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 16:17:48 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 0.849 0.307 0.063- 13 2.36 3 2.37 24 2.37 19 2.38 2 0.849 0.385 0.444- 25 2.35 4 2.35 12 2.36 18 2.38 3 0.099 0.307 0.192- 4 2.36 1 2.37 22 2.37 10 2.38 4 0.099 0.383 0.318- 9 2.35 2 2.35 23 2.35 3 2.36 5 0.856 0.541 0.436- 51 1.68 27 2.35 6 2.35 18 2.38 6 0.103 0.537 0.308- 44 1.69 26 2.35 5 2.35 9 2.36 7 0.849 0.459 0.066- 13 2.34 30 2.35 9 2.36 16 2.37 8 0.845 0.229 0.442- 53 1.69 10 2.36 31 2.36 12 2.39 9 0.100 0.458 0.192- 4 2.35 28 2.35 7 2.36 6 2.36 10 0.095 0.229 0.314- 46 1.69 8 2.36 29 2.36 3 2.38 11 0.326 0.656 0.520- 76 1.59 43 1.60 78 1.61 74 1.76 12 0.849 0.308 0.565- 2 2.36 34 2.37 14 2.37 8 2.39 13 0.849 0.384 0.939- 7 2.34 35 2.35 15 2.35 1 2.36 14 0.099 0.308 0.693- 12 2.37 32 2.37 15 2.37 21 2.39 15 0.100 0.387 0.813- 13 2.35 33 2.35 14 2.37 20 2.40 16 0.849 0.538 0.948- 55 1.69 17 2.35 37 2.36 7 2.37 17 0.101 0.542 0.824- 48 1.69 36 2.34 16 2.35 20 2.40 18 0.850 0.464 0.563- 20 2.37 40 2.37 2 2.38 5 2.38 19 0.845 0.229 0.942- 57 1.69 21 2.36 41 2.36 1 2.38 20 0.099 0.466 0.692- 18 2.37 38 2.37 15 2.40 17 2.40 21 0.095 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.39 22 0.349 0.307 0.063- 33 2.36 24 2.37 3 2.37 39 2.38 23 0.349 0.385 0.443- 25 2.35 4 2.35 32 2.36 38 2.38 24 0.599 0.307 0.192- 25 2.36 22 2.37 1 2.37 31 2.38 25 0.600 0.383 0.319- 2 2.35 30 2.35 23 2.35 24 2.36 26 0.354 0.539 0.432- 43 1.68 27 2.34 6 2.35 38 2.38 27 0.606 0.539 0.310- 52 1.69 26 2.34 5 2.35 30 2.37 28 0.351 0.459 0.068- 33 2.35 36 2.35 9 2.35 30 2.35 29 0.345 0.229 0.442- 45 1.69 31 2.36 10 2.36 32 2.39 30 0.601 0.459 0.194- 25 2.35 28 2.35 7 2.35 27 2.37 31 0.595 0.229 0.314- 54 1.69 29 2.36 8 2.36 24 2.38 32 0.349 0.308 0.565- 23 2.36 34 2.37 14 2.37 29 2.39 33 0.350 0.384 0.939- 28 2.35 35 2.35 15 2.35 22 2.36 34 0.599 0.308 0.693- 35 2.37 12 2.37 32 2.37 41 2.39 35 0.599 0.386 0.813- 13 2.35 33 2.35 34 2.37 40 2.39 36 0.348 0.537 0.951- 47 1.69 17 2.34 37 2.35 28 2.35 37 0.596 0.540 0.824- 56 1.68 36 2.35 16 2.36 40 2.39 38 0.350 0.464 0.564- 40 2.37 20 2.37 26 2.38 23 2.38 39 0.345 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38 40 0.600 0.465 0.691- 38 2.37 18 2.37 35 2.39 37 2.39 41 0.595 0.229 0.815- 58 1.69 19 2.36 39 2.36 34 2.39 42 0.607 0.659 0.738- 77 1.59 75 1.59 56 1.61 74 1.79 43 0.355 0.593 0.519- 11 1.60 26 1.68 44 0.112 0.590 0.212- 59 1.01 6 1.69 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 0.046- 62 1.01 36 1.69 48 0.137 0.601 0.760- 63 0.98 17 1.69 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 0.529- 66 0.98 5 1.68 52 0.614 0.591 0.212- 67 1.01 27 1.69 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 0.044- 70 1.01 16 1.69 56 0.591 0.596 0.742- 42 1.61 37 1.68 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 0.174 0.156- 46 1.00 62 0.263 0.593 0.106- 47 1.01 63 0.041 0.622 0.726- 48 0.98 64 0.933 0.174 0.101- 57 1.00 65 0.184 0.175 0.654- 50 1.01 66 0.944 0.621 0.521- 51 0.98 67 0.513 0.594 0.152- 52 1.01 68 0.433 0.175 0.601- 45 1.01 69 0.683 0.174 0.156- 54 1.00 70 0.762 0.594 0.105- 55 1.01 71 0.433 0.174 0.101- 49 1.00 72 0.683 0.175 0.655- 58 1.01 73 0.431 0.752 0.656- 79 0.97 74 0.482 0.687 0.615- 80 1.44 11 1.76 42 1.79 75 0.805 0.678 0.720- 42 1.59 76 0.342 0.678 0.384- 11 1.59 77 0.548 0.682 0.869- 42 1.59 78 0.130 0.670 0.563- 11 1.61 79 0.419 0.789 0.677- 73 0.97 80 0.585 0.718 0.530- 74 1.44 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) 0.848590830 0.307327230 0.063432840 0.849175790 0.385151230 0.443933900 0.098562730 0.307148260 0.192375030 0.098647920 0.383331260 0.318234640 0.855713900 0.540870150 0.436083720 0.103235090 0.537450290 0.307798200 0.848683600 0.458646950 0.065969320 0.845126880 0.229491920 0.441975450 0.099520280 0.458494200 0.191587250 0.094955460 0.228729030 0.314098000 0.326280030 0.656023980 0.520124390 0.849017880 0.307804590 0.565158600 0.849212230 0.383862850 0.938511240 0.098840810 0.308397080 0.693476230 0.099656890 0.386628050 0.813472230 0.849429750 0.537552260 0.947812370 0.100751170 0.541573410 0.824488030 0.850426260 0.463987820 0.562764000 0.845117770 0.228704400 0.942477590 0.099083340 0.465679770 0.692105460 0.095211830 0.229619490 0.815116390 0.348717030 0.307326040 0.063490210 0.349156670 0.385079560 0.443333550 0.598672480 0.307389910 0.192443490 0.599662010 0.383400830 0.318661880 0.354431930 0.538830480 0.432012640 0.606496150 0.538759030 0.309668920 0.351186610 0.458528520 0.067615080 0.345020650 0.229286820 0.441789660 0.600765940 0.459212820 0.194202480 0.595118660 0.228978530 0.314139070 0.348514740 0.307643420 0.564978620 0.349857420 0.384025660 0.939111550 0.598736390 0.308086470 0.692907670 0.599403670 0.386084410 0.812969640 0.347748200 0.536650260 0.950587500 0.596133310 0.539811690 0.824034370 0.349666190 0.463767880 0.563909560 0.345143070 0.228695380 0.942620540 0.600479240 0.464565420 0.691192010 0.595060120 0.229431240 0.815020850 0.607458430 0.659475730 0.737908330 0.355091230 