden)= 0.21937E+01 rms(prec ) = 0.23323E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7554 1.1581 0.3527 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22473.93311134 -Hartree energ DENC = -37080.80723268 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.53023428 PAW double counting = 23445.11169279 -22774.75955991 entropy T*S EENTRO = -0.02385449 eigenvalues EBANDS = -2677.68018319 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -453.81391766 eV energy without entropy = -453.79006317 energy(sigma->0) = -453.80596616 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 1864 total energy-change (2. order) : 0.6434360E+01 (-0.9885320E+00) number of electron 325.9999682 magnetization augmentation part 9.6332944 magnetization Broyden mixing: rms(total) = 0.13663E+01 rms(broyden)= 0.13662E+01 rms(prec ) = 0.15001E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1143 0.3919 0.9553 1.9958 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22473.93311134 -Hartree energ DENC = -37129.68863443 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.34902479 PAW double counting = 29036.28560234 -28366.89649143 entropy T*S EENTRO = -0.01538125 eigenvalues EBANDS = -2626.22866353 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -447.37955797 eV energy without entropy = -447.36417671 energy(sigma->0) = -447.37443088 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 2024 total energy-change (2. order) : 0.3970055E+00 (-0.2056609E+01) number of electron 325.9999733 magnetization augmentation part 8.8429770 magnetization Broyden mixing: rms(total) = 0.11914E+01 rms(broyden)= 0.11809E+01 rms(prec ) = 0.12465E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8793 1.9753 0.9672 0.3840 0.1906 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22473.93311134 -Hartree energ DENC = -37156.56668019 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.63602420 PAW double counting = 34919.07306514 -34250.75013327 entropy T*S EENTRO = 0.02131898 eigenvalues EBANDS = -2604.21113290 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.98255249 eV energy without entropy = -447.00387146 energy(sigma->0) = -446.98965881 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.8071241E+00 (-0.3967026E+00) number of electron 325.9999732 magnetization augmentation part 8.8085750 magnetization Broyden mixing: rms(total) = 0.10789E+01 rms(broyden)= 0.10782E+01 rms(prec ) = 0.11335E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8421 1.9102 0.9679 0.3912 0.4706 0.4706 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22473.93311134 -Hartree energ DENC = -37157.60072273 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.62343222 PAW double counting = 34975.43033381 -34306.88781380 entropy T*S EENTRO = 0.02786927 eigenvalues EBANDS = -2602.58351271 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.17542839 eV energy without entropy = -446.20329766 energy(sigma->0) = -446.18471815 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 1928 total energy-change (2. order) : 0.6167624E+00 (-0.3921193E-01) number of electron 325.9999731 magnetization augmentation part 8.8497596 magnetization Broyden mixing: rms(total) = 0.95369E+00 rms(broyden)= 0.95340E+00 rms(prec ) = 0.10112E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9446 1.6139 1.1744 1.1744 0.9211 0.3994 0.3846 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22473.93311134 -Hartree energ DENC = -37156.10353153 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.37401201 PAW double counting = 34574.83682370 -33905.94545006 entropy T*S EENTRO = 0.00725656 eigenvalues EBANDS = -2603.54276218 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.55866595 eV energy without entropy = -445.56592251 energy(sigma->0) = -445.56108480 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 2056 total energy-change (2. order) : 0.8218459E+00 (-0.4042728E+00) number of electron 325.9999679 magnetization augmentation part 9.6656880 magnetization Broyden mixing: rms(total) = 0.11259E+01 rms(broyden)= 0.11137E+01 rms(prec ) = 0.12397E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9519 2.2490 0.8294 0.8294 1.0029 1.0029 0.3747 0.3747 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22473.93311134 -Hartree energ DENC = -37159.19260773 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.47464840 PAW double counting = 33384.88891652 -32715.10671321 entropy T*S EENTRO = 0.01252265 eigenvalues EBANDS = -2599.62857221 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.73682003 eV energy without entropy = -444.74934269 energy(sigma->0) = -444.74099425 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 1944 total energy-change (2. order) : 0.1835079E+00 (-0.6819789E+00) number of electron 325.9999727 magnetization augmentation part 8.9404954 magnetization Broyden mixing: rms(total) = 0.59113E+00 rms(broyden)= 0.57485E+00 rms(prec ) = 0.62707E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8823 2.3419 1.0003 1.0003 0.7320 0.7320 0.5186 0.3592 0.3737 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22473.93311134 -Hartree energ DENC = -37161.32684464 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.12054217 PAW double counting = 34713.03879748 -34043.56545736 entropy T*S EENTRO = 0.00344345 eigenvalues EBANDS = -2598.63877879 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.55331214 eV energy without entropy = -444.55675559 energy(sigma->0) = -444.55445995 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 1808 total energy-change (2. order) : 0.3741360E+00 (-0.2632180E-01) number of electron 325.9999722 magnetization augmentation part 9.0158025 magnetization Broyden mixing: rms(total) = 0.30082E+00 rms(broyden)= 0.30070E+00 rms(prec ) = 0.33125E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9532 2.3657 1.2937 1.2937 1.0131 0.5757 0.5757 0.7139 0.3736 0.3736 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22473.93311134 -Hartree energ DENC = -37164.94595548 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.05846254 PAW double counting = 34613.25308098 -33943.67879713 entropy T*S EENTRO = -0.02748506 eigenvalues EBANDS = -2594.65346755 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.17917613 eV energy without entropy = -444.15169108 energy(sigma->0) = -444.17001445 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 1928 total energy-change (2. order) : 0.2690596E-01 (-0.6640380E-01) number of electron 325.9999705 magnetization augmentation part 9.2817504 magnetization Broyden mixing: rms(total) = 0.30181E+00 rms(broyden)= 0.29657E+00 rms(prec ) = 0.32376E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0325 2.3700 1.6708 1.6708 0.9706 0.9706 0.8483 0.5360 0.5360 0.3759 0.3759 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22473.93311134 -Hartree energ DENC = -37168.55594818 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.97441535 PAW double counting = 34638.43636661 -33968.77860602 entropy T*S EENTRO = -0.06533432 eigenvalues EBANDS = -2590.97814917 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.15227017 eV energy without entropy = -444.08693586 energy(sigma->0) = -444.13049207 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 2008 total energy-change (2. order) :-0.1323481E-01 (-0.4930393E-02) number of electron 325.9999717 magnetization augmentation part 9.1151230 magnetization Broyden mixing: rms(total) = 0.12452E+00 rms(broyden)= 0.12119E+00 rms(prec ) = 0.13258E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0472 2.5499 1.7488 1.7488 0.9753 0.9753 0.8602 0.8602 0.5243 0.5243 0.3760 0.3760 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22473.93311134 -Hartree energ DENC = -37173.45031606 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.22772669 PAW double counting = 34863.45208798 -34193.89131962 entropy T*S EENTRO = -0.01854584 eigenvalues EBANDS = -2586.30012370 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.16550499 eV energy without entropy = -444.14695914 energy(sigma->0) = -444.15932304 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 1840 total energy-change (2. order) :-0.5858385E-02 (-0.1454372E-02) number of electron 325.9999709 magnetization augmentation part 9.2204357 magnetization Broyden mixing: rms(total) = 0.15348E+00 rms(broyden)= 0.15190E+00 rms(prec ) = 0.16886E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0454 2.3209 2.3209 1.3133 1.3133 1.0719 1.0719 0.5459 0.5459 0.6440 0.6440 0.3766 0.3766 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22473.93311134 -Hartree energ DENC = -37176.90467784 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.30988478 PAW double counting = 34916.74814683 -34247.17978566 entropy T*S EENTRO = -0.05745651 eigenvalues EBANDS = -2582.90246052 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.17136337 eV energy without entropy = -444.11390686 energy(sigma->0) = -444.15221120 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 1832 total energy-change (2. order) : 0.5113579E-02 (-0.5224256E-03) number of electron 325.9999710 magnetization augmentation part 9.2118553 magnetization Broyden mixing: rms(total) = 0.12964E+00 rms(broyden)= 0.12963E+00 rms(prec ) = 0.14338E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0509 2.4057 1.7562 1.7562 1.3046 1.3046 0.9511 0.9511 0.6999 0.6999 0.5396 0.5396 0.3763 0.3763 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22473.93311134 -Hartree energ DENC = -37177.05977471 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.30621479 PAW double counting = 34888.75151814 -34219.17032951 entropy T*S EENTRO = -0.05392009 eigenvalues EBANDS = -2582.75494396 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.16624979 eV energy without entropy = -444.11232970 energy(sigma->0) = -444.14827643 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 2032 total energy-change (2. order) : 0.9976502E-03 (-0.8997751E-03) number of electron 325.9999716 magnetization augmentation part 9.1210832 magnetization Broyden mixing: rms(total) = 0.85250E-01 rms(broyden)= 0.82506E-01 rms(prec ) = 0.90977E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1048 2.6633 2.6633 1.3740 1.3740 1.2892 1.0792 1.0792 0.7845 0.6648 0.6648 0.5390 0.5390 0.3763 0.3763 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22473.93311134 -Hartree energ DENC = -37177.67155847 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.38700407 PAW double counting = 34948.09560252 -34278.54998211 entropy T*S EENTRO = -0.02121047 eigenvalues EBANDS = -2582.22009324 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.16525214 eV energy without entropy = -444.14404168 energy(sigma->0) = -444.15818199 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) :-0.3099280E-02 (-0.2630055E-03) number of electron 325.9999714 magnetization augmentation part 9.1487502 magnetization Broyden mixing: rms(total) = 0.14196E-01 