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 20:30:43 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 0.73 0.32 0.75 0.72 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE F 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE F 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06 0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06 1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06 1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 2 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE F 08Apr2002 : energy of atom 5 EATOM= -659.6475 kinetic energy error for atom= 0.1978 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.849 0.308 0.063- 13 2.36 3 2.37 24 2.37 19 2.38 2 0.850 0.385 0.444- 4 2.35 25 2.35 12 2.35 18 2.37 3 0.099 0.308 0.192- 4 2.36 22 2.37 1 2.37 10 2.39 4 0.099 0.384 0.318- 9 2.34 2 2.35 23 2.35 3 2.36 5 0.856 0.540 0.437- 51 1.68 6 2.35 27 2.35 18 2.38 6 0.102 0.537 0.307- 44 1.69 26 2.35 9 2.35 5 2.35 7 0.850 0.459 0.065- 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 0.100 0.459 0.192- 4 2.34 28 2.35 6 2.35 7 2.35 10 0.095 0.229 0.314- 46 1.69 29 2.36 8 2.36 3 2.39 11 0.319 0.655 0.521- 76 1.58 43 1.60 78 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 35 2.35 15 2.35 1 2.36 14 0.099 0.309 0.694- 12 2.37 32 2.37 15 2.37 21 2.39 15 0.100 0.388 0.813- 13 2.35 33 2.35 14 2.37 20 2.39 16 0.851 0.538 0.948- 55 1.69 17 2.35 37 2.36 7 2.37 17 0.105 0.542 0.827- 48 1.67 36 2.33 16 2.35 20 2.40 18 0.851 0.464 0.564- 20 2.37 40 2.37 2 2.37 5 2.38 19 0.845 0.229 0.942- 57 1.69 21 2.36 41 2.36 1 2.38 20 0.100 0.467 0.693- 38 2.37 18 2.37 15 2.39 17 2.40 21 0.096 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.39 22 0.349 0.308 0.063- 33 2.36 3 2.37 24 2.37 39 2.38 23 0.349 0.386 0.444- 4 2.35 25 2.35 32 2.36 38 2.37 24 0.599 0.308 0.193- 25 2.36 22 2.37 1 2.37 31 2.39 25 0.600 0.384 0.319- 30 2.34 2 2.35 23 2.35 24 2.36 26 0.355 0.538 0.430- 43 1.69 6 2.35 27 2.35 38 2.37 27 0.609 0.539 0.309- 52 1.69 26 2.35 5 2.35 30 2.36 28 0.352 0.458 0.069- 36 2.34 33 2.34 9 2.35 30 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 0.193- 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 0.565- 23 2.36 34 2.37 14 2.37 29 2.39 33 0.350 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- 33 2.35 13 2.35 34 2.36 40 2.38 36 0.351 0.536 0.953- 47 1.69 17 2.33 28 2.34 37 2.35 37 0.598 0.539 0.825- 56 1.68 36 2.35 16 2.36 40 2.38 38 0.349 0.464 0.564- 40 2.36 20 2.37 23 2.37 26 2.37 39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38 40 0.600 0.464 0.691- 38 2.36 18 2.37 35 2.38 37 2.38 41 0.595 0.230 0.815- 58 1.69 39 2.36 19 2.36 34 2.39 42 0.601 0.659 0.738- 77 1.59 75 1.59 56 1.60 74 1.79 43 0.353 0.593 0.518- 11 1.60 26 1.69 44 0.111 0.590 0.212- 59 1.01 6 1.69 45 0.335 0.178 0.541- 68 1.00 29 1.69 46 0.084 0.177 0.216- 61 1.00 10 1.69 47 0.365 0.589 0.047- 62 1.01 36 1.69 48 0.143 0.602 0.766- 63 0.98 17 1.67 49 0.334 0.177 0.041- 71 1.00 39 1.69 50 0.085 0.179 0.714- 65 1.01 21 1.69 51 0.858 0.592 0.533- 66 0.98 5 1.68 52 0.614 0.591 0.214- 67 1.01 27 1.69 53 0.834 0.178 0.541- 60 1.01 8 1.69 54 0.585 0.178 0.216- 69 1.00 31 1.69 55 0.860 0.590 0.044- 70 1.01 16 1.69 56 0.593 0.596 0.743- 42 1.60 37 1.68 57 0.835 0.177 0.041- 64 1.00 19 1.69 58 0.585 0.179 0.715- 72 1.01 41 1.69 59 0.012 0.593 0.151- 44 1.01 60 0.933 0.175 0.601- 53 1.01 61 0.183 0.174 0.156- 46 1.00 62 0.264 0.594 0.106- 47 1.01 63 0.048 0.620 0.722- 48 0.98 64 0.933 0.174 0.101- 57 1.00 65 0.184 0.176 0.654- 50 1.01 66 0.938 0.621 0.518- 51 0.98 67 0.514 0.594 0.153- 52 1.01 68 0.434 0.175 0.601- 45 1.00 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 0.684 0.175 0.654- 58 1.01 73 0.430 0.755 0.657- 79 0.96 74 0.473 0.687 0.617- 80 1.51 11 1.76 42 1.79 75 0.794 0.680 0.716- 42 1.59 76 0.315 0.681 0.388- 11 1.58 77 0.535 0.683 0.865- 42 1.59 78 0.127 0.669 0.574- 11 1.61 79 0.429 0.792 0.667- 73 0.96 80 0.609 0.699 0.521- 74 1.51 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) 0.849204280 0.307688460 0.063300330 0.849823520 0.385195980 0.444242250 0.099195520 0.307538200 0.192442130 0.099235570 0.383614900 0.318285450 0.856319340 0.540247220 0.437103100 0.102144440 0.537396770 0.307092240 0.850466080 0.459004020 0.065257170 0.845359320 0.229766420 0.442069850 0.099620650 0.458624770 0.192239060 0.095220110 0.229040070 0.314044380 0.318758920 0.655314650 0.521136550 0.849478280 0.308025370 0.565326110 0.849797400 0.384214450 0.938436840 0.099498370 0.309116450 0.693750520 0.100141350 0.387557850 0.812818440 0.851153720 0.538016640 0.947876620 0.105145030 0.542164730 0.826842750 0.851079090 0.463634110 0.563511200 0.845371990 0.229014300 0.942472910 0.099861150 0.466611770 0.692517230 0.095585710 0.230092100 0.815039370 0.349135010 0.307664060 0.063301610 0.349087980 0.385699460 0.443986410 0.599101100 0.307829270 0.192523630 0.599869110 0.383947340 0.318686920 0.354664100 0.537856090 0.429994310 0.608680690 0.538598240 0.308608810 0.351633310 0.458241840 0.068700270 0.345250450 0.229727170 0.441897610 0.602585730 0.459329770 0.193462420 0.595340560 0.229316900 0.314150020 0.348917580 0.308240310 0.564710770 0.349818250 0.384277070 0.939278160 0.598954900 0.308415420 0.693079390 0.599356000 0.386277240 0.812945400 0.351140870 0.536155900 0.952747810 0.597866910 0.539055950 0.824604590 