0.593423480 0.519429880 0.111789790 0.590013860 0.211714960 0.334106920 0.177868840 0.540928190 0.083806130 0.176947450 0.216000540 0.363462160 0.589079630 0.046284680 0.137215050 0.601213710 0.760297920 0.333934770 0.177036040 0.041036150 0.084144080 0.178769390 0.714443830 0.853196770 0.593824140 0.529189630 0.613788020 0.590657380 0.212129930 0.833930450 0.178146310 0.541286270 0.584138590 0.177218830 0.215964950 0.861762200 0.589892120 0.044186140 0.591001620 0.596201900 0.742426890 0.834049800 0.177073700 0.040949030 0.583984400 0.178463610 0.714668770 0.012274770 0.593333130 0.150816880 0.933223830 0.174990010 0.601511770 0.182873920 0.173574050 0.155810400 0.262892350 0.593455870 0.105623480 0.040668540 0.622144270 0.726439510 0.933056230 0.173689880 0.101203810 0.183631560 0.175343450 0.654453320 0.943650470 0.621007960 0.521321270 0.513439590 0.593655020 0.151579330 0.433282580 0.174632700 0.601195490 0.683121960 0.173804670 0.155713490 0.762359780 0.593798960 0.104938640 0.432994710 0.173708920 0.101247740 0.683400860 0.175185360 0.654557990 0.431256170 0.752337800 0.656272570 0.481692210 0.687374910 0.614523650 0.804691340 0.677841740 0.719504740 0.342239400 0.678314220 0.383816260 0.548125260 0.681824750 0.868615490 0.130449250 0.669769840 0.562915400 0.419456280 0.789265730 0.677496770 0.585190240 0.718046380 0.530163080 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) 0.84859083 0.30732723 0.06343284 0.84917579 0.38515123 0.44393390 0.09856273 0.30714826 0.19237503 0.09864792 0.38333126 0.31823464 0.85571390 0.54087015 0.43608372 0.10323509 0.53745029 0.30779820 0.84868360 0.45864695 0.06596932 0.84512688 0.22949192 0.44197545 0.09952028 0.45849420 0.19158725 0.09495546 0.22872903 0.31409800 0.32628003 0.65602398 0.52012439 0.84901788 0.30780459 0.56515860 0.84921223 0.38386285 0.93851124 0.09884081 0.30839708 0.69347623 0.09965689 0.38662805 0.81347223 0.84942975 0.53755226 0.94781237 0.10075117 0.54157341 0.82448803 0.85042626 0.46398782 0.56276400 0.84511777 0.22870440 0.94247759 0.09908334 0.46567977 0.69210546 0.09521183 0.22961949 0.81511639 0.34871703 0.30732604 0.06349021 0.34915667 0.38507956 0.44333355 0.59867248 0.30738991 0.19244349 0.59966201 0.38340083 0.31866188 0.35443193 0.53883048 0.43201264 0.60649615 0.53875903 0.30966892 0.35118661 0.45852852 0.06761508 0.34502065 0.22928682 0.44178966 0.60076594 0.45921282 0.19420248 0.59511866 0.22897853 0.31413907 0.34851474 0.30764342 0.56497862 0.34985742 0.38402566 0.93911155 0.59873639 0.30808647 0.69290767 0.59940367 0.38608441 0.81296964 0.34774820 0.53665026 0.95058750 0.59613331 0.53981169 0.82403437 0.34966619 0.46376788 0.56390956 0.34514307 0.22869538 0.94262054 0.60047924 0.46456542 0.69119201 0.59506012 0.22943124 0.81502085 0.60745843 0.65947573 0.73790833 0.35509123 0.59342348 0.51942988 0.11178979 0.59001386 0.21171496 0.33410692 0.17786884 0.54092819 0.08380613 0.17694745 0.21600054 0.36346216 0.58907963 0.04628468 0.13721505 0.60121371 0.76029792 0.33393477 0.17703604 0.04103615 0.08414408 0.17876939 0.71444383 0.85319677 0.59382414 0.52918963 0.61378802 0.59065738 0.21212993 0.83393045 0.17814631 0.54128627 0.58413859 0.17721883 0.21596495 0.86176220 0.58989212 0.04418614 0.59100162 0.59620190 0.74242689 0.83404980 0.17707370 0.04094903 0.58398440 0.17846361 0.71466877 0.01227477 0.59333313 0.15081688 0.93322383 0.17499001 0.60151177 0.18287392 0.17357405 0.15581040 0.26289235 0.59345587 0.10562348 0.04066854 0.62214427 0.72643951 0.93305623 0.17368988 0.10120381 0.18363156 0.17534345 0.65445332 0.94365047 0.62100796 0.52132127 0.51343959 0.59365502 0.15157933 0.43328258 0.17463270 0.60119549 0.68312196 0.17380467 0.15571349 0.76235978 0.59379896 0.10493864 0.43299471 0.17370892 0.10124774 0.68340086 0.17518536 0.65455799 0.43125617 0.75233780 0.65627257 0.48169221 0.68737491 0.61452365 0.80469134 0.67784174 0.71950474 0.34223940 0.67831422 0.38381626 0.54812526 0.68182475 0.86861549 0.13044925 0.66976984 0.56291540 0.41945628 0.78926573 0.67749677 0.58519024 0.71804638 0.53016308 position of ions in cartesian coordinates (Angst): 6.50283639 7.78343089 0.68743818 6.50731900 9.75441708 4.81102710 0.75529606 7.77889826 2.08481822 0.75594888 9.70832416 3.44879153 6.55742119 13.69818559 4.72595266 0.79110082 13.61157353 3.33568912 6.50354730 11.61578439 0.71492667 6.47629179 5.81215826 4.78980287 0.76263386 11.61191581 2.07628084 0.72765319 5.79283716 3.40396169 2.50031650 16.61459452 5.63672325 6.50610892 7.79552061 6.12477069 6.50759824 9.72178731 10.17089032 0.75742701 7.81052613 7.51538221 0.76368071 9.79181932 8.81581006 6.50926512 13.61415605 10.27168908 0.77206629 13.71599650 8.93519115 6.51690147 11.75104833 6.09881979 6.47622198 5.79221338 10.21387469 0.75928554 11.79389899 7.50052682 0.72961777 5.81538913 8.83362825 2.67225347 7.78340075 0.68805991 2.67562248 9.75260195 4.80452095 4.58768708 7.78501834 2.08556014 4.59526995 9.71008610 3.45342165 2.71604732 13.64652850 4.68183330 4.64764065 13.64471895 3.35596260 2.69117811 