rms(broyden)= 0.13872E-01 rms(prec ) = 0.15446E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1015 2.8396 2.2041 1.5961 1.5961 1.2067 1.2067 0.8941 0.8941 0.8929 0.6811 0.6811 0.5382 0.5382 0.3763 0.3763 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22473.93311134 -Hartree energ DENC = -37178.84112828 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.39657541 PAW double counting = 34942.62187822 -34273.07746801 entropy T*S EENTRO = -0.03266312 eigenvalues EBANDS = -2581.05053119 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.16835142 eV energy without entropy = -444.13568831 energy(sigma->0) = -444.15746372 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1936 total energy-change (2. order) :-0.1752259E-02 (-0.5933904E-04) number of electron 325.9999714 magnetization augmentation part 9.1511398 magnetization Broyden mixing: rms(total) = 0.78356E-02 rms(broyden)= 0.77460E-02 rms(prec ) = 0.88808E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0879 2.8213 2.4007 1.5435 1.5435 1.2660 1.2660 0.9077 0.9077 0.7987 0.7987 0.3763 0.3763 0.5392 0.5392 0.6604 0.6604 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22473.93311134 -Hartree energ DENC = -37179.16217785 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.40118039 PAW double counting = 34947.04957597 -34277.50718944 entropy T*S EENTRO = -0.03369643 eigenvalues EBANDS = -2580.73278186 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.17010368 eV energy without entropy = -444.13640725 energy(sigma->0) = -444.15887154 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1840 total energy-change (2. order) :-0.1370556E-02 (-0.1513571E-04) number of electron 325.9999713 magnetization augmentation part 9.1583859 magnetization Broyden mixing: rms(total) = 0.90048E-02 rms(broyden)= 0.88170E-02 rms(prec ) = 0.10144E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1741 2.9498 2.4811 2.4811 1.4925 1.4925 1.1900 1.1900 0.9281 0.9281 0.8342 0.8342 0.6639 0.6639 0.3763 0.3763 0.5390 0.5390 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22473.93311134 -Hartree energ DENC = -37179.56571799 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.39640297 PAW double counting = 34943.40688197 -34273.86762532 entropy T*S EENTRO = -0.03617205 eigenvalues EBANDS = -2580.32022937 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.17147424 eV energy without entropy = -444.13530219 energy(sigma->0) = -444.15941689 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1848 total energy-change (2. order) :-0.1876193E-02 (-0.3822268E-04) number of electron 325.9999713 magnetization augmentation part 9.1621358 magnetization Broyden mixing: rms(total) = 0.17216E-01 rms(broyden)= 0.17172E-01 rms(prec ) = 0.19084E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2166 3.6222 2.8890 2.5093 1.4209 1.4209 1.1613 1.1613 0.9925 0.9925 0.8980 0.8430 0.8430 0.3763 0.3763 0.5391 0.5391 0.6569 0.6569 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22473.93311134 -Hartree energ DENC = -37180.53356519 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.40834049 PAW double counting = 34943.51592016 -34273.98404254 entropy T*S EENTRO = -0.03741033 eigenvalues EBANDS = -2579.35757858 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.17335043 eV energy without entropy = -444.13594010 energy(sigma->0) = -444.16088032 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1904 total energy-change (2. order) :-0.3433814E-03 (-0.1156668E-04) number of electron 325.9999714 magnetization augmentation part 9.1547825 magnetization Broyden mixing: rms(total) = 0.29335E-02 rms(broyden)= 