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 23:11:03 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 0.73 0.32 0.75 0.72 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE F 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE F 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06 0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06 1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06 1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 2 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE F 08Apr2002 : energy of atom 5 EATOM= -659.6475 kinetic energy error for atom= 0.1978 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.848 0.307 0.063- 13 2.36 3 2.38 24 2.38 19 2.38 2 0.848 0.385 0.445- 12 2.35 4 2.36 25 2.36 18 2.37 3 0.098 0.307 0.193- 4 2.36 1 2.38 22 2.38 10 2.38 4 0.098 0.383 0.318- 9 2.33 2 2.36 23 2.36 3 2.36 5 0.855 0.541 0.436- 51 1.65 6 2.36 27 2.36 18 2.39 6 0.103 0.537 0.308- 44 1.69 9 2.36 5 2.36 26 2.36 7 0.851 0.458 0.065- 13 2.34 16 2.36 9 2.36 30 2.36 8 0.845 0.229 0.442- 53 1.69 10 2.36 31 2.37 12 2.39 9 0.099 0.458 0.193- 4 2.33 6 2.36 28 2.36 7 2.36 10 0.095 0.228 0.314- 46 1.69 8 2.36 29 2.36 3 2.38 11 0.336 0.656 0.526- 76 1.60 78 1.62 43 1.62 74 1.69 12 0.849 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39 13 0.849 0.384 0.939- 7 2.34 15 2.36 35 2.36 1 2.36 14 0.099 0.308 0.693- 15 2.36 32 2.37 12 2.37 21 2.39 15 0.099 0.386 0.812- 13 2.36 14 2.36 33 2.36 20 2.37 16 0.851 0.537 0.949- 55 1.69 17 2.35 7 2.36 37 2.36 17 0.101 0.541 0.824- 48 1.66 16 2.35 36 2.36 20 2.40 18 0.850 0.464 0.563- 2 2.37 20 2.37 40 2.38 5 2.39 19 0.845 0.228 0.943- 57 1.69 41 2.36 21 2.36 1 2.38 20 0.099 0.465 0.693- 18 2.37 15 2.37 38 2.38 17 2.40 21 0.095 0.229 0.815- 50 1.69 39 2.36 19 2.36 14 2.39 22 0.348 0.307 0.063- 33 2.36 3 2.38 24 2.38 39 2.38 23 0.349 0.385 0.444- 32 2.35 4 2.36 25 2.36 38 2.37 24 0.598 0.307 0.193- 25 2.36 22 2.38 1 2.38 31 2.38 25 0.599 0.383 0.318- 30 2.34 2 2.36 23 2.36 24 2.36 26 0.354 0.539 0.433- 43 1.65 6 2.36 27 2.36 38 2.38 27 0.606 0.538 0.308- 52 1.68 26 2.36 5 2.36 30 2.36 28 0.350 0.458 0.067- 33 2.34 36 2.35 9 2.36 30 2.36 29 0.345 0.229 0.442- 45 1.69 31 2.36 10 2.36 32 2.39 30 0.602 0.459 0.193- 25 2.34 7 2.36 27 2.36 28 2.36 31 0.595 0.228 0.314- 54 1.69 29 2.36 8 2.37 24 2.38 32 0.349 0.307 0.564- 23 2.35 14 2.37 34 2.37 29 2.39 33 0.349 0.383 0.939- 28 2.34 22 2.36 15 2.36 35 2.36 34 0.599 0.308 0.693- 35 2.36 12 2.37 32 2.37 41 2.39 35 0.599 0.385 0.813- 34 2.36 13 2.36 33 2.36 40 2.37 36 0.349 0.536 0.952- 47 1.68 37 2.35 28 2.35 17 2.36 37 0.598 0.538 0.825- 56 1.65 36 2.35 16 2.36 40 2.38 38 0.349 0.463 0.564- 23 2.37 40 2.38 20 2.38 26 2.38 39 0.345 0.228 0.943- 49 1.69 21 2.36 41 2.36 22 2.38 40 0.600 0.464 0.692- 35 2.37 38 2.38 