11.61278500 0.73276220 2.64392774 5.80696386 4.78778941 4.60372947 11.63011572 2.10462277 4.56045380 5.79915605 3.40440678 2.67070330 7.79143878 6.12282020 2.68099240 9.72591067 10.17739604 4.58817683 7.80265956 7.50922058 4.59329026 9.77805098 8.81036336 2.66482923 13.59131181 10.30176389 4.56822917 13.67137882 8.93027472 2.67952698 11.74547808 6.11123452 2.64486586 5.79198493 10.21542387 4.60153246 11.76567674 7.49062752 4.56000521 5.81062147 8.83259286 4.65501469 16.70201423 7.99690443 2.72109960 15.02916174 5.62919666 0.85665634 14.94280902 2.29441007 2.56029474 4.50474182 5.86217944 0.64221475 4.48140651 2.34085401 2.78524688 14.91914853 0.50159911 1.05149265 15.22645866 8.23954624 2.55897554 4.48365016 0.44471943 0.64480450 4.52754933 7.74261354 6.53813217 15.03930893 5.73496561 4.70351898 14.95910694 2.29890721 6.39049243 4.51176908 5.86606004 4.47631243 4.48827953 2.34046831 6.60376991 14.93972581 0.47885669 4.52890451 15.09952856 8.04587324 6.39140702 4.48460394 0.44377528 4.47513086 4.51980508 7.74505127 0.09406279 15.02687352 1.63444174 7.15138753 4.43183199 6.51873944 1.40138114 4.39597111 1.68855782 2.01457037 15.02998205 1.14466911 0.31164709 15.75655021 7.87261384 7.15010320 4.39890464 1.09677200 1.40718701 4.44078328 7.09248079 7.23128792 15.72777180 5.64969415 3.93453892 15.03502577 1.64270461 3.32028774 4.42278269 6.51531184 5.23483189 4.40181183 1.68750758 5.84203923 15.03867122 1.13724733 3.31808176 4.39938685 1.09724808 5.23696913 4.43677946 7.09361512 3.30475916 19.05385759 7.11219647 3.69125557 17.40859445 6.65975257 6.16643021 17.16715548 7.79745994 2.62261475 17.17912160 4.15951660 4.20033868 17.26802998 9.41341191 0.99964565 16.96272492 6.10046055 3.21433542 19.98910173 7.34220865 4.48437133 18.18538623 5.74551514 -------------------------------------------------------------------------------------------------------- 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 810232. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9217. 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 2363 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) : 0.2100846E+04 (-0.1160348E+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 = 23137.03415141 -Hartree energ DENC = -37314.65590575 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.36896221 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.01263020 eigenvalues EBANDS = -531.97574233 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2100.84618823 eV energy without entropy = 2100.85881843 energy(sigma->0) = 2100.85039830 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2160 total energy-change (2. order) :-0.2242154E+04 (-0.2152625E+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 = 23137.03415141 -Hartree energ DENC = -37314.65590575 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.36896221 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00361013 eigenvalues EBANDS = -2774.14577301 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -141.30760212 eV energy without entropy = -141.31121225 energy(sigma->0) = -141.30880549 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1896 total energy-change (2. order) :-0.3213531E+03 (-0.3182419E+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 = 23137.03415141 -Hartree energ DENC = -37314.65590575 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.36896221 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00324889 eigenvalues EBANDS = -3095.49853042 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -462.66072077 eV energy without entropy = -462.66396966 energy(sigma->0) = -462.66180373 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1944 total energy-change (2. order) :-0.1213023E+02 (-0.1206863E+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 = 23137.03415141 -Hartree energ DENC = -37314.65590575 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.36896221 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00353209 eigenvalues EBANDS = -3107.62903955 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -474.79094671 eV energy without entropy = -474.79447879 energy(sigma->0) = -474.79212407 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2136 total energy-change (2. order) :-0.4629047E+00 (-0.4624425E+00) number of electron 326.0000026 magnetization augmentation part 11.8333430 magnetization Broyden mixing: rms(total) = 0.42088E+01 rms(broyden)= 0.42048E+01 rms(prec ) = 0.43632E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23137.03415141 -Hartree energ DENC = -37314.65590575 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.36896221 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00353520 eigenvalues EBANDS = -3108.09194736 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -475.25385140 eV energy without entropy = -475.25738660 energy(sigma->0) = -475.25502980 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.2931679E+02 (-0.1256978E+02) number of electron 326.0000030 magnetization augmentation part 9.4966296 magnetization Broyden