0.349305270 0.463744430 0.564155820 0.345526480 0.228990210 0.942623470 0.600249990 0.464273690 0.690869970 0.595335590 0.229723150 0.814823770 0.601116150 0.658723970 0.738300890 0.352677290 0.593023190 0.518167080 0.110963320 0.590207400 0.211843390 0.334705180 0.178170730 0.540599480 0.084334700 0.177181530 0.216179220 0.364724930 0.589189990 0.046745430 0.143023000 0.601909070 0.766325720 0.334466430 0.177303950 0.040906760 0.084690080 0.179222240 0.714425520 0.857564250 0.592035390 0.533339160 0.613555920 0.591337620 0.213521520 0.834444430 0.178266850 0.540903900 0.584678690 0.177542350 0.216057620 0.860476260 0.590414490 0.044201270 0.593320930 0.595584310 0.742686560 0.834560860 0.177321360 0.040743140 0.584605840 0.178680210 0.714730060 0.012069070 0.593143930 0.150515240 0.933448540 0.175273060 0.601323650 0.183123320 0.173872290 0.155804270 0.263953840 0.593753540 0.105573060 0.048368460 0.619509790 0.722207800 0.933366440 0.173990770 0.101106000 0.183962190 0.175783360 0.654335380 0.937537770 0.621413180 0.517743520 0.513553010 0.593716770 0.152676940 0.433655810 0.174920980 0.600948300 0.683478260 0.174222870 0.155691840 0.761628310 0.594122550 0.105194180 0.433278130 0.174061310 0.101284030 0.683735290 0.175469930 0.654442460 0.430214410 0.754677660 0.657282240 0.472897800 0.686681870 0.617086650 0.794438720 0.679505300 0.716222340 0.314992410 0.681017810 0.387883730 0.535376470 0.683281630 0.864858820 0.127360860 0.669365740 0.573500470 0.428611380 0.792276230 0.667235190 0.608804280 0.699016330 0.520702800 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) 0.84920428 0.30768846 0.06330033 0.84982352 0.38519598 0.44424225 0.09919552 0.30753820 0.19244213 0.09923557 0.38361490 0.31828545 0.85631934 0.54024722 0.43710310 0.10214444 0.53739677 0.30709224 0.85046608 0.45900402 0.06525717 0.84535932 0.22976642 0.44206985 0.09962065 0.45862477 0.19223906 0.09522011 0.22904007 0.31404438 0.31875892 0.65531465 0.52113655 0.84947828 0.30802537 0.56532611 0.84979740 0.38421445 0.93843684 0.09949837 0.30911645 0.69375052 0.10014135 0.38755785 0.81281844 0.85115372 0.53801664 0.94787662 0.10514503 0.54216473 0.82684275 0.85107909 0.46363411 0.56351120 0.84537199 0.22901430 0.94247291 0.09986115 0.46661177 0.69251723 0.09558571 0.23009210 0.81503937 0.34913501 0.30766406 0.06330161 0.34908798 0.38569946 0.44398641 0.59910110 0.30782927 0.19252363 0.59986911 0.38394734 0.31868692 0.35466410 0.53785609 0.42999431 0.60868069 0.53859824 0.30860881 0.35163331 0.45824184 0.06870027 0.34525045 0.22972717 0.44189761 0.60258573 0.45932977 0.19346242 0.59534056 0.22931690 0.31415002 0.34891758 0.30824031 0.56471077 0.34981825 0.38427707 0.93927816 0.59895490 0.30841542 0.69307939 0.59935600 0.38627724 0.81294540 0.35114087 0.53615590 0.95274781 0.59786691 0.53905595 0.82460459 0.34930527 0.46374443 0.56415582 0.34552648 0.22899021 0.94262347 0.60024999 0.46427369 0.69086997 0.59533559 0.22972315 0.81482377 0.60111615 0.65872397 0.73830089 0.35267729 0.59302319 0.51816708 0.11096332 0.59020740 0.21184339 0.33470518 0.17817073 0.54059948 0.08433470 0.17718153 0.21617922 0.36472493 0.58918999 0.04674543 0.14302300 0.60190907 0.76632572 0.33446643 0.17730395 0.04090676 0.08469008 0.17922224 0.71442552 0.85756425 0.59203539 0.53333916 0.61355592 0.59133762 0.21352152 0.83444443 0.17826685 0.54090390 0.58467869 0.17754235 0.21605762 0.86047626 0.59041449 0.04420127 0.59332093 0.59558431 0.74268656 0.83456086 0.17732136 0.04074314 0.58460584 0.17868021 0.71473006 0.01206907 0.59314393 0.15051524 0.93344854 0.17527306 0.60132365 0.18312332 0.17387229 0.15580427 0.26395384 0.59375354 0.10557306 0.04836846 0.61950979 0.72220780 0.93336644 0.17399077 0.10110600 0.18396219 0.17578336 0.65433538 0.93753777 0.62141318 0.51774352 0.51355301 0.59371677 0.15267694 0.43365581 0.17492098 0.60094830 0.68347826 0.17422287 0.15569184 0.76162831 0.59412255 0.10519418 0.43327813 0.17406131 0.10128403 0.68373529 0.17546993 0.65444246 0.43021441 0.75467766 0.65728224 0.47289780 0.68668187 0.61708665 0.79443872 0.67950530 0.71622234 0.31499241 0.68101781 0.38788373 0.53537647 0.68328163 0.86485882 0.12736086 0.66936574 0.57350047 0.42861138 0.79227623 0.66723519 0.60880428 0.69901633 0.52070280 position of ions in cartesian coordinates (Angst): 6.50753732 7.79257948 0.68600213 6.51228262 9.75555043 4.81436877 0.76014519 7.78877396 2.08554540 0.76045210 9.71550768 3.44934218 6.56206073 13.68240914 4.73699994 0.78274306 13.61021808 3.32803845 6.51720662 11.62482761 0.70720892 6.47807301 5.81911031 4.79082590 0.76340300 11.61522265 2.08334468 0.72968122 5.80071462 3.40338060 2.44268148 16.59662989 5.64769229 6.50963701 7.80111213 6.12658604 6.51208246 9.73069200 10.17008403 0.76246596 7.82874504 7.51835476 0.76739318 9.81536762 8.80872477 6.52247607 13.62591703 10.27238538 0.80573688 13.73097238 8.96070986 6.52190417 11.74209020 6.10691739 6.47817010 5.80006196 10.21382397 0.76524598 11.81750301 7.50498928 0.73248285 5.82735854 8.83279356 2.67545650 7.79196152 0.68601601 2.67509610 9.76830166 4.81159616 4.59097164 7.79614566 2.08642863 4.59685698 9.72392712 3.45369301 2.71782646 13.62185091 4.65996014 4.66438100 13.64064675 3.34447391 2.69460122 11.60552449 0.74452269 2.64568872 5.81811625 4.78895929 4.61767471 11.63307762 2.09660255 4.56215425 5.80772567 3.40452545 2.67379031 