0.24569E-02 rms(prec ) = 0.26674E-02 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2383 4.3342 2.7768 2.4458 1.4799 1.4799 1.0601 1.0601 1.1140 1.1140 0.9630 0.9630 0.3763 0.3763 0.5391 0.5391 0.7957 0.7957 0.6572 0.6572 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22473.93311134 -Hartree energ DENC = -37180.94626126 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.41704130 PAW double counting = 34946.85373932 -34277.32485968 entropy T*S EENTRO = -0.03446647 eigenvalues EBANDS = -2578.95387257 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.17369381 eV energy without entropy = -444.13922735 energy(sigma->0) = -444.16220499 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1640 total energy-change (2. order) :-0.4380893E-03 (-0.6269053E-05) number of electron 325.9999714 magnetization augmentation part 9.1515636 magnetization Broyden mixing: rms(total) = 0.74098E-02 rms(broyden)= 0.73414E-02 rms(prec ) = 0.80656E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2854 4.8089 2.8274 2.3804 1.3842 1.3842 1.4109 1.4109 1.1213 1.1213 1.2332 0.3763 0.3763 0.5391 0.5391 0.8827 0.8827 0.8575 0.8575 0.6572 0.6572 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22473.93311134 -Hartree energ DENC = -37181.11848972 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.42012376 PAW double counting = 34950.29951563 -34280.77067768 entropy T*S EENTRO = -0.03337485 eigenvalues EBANDS = -2578.78621459 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.17413190 eV energy without entropy = -444.14075705 energy(sigma->0) = -444.16300695 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1464 total energy-change (2. order) :-0.1255870E-03 (-0.3036108E-05) number of electron 325.9999714 magnetization augmentation part 9.1528393 magnetization Broyden mixing: rms(total) = 0.41469E-02 rms(broyden)= 0.41451E-02 rms(prec ) = 0.45445E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3520 5.8141 2.9686 2.3862 2.3862 1.3915 1.3915 1.0944 1.0944 1.1711 1.1711 0.5391 0.5391 0.3763 0.3763 0.9342 0.9342 0.8750 0.8162 0.8162 0.6580 0.6580 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22473.93311134 -Hartree energ DENC = -37181.19850778 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.41712181 PAW double counting = 34949.52459513 -34279.99276918 entropy T*S EENTRO = -0.03392665 eigenvalues EBANDS = -2578.70575637 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.17425749 eV energy without entropy = -444.14033084 energy(sigma->0) = -444.16294861 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1400 total energy-change (2. order) :-0.8765731E-04 (-0.1741759E-05) number of electron 325.9999714 magnetization augmentation part 9.1543341 magnetization Broyden mixing: rms(total) = 0.87677E-03 rms(broyden)= 0.80499E-03 rms(prec ) = 0.89218E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3791 6.4336 2.6121 2.5950 2.5950 1.4075 1.4075 1.0930 1.0930 1.2149 1.2149 1.0836 1.0836 0.5391 0.5391 0.3763 0.3763 0.8580 0.8580 0.8221 0.8221 0.6576 0.6576 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22473.93311134 -Hartree energ DENC = -37181.25304207 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.41509979 PAW double counting = 34947.89856533 -34278.36466940 entropy T*S EENTRO = -0.03446985 eigenvalues EBANDS = -2578.65081450 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.17434515 eV energy without entropy = -444.13987530 energy(sigma->0) = -444.16285520 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 968 total energy-change (2. order) :-0.4278917E-04 (-0.3101464E-06) number of electron 325.9999714 magnetization