mixing: rms(total) = 0.24807E+01 rms(broyden)= 0.24798E+01 rms(prec ) = 0.25074E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0696 1.0696 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23137.03415141 -Hartree energ DENC = -37707.74556170 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.19595905 PAW double counting = 19878.75418085 -19209.28732332 entropy T*S EENTRO = 0.00391744 eigenvalues EBANDS = -2704.77426121 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.93706328 eV energy without entropy = -445.94098072 energy(sigma->0) = -445.93836909 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1752 total energy-change (2. order) :-0.1610593E+00 (-0.1602393E+01) number of electron 326.0000032 magnetization augmentation part 8.9320237 magnetization Broyden mixing: rms(total) = 0.10496E+01 rms(broyden)= 0.10494E+01 rms(prec ) = 0.10747E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1943 1.1943 1.1943 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23137.03415141 -Hartree energ DENC = -37776.27694689 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.04905263 PAW double counting = 28211.75536101 -27542.33249697 entropy T*S EENTRO = 0.00331758 eigenvalues EBANDS = -2642.21243558 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.09812259 eV energy without entropy = -446.10144018 energy(sigma->0) = -446.09922846 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 2096 total energy-change (2. order) : 0.5026509E+00 (-0.1849382E+00) number of electron 326.0000031 magnetization augmentation part 9.1627587 magnetization Broyden mixing: rms(total) = 0.45087E+00 rms(broyden)= 0.45083E+00 rms(prec ) = 0.46441E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4753 1.0384 1.0384 2.3492 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23137.03415141 -Hartree energ DENC = -37790.50851450 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.90115403 PAW double counting = 31493.09542305 -30823.41278585 entropy T*S EENTRO = 0.00318134 eigenvalues EBANDS = -2629.58995536 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.59547167 eV energy without entropy = -445.59865301 energy(sigma->0) = -445.59653211 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 1936 total energy-change (2. order) : 0.5257923E-01 (-0.5241338E-01) number of electron 326.0000031 magnetization augmentation part 9.2170282 magnetization Broyden mixing: rms(total) = 0.84079E-01 rms(broyden)= 0.84052E-01 rms(prec ) = 0.89319E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4406 2.5067 1.0927 1.0927 1.0706 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23137.03415141 -Hartree energ DENC = -37839.08130700 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.11203004 PAW double counting = 34568.45026467 -33899.01483187 entropy T*S EENTRO = 0.00320300 eigenvalues EBANDS = -2584.92827689 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.54289243 eV energy without entropy = -445.54609543 energy(sigma->0) = -445.54396010 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 1976 total energy-change (2. order) :-0.9076354E-02 (-0.1325766E-01) number of electron 326.0000032 magnetization augmentation part 9.1742226 magnetization Broyden mixing: rms(total) = 0.50813E-01 rms(broyden)= 0.50771E-01 rms(prec ) = 0.54334E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4514 2.3877 1.7064 1.0033 1.0797 1.0797 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23137.03415141 -Hartree energ DENC = -37850.15250255 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.85128078 PAW double counting = 34940.51388662 -34271.03115141 entropy T*S EENTRO = 0.00319487 eigenvalues EBANDS = -2574.65270271 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.55196879 eV energy without entropy = -445.55516365 energy(sigma->0) = -445.55303374 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 2104 total energy-change (2. order) :-0.3966297E-02 (-0.2245395E-02) number of electron 326.0000031 magnetization augmentation part 9.1901220 magnetization Broyden mixing: rms(total) = 0.19043E-01 rms(broyden)= 0.19026E-01 rms(prec ) = 0.22553E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4474 2.5553 1.8832 1.1322 1.0130 1.0504 1.0504 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23137.03415141 -Hartree energ DENC = -37849.11046034 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.69965309 PAW double counting = 34782.61841219 -34113.01698261 entropy T*S EENTRO = 0.00318215 eigenvalues EBANDS = -2575.66576518 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.55593508 eV energy without entropy = -445.55911724 energy(sigma->0) = -445.55699580 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 1848 total energy-change (2. order) :-0.2429916E-02 (-0.6021523E-03) number of electron 326.0000031 magnetization augmentation part 9.1915792 magnetization Broyden mixing: rms(total) = 0.10963E-01 rms(broyden)= 0.10959E-01 rms(prec ) = 0.14042E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4994 2.7818 2.4412 0.9435 1.1102 1.1102 