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 22:30:38 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 0.73 0.32 0.75 0.72 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE F 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE F 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06 0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06 1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06 1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 2 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE F 08Apr2002 : energy of atom 5 EATOM= -659.6475 kinetic energy error for atom= 0.1978 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.849 0.308 0.063- 13 2.37 3 2.37 24 2.37 19 2.39 2 0.849 0.385 0.444- 25 2.35 4 2.35 12 2.35 18 2.37 3 0.099 0.307 0.193- 4 2.36 1 2.37 22 2.37 10 2.38 4 0.099 0.384 0.318- 9 2.34 2 2.35 23 2.35 3 2.36 5 0.855 0.540 0.437- 51 1.67 27 2.35 6 2.35 18 2.38 6 0.101 0.537 0.307- 44 1.69 26 2.35 9 2.35 5 2.35 7 0.850 0.459 0.063- 13 2.34 30 2.35 9 2.35 16 2.37 8 0.845 0.230 0.442- 53 1.69 10 2.36 31 2.36 12 2.39 9 0.098 0.459 0.191- 4 2.34 6 2.35 28 2.35 7 2.35 10 0.095 0.229 0.314- 46 1.69 29 2.36 8 2.36 3 2.38 11 0.331 0.656 0.516- 76 1.58 78 1.60 43 1.61 74 1.76 12 0.849 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39 13 0.850 0.384 0.938- 7 2.34 15 2.35 35 2.35 1 2.37 14 0.099 0.309 0.694- 15 2.36 32 2.37 12 2.37 21 2.39 15 0.100 0.387 0.813- 13 2.35 33 2.35 14 2.36 20 2.37 16 0.852 0.539 0.947- 55 1.69 17 2.34 37 2.35 7 2.37 17 0.106 0.541 0.826- 48 1.67 36 2.34 16 2.34 20 2.40 18 0.850 0.464 0.564- 20 2.36 40 2.37 2 2.37 5 2.38 19 0.845 0.229 0.942- 57 1.69 41 2.36 21 2.36 1 2.39 20 0.099 0.465 0.693- 38 2.36 18 2.36 15 2.37 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 3 2.37 24 2.37 39 2.38 23 0.349 0.385 0.443- 4 2.35 25 2.35 32 2.35 38 2.36 24 0.599 0.308 0.193- 25 2.36 22 2.37 1 2.37 31 2.39 25 0.600 0.384 0.318- 30 2.34 2 2.35 23 2.35 24 2.36 26 0.353 0.537 0.431- 43 1.68 6 2.35 27 2.36 38 2.38 27 0.607 0.538 0.309- 52 1.69 5 2.35 26 2.36 30 2.36 28 0.351 0.458 0.068- 33 2.34 36 2.35 30 2.35 9 2.35 29 0.345 0.230 0.442- 45 1.69 31 2.36 10 2.36 32 2.39 30 0.603 0.459 0.192- 25 2.34 28 2.35 7 2.35 27 2.36 31 0.595 0.229 0.314- 54 1.69 29 2.36 8 2.36 24 2.39 32 0.349 0.308 0.564- 23 2.35 34 2.37 14 2.37 29 2.39 33 0.349 0.384 0.939- 28 2.34 35 2.35 15 2.35 22 2.36 34 0.599 0.308 0.693- 35 2.36 12 2.37 32 2.37 41 2.39 35 0.599 0.386 0.813- 13 2.35 33 2.35 34 2.36 40 2.37 36 0.353 0.536 0.953- 47 1.69 17 2.34 37 2.34 28 2.35 37 0.599 0.539 0.824- 56 1.68 36 2.34 16 2.35 40 2.38 38 0.348 0.463 0.565- 23 2.36 20 2.36 40 2.36 26 2.38 39 0.345 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38 40 0.600 0.464 0.692- 38 2.36 18 2.37 35 2.37 37 2.38 41 0.595 0.230 0.815- 58 1.69 39 2.36 19 2.36 34 2.39 42 0.607 0.659 0.736- 77 1.59 75 1.59 56 1.61 74 1.76 43 0.346 0.592 0.516- 11 1.61 26 1.68 44 0.110 0.590 0.213- 59 1.01 6 1.69 45 0.334 0.178 0.541- 68 1.00 29 1.69 46 0.084 0.177 0.216- 61 1.00 10 1.69 47 0.364 0.589 0.047- 62 1.01 36 1.69 48 0.134 0.599 0.757- 63 0.98 17 1.67 49 0.334 0.177 0.041- 71 1.00 39 1.69 50 0.085 0.179 0.715- 65 1.01 21 1.69 51 0.851 0.593 0.528- 66 0.98 5 1.67 52 0.613 0.591 0.214- 67 1.01 27 1.69 53 0.834 0.178 0.541- 60 1.00 8 1.69 54 0.584 0.177 0.216- 69 1.00 31 1.69 55 0.860 0.591 0.044- 70 1.01 16 1.69 56 0.591 0.595 0.741- 42 1.61 37 1.68 57 0.834 0.177 0.041- 64 1.00 19 1.69 58 0.584 0.179 0.715- 72 1.01 41 1.69 59 0.012 0.593 0.152- 44 1.01 60 0.933 0.175 0.602- 53 1.00 61 0.183 0.174 0.156- 46 1.00 62 0.263 0.594 0.106- 47 1.01 63 0.031 0.620 0.732- 48 0.98 64 0.933 0.174 0.101- 57 1.00 65 0.184 0.175 0.654- 50 1.01 66 0.937 0.621 0.515- 51 0.98 67 0.513 0.593 0.153- 52 1.01 68 0.433 0.175 0.601- 45 1.00 69 0.683 0.174 0.156- 54 1.00 70 0.761 0.594 0.105- 55 1.01 71 0.433 0.174 0.101- 49 1.00 72 0.684 0.175 0.655- 58 1.01 73 0.415 0.757 0.668- 79 0.96 74 0.487 0.686 0.613- 80 1.46 42 1.76 11 1.76 75 0.804 0.677 0.717- 42 1.59 76 0.348 0.680 0.383- 11 1.58 77 0.538 0.686 0.859- 42 1.59 78 0.139 0.671 0.562- 11 1.60 79 0.410 0.794 0.686- 73 0.96 80 0.616 0.711 0.534- 74 1.46 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) 0.848820030 0.307575290 0.063468630 0.849314720 0.385190970 0.444304670 0.098770600 0.307377710 0.192723630 0.098512660 0.383631270 0.318088420 0.854967950 0.539975500 0.436682010 0.101258850 0.536806650 0.307354770 0.850083280 0.459423310 0.063074400 0.845177040 0.229634210 0.441999640 0.098108940 0.458528950 0.191072030 0.095054750 0.228922040 0.314206230 0.330998610 0.655800990 0.516155880 0.849282890 0.307905030 0.565135540 0.849607790 0.384078020 0.938258670 0.099392270 0.308786240 0.693533700 0.099538020 0.386849930 0.812667020 0.852003880 0.538531810 0.946838650 0.105835090 0.541298060 0.826453270 0.850327140 0.463511120 0.563993170 0.845137220 0.228903450 0.942440390 0.098951340 0.465394300 0.693209110 0.095373700 0.229905240 0.814996400 0.348778760 0.307429260 0.063477810 0.348909570 0.385180950 0.443442540 0.598794130 0.307649420 0.192949480 0.599801960 0.383976120 