augmentation part 9.1547433 magnetization Broyden mixing: rms(total) = 0.55832E-03 rms(broyden)= 0.53210E-03 rms(prec ) = 0.58486E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4123 6.8237 2.8264 2.8264 2.4278 1.4948 1.4948 1.4741 1.1302 1.1302 1.2280 1.0569 1.0569 0.5391 0.5391 0.3763 0.3763 0.9291 0.9291 0.8434 0.8330 0.8330 0.6576 0.6576 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22473.93311134 -Hartree energ DENC = -37181.28730754 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.41506522 PAW double counting = 34948.07516389 -34278.54099570 entropy T*S EENTRO = -0.03463167 eigenvalues EBANDS = -2578.61666769 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.17438794 eV energy without entropy = -444.13975626 energy(sigma->0) = -444.16284405 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 1096 total energy-change (2. order) :-0.3425450E-04 (-0.2866821E-06) number of electron 325.9999714 magnetization augmentation part 9.1552074 magnetization Broyden mixing: rms(total) = 0.13395E-02 rms(broyden)= 0.13329E-02 rms(prec ) = 0.14736E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4243 7.2113 2.9240 2.5210 2.2008 2.2008 1.4993 1.4993 1.1226 1.1226 1.1439 1.1439 0.5391 0.5391 0.3763 0.3763 1.0323 1.0323 0.6576 0.6576 0.8867 0.8867 0.9549 0.8274 0.8274 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22473.93311134 -Hartree energ DENC = -37181.30745118 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.41422991 PAW double counting = 34947.40656253 -34277.87200986 entropy T*S EENTRO = -0.03478774 eigenvalues EBANDS = -2578.59595140 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.17442219 eV energy without entropy = -444.13963445 energy(sigma->0) = -444.16282628 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.8845884E-05 (-0.1867527E-06) number of electron 325.9999714 magnetization augmentation part 9.1552074 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22473.93311134 -Hartree energ DENC = -37181.31069262 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.41452391 PAW double counting = 34947.48708263 -34277.95286840 entropy T*S EENTRO = -0.03440509 eigenvalues EBANDS = -2578.59305702 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.17443104 eV energy without entropy = -444.14002594 energy(sigma->0) = -444.16296267 -------------------------------------------------------------------------------------------------------- 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 -89.7288 2 -89.7565 3 -89.7272 4 -89.7273 5 -89.8501 6 -89.8674 7 -89.5906 8 -90.0701 9 -89.5890 10 -90.0645 11 -90.2990 12 -89.6949 13 -89.7320 14 -89.7059 15 -89.7837 16 -89.8467 17 -89.8370 18 -89.7026 19 -90.0614 20 -89.7162 21 -90.0725 22 -89.7245 23 -89.7691 24 -89.7275 25 -89.7296 26 -89.9677 27 -89.8567 28 -89.5617 29 -90.0754 30 -89.5926 31 -90.0625 32 -89.7011 33 -89.7309 34 -89.7015 35 -89.7734 36 -89.7830 37 -89.9272 38 -89.7263 39 -90.0601 40 -89.7307 41 -90.0701 42 -90.1622 43 -76.5125 44 -76.6717 45 -76.8574 46 -76.8590 47 -76.6039 48 -76.4997 49 -76.8584 50 -76.8592 51 -76.3762 52 -76.6393 53 -76.8498 54 -76.8562 55 -76.6471 56 -76.4505 57 -76.8588 58 -76.8531 59 -39.8660 60 -40.1610 61 -40.1938 62 -39.8251 63 -40.3203 64 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-.643E+01 0.163E-02 0.126E-01 0.122E-02 0.117E+03 -.844E+03 -.173E+03 -.121E+03 0.858E+03 0.178E+03 0.401E+01 -.142E+02 -.606E+01 0.135E-01 -.209E-02 -.186E-01 -.179E+03 -.736E+03 0.263E+03 0.185E+03 0.736E+03 -.272E+03 -.622E+01 0.699E+00 0.875E+01 -.126E-01 0.104E-01 0.197E-01 ----------------------------------------------------------------------------------------------- -.650E+02 