1.0545 1.0545 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23137.03415141 -Hartree energ DENC = -37852.41511891 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.89017108 PAW double counting = 34797.66065762 -34128.06556296 entropy T*S EENTRO = 0.00318145 eigenvalues EBANDS = -2572.54771889 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.55836500 eV energy without entropy = -445.56154645 energy(sigma->0) = -445.55942548 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 1960 total energy-change (2. order) :-0.2405899E-02 (-0.3013351E-03) number of electron 326.0000031 magnetization augmentation part 9.1860595 magnetization Broyden mixing: rms(total) = 0.64663E-02 rms(broyden)= 0.64597E-02 rms(prec ) = 0.86771E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4146 2.6887 2.2837 1.0634 1.0634 1.1002 1.1002 1.0085 1.0085 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23137.03415141 -Hartree energ DENC = -37854.51852827 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.97984462 PAW double counting = 34777.68422864 -34108.07774166 entropy T*S EENTRO = 0.00317721 eigenvalues EBANDS = -2570.54777705 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.56077090 eV energy without entropy = -445.56394811 energy(sigma->0) = -445.56182997 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 1960 total energy-change (2. order) :-0.8657929E-03 (-0.5873671E-04) number of electron 326.0000031 magnetization augmentation part 9.1889851 magnetization Broyden mixing: rms(total) = 0.46279E-02 rms(broyden)= 0.46259E-02 rms(prec ) = 0.69245E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4047 2.7896 2.1714 1.7078 1.1080 1.1080 1.0147 1.0147 0.9656 0.7623 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23137.03415141 -Hartree energ DENC = -37854.46748765 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.97319842 PAW double counting = 34771.27335331 -34101.66918428 entropy T*S EENTRO = 0.00317733 eigenvalues EBANDS = -2570.59071944 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.56163669 eV energy without entropy = -445.56481402 energy(sigma->0) = -445.56269580 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 1880 total energy-change (2. order) :-0.1965725E-02 (-0.4364190E-04) number of electron 326.0000031 magnetization augmentation part 9.1884368 magnetization Broyden mixing: rms(total) = 0.28589E-02 rms(broyden)= 0.28565E-02 rms(prec ) = 0.45933E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4982 3.3709 2.3643 2.3336 1.0075 1.0075 1.0632 1.0632 1.1239 0.8629 0.7846 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23137.03415141 -Hartree energ DENC = -37855.22593052 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.00528936 PAW double counting = 34763.70682680 -34094.11371490 entropy T*S EENTRO = 0.00317702 eigenvalues EBANDS = -2569.85527580 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.56360242 eV energy without entropy = -445.56677944 energy(sigma->0) = -445.56466142 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) :-0.2194649E-02 (-0.3490775E-04) number of electron 326.0000031 magnetization augmentation part 9.1891618 magnetization Broyden mixing: rms(total) = 0.27356E-02 rms(broyden)= 0.27343E-02 rms(prec ) = 0.34167E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5359 3.8647 2.5825 2.3217 0.9978 0.9978 1.0532 1.0532 1.1181 1.1181 0.8942 0.8942 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23137.03415141 -Hartree energ DENC = -37855.61398058 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.01197035 PAW double counting = 34753.69634000 -34084.10287061 entropy T*S EENTRO = 0.00317596 eigenvalues EBANDS = -2569.47645780 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.56579707 eV energy without entropy = -445.56897303 energy(sigma->0) = -445.56685572 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) :-0.1060244E-02 (-0.2701315E-04) number of electron 326.0000031 magnetization augmentation part 9.1905891 magnetization Broyden mixing: rms(total) = 0.18812E-02 rms(broyden)= 0.18792E-02 rms(prec ) = 0.22675E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5356 4.1332 2.5857 2.3884 1.2280 1.2280 1.0417 1.0417 1.0095 1.0172 1.0172 0.8683 0.8683 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23137.03415141 -Hartree energ DENC = -37855.57900005 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.00887648 PAW double counting = 34757.20464597 -34087.60835636 entropy T*S EENTRO = 0.00317594 eigenvalues EBANDS = -2569.51222490 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.56685731 eV energy without entropy = -445.57003325 energy(sigma->0) = -445.56791595 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 1848 total energy-change (2. order) :-0.5090495E-03 (-0.1048980E-04) number of electron 326.0000031 magnetization augmentation part 9.1902244 magnetization Broyden mixing: rms(total) = 0.17494E-02 rms(broyden)= 0.17480E-02 rms(prec ) = 0.19761E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6297 5.0576 2.7680 2.3473 