0.318432300 0.352936760 0.536923690 0.430692350 0.607269230 0.537650000 0.308703840 0.351250940 0.457964660 0.068252050 0.345031830 0.229618970 0.441862880 0.603041350 0.458916430 0.191811960 0.595080650 0.229088570 0.314322100 0.348701920 0.307953310 0.564443820 0.349193350 0.383916850 0.938785220 0.598649750 0.308329620 0.692887410 0.599254960 0.386133800 0.812994390 0.353395090 0.536296380 0.952598170 0.599174580 0.539209600 0.824105440 0.348440690 0.462669020 0.565054580 0.345169360 0.228843000 0.942594480 0.599657090 0.464202380 0.691745960 0.595020430 0.229659550 0.814913850 0.606828680 0.658817980 0.736286520 0.346115480 0.592207150 0.515677110 0.110472700 0.590016550 0.213235590 0.334493580 0.178167310 0.540829460 0.084225000 0.177104180 0.216199100 0.363949330 0.589201590 0.047103920 0.133881680 0.599372650 0.757000040 0.334370030 0.177149330 0.040890980 0.084626220 0.178889700 0.714757680 0.850778750 0.593139430 0.528365320 0.612814100 0.590575910 0.213996830 0.834393940 0.178223950 0.541101250 0.584474580 0.177312330 0.216189810 0.860166390 0.590658630 0.043843690 0.590773580 0.595285850 0.741487640 0.834344780 0.177191410 0.040732250 0.584486820 0.178569770 0.714918650 0.011927070 0.593282660 0.151771650 0.933343810 0.175137050 0.601531740 0.182941270 0.173734970 0.155792000 0.263159770 0.593711510 0.106141920 0.031235470 0.619890000 0.732354370 0.933069900 0.173832540 0.101156040 0.183705570 0.175495600 0.654498390 0.937260180 0.621168910 0.515280490 0.512991470 0.593402190 0.152920800 0.433454440 0.174914010 0.601165010 0.683183280 0.173992870 0.155756650 0.761312280 0.593913190 0.105259290 0.433079700 0.173865990 0.101334540 0.683541870 0.175312920 0.654587610 0.414927090 0.756577420 0.668238910 0.486757320 0.685634750 0.612939130 0.804273570 0.676820780 0.717202260 0.348150650 0.680387920 0.382836180 0.537786410 0.685701660 0.859414830 0.138770550 0.671254230 0.561542980 0.409782370 0.793802050 0.685593800 0.616123680 0.711075670 0.533590040 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) 0.84882003 0.30757529 0.06346863 0.84931472 0.38519097 0.44430467 0.09877060 0.30737771 0.19272363 0.09851266 0.38363127 0.31808842 0.85496795 0.53997550 0.43668201 0.10125885 0.53680665 0.30735477 0.85008328 0.45942331 0.06307440 0.84517704 0.22963421 0.44199964 0.09810894 0.45852895 0.19107203 0.09505475 0.22892204 0.31420623 0.33099861 0.65580099 0.51615588 0.84928289 0.30790503 0.56513554 0.84960779 0.38407802 0.93825867 0.09939227 0.30878624 0.69353370 0.09953802 0.38684993 0.81266702 0.85200388 0.53853181 0.94683865 0.10583509 0.54129806 0.82645327 0.85032714 0.46351112 0.56399317 0.84513722 0.22890345 0.94244039 0.09895134 0.46539430 0.69320911 0.09537370 0.22990524 0.81499640 0.34877876 0.30742926 0.06347781 0.34890957 0.38518095 0.44344254 0.59879413 0.30764942 0.19294948 0.59980196 0.38397612 0.31843230 0.35293676 0.53692369 0.43069235 0.60726923 0.53765000 0.30870384 0.35125094 0.45796466 0.06825205 0.34503183 0.22961897 0.44186288 0.60304135 0.45891643 0.19181196 0.59508065 0.22908857 0.31432210 0.34870192 0.30795331 0.56444382 0.34919335 0.38391685 0.93878522 0.59864975 0.30832962 0.69288741 0.59925496 0.38613380 0.81299439 0.35339509 0.53629638 0.95259817 0.59917458 0.53920960 0.82410544 0.34844069 0.46266902 0.56505458 0.34516936 0.22884300 0.94259448 0.59965709 0.46420238 0.69174596 0.59502043 0.22965955 0.81491385 0.60682868 0.65881798 0.73628652 0.34611548 0.59220715 0.51567711 0.11047270 0.59001655 0.21323559 0.33449358 0.17816731 0.54082946 0.08422500 0.17710418 0.21619910 0.36394933 0.58920159 0.04710392 0.13388168 0.59937265 0.75700004 0.33437003 0.17714933 0.04089098 0.08462622 0.17888970 0.71475768 0.85077875 0.59313943 0.52836532 0.61281410 0.59057591 0.21399683 0.83439394 0.17822395 0.54110125 0.58447458 0.17731233 0.21618981 0.86016639 0.59065863 0.04384369 0.59077358 0.59528585 0.74148764 0.83434478 0.17719141 0.04073225 0.58448682 0.17856977 0.71491865 0.01192707 0.59328266 0.15177165 0.93334381 0.17513705 0.60153174 0.18294127 0.17373497 0.15579200 0.26315977 0.59371151 0.10614192 0.03123547 0.61989000 0.73235437 0.93306990 0.17383254 0.10115604 0.18370557 0.17549560 0.65449839 0.93726018 0.62116891 0.51528049 0.51299147 0.59340219 0.15292080 0.43345444 0.17491401 0.60116501 0.68318328 0.17399287 0.15575665 0.76131228 0.59391319 0.10525929 0.43307970 0.17386599 0.10133454 0.68354187 0.17531292 0.65458761 0.41492709 0.75657742 0.66823891 0.48675732 0.68563475 0.61293913 0.80427357 0.67682078 0.71720226 0.34815065 0.68038792 0.38283618 0.53778641 0.68570166 0.85941483 0.13877055 0.67125423 0.56154298 0.40978237 0.79380205 0.68559380 0.61612368 0.71107567 0.53359004 position of ions in cartesian coordinates (Angst): 6.50459277 7.78971331 0.68782605 6.50838363 9.75542354 4.81504523 0.75688898 7.78470936 2.08859609 0.75491236 9.71592227 3.44720691 6.55170490 13.67552751 4.73243648 0.77595669 13.59527258 3.33088355 6.51427318 11.63544663 0.68355367 6.47667618 5.81576193 4.79006502 0.75181862 11.61279589 2.07069727 0.72841405 5.79772537 3.40513461 2.53647545 16.60894703 