7.80655574 6.11991744 2.68069223 9.73227793 10.17920163 4.58985129 7.81099061 7.51108155 4.59292496 9.78293464 8.81010067 2.69082760 13.57879155 10.32517573 4.58151392 13.65223880 8.93645434 2.67676121 11.74488418 6.11390330 2.64780397 5.79945186 10.21545563 4.59977570 11.75828833 7.48713749 4.56211616 5.81801444 8.83045705 4.60641317 16.68297501 8.00115870 2.70260134 15.01902391 5.61551137 0.85032302 14.94771065 2.29580190 2.56487926 4.51238754 5.85861712 0.64626524 4.48733487 2.34279041 2.79492361 14.92194352 0.50659238 1.09599955 15.24406949 8.30487107 2.56304970 4.49043530 0.44331719 0.64898855 4.53901829 7.74241511 6.57160060 14.99400669 5.77993515 4.70174037 14.97633483 2.31398823 6.39443111 4.51482190 5.86191620 4.48045127 4.49647306 2.34147260 6.59391563 14.95295546 0.47902066 4.54667762 15.08388735 8.04868735 6.39532333 4.49087623 0.44154400 4.47989301 4.52529073 7.74571549 0.09248649 15.02208180 1.63117279 7.15310951 4.43900057 6.51670074 1.40329231 4.40352439 1.68849138 2.02270467 15.03752090 1.14412270 0.37065235 15.68982884 7.82675370 7.15248037 4.40652504 1.09571201 1.40972066 4.45192453 7.09120264 7.18444569 15.73803448 5.61092114 3.93540807 15.03658966 1.65459969 3.32314784 4.43008372 6.51263297 5.23756225 4.41240325 1.68727295 5.83643390 15.04686653 1.14001668 3.32025364 4.40831155 1.09764137 5.23953190 4.44398654 7.09236309 3.29677605 19.11311735 7.12313853 3.62386313 17.39104238 6.68752847 6.08786336 17.20928713 7.76188772 2.41381834 17.24759326 4.20359683 4.10264343 17.30492722 9.37269990 0.97597901 16.95249060 6.21517370 3.28449187 20.06534626 7.23100124 4.66532808 17.70342738 5.64299163 -------------------------------------------------------------------------------------------------------- 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 810238. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9223. 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 2369 Maximum index for augmentation-charges 4210 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.138 Maximum number of real-space cells 4x 2x 3 Maximum number of reciprocal cells 2x 5x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.2101029E+04 (-0.1160377E+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 = 23436.17950520 -Hartree energ DENC = -37613.16641201 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.29972710 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02604757 eigenvalues EBANDS = -532.34502227 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2101.02910334 eV energy without entropy = 2101.05515091 energy(sigma->0) = 2101.03778587 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2128 total energy-change (2. order) :-0.2238713E+04 (-0.2151119E+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 = 23436.17950520 -Hartree energ DENC = -37613.16641201 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.29972710 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00617553 eigenvalues EBANDS = -2771.08979327 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -137.68344456 eV energy without entropy = -137.68962008 energy(sigma->0) = -137.68550306 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) :-0.3245625E+03 (-0.3213029E+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 = 23436.17950520 -Hartree energ DENC = -37613.16641201 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.29972710 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00328791 eigenvalues EBANDS = -3095.64943852 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -462.24597743 eV energy without entropy = -462.24926534 energy(sigma->0) = -462.24707340 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) :-0.1255686E+02 (-0.1249362E+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 = 23436.17950520 -Hartree energ DENC = -37613.16641201 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.29972710 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00346427 eigenvalues EBANDS = -3108.20647465 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -474.80283720 eV energy without entropy = -474.80630147 energy(sigma->0) = -474.80399196 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2088 total energy-change (2. order) :-0.4538892E+00 (-0.4535310E+00) number of electron 326.0000086 magnetization augmentation part 11.8096113 magnetization Broyden mixing: rms(total) = 0.42115E+01 rms(broyden)= 0.42073E+01 rms(prec ) = 0.43655E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23436.17950520 -Hartree energ DENC = -37613.16641201 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.29972710 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00347179 eigenvalues EBANDS = -3108.66037140 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -475.25672642 eV energy without entropy = -475.26019822 energy(sigma->0) = -475.25788369 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2008 total energy-change (2. order) : 0.2922803E+02 (-0.1257332E+02) number of electron 326.0000080 magnetization augmentation part 9.4756700 magnetization Broyden mixing: rms(total) = 0.24829E+01 rms(broyden)= 0.24820E+01 rms(prec ) = 0.25095E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0700 1.0700 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23436.17950520 -Hartree energ DENC = -38004.78743228 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.14432844 