2.0137 1.0140 1.0140 1.0235 1.0235 1.0533 1.0533 1.0289 0.8948 0.8948 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23137.03415141 -Hartree energ DENC = -37855.51540698 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.01020731 PAW double counting = 34765.46400284 -34095.86819776 entropy T*S EENTRO = 0.00317598 eigenvalues EBANDS = -2569.57717336 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.56736636 eV energy without entropy = -445.57054233 energy(sigma->0) = -445.56842502 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1552 total energy-change (2. order) :-0.3121058E-03 (-0.4138356E-05) number of electron 326.0000031 magnetization augmentation part 9.1900029 magnetization Broyden mixing: rms(total) = 0.12035E-02 rms(broyden)= 0.12031E-02 rms(prec ) = 0.13343E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7035 6.1470 3.0329 2.4408 2.2798 1.0738 1.0738 0.9581 0.9581 1.0338 1.0338 0.9236 0.9236 0.9853 0.9853 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23137.03415141 -Hartree energ DENC = -37855.40699831 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.00825660 PAW double counting = 34769.24361840 -34099.64806868 entropy T*S EENTRO = 0.00317619 eigenvalues EBANDS = -2569.68368828 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.56767846 eV energy without entropy = -445.57085465 energy(sigma->0) = -445.56873719 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1752 total energy-change (2. order) :-0.1135876E-03 (-0.4027350E-05) number of electron 326.0000031 magnetization augmentation part 9.1898444 magnetization Broyden mixing: rms(total) = 0.65591E-03 rms(broyden)= 0.65494E-03 rms(prec ) = 0.73393E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6634 6.3322 3.0726 2.4149 2.3092 1.0389 1.0389 0.9874 0.9874 1.0947 1.0947 1.0062 1.0062 0.9215 0.9215 0.7241 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23137.03415141 -Hartree energ DENC = -37855.29402005 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.00642862 PAW double counting = 34770.20941526 -34100.61391590 entropy T*S EENTRO = 0.00317634 eigenvalues EBANDS = -2569.79490194 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.56779205 eV energy without entropy = -445.57096839 energy(sigma->0) = -445.56885083 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1056 total energy-change (2. order) :-0.3540931E-04 (-0.6613650E-06) number of electron 326.0000031 magnetization augmentation part 9.1897871 magnetization Broyden mixing: rms(total) = 0.43188E-03 rms(broyden)= 0.43171E-03 rms(prec ) = 0.50339E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6908 6.8474 3.0711 2.4049 2.4049 1.0401 1.0401 1.2637 1.2637 0.9475 0.9475 1.0421 1.0421 0.9992 0.9032 0.9174 0.9174 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23137.03415141 -Hartree energ DENC = -37855.23456900 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.00552005 PAW double counting = 34769.33058347 -34099.73452194 entropy T*S EENTRO = 0.00317630 eigenvalues EBANDS = -2569.85404196 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.56782746 eV energy without entropy = -445.57100377 energy(sigma->0) = -445.56888623 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1136 total energy-change (2. order) :-0.3987522E-04 (-0.3840306E-06) number of electron 326.0000031 magnetization augmentation part 9.1898293 magnetization Broyden mixing: rms(total) = 0.28973E-03 rms(broyden)= 0.28961E-03 rms(prec ) = 0.34759E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7065 7.1471 3.1168 2.4812 2.4812 1.8942 1.0107 1.0107 1.0078 1.0078 1.0808 1.0808 0.9666 0.9666 1.0372 1.0372 0.8421 0.8421 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23137.03415141 -Hartree energ DENC = -37855.16390227 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.00497773 PAW double counting = 34767.90612815 -34098.30963124 entropy T*S EENTRO = 0.00317627 eigenvalues EBANDS = -2569.92464160 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.56786734 eV energy without entropy = -445.57104360 energy(sigma->0) = -445.56892609 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1112 total energy-change (2. order) :-0.3269359E-04 (-0.2064032E-06) number of electron 326.0000031 magnetization augmentation part 9.1897876 magnetization Broyden mixing: rms(total) = 0.26001E-03 rms(broyden)= 0.25993E-03 rms(prec ) = 0.29299E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7400 7.4140 3.5677 2.6345 2.3006 2.3006 1.0524 1.0524 1.1769 1.1769 0.9679 0.9679 0.9868 0.9868 1.0577 1.0577 0.9109 0.8540 0.8540 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23137.03415141 -Hartree energ DENC = -37855.10031798 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.00544254 PAW double counting = 34767.12117317 -34097.52502732 entropy T*S EENTRO = 0.00317623 eigenvalues EBANDS = -2569.98837229 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.56790003 eV energy without entropy = -445.57107626 energy(sigma->0) = -445.56895877 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1096 