5.59371547 6.50813971 7.79806437 6.12452078 6.51062946 9.72723675 10.16815315 0.76165290 7.82038207 7.51600503 0.76276980 9.79743870 8.80708379 6.52899093 13.63896433 10.26113663 0.81102488 13.70902293 8.95648896 6.51614191 11.73897533 6.11214062 6.47637103 5.79725456 10.21347154 0.75827401 11.78666912 7.51248736 0.73085820 5.82262609 8.83232789 2.67272652 7.78601492 0.68792553 2.67372893 9.75516978 4.80570210 4.58861930 7.79159074 2.09104368 4.59634240 9.72465601 3.45093363 2.70458969 13.59823676 4.66752498 4.65356484 13.61663143 3.34550378 2.69167108 11.59850457 0.73966521 2.64401342 5.81537596 4.78858291 4.62116617 11.62260929 2.07871608 4.56016253 5.80194294 3.40639032 2.67213768 7.79928712 6.11702443 2.67590356 9.72315493 10.17385951 4.58751290 7.80881762 7.50900101 4.59215068 9.77930185 8.81063158 2.70810191 13.58234938 10.32355404 4.59153472 13.65613017 8.93104492 2.67013585 11.71764813 6.12364340 2.64506732 5.79572359 10.21514145 4.59523225 11.75648232 7.49663082 4.55970106 5.81640370 8.83143327 4.65018886 16.68535593 7.97932845 2.65231753 14.99835672 5.58852692 0.84656335 14.94287715 2.31088953 2.56325775 4.51230093 5.86110947 0.64542460 4.48537588 2.34300586 2.78898011 14.92223731 0.51047743 1.02594870 15.17983161 8.20380625 2.56231098 4.48651936 0.44314618 0.64849919 4.53059632 7.74601482 6.51960264 15.02196783 5.72603235 4.69605573 14.95704361 2.31913929 6.39404420 4.51373540 5.86405493 4.47888715 4.49064753 2.34290518 6.59154106 14.95913860 0.47514547 4.52715702 15.07632849 8.03569434 6.39366748 4.48758509 0.44142598 4.47898095 4.52249371 7.74775929 0.09139833 15.02559530 1.64478883 7.15230695 4.43555596 6.51895586 1.40189725 4.40004660 1.68835841 2.01661963 15.03645644 1.15028758 0.23936053 15.69945812 7.93671472 7.15020795 4.40251767 1.09625431 1.40775415 4.44463666 7.09296922 7.18231849 15.73184805 5.58422864 3.93110493 15.02862254 1.65724247 3.32160472 4.42990720 6.51498152 5.23530179 4.40657822 1.68797531 5.83401213 15.04156423 1.14072229 3.31873305 4.40336484 1.09818876 5.23804970 4.44001007 7.09393612 3.17962778 19.16123105 7.24187881 3.73007002 17.36452281 6.64258072 6.16322879 17.14129844 7.77250736 2.66791325 17.23164054 4.14889522 4.12111104 17.36621738 9.31370196 1.06341260 17.00031888 6.08558728 3.14020328 20.10398948 7.42995826 4.72141737 18.00884463 5.78265400 -------------------------------------------------------------------------------------------------------- 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 810201. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9186. 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 2342 Maximum index for augmentation-charges 4209 (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 : 1704 total energy-change (2. order) : 0.2092155E+04 (-0.1161355E+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 = 23152.64809429 -Hartree energ DENC = -37328.65106862 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.29651175 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.01571635 eigenvalues EBANDS = -542.20976681 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2092.15540714 eV energy without entropy = 2092.17112349 energy(sigma->0) = 2092.16064593 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2128 total energy-change (2. order) :-0.2233162E+04 (-0.2143571E+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 = 23152.64809429 -Hartree energ DENC = -37328.65106862 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.29651175 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00505883 eigenvalues EBANDS = -2775.39225630 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -141.00630717 eV energy without entropy = -141.01136600 energy(sigma->0) = -141.00799345 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1864 total energy-change (2. order) :-0.3213741E+03 (-0.3181742E+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 = 23152.64809429 -Hartree energ DENC = -37328.65106862 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.29651175 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00316778 eigenvalues EBANDS = -3096.76443529 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -462.38037721 eV energy without entropy = -462.38354499 energy(sigma->0) = -462.38143313 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) :-0.1254812E+02 (-0.1248072E+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 = 23152.64809429 -Hartree energ DENC = -37328.65106862 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.29651175 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00346684 eigenvalues EBANDS = -3109.31285494 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -474.92849780 eV energy without entropy = -474.93196464 energy(sigma->0) = -474.92965342 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2120 total energy-change (2. order) :-0.4834791E+00 (-0.4830005E+00) number of electron 326.0000069 magnetization augmentation part 11.8225763 magnetization Broyden mixing: rms(total) = 0.42184E+01 rms(broyden)= 0.42143E+01 rms(prec ) = 0.43724E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23152.64809429 -Hartree energ DENC = -37328.65106862 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.29651175 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00347068 eigenvalues EBANDS = -3109.79633792 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -475.41197694 eV energy without entropy = -475.41544762 energy(sigma->0) = -475.41313383 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.2927627E+02 (-0.1261180E+02) number of electron 326.0000054 magnetization augmentation part 9.4893050 magnetization Broyden mixing: rms(total) = 0.24896E+01 rms(broyden)= 0.24887E+01 rms(prec ) = 0.25162E+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 = 23152.64809429 -Hartree energ DENC = -37722.85710129 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.17361417 PAW double counting = 19918.13090098 -19248.68065280 entropy T*S EENTRO = 0.00389874 eigenvalues EBANDS = -2705.43633755 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.13570926 eV energy without entropy = -446.13960800 energy(sigma->0) = -446.13700884 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1752 total energy-change (2. order) :-0.1330299E+00 (-0.1558307E+01) number of electron 326.0000052 magnetization augmentation part 8.9312176 magnetization Broyden mixing: rms(total) = 0.10514E+01 rms(broyden)= 0.10512E+01 rms(prec ) = 0.10764E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1971 1.1971 1.1971 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23152.64809429 -Hartree energ DENC = -37791.63348981 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.02237393 PAW double counting = 28305.97798375 -27636.59984002 entropy T*S EENTRO = 0.00332204 eigenvalues EBANDS = -2642.56905753 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.26873916 eV energy without entropy = -446.27206119 energy(sigma->0) = -446.26984650 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 2104 total energy-change (2. order) : 0.4992118E+00 (-0.1826911E+00) number of electron 326.0000053 magnetization augmentation part 9.1531315 magnetization Broyden mixing: rms(total) = 0.44874E+00 rms(broyden)= 0.44870E+00 rms(prec ) = 0.46208E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4738 1.0393 1.0393 2.3427 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23152.64809429 -Hartree energ DENC = -37807.57320719 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.98380309 PAW double counting = 31680.73923766 -31011.12611331 entropy T*S EENTRO = 0.00317971 eigenvalues EBANDS = -2628.32639581 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.76952736 eV energy without entropy = -445.77270707 energy(sigma->0) = -445.77058726 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 1912 total energy-change (2. order) : 0.4706557E-01 (-0.5159405E-01) number of electron 326.0000053 magnetization augmentation part 9.2102330 magnetization Broyden mixing: rms(total) = 0.84421E-01 rms(broyden)= 0.84392E-01 rms(prec ) = 0.89597E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4423 2.5040 1.0961 1.0961 1.0730 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23152.64809429 -Hartree energ DENC = -37855.64795460 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.14194533 PAW double counting = 34737.05176405 -34067.65464870 entropy T*S EENTRO = 0.00320300 eigenvalues EBANDS = -2584.14673937 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.72246179 eV energy without entropy = -445.72566480 energy(sigma->0) = -445.72352946 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) :-0.9397605E-02 (-0.1310526E-01) number of electron 326.0000052 magnetization augmentation part 9.1670642 magnetization Broyden mixing: rms(total) = 0.50535E-01 rms(broyden)= 0.50492E-01 rms(prec ) = 0.54017E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4632 2.3870 1.7735 0.9968 1.0794 1.0794 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23152.64809429 -Hartree energ DENC = -37867.09086952 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.90604732 PAW double counting = 35120.12087723 -34450.67698493 entropy T*S EENTRO = 0.00319490 eigenvalues EBANDS = -2573.52409290 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.73185940 eV energy without entropy = -445.73505429 energy(sigma->0) = -445.73292436 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 2056 total energy-change (2. order) :-0.3810380E-02 (-0.1999527E-02) number of electron 326.0000052 magnetization augmentation part 9.1819435 magnetization Broyden mixing: rms(total) = 0.17966E-01 rms(broyden)= 0.17952E-01 rms(prec ) = 0.21436E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4657 2.5537 1.9890 1.1605 0.9860 1.0525 1.0525 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23152.64809429 -Hartree energ DENC = -37866.19945521 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.76471691 PAW double counting = 34957.94612845 -34288.38271605 entropy T*S EENTRO = 0.00318103 eigenvalues EBANDS = -2574.39749339 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.73566978 eV energy without entropy = -445.73885080 energy(sigma->0) = -445.73673012 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 