0.152E+02 0.102E+02 0.114E-12 -.114E-12 0.284E-12 0.650E+02 -.154E+02 -.102E+02 0.517E-02 0.128E+00 -.666E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.50118 7.77775 0.68278 0.003463 0.008146 0.009946 6.50517 9.75446 4.82061 -0.002491 0.021125 -0.008665 0.75371 7.77554 2.09100 0.003194 0.006008 -0.001375 0.75598 9.70483 3.44431 -0.000592 0.014377 0.021501 6.55732 13.70708 4.73238 0.010945 -0.087764 -0.066549 0.79495 13.61554 3.33523 -0.024170 -0.017142 0.012367 6.51284 11.61915 0.70118 0.009073 -0.011289 0.028158 6.47580 5.80865 4.79183 0.001733 -0.007351 -0.005424 0.76489 11.61329 2.09464 -0.017752 -0.019020 -0.032385 0.72743 5.78929 3.40205 0.002301 -0.005042 0.012018 2.54129 16.64068 5.73793 0.168702 0.258934 -0.021863 6.50452 7.79252 6.11824 0.002625 -0.000463 0.012854 6.50679 9.71645 10.17776 0.011134 0.031422 -0.017035 0.75761 7.80534 7.51903 0.004301 0.011862 -0.004204 0.76300 9.78820 8.80349 -0.008578 -0.001639 0.010260 6.51170 13.61569 10.27961 0.047494 0.005298 -0.001659 0.77622 13.73277 8.91993 -0.064884 -0.546889 0.307146 6.51500 11.75320 6.09676 0.001400 -0.014648 -0.004898 6.47568 5.78794 10.21631 0.001660 -0.010661 -0.012088 0.75970 11.78855 7.51483 -0.000258 -0.001597 -0.005261 0.72911 5.80945 8.83115 0.001527 0.004412 -0.001376 2.66980 7.77746 0.68308 -0.005074 -0.004473 0.006679 2.67289 9.76008 4.81984 0.002298 -0.011104 -0.027523 4.58542 7.77678 2.09022 -0.003731 0.012169 0.002246 4.59037 9.70530 3.44464 0.001141 0.037156 0.009530 2.71750 13.67552 4.70073 -0.020470 0.151156 0.100678 4.64451 13.63667 3.34481 0.023538 -0.004493 0.034547 2.68462 11.60936 0.71813 0.006877 -0.045792 0.059086 2.64412 5.80370 4.79025 -0.001669 0.005874 -0.003860 4.60435 11.62467 2.10591 0.028964 -0.006367 -0.052151 4.56018 5.79229 3.40240 -0.002438 -0.012366 0.010685 2.67149 7.79214 6.11492 -0.001258 0.001167 0.009706 2.67821 9.71790 10.18262 -0.007900 0.002291 -0.015870 4.58713 7.79907 7.51647 -0.002863 -0.008369 -0.015474 4.59070 9.77379 8.80131 0.007280 -0.013285 0.021470 2.66987 13.59201 10.30885 0.044220 -0.018743 0.000009 4.57261 13.66459 8.93194 0.060985 0.060402 -0.055436 2.67521 11.75617 6.09963 -0.003647 -0.071335 0.027322 2.64460 5.78699 10.21703 -0.002395 -0.006121 -0.009414 4.59503 11.75920 7.50260 -0.004220 -0.017456 0.011014 4.56012 5.80691 8.83012 -0.004457 -0.005161 0.001682 4.57222 16.68713 8.05444 0.018103 0.021118 0.046417 2.72838 15.02362 5.65575 -0.023894 -0.376305 -0.109486 0.85431 14.93506 2.29433 -0.002653 0.010416 -0.006761 2.55984 4.50411 5.86429 0.005637 0.014919 -0.001782 0.64165 4.47947 2.34055 0.005427 0.004386 0.002336 2.77966 14.90925 0.50621 -0.008588 0.032327 0.043979 0.99348 15.16772 8.16848 -0.248788 0.511330 -0.263646 2.55840 4.48062 0.44514 0.005548 0.002883 -0.002089 0.64420 4.52177 7.74309 0.006111 0.005984 0.005638 6.54042 15.03863 5.70516 0.047825 0.116848 0.056836 4.70659 14.94388 2.29279 0.014077 0.005222 0.010906 6.39004 4.51059 5.86729 0.004308 0.001490 -0.003056 4.47557 4.48349 2.33997 0.004437 -0.001583 0.001884 6.60235 14.93205 0.48530 0.026007 0.031359 -0.009773 4.55951 15.05546 8.05598 -0.033438 -0.261762 0.068468 6.39088 4.48162 0.44425 0.003214 0.001279 -0.000456 4.47488 4.51645 7.74565 0.006258 0.001846 0.003403 0.09044 15.02697 1.63889 -0.011001 0.003264 0.003901 7.15085 4.42662 6.51907 0.000438 -0.000364 0.000119 1.40057 4.39074 1.68889 -0.000729 -0.001197 0.000362 2.01205 15.03484 1.14934 -0.002933 0.010732 0.009145 0.24079 15.75919 7.95676 0.090301 -0.029040 0.031180 7.14941 4.39331 1.09663 -0.000978 -0.001722 0.000020 1.40627 4.43290 7.09323 -0.001715 -0.000001 0.001850 7.21867 15.74835 5.63948 -0.098220 -0.036215 -0.030398 3.93329 15.04029 1.64932 -0.014797 0.012571 -0.005707 3.31999 4.41857 6.51643 -0.000442 0.003930 -0.000937 5.23399 4.39495 1.68775 0.000506 -0.002527 -0.001120 5.83903 15.04694 1.13792 -0.021801 -0.001940 0.002961 3.31722 4.39319 1.09706 0.000805 -0.002371 0.001932 5.23624 4.43038 7.09463 0.000943 -0.000591 -0.000180 3.38165 18.40303 7.04121 0.125164 -0.846296 -0.153234 3.46761 17.30509 6.96621 -0.380481 0.434531 -0.025818 6.10736 17.09576 7.80799 0.162956 0.002124 -0.080392 2.77447 17.21521 4.26422 0.105846 -0.017283 0.084944 4.29457 17.22412 9.53218 -0.042665 -0.013952 0.143433 0.95766 16.92449 5.94881 -0.118473 -0.038365 -0.015093 3.45724 19.84627 6.97684 0.182575 0.299442 -0.275963 4.42972 19.41745 5.57667 -0.070900 0.420286 0.119778 ----------------------------------------------------------------------------------- total drift: 0.022527 0.006105 0.001017 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -444.1744310366 eV energy without entropy= -444.1400259444 energy(sigma->0) = -444.16296267 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.724 0.925 0.061 1.709 3 0.724 0.925 0.057 1.706 4 0.723 0.931 0.062 1.716 5 0.705 0.925 0.167 1.796 6 0.710 0.927 0.152 1.788 7 0.726 0.935 0.059 1.720 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 0.954 0.482 2.065 12 0.725 0.926 0.057 1.708 13 0.723 0.930 0.062 1.715 14 0.725 0.923 0.057 1.705 15 0.724 0.919 0.060 1.703 16 0.711 0.924 0.151 1.786 17 0.706 0.931 0.173 1.810 18 0.726 0.919 0.055 1.700 19 0.706 0.917 0.149 1.772 20 0.727 0.914 0.054 1.695 21 0.706 0.915 0.148 1.769 22 0.724 0.925 0.057 1.706 23 0.723 0.924 0.060 1.707 24 0.724 0.925 0.057 1.707 25 0.723 0.930 0.062 1.715 26 0.704 0.917 0.167 1.788 27 0.710 0.923 0.152 1.786 28 0.726 0.942 0.060 1.727 29 0.706 0.914 0.148 1.768 30 0.726 0.935 0.058 1.719 31 0.706 0.917 0.148 1.771 32 0.725 0.925 0.057 1.707 33 0.723 0.930 0.062 1.715 34 0.725 0.925 0.057 1.707 35 0.723 0.923 0.060 1.707 36 0.711 0.933 0.154 1.798 37 0.704 0.920 0.170 1.795 38 0.725 0.920 0.056 1.701 39 0.706 0.917 0.149 1.772 40 0.725 0.919 0.055 1.699 41 0.706 0.915 0.148 1.770 42 0.630 0.965 0.494 2.089 43 1.236 2.974 0.005 4.216 44 1.247 2.935 0.009 4.192 45 1.247 2.932 0.009 4.188 46 1.247 2.931 0.009 4.188 47 1.247 2.937 0.009 4.193 48 1.246 2.946 0.010 4.203 49 1.247 2.931 0.009 4.188 50 1.247 2.932 0.009 4.188 51 1.244 2.944 0.010 4.198 52 1.247 2.936 0.009 4.193 53 1.247 2.932 0.009 4.188 54 1.247 2.932 0.009 4.188 55 1.247 2.936 0.009 4.192 56 1.236 2.978 0.005 4.219 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 0.146 0.006 0.000 0.152 64 0.139 0.006 0.000 0.145 65 0.139 0.006 0.000 0.145 66 0.144 0.006 0.000 0.150 67 0.136 0.006 0.000 0.143 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 0.128 0.004 0.000 0.133 74 0.962 2.255 0.007 3.224 75 1.472 3.755 0.005 5.232 76 1.474 3.749 0.006 5.229 77 1.474 3.753 0.006 5.232 78 1.471 3.758 0.005 5.233 79 1.499 3.576 0.003 5.078 80 1.503 3.547 0.002 5.052 -------------------------------------------------- tot 61.82 110.40 5.03 177.24 total amount of memory used by VASP MPI-rank0 810222. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9207. kBytes fftplans : 75476. kBytes grid : 187729. kBytes one-center: 245. kBytes wavefun : 507565. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 774.127 User time (sec): 772.327 System time (sec): 1.800 Elapsed time (sec): 774.159 Maximum memory used (kb): 1582892. Average memory used (kb): N/A Minor page faults: 180943 Major page faults: 0 Voluntary context switches: 8036