total energy-change (2. order) :-0.1774739E-04 (-0.2041798E-06) number of electron 326.0000031 magnetization augmentation part 9.1897580 magnetization Broyden mixing: rms(total) = 0.13171E-03 rms(broyden)= 0.13156E-03 rms(prec ) = 0.15223E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7557 7.6365 3.9066 2.8259 2.3142 2.3142 1.0422 1.0422 1.2360 1.2360 1.0907 1.0907 1.0044 1.0044 1.0005 1.0005 0.9226 0.9226 0.8844 0.8844 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23137.03415141 -Hartree energ DENC = -37855.04382539 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.00508528 PAW double counting = 34766.88003631 -34097.28426735 entropy T*S EENTRO = 0.00317622 eigenvalues EBANDS = -2570.04414847 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.56791778 eV energy without entropy = -445.57109400 energy(sigma->0) = -445.56897652 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1048 total energy-change (2. order) :-0.1005297E-04 (-0.1738083E-06) number of electron 326.0000031 magnetization augmentation part 9.1897720 magnetization Broyden mixing: rms(total) = 0.14378E-03 rms(broyden)= 0.14366E-03 rms(prec ) = 0.15435E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7546 7.7529 4.2011 2.8721 2.3477 2.3477 1.3180 1.3180 1.0596 1.0596 1.2180 1.2180 0.9627 0.9627 1.0202 1.0202 0.8941 0.8941 0.9442 0.8408 0.8408 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23137.03415141 -Hartree energ DENC = -37855.00225777 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.00455326 PAW double counting = 34766.57222137 -34096.97622856 entropy T*S EENTRO = 0.00317621 eigenvalues EBANDS = -2570.08541796 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.56792783 eV energy without entropy = -445.57110404 energy(sigma->0) = -445.56898657 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.3487417E-05 (-0.4346625E-07) number of electron 326.0000031 magnetization augmentation part 9.1897720 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23137.03415141 -Hartree energ DENC = -37854.98366190 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.00426788 PAW double counting = 34766.50409131 -34096.90785279 entropy T*S EENTRO = 0.00317620 eigenvalues EBANDS = -2570.10397763 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.56793132 eV energy without entropy = -445.57110752 energy(sigma->0) = -445.56899005 -------------------------------------------------------------------------------------------------------- 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 -89.2576 2 -89.3002 3 -89.2561 4 -89.2741 5 -89.6035 6 -89.5701 7 -89.1883 8 -89.6187 9 -89.1810 10 -89.6122 11 -91.5540 12 -89.2258 13 -89.2729 14 -89.2403 15 -89.3390 16 -89.5570 17 -89.5684 18 -89.2892 19 -89.6080 20 -89.3188 21 -89.6203 22 -89.2552 23 -89.3217 24 -89.2578 25 -89.2714 26 -89.7876 27 -89.5521 28 -89.1401 29 -89.6222 30 -89.1778 31 -89.6115 32 -89.2323 33 -89.2751 34 -89.2362 35 -89.3300 36 -89.4689 37 -89.7862 38 -89.3332 39 -89.6081 40 -89.3435 41 -89.6193 42 -91.4644 43 -76.9643 44 -76.4504 45 -76.4316 46 -76.4341 47 -76.3697 48 -76.3519 49 -76.4341 50 -76.4368 51 -76.4299 52 -76.4207 53 -76.4264 54 -76.4310 55 -76.4294 56 -76.8768 57 -76.4336 58 -76.4294 59 -39.6467 60 -39.7380 61 -39.7694 62 -39.6033 63 -40.3108 64 -39.7663 65 -39.7425 66 -40.4688 67 -39.5719 68 -39.7455 69 -39.7657 70 -39.6218 71 -39.7689 72 -39.7355 73 -39.4841 74 -71.2451 75 -81.6518 76 -81.4614 77 -81.2803 78 -82.0315 79 -79.1722 80 -82.0882 E-fermi : -0.0296 XC(G=0): -5.5313 alpha+bet : -5.7814 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -26.6286 2.00000 2 -26.2737 2.00000 3 -25.9568 2.00000 4 -25.5644 2.00000 5 -25.3435 2.00000 6 -23.4926 2.00000 7 -21.2163 2.00000 8 -21.1662 2.00000 9 -21.1229 2.00000 10 -21.0927 2.00000 11 -20.9009 2.00000 12 -20.6903 2.00000 13 -20.6381 2.00000 14 -20.6342 2.00000 15 -20.6330 2.00000 16 -20.6309 2.00000 17 -20.6288 2.00000 18 -20.6138 2.00000 19 -20.5376 2.00000 20 -20.1932 2.00000 21 -20.1327 2.00000 22 -20.0673 2.00000 23 -16.5979 2.00000 24 -11.8307 2.00000 25 -11.2398 2.00000 26 -11.0828 2.00000 27 -10.7753 2.00000 28 -10.7474 2.00000 29 -10.6257 2.00000 30 -10.3619 2.00000 31 -10.3100 2.00000 32 -10.1822 2.00000 33 -10.0481 2.00000 34 -9.8507 2.00000 35 -9.8345 2.00000 36 -9.7134 2.00000 37 -9.7096 2.00000 38 -9.6367 2.00000 39 -9.5851 2.00000 40 -9.5697 2.00000 41 -9.4920 2.00000 42 -9.3621 2.00000 43 -9.1443 2.00000 44 -9.1258 2.00000 45 -9.1165 2.00000 46 -9.0509 2.00000 47 -8.9532 2.00000 48 -8.8995 2.00000 49 -8.8498 2.00000 50 -8.8030 2.00000 51 -8.6032 2.00000 52 -8.5759 2.00000 53 -8.3318 2.00000 54 -8.2892 2.00000 55 -8.2354 2.00000 56 -8.1079 2.00000 57 -8.0729 2.00000 58 -8.0422 2.00000 59 -7.9337 2.00000 60 -7.8420 2.00000 61 -7.7390 2.00000 62 -7.5631 2.00000 63 -7.4829 2.00000 64 -7.3724 2.00000 65 -7.3031 2.00000 66 -7.2649 2.00000 67 -7.1410 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13.67138 8.93027 0.022960 -0.089390 0.063879 2.67953 11.74548 6.11123 -0.015136 -0.070550 