1864 total energy-change (2. order) :-0.2478345E-02 (-0.6152437E-03) number of electron 326.0000053 magnetization augmentation part 9.1845096 magnetization Broyden mixing: rms(total) = 0.10881E-01 rms(broyden)= 0.10877E-01 rms(prec ) = 0.13789E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4962 2.7678 2.4420 0.9402 1.1079 1.1079 1.0540 1.0540 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23152.64809429 -Hartree energ DENC = -37869.43446104 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.94802990 PAW double counting = 34963.23763572 -34293.67424561 entropy T*S EENTRO = 0.00317966 eigenvalues EBANDS = -2571.34825526 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.73814812 eV energy without entropy = -445.74132778 energy(sigma->0) = -445.73920801 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 1960 total energy-change (2. order) :-0.2162957E-02 (-0.2750427E-03) number of electron 326.0000052 magnetization augmentation part 9.1788517 magnetization Broyden mixing: rms(total) = 0.62330E-02 rms(broyden)= 0.62268E-02 rms(prec ) = 0.84417E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4215 2.6797 2.2867 1.1116 1.0290 1.1159 1.1159 1.0168 1.0168 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23152.64809429 -Hartree energ DENC = -37871.50856394 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.04043845 PAW double counting = 34945.46028017 -34275.88992247 entropy T*S EENTRO = 0.00317571 eigenvalues EBANDS = -2569.37568750 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.74031108 eV energy without entropy = -445.74348679 energy(sigma->0) = -445.74136965 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 2000 total energy-change (2. order) :-0.9151213E-03 (-0.5229501E-04) number of electron 326.0000052 magnetization augmentation part 9.1814030 magnetization Broyden mixing: rms(total) = 0.44408E-02 rms(broyden)= 0.44387E-02 rms(prec ) = 0.67081E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4116 2.8251 2.2858 1.5771 1.1076 1.1076 0.9985 0.9985 0.9741 0.8306 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23152.64809429 -Hartree energ DENC = -37871.47090098 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.03470370 PAW double counting = 34939.45774926 -34269.89048472 entropy T*S EENTRO = 0.00317582 eigenvalues EBANDS = -2569.40543777 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.74122620 eV energy without entropy = -445.74440202 energy(sigma->0) = -445.74228481 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 1840 total energy-change (2. order) :-0.1944912E-02 (-0.3805623E-04) number of electron 326.0000052 magnetization augmentation part 9.1806331 magnetization Broyden mixing: rms(total) = 0.29251E-02 rms(broyden)= 0.29236E-02 rms(prec ) = 0.45494E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5000 3.3570 2.3574 2.3021 1.0240 1.0240 1.0767 1.0767 1.1246 0.8980 0.7596 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23152.64809429 -Hartree energ DENC = -37872.27142706 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.06926079 PAW double counting = 34930.90942535 -34261.35249199 entropy T*S EENTRO = 0.00317529 eigenvalues EBANDS = -2568.63108199 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.74317111 eV energy without entropy = -445.74634640 energy(sigma->0) = -445.74422954 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1928 total energy-change (2. order) :-0.2091238E-02 (-0.3275494E-04) number of electron 326.0000052 magnetization augmentation part 9.1814644 magnetization Broyden mixing: rms(total) = 0.24263E-02 rms(broyden)= 0.24251E-02 rms(prec ) = 0.31477E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5356 3.8621 2.5630 2.3796 0.9957 0.9957 1.0417 1.0417 1.0508 1.0508 1.0253 0.8855 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23152.64809429 -Hartree energ DENC = -37872.59740314 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.07556596 PAW double counting = 34922.30017306 -34252.74557568 entropy T*S EENTRO = 0.00317441 eigenvalues EBANDS = -2568.31116546 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.74526235 eV energy without entropy = -445.74843676 energy(sigma->0) = -445.74632049 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 1936 total energy-change (2. order) :-0.1090549E-02 (-0.2529910E-04) number of electron 326.0000052 magnetization augmentation part 9.1832028 magnetization Broyden mixing: rms(total) = 0.19423E-02 rms(broyden)= 0.19408E-02 rms(prec ) = 0.23030E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5527 4.2485 2.6255 2.3327 1.0611 1.0611 1.1908 1.1908 1.2198 0.9709 0.9709 0.8804 0.8804 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23152.64809429 -Hartree energ DENC = -37872.48299505 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.06849376 PAW double counting = 34924.59681616 -34255.03950330 entropy T*S EENTRO = 0.00317438 eigenvalues EBANDS = -2568.42230735 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.74635290 eV energy without entropy = -445.74952728 energy(sigma->0) = -445.74741103 