18 2.38 37 2.38 41 0.595 0.229 0.815- 58 1.69 39 2.36 19 2.36 34 2.39 42 0.599 0.658 0.744- 77 1.60 75 1.61 56 1.62 74 1.69 43 0.356 0.592 0.520- 11 1.62 26 1.65 44 0.111 0.590 0.212- 59 1.01 6 1.69 45 0.334 0.178 0.541- 68 1.01 29 1.69 46 0.084 0.177 0.216- 61 1.00 10 1.69 47 0.362 0.589 0.047- 62 1.01 36 1.68 48 0.119 0.598 0.749- 63 0.98 17 1.66 49 0.334 0.177 0.041- 71 1.00 39 1.69 50 0.084 0.178 0.715- 65 1.01 21 1.69 51 0.848 0.595 0.523- 66 0.98 5 1.65 52 0.614 0.590 0.212- 67 1.01 27 1.68 53 0.834 0.178 0.542- 60 1.01 8 1.69 54 0.584 0.177 0.216- 69 1.00 31 1.69 55 0.862 0.590 0.044- 70 1.01 16 1.69 56 0.593 0.594 0.744- 42 1.62 37 1.65 57 0.834 0.177 0.041- 64 1.00 19 1.69 58 0.584 0.178 0.715- 72 1.01 41 1.69 59 0.011 0.593 0.152- 44 1.01 60 0.933 0.175 0.602- 53 1.01 61 0.183 0.173 0.156- 46 1.00 62 0.262 0.594 0.106- 47 1.01 63 0.020 0.622 0.739- 48 0.98 64 0.933 0.173 0.101- 57 1.00 65 0.183 0.175 0.655- 50 1.01 66 0.940 0.621 0.518- 51 0.98 67 0.513 0.593 0.152- 52 1.01 68 0.433 0.175 0.602- 45 1.01 69 0.683 0.173 0.156- 54 1.00 70 0.762 0.594 0.105- 55 1.01 71 0.433 0.173 0.101- 49 1.00 72 0.683 0.175 0.655- 58 1.01 73 0.451 0.724 0.643- 74 1.04 74 0.458 0.683 0.639- 73 1.04 11 1.69 42 1.69 75 0.800 0.674 0.720- 42 1.61 76 0.378 0.680 0.393- 11 1.60 77 0.560 0.680 0.879- 42 1.60 78 0.129 0.668 0.542- 11 1.62 79 0.444 0.792 0.651- 80 1.63 80 0.576 0.785 0.534- 79 1.63 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) 0.848349930 0.307070240 0.063248290 0.848406270 0.385212210 0.444823690 0.098241400 0.306969770 0.193197620 0.098141390 0.383173210 0.318175670 0.854805960 0.540829730 0.435862940 0.102893440 0.537135530 0.307855370 0.850702000 0.458449680 0.064765510 0.844871350 0.229167860 0.442101340 0.099273330 0.458198210 0.193010450 0.094786630 0.228450160 0.314185590 0.335615720 0.656185650 0.525525310 0.848688070 0.307616380 0.564545410 0.849421030 0.383584970 0.938966510 0.098772180 0.307982350 0.693490050 0.099213180 0.385992120 0.812200680 0.851145010 0.537258070 0.949316830 0.100980870 0.541210440 0.824000000 0.849993520 0.463941320 0.562906490 0.844901130 0.228414820 0.942595070 0.098759830 0.464733660 0.693312670 0.095005810 0.229258240 0.814909930 0.348167490 0.306924440 0.063265940 0.348614330 0.384936660 0.444214450 0.598250080 0.307017470 0.193108180 0.598893460 0.383354610 0.317777450 0.354366000 0.538803200 0.432838300 0.606207170 0.537539630 0.308008560 0.349774430 0.457893530 0.066862640 0.344869790 0.229082970 0.442008750 0.601517160 0.458502370 0.192546330 0.594842350 0.228484820 0.314152100 0.348540760 0.307498340 0.564296190 0.348856140 0.383459590 0.939327270 0.598506620 0.307644950 0.693304700 0.599133250 0.385375590 0.812621450 0.349422220 0.536396000 0.951531200 0.598458350 0.538471860 