0.020522 2.64487 5.79198 10.21542 0.000664 0.003507 0.004029 4.60153 11.76568 7.49063 -0.020003 -0.018378 -0.008000 4.56001 5.81062 8.83259 -0.001260 0.007589 -0.008391 4.65501 16.70201 7.99690 0.031589 -0.147502 0.047342 2.72110 15.02916 5.62920 -0.153194 0.012273 0.147560 0.85666 14.94281 2.29441 -0.027119 0.007803 0.029264 2.56029 4.50474 5.86218 0.012102 0.008148 -0.003064 0.64221 4.48141 2.34085 0.012248 0.000887 0.003931 2.78525 14.91915 0.50160 -0.042270 -0.000403 -0.000762 1.05149 15.22646 8.23955 -0.326218 -0.158383 -0.059484 2.55898 4.48365 0.44472 0.012903 0.000985 -0.001362 0.64480 4.52755 7.74261 0.013976 -0.001638 0.005070 6.53813 15.03931 5.73497 0.108696 0.116523 -0.032112 4.70352 14.95911 2.29891 -0.025062 0.016527 0.015137 6.39049 4.51177 5.86606 0.012504 0.000639 -0.003968 4.47631 4.48828 2.34047 0.011373 0.000454 0.003518 6.60377 14.93973 0.47886 -0.040433 0.040940 0.008876 4.52890 15.09953 8.04587 -0.053149 0.155259 -0.168035 6.39141 4.48460 0.44378 0.011072 -0.001410 -0.002411 4.47513 4.51981 7.74505 0.013575 0.000143 0.004622 0.09406 15.02687 1.63444 0.012476 -0.021597 0.026292 7.15139 4.43183 6.51874 -0.005524 0.009432 -0.003323 1.40138 4.39597 1.68856 -0.005876 0.009504 0.003092 2.01457 15.02998 1.14467 0.021127 0.011613 0.006693 0.31165 15.75655 7.87261 0.128917 -0.241622 0.211968 7.15010 4.39890 1.09677 -0.005868 0.009395 -0.003786 1.40719 4.44078 7.09248 -0.005386 0.008613 0.003151 7.23129 15.72777 5.64969 -0.211278 -0.162039 -0.081506 3.93454 15.03503 1.64270 0.012318 -0.024771 0.032070 3.32029 4.42278 6.51531 -0.004348 0.013807 -0.003877 5.23483 4.40181 1.68751 -0.005649 0.011394 0.004370 5.84204 15.03867 1.13725 0.010648 -0.013123 -0.010638 3.31808 4.39939 1.09725 -0.005764 0.009614 -0.002090 5.23697 4.43678 7.09362 -0.005484 0.008780 0.003986 3.30476 19.05386 7.11220 -0.274447 0.699828 0.370713 3.69126 17.40859 6.65975 -0.258460 -0.470336 0.555997 6.16643 17.16716 7.79746 -0.010401 0.044145 -0.121986 2.62261 17.17912 4.15952 0.007745 0.189591 0.036851 4.20034 17.26803 9.41341 -0.156827 0.201041 -0.282440 0.99965 16.96272 6.10046 0.132988 0.088957 -0.003102 3.21434 19.98910 7.34221 -0.027325 -0.389831 -0.044256 4.48437 18.18539 5.74552 0.766347 0.061984 -0.230164 ----------------------------------------------------------------------------------- total drift: 0.030404 -0.022009 0.003446 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -445.5679313178 eV energy without entropy= -445.5711075215 energy(sigma->0) = -445.56899005 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.723 0.927 0.057 1.707 2 0.722 0.930 0.061 1.713 3 0.723 0.927 0.057 1.707 4 0.722 0.934 0.062 1.718 5 0.705 0.922 0.154 1.781 6 0.707 0.929 0.149 1.786 7 0.724 0.940 0.060 1.723 8 0.706 0.915 0.147 1.768 9 0.723 0.942 0.060 1.726 10 0.706 0.917 0.147 1.770 11 0.630 0.956 0.487 2.073 12 0.724 0.929 0.058 1.710 13 0.722 0.934 0.062 1.718 14 0.724 0.926 0.057 1.707 15 0.722 0.921 0.060 1.703 16 0.709 0.925 0.149 1.782 17 0.706 0.919 0.151 1.776 18 0.723 0.926 0.057 1.706 19 0.706 0.917 0.148 1.771 20 0.724 0.918 0.055 1.697 21 0.706 0.915 0.148 1.769 22 0.723 0.927 0.057 1.707 23 0.722 0.926 0.061 1.709 24 0.723 0.927 0.057 1.708 25 0.722 0.935 0.063 1.720 26 0.707 0.917 0.154 1.779 27 0.708 0.928 0.150 1.787 28 0.723 0.947 0.061 1.730 29 0.706 0.915 0.147 1.768 30 0.723 0.941 0.059 1.724 31 0.706 0.916 0.147 1.770 32 0.724 0.928 0.057 1.709 33 0.722 0.933 0.062 1.717 34 0.724 0.927 0.057 1.708 35 0.722 0.925 0.061 1.707 36 0.708 0.935 0.150 1.793 37 0.706 0.908 0.151 1.765 38 0.722 0.925 0.057 1.703 39 0.706 0.917 0.148 1.771 40 0.722 0.922 0.056 1.701 41 0.706 0.915 0.147 1.769 42 0.624 0.943 0.479 2.046 43 1.238 2.975 0.006 4.219 44 1.247 2.933 0.009 4.189 45 1.247 2.931 0.009 4.187 46 1.247 2.931 0.009 4.187 47 1.247 2.934 0.009 4.190 48 1.247 2.926 0.010 4.183 49 1.247 2.931 0.009 4.187 50 1.247 2.932 0.009 4.188 51 1.245 2.934 0.010 4.189 52 1.247 2.933 0.009 4.189 53 1.247 2.931 0.009 4.187 54 1.247 2.931 0.009 4.187 55 1.247 2.933 0.009 4.189 56 1.235 2.972 0.005 4.212 57 1.247 2.931 0.009 4.187 58 1.247 2.932 0.009 4.187 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 0.144 63 0.149 0.006 0.000 0.155 64 0.139 0.006 0.000 0.145 65 0.139 0.006 0.000 0.145 66 0.148 0.006 0.000 0.155 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 0.137 0.007 0.001 0.145 74 0.982 2.071 0.021 3.073 75 1.474 3.752 0.006 5.231 76 1.475 3.749 0.006 5.231 77 1.476 3.745 0.006 5.227 78 1.473 3.753 0.005 5.232 79 1.472 3.742 0.007 5.221 80 1.494 3.640 0.011 5.145 -------------------------------------------------- tot 61.77 110.45 4.98 177.20 total amount of memory used by VASP MPI-rank0 810232. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9217. 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): 723.605 User time (sec): 721.597 System time (sec): 2.008 Elapsed time (sec): 723.841 Maximum memory used (kb): 1586612. Average memory used (kb): N/A Minor page faults: 166294 Major page faults: 0 Voluntary context switches: 8177