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 1848 total energy-change (2. order) :-0.4825315E-03 (-0.8175310E-05) number of electron 326.0000052 magnetization augmentation part 9.1829759 magnetization Broyden mixing: rms(total) = 0.14657E-02 rms(broyden)= 0.14644E-02 rms(prec ) = 0.16952E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6175 5.0523 2.7359 2.3221 1.7687 1.0107 1.0107 1.2068 0.9927 0.9927 1.0566 1.0566 0.9110 0.9110 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23152.64809429 -Hartree energ DENC = -37872.39780558 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.06849107 PAW double counting = 34932.47236180 -34262.91347767 entropy T*S EENTRO = 0.00317431 eigenvalues EBANDS = -2568.50954785 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.74683543 eV energy without entropy = -445.75000974 energy(sigma->0) = -445.74789353 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.2564712E-03 (-0.3104701E-05) number of electron 326.0000052 magnetization augmentation part 9.1826799 magnetization Broyden mixing: rms(total) = 0.92453E-03 rms(broyden)= 0.92424E-03 rms(prec ) = 0.10787E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6995 6.0725 3.0199 2.3639 2.3639 1.1041 1.1041 1.0112 1.0112 1.0356 1.0356 0.9295 0.9295 0.9057 0.9057 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23152.64809429 -Hartree energ DENC = -37872.31291169 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.06813943 PAW double counting = 34936.08332518 -34266.52504664 entropy T*S EENTRO = 0.00317450 eigenvalues EBANDS = -2568.59374119 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.74709190 eV energy without entropy = -445.75026641 energy(sigma->0) = -445.74815007 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.1428800E-03 (-0.3553934E-05) number of electron 326.0000052 magnetization augmentation part 9.1825237 magnetization Broyden mixing: rms(total) = 0.68683E-03 rms(broyden)= 0.68593E-03 rms(prec ) = 0.76615E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6654 6.3239 3.0476 2.3817 2.3817 1.0223 1.0223 0.9755 0.9755 1.0263 1.0263 1.1048 1.1048 0.9347 0.9347 0.7187 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23152.64809429 -Hartree energ DENC = -37872.16926617 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.06586303 PAW double counting = 34938.26103246 -34268.70258158 entropy T*S EENTRO = 0.00317466 eigenvalues EBANDS = -2568.73542567 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.74723478 eV energy without entropy = -445.75040944 energy(sigma->0) = -445.74829300 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1136 total energy-change (2. order) :-0.3713642E-04 (-0.9403508E-06) number of electron 326.0000052 magnetization augmentation part 9.1823125 magnetization Broyden mixing: rms(total) = 0.53032E-03 rms(broyden)= 0.53012E-03 rms(prec ) = 0.59083E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6789 6.6972 3.0702 2.3872 2.3872 1.0657 1.0657 1.3390 1.3390 1.0154 1.0154 0.9342 0.9342 0.9391 0.8642 0.9047 0.9047 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23152.64809429 -Hartree energ DENC = -37872.12265248 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.06626310 PAW double counting = 34938.18643163 -34268.62812359 entropy T*S EENTRO = 0.00317466 eigenvalues EBANDS = -2568.78233375 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.74727192 eV energy without entropy = -445.75044658 energy(sigma->0) = -445.74833014 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1096 total energy-change (2. order) :-0.3565595E-04 (-0.6922272E-06) number of electron 326.0000052 magnetization augmentation part 9.1823061 magnetization Broyden mixing: rms(total) = 0.38897E-03 rms(broyden)= 0.38876E-03 rms(prec ) = 0.43754E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6830 7.1107 3.0509 2.4692 2.4692 1.4197 1.4197 0.9742 0.9742 1.0115 1.0115 1.0660 1.0660 1.0584 0.9235 0.9235 0.8542 0.8081 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23152.64809429 -Hartree energ DENC = -37872.05020987 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.06543112 PAW double counting = 34936.70037484 -34267.14156961 entropy T*S EENTRO = 0.00317465 eigenvalues EBANDS = -2568.85447719 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.74730757 eV energy without entropy = -445.75048222 energy(sigma->0) = -445.74836579 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1080 total energy-change (2. order) :-0.2552759E-04 (-0.2730621E-06) number of electron 326.0000052 magnetization augmentation part 9.1822860 magnetization Broyden mixing: rms(total) = 0.32680E-03 rms(broyden)= 0.32672E-03 rms(prec ) = 0.36317E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7327 7.3987 3.4348 2.6166 2.3201 2.3201 1.0452 1.0452 1.1906 1.1906 1.0192 1.0192 0.9499 0.9499 1.0673 1.0673 0.9126 0.9126 0.7291 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23152.64809429 -Hartree energ DENC = -37871.99398122 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.06533611 PAW double counting = 34935.57075102 -34266.01198228 entropy T*S EENTRO = 0.00317462 eigenvalues EBANDS = -2568.91059985 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.74733310 eV energy without entropy = -445.75050772 energy(sigma->0) = -445.74839131 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1112 total energy-change (2. order) :-0.2153369E-04 (-0.1859437E-06) number of electron 326.0000052 magnetization augmentation part 9.1823135 magnetization Broyden mixing: rms(total) = 0.12116E-03 rms(broyden)= 0.12103E-03 rms(prec ) = 0.14548E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7423 7.6537 3.7378 2.8793 2.3621 2.3621 1.0603 1.0603 1.1842 1.1842 0.9674 0.9674 0.9969 0.9969 1.0679 1.0679 0.9287 0.9287 0.8728 0.8259 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23152.64809429 -Hartree energ DENC = -37871.92205277 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.06476789 PAW double counting = 34934.79148510 -34265.23298744 entropy T*S EENTRO = 0.00317460 eigenvalues EBANDS = -2568.98171052 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.74735464 eV energy without entropy = -445.75052923 energy(sigma->0) = -445.74841283 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1008 total energy-change (2. order) :-0.1020759E-04 (-0.2824396E-06) number of electron 326.0000052 magnetization augmentation part 9.1823268 magnetization Broyden mixing: rms(total) = 0.22599E-03 rms(broyden)= 0.22584E-03 rms(prec ) = 0.23855E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7354 7.7723 4.1129 2.8762 2.3316 2.3316 1.0780 1.0780 1.1966 1.1966 1.2379 1.2379 0.9595 0.9595 1.0143 1.0143 0.9137 0.9137 0.9246 0.8771 0.6815 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23152.64809429 -Hartree energ DENC = -37871.88342870 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.06455047 PAW double counting = 34934.53625747 -34264.97779825 entropy T*S EENTRO = 0.00317458 eigenvalues EBANDS = -2569.02008892 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.74736484 eV energy without entropy = -445.75053943 energy(sigma->0) = -445.74842304 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 944 total energy-change (2. order) :-0.3452864E-05 (-0.5372017E-07) number of electron 326.0000052 magnetization augmentation part 9.1823268 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23152.64809429 -Hartree energ DENC = -37871.86624064 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.06440969 PAW double counting = 34934.70945365 -34265.15075326 entropy T*S EENTRO = 0.00317458 eigenvalues EBANDS = -2569.03738081 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.74736830 eV energy without entropy = -445.75054288 energy(sigma->0) = -445.74842649 -------------------------------------------------------------------------------------------------------- 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 -89.2622 2 -89.3025 3 -89.2571 4 -89.2878 5 -89.5860 6 -89.5431 7 -89.1837 8 -89.6181 9 -89.1762 10 -89.6119 11 -91.4504 12 -89.2247 13 -89.2707 14 -89.2388 15 -89.3151 16 -89.5760 17 -89.5506 18 -89.2998 19 -89.6149 20 -89.3046 21 -89.6215 22 -89.2548 23 -89.3266 24 -89.2583 25 -89.2809 26 -89.7462 27 -89.5295 28 -89.1479 29 -89.6180 30 -89.1664 31 -89.6116 32 -89.2343 33 -89.2769 34 -89.2395 35 -89.3239 36 -89.5031 37 -89.8115 38 -89.3292 39 -89.6064 40 -89.3588 41 -89.6220 42 -91.3647 43 -76.8778 44 -76.4876 45 -76.4320 46 -76.4360 47 -76.4395 48 -76.3698 49 -76.4340 50 -76.4348 51 -76.4434 52 -76.4222 53 -76.4276 54 -76.4355 55 -76.4856 56 -76.9005 57 -76.4409 58 -76.4311 59 -39.7170 60 -39.7492 61 -39.7783 62 -39.6822 63 -40.3428 64 -39.7801 65 -39.7492 66 -40.4541 67 -39.5869 68 -39.7571 69 -39.7783 70 -39.6760 71 -39.7769 72 -39.7460 73 -39.6501 74 -71.0438 75 -81.6104 76 -81.4838 77 -81.3250 78 -81.8128 79 -79.3614 80 -81.8404 E-fermi : -0.0245 XC(G=0): -5.5337 alpha+bet : -5.7814 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -26.2893 2.00000 2 -26.1030 2.00000 3 -25.8712 2.00000 4 -25.5454 2.00000 5 -25.3825 2.00000 6 -23.6743 2.00000 7 -21.2402 2.00000 8 -21.1661 2.00000 9 -21.1228 2.00000 10 -20.9816 2.00000 11 -20.8830 2.00000 12 -20.7175 2.00000 13 -20.6697 2.00000 14 -20.6566 2.00000 15 -20.6378 2.00000 16 -20.6361 2.00000 17 -20.6345 2.00000 18 -20.6300 2.00000 19 -20.6249 2.00000 20 -20.1997 2.00000 21 -20.1388 2.00000 22 -20.1159 2.00000 23 -16.5220 2.00000 24 -11.8497 2.00000 25 -11.2349 2.00000 26 -11.0577 2.00000 27 -10.7832 2.00000 28 -10.7429 2.00000 29 -10.5933 2.00000 30 -10.3385 2.00000 31 -10.2825 2.00000 32 -10.1701 2.00000 33 -10.0460 2.00000 34 -9.8666 2.00000 35 -9.8544 2.00000 36 -9.7254 2.00000 37 -9.7125 2.00000 38 -9.6286 2.00000 39 -9.6068 2.00000 40 -9.5695 2.00000 41 -9.4892 2.00000 42 -9.3365 2.00000 43 -9.1473 2.00000 44 -9.1426 2.00000 45 -9.0852 2.00000 46 -9.0473 2.00000 47 -8.9115 2.00000 48 -8.8966 2.00000 49 -8.8007 2.00000 50 -8.6849 2.00000 51 -8.6079 2.00000 52 -8.5672 2.00000 53 -8.3077 2.00000 54 -8.2983 2.00000 55 -8.1692 2.00000 56 -8.1029 2.00000 57 -8.0686 2.00000 58 -7.9597 2.00000 59 -7.8476 2.00000 60 -7.7534 2.00000 61 -7.7413 2.00000 62 -7.5071 2.00000 63 -7.4293 2.00000 64 -7.3783 2.00000 65 -7.3049 2.00000 66 -7.2463 2.00000 