PAW double counting = 19894.11021704 -19224.63578687 entropy T*S EENTRO = 0.00388299 eigenvalues EBANDS = -2706.92528413 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.02869538 eV energy without entropy = -446.03257838 energy(sigma->0) = -446.02998972 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1744 total energy-change (2. order) :-0.1511654E+00 (-0.1574896E+01) number of electron 326.0000080 magnetization augmentation part 8.9182953 magnetization Broyden mixing: rms(total) = 0.10504E+01 rms(broyden)= 0.10502E+01 rms(prec ) = 0.10753E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1983 1.1983 1.1983 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23436.17950520 -Hartree energ DENC = -38072.80118504 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.00217916 PAW double counting = 28244.92506355 -27575.51590827 entropy T*S EENTRO = 0.00330994 eigenvalues EBANDS = -2644.85469952 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.17986077 eV energy without entropy = -446.18317071 energy(sigma->0) = -446.18096408 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 2096 total energy-change (2. order) : 0.4994900E+00 (-0.1858058E+00) number of electron 326.0000081 magnetization augmentation part 9.1403882 magnetization Broyden mixing: rms(total) = 0.44722E+00 rms(broyden)= 0.44718E+00 rms(prec ) = 0.46066E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4726 1.0402 1.0402 2.3372 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23436.17950520 -Hartree energ DENC = -38087.42900469 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.93574864 PAW double counting = 31608.97395136 -30939.31226907 entropy T*S EENTRO = 0.00317589 eigenvalues EBANDS = -2631.91335226 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.68037073 eV energy without entropy = -445.68354662 energy(sigma->0) = -445.68142936 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 1904 total energy-change (2. order) : 0.5098548E-01 (-0.5123837E-01) number of electron 326.0000081 magnetization augmentation part 9.1970303 magnetization Broyden mixing: rms(total) = 0.84658E-01 rms(broyden)= 0.84619E-01 rms(prec ) = 0.89956E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4321 2.5006 1.0904 1.0904 1.0471 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23436.17950520 -Hartree energ DENC = -38134.12773230 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.07544175 PAW double counting = 34630.10552608 -33960.64588529 entropy T*S EENTRO = 0.00320073 eigenvalues EBANDS = -2589.10131562 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.62938525 eV energy without entropy = -445.63258598 energy(sigma->0) = -445.63045216 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) :-0.9010198E-02 (-0.1250922E-01) number of electron 326.0000081 magnetization augmentation part 9.1530009 magnetization Broyden mixing: rms(total) = 0.49960E-01 rms(broyden)= 0.49921E-01 rms(prec ) = 0.53645E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4533 2.4155 1.7470 0.9737 1.0650 1.0650 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23436.17950520 -Hartree energ DENC = -38144.92280842 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.83185465 PAW double counting = 35018.45810425 -34348.95922089 entropy T*S EENTRO = 0.00319196 eigenvalues EBANDS = -2579.11089641 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.63839545 eV energy without entropy = -445.64158741 energy(sigma->0) = -445.63945943 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.4265215E-02 (-0.2029847E-02) number of electron 326.0000081 magnetization augmentation part 9.1666334 magnetization Broyden mixing: rms(total) = 0.19152E-01 rms(broyden)= 0.19135E-01 rms(prec ) = 0.22806E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4324 2.5218 1.9247 0.9846 1.0813 1.0411 1.0411 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23436.17950520 -Hartree energ DENC = -38144.00081759 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.71428406 PAW double counting = 34878.47469099 -34208.84964429 entropy T*S EENTRO = 0.00317851 eigenvalues EBANDS = -2580.04573175 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.64266066 eV energy without entropy = -445.64583917 energy(sigma->0) = -445.64372017 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 1896 total energy-change (2. order) :-0.2304701E-02 (-0.5450054E-03) number of electron 326.0000081 magnetization augmentation part 9.1698183 magnetization Broyden mixing: rms(total) = 0.11512E-01 rms(broyden)= 0.11507E-01 rms(prec ) = 0.14798E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4993 2.8025 2.4597 0.9409 1.1066 1.1066 1.0396 1.0396 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23436.17950520 -Hartree energ DENC = -38146.43342593 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.86658320 PAW double counting = 34874.31160803 -34204.68751143 entropy T*S EENTRO = 0.00317725 eigenvalues EBANDS = -2577.76677590 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.64496536 eV energy without entropy = -445.64814262 energy(sigma->0) = -445.64602445 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 1912 total energy-change (2. order) :-0.2540662E-02 (-0.3299769E-03) number of electron 326.0000081 magnetization augmentation part 9.1641015 magnetization Broyden mixing: rms(total) = 0.67775E-02 rms(broyden)= 0.67713E-02 rms(prec ) = 0.91614E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4024 2.6857 2.3563 1.0260 1.0260 1.0678 1.0678 0.9950 0.9950 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23436.17950520 -Hartree energ DENC = -38148.36767177 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.97041703 PAW double counting = 34852.27035074 -34182.63809489 entropy T*S EENTRO = 0.00317314 eigenvalues EBANDS = -2575.94705968 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.64750603 eV energy without entropy = -445.65067916 energy(sigma->0) = -445.64856374 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 2008 total energy-change (2. order) :-0.7473204E-03 (-0.4909373E-04) number of electron 326.0000081 magnetization augmentation part 9.1667497 magnetization Broyden mixing: rms(total) = 0.47948E-02 rms(broyden)= 0.47926E-02 rms(prec ) = 0.73552E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4049 2.7875 2.2684 1.5590 1.0405 1.0405 1.1167 1.1167 0.9694 0.7451 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23436.17950520 -Hartree energ DENC = -38148.18475818 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.96083848 PAW double counting = 34847.22506954 -34177.59430971 entropy T*S EENTRO = 0.00317323 eigenvalues EBANDS = -2576.11964613 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.64825335 eV energy without entropy = -445.65142658 energy(sigma->0) = -445.64931109 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 1944 total energy-change (2. order) :-0.2065133E-02 (-0.5424758E-04) number of electron 326.0000081 magnetization augmentation part 9.1667390 magnetization Broyden mixing: rms(total) = 0.32194E-02 rms(broyden)= 0.32165E-02 rms(prec ) = 0.50949E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4876 3.3546 2.4368 2.2431 0.9960 0.9960 1.0578 1.0578 1.0916 0.8968 0.7451 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23436.17950520 -Hartree energ DENC = -38148.62463876 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.98951568 PAW double counting = 34838.90981023 -34169.28951314 entropy T*S EENTRO = 0.00317312 eigenvalues EBANDS = -2575.70004502 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.65031848 eV energy without entropy = -445.65349160 energy(sigma->0) = -445.65137619 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1896 total energy-change (2. order) :-0.2336736E-02 (-0.4266432E-04) number of electron 326.0000081 magnetization augmentation part 9.1673967 magnetization Broyden mixing: rms(total) = 0.31892E-02 rms(broyden)= 0.31880E-02 rms(prec ) = 0.38996E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5232 3.7760 2.5039 2.5039 1.0049 1.0049 1.0375 1.0375 1.0630 1.0630 0.9826 0.7782 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23436.17950520 -Hartree energ DENC = -38148.71444986 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.99643405 PAW double counting = 34827.82980325 -34158.21107090 entropy T*S EENTRO = 0.00317192 eigenvalues EBANDS = -2575.61792308 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.65265522 eV energy without entropy = -445.65582714 energy(sigma->0) = -445.65371252 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 2032 total energy-change (2. order) :-0.1051134E-02 (-0.2959816E-04) number of electron 326.0000081 magnetization augmentation part 9.1685928 magnetization Broyden mixing: rms(total) = 0.19695E-02 rms(broyden)= 0.19676E-02 rms(prec ) = 0.23940E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5318 4.1289 2.5318 2.5318 1.1736 1.1736 1.0542 1.0542 1.0071 0.9841 0.9841 0.8793 0.8793 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23436.17950520 -Hartree energ DENC = -38148.55775175 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.99543065 PAW double counting = 34833.58346041 -34163.96400327 entropy T*S EENTRO = 0.00317169 eigenvalues EBANDS = -2575.77539348 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.65370635 eV energy without entropy = -445.65687804 energy(sigma->0) = -445.65476358 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 1960 total energy-change (2. order) :-0.5662702E-03 (-0.1708755E-04) number of electron 326.0000081 magnetization augmentation part 9.1681603 magnetization Broyden mixing: rms(total) = 0.23050E-02 rms(broyden)= 0.23033E-02 rms(prec ) = 0.25254E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6103 5.1278 2.7377 2.2629 1.9428 1.0066 1.0066 1.0006 1.0006 1.0771 1.0771 1.0177 0.8383 0.8383 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23436.17950520 -Hartree energ DENC = -38148.37718744 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.99535195 PAW double counting = 34842.30718150 -34172.68747291 entropy T*S EENTRO = 0.00317174 eigenvalues EBANDS = -2575.95669687 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.65427262 eV energy without entropy = -445.65744436 energy(sigma->0) = -445.65532987 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1688 total energy-change (2. order) :-0.2506455E-03 (-0.4514886E-05) number of electron 326.0000081 magnetization augmentation part 9.1679287 magnetization Broyden mixing: rms(total) = 0.16043E-02 rms(broyden)= 0.16040E-02 rms(prec ) = 0.17463E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7036 6.3358 2.9910 2.3775 2.3775 1.0482 1.0482 0.9481 0.9481 0.9806 0.9806 1.0182 1.0182 0.8893 0.8893 