67 -7.1346 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4.59153 13.65613 8.93104 0.004840 -0.012614 0.049511 2.67014 11.71765 6.12364 0.006777 0.117939 0.019115 2.64507 5.79572 10.21514 0.008461 0.002628 0.005763 4.59523 11.75648 7.49663 0.014007 -0.032863 -0.062734 4.55970 5.81640 8.83143 0.007568 -0.002261 0.006184 4.65019 16.68536 7.97933 -0.012137 -0.330665 0.084093 2.65232 14.99836 5.58853 0.032429 0.530870 0.042785 0.84656 14.94288 2.31089 -0.011072 0.004642 -0.039725 2.56326 4.51230 5.86111 -0.010407 -0.003647 0.008155 0.64542 4.48538 2.34301 -0.007343 0.007134 0.001122 2.78898 14.92224 0.51048 0.017959 0.027566 0.047913 1.02595 15.17983 8.20381 -0.228152 0.222333 -0.122252 2.56231 4.48652 0.44315 -0.008810 -0.001840 -0.001363 0.64850 4.53060 7.74601 -0.009307 0.011626 -0.001753 6.51960 15.02197 5.72603 0.194855 0.270966 -0.013270 4.69606 14.95704 2.31914 0.011856 -0.012946 -0.040196 6.39404 4.51374 5.86405 -0.007330 -0.001876 0.002594 4.47889 4.49065 2.34291 -0.006052 0.008368 0.001812 6.59154 14.95914 0.47515 -0.017936 0.053768 0.042734 4.52716 15.07633 8.03569 -0.037966 0.397377 0.076079 6.39367 4.48759 0.44143 -0.003531 0.014839 -0.005972 4.47898 4.52249 7.74776 -0.008417 0.005360 -0.003305 0.09140 15.02560 1.64479 -0.003305 0.020243 0.034041 7.15231 4.43556 6.51896 0.009569 0.004854 0.001359 1.40190 4.40005 1.68836 0.008360 0.009807 0.001939 2.01662 15.03646 1.15029 0.027270 -0.030476 -0.019845 0.23936 15.69946 7.93671 0.166646 -0.116784 0.051024 7.15021 4.40252 1.09625 0.005575 0.008661 -0.003042 1.40775 4.44464 7.09297 0.008898 0.009593 0.002287 7.18232 15.73185 5.58423 -0.225629 -0.175066 0.020513 3.93110 15.02862 1.65724 0.020262 -0.003375 0.055311 3.32160 4.42991 6.51498 0.009061 0.009673 0.002766 5.23530 4.40658 1.68798 0.004761 0.006589 0.001867 5.83401 15.04156 1.14072 0.013876 -0.007166 -0.021203 3.31873 4.40336 1.09819 0.006989 0.007842 -0.001958 5.23805 4.44001 7.09394 0.009251 0.006640 0.002008 3.17963 19.16123 7.24188 -0.005664 0.549748 0.106993 3.73007 17.36452 6.64258 0.021361 0.180841 -0.129259 6.16323 17.14130 7.77251 0.107534 -0.089954 0.179564 2.66791 17.23164 4.14890 0.152049 0.113096 -0.212230 4.12111 17.36622 9.31370 -0.005570 -0.103099 0.034288 1.06341 17.00032 6.08559 -0.065008 0.098080 0.072190 3.14020 20.10399 7.42996 -0.023766 -0.611327 -0.105896 4.72142 18.00884 5.78265 -0.170307 -0.002720 -0.160677 ----------------------------------------------------------------------------------- total drift: 0.038742 0.028118 0.025666 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -445.7473682959 eV energy without entropy= -445.7505428751 energy(sigma->0) = -445.74842649 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.925 0.057 1.705 2 0.722 0.931 0.062 1.714 3 0.723 0.927 0.057 1.707 4 0.722 0.934 0.062 1.719 5 0.705 0.926 0.156 1.787 6 0.708 0.934 0.150 1.791 7 0.724 0.944 0.060 1.728 8 0.706 0.915 0.147 1.769 9 0.723 0.946 0.061 1.730 10 0.706 0.917 0.148 1.770 11 0.629 0.955 0.488 2.072 12 0.724 0.929 0.058 1.710 13 0.722 0.934 0.063 1.719 14 0.724 0.926 0.057 1.708 15 0.722 0.927 0.061 1.711 16 0.708 0.930 0.150 1.789 17 0.706 0.927 0.159 1.792 18 0.723 0.928 0.057 1.708 19 0.706 0.916 0.148 1.770 20 0.724 0.923 0.056 1.703 21 0.706 0.915 0.147 1.768 22 0.723 0.926 0.057 1.707 23 0.722 0.931 0.062 1.714 24 0.723 0.925 0.057 1.705 25 0.722 0.934 0.062 1.718 26 0.708 0.915 0.153 1.776 27 0.708 0.928 0.150 1.786 28 0.723 0.949 0.061 1.733 29 0.706 0.916 0.148 1.770 30 0.723 0.945 0.060 1.729 31 0.706 0.917 0.147 1.770 32 0.724 0.929 0.058 1.711 33 0.722 0.933 0.062 1.718 34 0.724 0.927 0.057 1.708 35 0.722 0.927 0.061 1.711 36 0.708 0.936 0.151 1.795 37 0.706 0.913 0.152 1.772 38 0.722 0.929 0.058 1.709 39 0.706 0.918 0.148 1.772 40 0.722 0.926 0.057 1.705 41 0.706 0.915 0.148 1.769 42 0.627 0.954 0.487 2.068 43 1.237 2.969 0.005 4.212 44 1.247 2.932 0.009 4.188 45 1.247 2.932 0.009 4.188 46 1.247 2.931 0.009 4.187 47 1.247 2.935 0.009 4.191 48 1.247 2.934 0.010 4.192 49 1.247 2.931 0.009 4.187 50 1.247 2.932 0.009 4.188 51 1.246 2.934 0.010 4.190 52 1.247 2.931 0.009 4.187 53 1.247 2.932 0.009 4.188 54 1.247 2.931 0.009 4.187 55 1.247 2.932 0.009 4.188 56 1.236 2.967 0.005 4.209 57 1.247 2.931 0.009 4.187 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 0.144 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 0.154 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 0.138 0.007 0.001 0.145 74 0.989 2.063 0.019 3.070 75 1.474 3.753 0.006 5.232 76 1.475 3.751 0.006 5.233 77 1.476 3.747 0.006 5.228 78 1.473 3.755 0.005 5.233 79 1.473 3.739 0.008 5.219 80 1.494 3.633 0.010 5.136 -------------------------------------------------- tot 61.79 110.52 5.01 177.31 total amount of memory used by VASP MPI-rank0 810201. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9186. 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): 724.512 User time (sec): 722.816 System time (sec): 1.696 Elapsed time (sec): 724.653 Maximum memory used (kb): 1587064. Average memory used (kb): N/A Minor page faults: 167296 Major page faults: 0 Voluntary context switches: 7944