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23436.17950520 -Hartree energ DENC = -38148.21208200 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.99223236 PAW double counting = 34843.91029680 -34174.29000655 entropy T*S EENTRO = 0.00317186 eigenvalues EBANDS = -2576.11951515 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.65452327 eV energy without entropy = -445.65769513 energy(sigma->0) = -445.65558055 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1832 total energy-change (2. order) :-0.1375909E-03 (-0.5413688E-05) number of electron 326.0000081 magnetization augmentation part 9.1680337 magnetization Broyden mixing: rms(total) = 0.55524E-03 rms(broyden)= 0.55350E-03 rms(prec ) = 0.64800E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6780 6.6484 3.0388 2.3740 2.3740 1.0484 1.0484 0.9977 0.9977 1.0728 1.0728 0.9713 0.9713 0.9582 0.8715 0.7241 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23436.17950520 -Hartree energ DENC = -38148.02593298 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.98916785 PAW double counting = 34845.62853393 -34176.00697004 entropy T*S EENTRO = 0.00317207 eigenvalues EBANDS = -2576.30401110 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.65466086 eV energy without entropy = -445.65783292 energy(sigma->0) = -445.65571821 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1104 total energy-change (2. order) :-0.4393853E-04 (-0.7372768E-06) number of electron 326.0000081 magnetization augmentation part 9.1678010 magnetization Broyden mixing: rms(total) = 0.41107E-03 rms(broyden)= 0.41089E-03 rms(prec ) = 0.48814E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6659 6.8450 3.0830 2.4376 2.3147 1.0690 1.0690 1.2526 1.2526 0.9834 0.9834 0.9635 0.9635 0.8818 0.8818 0.8369 0.8369 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23436.17950520 -Hartree energ DENC = -38147.96391731 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.98938283 PAW double counting = 34845.11511189 -34175.49381685 entropy T*S EENTRO = 0.00317207 eigenvalues EBANDS = -2576.36601683 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.65470480 eV energy without entropy = -445.65787687 energy(sigma->0) = -445.65576215 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1136 total energy-change (2. order) :-0.4017643E-04 (-0.3214222E-06) number of electron 326.0000081 magnetization augmentation part 9.1677625 magnetization Broyden mixing: rms(total) = 0.30262E-03 rms(broyden)= 0.30254E-03 rms(prec ) = 0.36334E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7069 7.3425 3.1236 2.4439 2.4439 1.7175 1.0377 1.0377 1.0085 1.0085 1.1261 1.1261 1.0517 1.0517 0.9412 0.9412 0.8076 0.8076 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23436.17950520 -Hartree energ DENC = -38147.88377300 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.98902859 PAW double counting = 34844.03938547 -34174.41791262 entropy T*S EENTRO = 0.00317205 eigenvalues EBANDS = -2576.44602487 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.65474497 eV energy without entropy = -445.65791702 energy(sigma->0) = -445.65580232 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1144 total energy-change (2. order) :-0.3603373E-04 (-0.2042710E-06) number of electron 326.0000081 magnetization augmentation part 9.1677680 magnetization Broyden mixing: rms(total) = 0.20020E-03 rms(broyden)= 0.20015E-03 rms(prec ) = 0.23911E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7439 7.6168 3.5841 2.6054 2.3019 2.3019 1.0653 1.0653 1.2115 1.2115 0.9876 0.9876 0.9471 0.9471 0.9953 0.9953 0.9476 0.8095 0.8095 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23436.17950520 -Hartree energ DENC = -38147.78507511 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.98834701 PAW double counting = 34842.37383429 -34172.75243844 entropy T*S EENTRO = 0.00317201 eigenvalues EBANDS = -2576.54400017 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.65478101 eV energy without entropy = -445.65795302 energy(sigma->0) = -445.65583834 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1104 total energy-change (2. order) :-0.2018175E-04 (-0.2498767E-06) number of electron 326.0000081 magnetization augmentation part 9.1678190 magnetization Broyden mixing: rms(total) = 0.15895E-03 rms(broyden)= 0.15881E-03 rms(prec ) = 0.17748E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7315 7.7536 3.8057 2.8110 2.3177 2.3177 1.0434 1.0434 1.1462 1.1462 0.9966 0.9966 1.1292 1.1292 0.8945 0.8945 0.9118 0.9118 0.8244 0.8244 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23436.17950520 -Hartree energ DENC = -38147.70379170 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.98748264 PAW double counting = 34841.81068412 -34172.18947679 entropy T*S EENTRO = 0.00317199 eigenvalues EBANDS = -2576.62425085 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.65480119 eV energy without entropy = -445.65797318 energy(sigma->0) = -445.65585852 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 992 total energy-change (2. order) :-0.7644740E-05 (-0.1242157E-06) number of electron 326.0000081 magnetization augmentation part 9.1678190 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23436.17950520 -Hartree energ DENC = -38147.67859390 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.98781589 PAW double counting = 34842.01437514 -34172.39317632 entropy T*S EENTRO = 0.00317198 eigenvalues EBANDS = -2576.64978104 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.65480883 eV energy without entropy = -445.65798082 energy(sigma->0) = -445.65586616 -------------------------------------------------------------------------------------------------------- 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 -89.3061 2 -89.3419 3 -89.3027 4 -89.3222 5 -89.6508 6 -89.6085 7 -89.2206 8 -89.6587 9 -89.2193 10 -89.6530 11 -91.5122 12 -89.2646 13 -89.3160 14 -89.2837 15 -89.3816 16 -89.5938 17 -89.5887 18 -89.3463 19 -89.6518 20 -89.3735 21 -89.6627 22 -89.2992 23 -89.3664 24 -89.3074 25 -89.3246 26 -89.8313 27 -89.6022 28 -89.1839 29 -89.6623 30 -89.2188 31 -89.6531 32 -89.2745 33 -89.3224 34 -89.2770 35 -89.3708 36 -89.5128 37 -89.8326 38 -89.3822 39 -89.6475 40 -89.3986 41 -89.6602 42 -91.3455 43 -77.0003 44 -76.5038 45 -76.4731 46 -76.4745 47 -76.4387 48 -76.4157 49 -76.4738 50 -76.4780 51 -76.4996 52 -76.4763 53 -76.4654 54 -76.4735 55 -76.4864 56 -76.8931 57 -76.4778 58 -76.4693 59 -39.7108 60 -39.7856 61 -39.8151 62 -39.6950 63 -40.3944 64 -39.8163 65 -39.7891 66 -40.5540 67 -39.6389 68 -39.7952 69 -39.8136 70 -39.7000 71 -39.8140 72 -39.7827 73 -39.3615 74 -71.1134 75 -81.4757 76 -81.4467 77 -81.2940 78 -81.9019 79 -79.0862 80 -81.8252 E-fermi : -0.0659 XC(G=0): -5.5283 alpha+bet : -5.7814 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -26.2448 2.00000 2 -26.0040 2.00000 3 -25.7515 2.00000 4 -25.4959 2.00000 5 -25.3156 2.00000 6 -23.4460 2.00000 7 -21.2761 2.00000 8 -21.2062 2.00000 9 -21.1630 2.00000 10 -21.0875 2.00000 11 -20.9261 2.00000 12 -20.7797 2.00000 13 -20.7000 2.00000 14 -20.6833 2.00000 15 -20.6777 2.00000 16 -20.6754 2.00000 17 -20.6741 2.00000 18 -20.6702 2.00000 19 -20.6672 2.00000 20 -20.2388 2.00000 21 -20.1782 2.00000 22 -20.1366 2.00000 23 -16.6070 2.00000 24 -11.8889 2.00000 25 -11.2754 2.00000 26 -11.0838 2.00000 27 -10.8231 2.00000 28 -10.7705 2.00000 29 -10.6157 2.00000 30 -10.3766 2.00000 31 -10.3097 2.00000 32 -10.2086 2.00000 33 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2.00000 86 -5.9043 2.00000 87 -5.8555 2.00000 88 -5.7713 2.00000 89 -5.6711 2.00000 90 -5.5918 2.00000 91 -5.4558 2.00000 92 -5.3681 2.00000 93 -5.3320 2.00000 94 -5.2296 2.00000 95 -5.2098 2.00000 96 -5.1579 2.00000 97 -5.0932 2.00000 98 -5.0644 2.00000 99 -4.9317 2.00000 100 -4.8316 2.00000 101 -4.7935 2.00000 102 -4.7289 2.00000 103 -4.6157 2.00000 104 -4.5362 2.00000 105 -4.5077 2.00000 106 -4.4948 2.00000 107 -4.4798 2.00000 108 -4.3785 2.00000 109 -4.3224 2.00000 110 -4.2724 2.00000 111 -4.2344 2.00000 112 -4.2043 2.00000 113 -4.1699 2.00000 114 -4.1640 2.00000 115 -4.1560 2.00000 116 -4.0801 2.00000 117 -4.0569 2.00000 118 -4.0265 2.00000 119 -3.9797 2.00000 120 -3.8939 2.00000 121 -3.8763 2.00000 122 -3.7330 2.00000 123 -3.6833 2.00000 124 -3.6139 2.00000 125 -3.5953 2.00000 126 -3.4003 2.00000 127 -3.3271 2.00000 128 -3.2590 2.00000 129 -3.2536 2.00000 130 -3.2225 2.00000 131 -3.2156 2.00000 132 -3.1951 2.00000 133 -3.1352 2.00000 134 -3.0986 2.00000 135 -3.0492 2.00000 136 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-.160E+02 -.168E-03 -.631E-03 0.298E-03 0.370E+02 -.822E+03 -.527E+02 -.376E+02 0.873E+03 0.584E+02 0.557E+00 -.512E+02 -.565E+01 0.918E-04 -.884E-03 -.937E-04 -.224E+03 -.826E+03 0.307E+03 0.250E+03 0.838E+03 -.333E+03 -.273E+02 -.118E+02 0.261E+02 0.186E-03 -.994E-03 0.720E-04 ----------------------------------------------------------------------------------------------- -.615E+02 0.436E+02 0.274E+02 0.142E-12 0.227E-11 -.114E-12 0.616E+02 -.436E+02 -.273E+02 0.696E-03 -.368E-02 0.783E-06 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.50754 7.79258 0.68600 0.001584 0.010135 0.020927 6.51228 9.75555 4.81437 -0.009064 -0.013327 -0.027095 0.76015 7.78877 2.08555 -0.000036 -0.005040 -0.007722 0.76045 9.71551 3.44934 -0.007495 -0.005426 0.042483 6.56206 13.68241 4.73700 0.005328 -0.048416 -0.047445 0.78274 13.61022 3.32804 0.041029 0.001196 0.031334 6.51721 11.62483 0.70721 0.000847 0.028384 -0.030290 6.47807 5.81911 4.79083 0.002616 -0.000232 -0.014072 0.76340 11.61522 2.08334 -0.014993 -0.021615 -0.064768 0.72968 5.80071 3.40338 0.002972 0.012038 0.015861 2.44268 16.59663 5.64769 -0.187476 0.194126 0.072392 6.50964 7.80111 6.12659 0.007202 -0.008632 0.023043 6.51208 9.73069 10.17008 0.004149 -0.000806 -0.049183 0.76247 7.82875 7.51835 0.005485 -0.004863 -0.026216 0.76739 9.81537 8.80872 -0.009056 -0.025583 0.027753 6.52248 13.62592 10.27239 -0.006360 0.018525 -0.001700 0.80574 13.73097 8.96071 0.060283 -0.026454 0.000977 6.52190 11.74209 6.10692 -0.007864 -0.004904 0.032551 6.47817 5.80006 10.21382 0.003794 0.008669 -0.012505 0.76525 11.81750 7.50499 -0.012821 -0.053631 0.012861 0.73248 5.82736 8.83279 0.004584 0.014286 0.009757 2.67546 7.79196 0.68602 0.003764 -0.012085 0.025601 2.67510 9.76830 4.81160 0.015939 -0.066283 -0.062984 4.59097 7.79615 2.08643 0.000531 0.005171 -0.005979 4.59686 9.72393 3.45369 0.013105 0.005198 0.034670 2.71783 13.62185 4.65996 -0.033274 0.083918 0.037432 4.66438 13.64065 3.34447 -0.056933 0.007802 0.082222 2.69460 11.60552 0.74452 0.021075 -0.017370 0.044076 2.64569 5.81812 4.78896 -0.002242 0.010532 -0.014570 4.61767 11.63308 2.09660 0.026311 -0.008886 -0.030835 4.56215 5.80773 3.40453 0.000678 0.008402 0.009338 2.67379 7.80656 6.11992 -0.003235 -0.028635 0.028077 2.68069 9.73228 10.17920 -0.003984 -0.013809 -0.049663 4.58985 7.81099 7.51108 -0.000866 -0.007549 -0.031650 4.59292 9.78293 8.81010 0.012291 -0.010666 0.048572 2.69083 13.57879 10.32518 0.080207 0.035981 0.000408 4.58151 13.65224 8.93645 0.064662 0.052437 -0.011189 2.67676 11.74488 6.11390 0.003450 0.012463 0.032114 2.64780 5.79945 10.21546 0.000188 0.002049 -0.012659 4.59978 11.75829 7.48714 0.007877 0.015869 0.004492 4.56212 5.81801 8.83046 0.000693 -0.001031 0.018333 4.60641 16.68298 8.00116 -0.050803 0.153628 0.067840 2.70260 15.01902 5.61551 -0.115769 -0.133989 -0.195341 0.85032 14.94771 2.29580 -0.003611 -0.046492 0.036702 2.56488 4.51239 5.85862 -0.006784 0.021605 0.004319 0.64627 4.48733 2.34279 -0.002262 0.017697 0.000669 2.79492 14.92194 0.50659 0.029701 -0.021236 0.028600 1.09600 15.24407 8.30487 -0.220794 -0.170910 -0.098133 2.56305 4.49044 0.44332 -0.002429 0.009080 -0.000214 0.64899 4.53902 7.74242 -0.003341 0.019641 0.001664 6.57160 14.99401 5.77994 0.112091 0.096467 -0.006305 4.70174 14.97633 2.31399 0.027601 -0.044572 0.018905 6.39443 4.51482 5.86192 -0.002540 0.008124 0.000380 4.48045 4.49647 2.34147 -0.002674 0.012892 0.001842 6.59392 14.95296 0.47902 0.016740 0.009022 -0.014835 4.54668 15.08389 8.04869 -0.045036 -0.161256 0.051945 6.39532 4.49088 0.44154 -0.001328 0.012150 -0.002990 4.47989 4.52529 7.74572 -0.002245 0.010904 0.001088 0.09249 15.02208 1.63117 -0.028272 0.036979 -0.001934 7.15311 4.43900 6.51670 0.007228 -0.001986 0.003389 1.40329 4.40352 1.68849 0.006267 0.002064 -0.000561 2.02270 15.03752 1.14412 -0.012563 0.011532 0.015056 0.37065 15.68983 7.82675 0.001604 0.018425 0.077090 7.15248 4.40653 1.09571 0.004704 0.000260 0.001338 1.40972 4.45192 7.09120 0.006916 0.004105 -0.001047 7.18445 15.73803 5.61092 -0.197916 -0.059888 -0.030169 3.93541 15.03659 1.65460 -0.016347 0.019439 -0.007598 3.32315 4.43008 6.51263 0.008388 0.006491 0.003233 5.23756 4.41240 1.68727 0.004858 -0.000510 -0.001981 5.83643 15.04687 1.14002 -0.025102 0.006622 0.012223 3.32025 4.40831 1.09764 0.005926 -0.000034 0.001944 5.23953 4.44399 7.09236 0.007823 -0.002045 -0.002049 3.29678 19.11312 7.12314 0.012654 0.124383 -0.062060 3.62386 17.39104 6.68753 0.663875 0.148282 -0.411570 6.08786 17.20929 7.76189 0.092952 -0.070294 0.113639 2.41382 17.24759 4.20360 0.218062 0.027658 -0.037275 4.10264 17.30493 9.37270 -0.139532 0.019339 -0.082902 0.97598 16.95249 6.21517 0.107277 -0.080335 0.000810 3.28449 20.06535 7.23100 -0.054756 -0.043452 0.044832 4.66533 17.70343 5.64299 -0.435504 -0.101732 0.314708 ----------------------------------------------------------------------------------- total drift: 0.040549 0.035417 0.055766 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -445.6548088327 eV energy without entropy= -445.6579808173 energy(sigma->0) = -445.65586616 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.926 0.057 1.706 2 0.722 0.931 0.062 1.715 3 0.723 0.927 0.057 1.707 4 0.722 0.935 0.063 1.720 5 0.705 0.924 0.156 1.785 6 0.707 0.932 0.150 1.790 7 0.724 0.942 0.060 1.726 8 0.706 0.915 0.147 1.768 9 0.723 0.947 0.061 1.731 10 0.706 0.916 0.147 1.770 11 0.630 0.955 0.487 2.071 12 0.724 0.929 0.058 1.711 13 0.722 0.933 0.062 1.718 14 0.724 0.924 0.057 1.705 15 0.722 0.921 0.060 1.704 16 0.709 0.926 0.149 1.783 17 0.706 0.925 0.156 1.787 18 0.723 0.929 0.057 1.708 19 0.706 0.917 0.148 1.771 20 0.724 0.919 0.056 1.699 21 0.706 0.914 0.147 1.768 22 0.723 0.927 0.057 1.708 23 0.722 0.929 0.061 1.713 24 0.723 0.926 0.057 1.706 25 0.722 0.933 0.062 1.718 26 0.709 0.911 0.147 1.767 27 0.708 0.928 0.151 1.787 28 0.723 0.951 0.061 1.735 29 0.706 0.915 0.147 1.768 30 0.723 0.944 0.060 1.727 31 0.706 0.916 0.147 1.770 32 0.724 0.928 0.057 1.709 33 0.722 0.934 0.062 1.718 34 0.724 0.927 0.057 1.709 35 0.722 0.926 0.061 1.709 36 0.708 0.939 0.151 1.798 37 0.706 0.908 0.150 1.764 38 0.722 0.930 0.058 1.710 39 0.706 0.917 0.148 1.771 40 0.722 0.925 0.057 1.704 41 0.706 0.915 0.148 1.769 42 0.627 0.954 0.490 2.070 43 1.239 2.968 0.006 4.212 44 1.247 2.932 0.009 4.188 45 1.247 2.931 0.009 4.187 46 1.247 2.931 0.009 4.187 47 1.247 2.935 0.009 4.191 48 1.249 2.930 0.010 4.189 49 1.247 2.931 0.009 4.187 50 1.247 2.932 0.009 4.188 51 1.246 2.935 0.010 4.191 52 1.248 2.932 0.009 4.189 53 1.247 2.931 0.009 4.188 54 1.247 2.931 0.009 4.187 55 1.247 2.933 0.009 4.189 56 1.236 2.973 0.005 4.214 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 0.138 0.006 0.000 0.144 63 0.150 0.006 0.000 0.157 64 0.139 0.006 0.000 0.145 65 0.139 0.006 0.000 0.145 66 0.149 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 0.139 0.007 0.001 0.147 74 1.005 2.024 0.017 3.046 75 1.474 3.753 0.006 5.233 76 1.475 3.749 0.006 5.230 77 1.476 3.747 0.006 5.228 78 1.473 3.753 0.005 5.232 79 1.472 3.746 0.008 5.225 80 1.495 3.623 0.008 5.126 -------------------------------------------------- tot 61.82 110.44 4.99 177.24 total amount of memory used by VASP MPI-rank0 810238. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9223. 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): 715.722 User time (sec): 714.162 System time (sec): 1.560 Elapsed time (sec): 715.849 Maximum memory used (kb): 1581196. Average memory used (kb): N/A Minor page faults: 159365 Major page faults: 0 Voluntary context switches: 7675