0.825453340 0.348800940 0.463223560 0.563616750 0.344857860 0.228336300 0.942716020 0.599652540 0.463533480 0.692427310 0.594802800 0.229111880 0.814930010 0.599410730 0.657636420 0.743698680 0.356125890 0.592388480 0.519940650 0.111082680 0.589651990 0.212472830 0.334032360 0.177838200 0.541337550 0.083818420 0.176766740 0.216046450 0.362055880 0.588736180 0.046817000 0.119342900 0.597926760 0.749023640 0.333925710 0.176735390 0.041052730 0.084096240 0.178296780 0.714761550 0.848086510 0.594548490 0.522611830 0.613953240 0.589646930 0.211728950 0.833918210 0.177961110 0.541543170 0.583988730 0.176789680 0.216029180 0.861623460 0.589807610 0.044393040 0.592969330 0.593555310 0.744363680 0.833981910 0.176814680 0.040966290 0.583977110 0.178127290 0.714883850 0.011457560 0.593341950 0.152055080 0.933161230 0.174700500 0.601729940 0.182755530 0.173304550 0.155825780 0.262001520 0.593552800 0.106298680 0.020228400 0.621784590 0.739001370 0.932879300 0.173386380 0.101248180 0.183414150 0.174861520 0.654682050 0.940381740 0.621449860 0.518067210 0.512850470 0.593467450 0.152487710 0.433241220 0.174521470 0.601512890 0.682893560 0.173381410 0.155764200 0.761654480 0.593803840 0.104605870 0.432855500 0.173344090 0.101312710 0.683290380 0.174822110 0.654756310 0.450900040 0.723650770 0.642556630 0.458384430 0.682594530 0.638955550 0.800154660 0.673666240 0.719613330 0.378254520 0.680382500 0.392890050 0.560245990 0.679742080 0.879010380 0.128922960 0.668096450 0.541617670 0.444230800 0.792263770 0.650809820 0.575993080 0.784661550 0.533776510 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) 0.84834993 0.30707024 0.06324829 0.84840627 0.38521221 0.44482369 0.09824140 0.30696977 0.19319762 0.09814139 0.38317321 0.31817567 0.85480596 0.54082973 0.43586294 0.10289344 0.53713553 0.30785537 0.85070200 0.45844968 0.06476551 0.84487135 0.22916786 0.44210134 0.09927333 0.45819821 0.19301045 0.09478663 0.22845016 0.31418559 0.33561572 0.65618565 0.52552531 0.84868807 0.30761638 0.56454541 0.84942103 0.38358497 0.93896651 0.09877218 0.30798235 0.69349005 0.09921318 0.38599212 0.81220068 0.85114501 0.53725807 0.94931683 0.10098087 0.54121044 0.82400000 0.84999352 0.46394132 0.56290649 0.84490113 0.22841482 0.94259507 0.09875983 0.46473366 0.69331267 0.09500581 0.22925824 0.81490993 0.34816749 0.30692444 0.06326594 0.34861433 0.38493666 0.44421445 0.59825008 0.30701747 0.19310818 0.59889346 0.38335461 0.31777745 0.35436600 0.53880320 0.43283830 0.60620717 0.53753963 0.30800856 0.34977443 0.45789353 0.06686264 0.34486979 0.22908297 0.44200875 0.60151716 0.45850237 0.19254633 0.59484235 0.22848482 0.31415210 0.34854076 0.30749834 0.56429619 0.34885614 0.38345959 0.93932727 0.59850662 0.30764495 0.69330470 0.59913325 0.38537559 0.81262145 0.34942222 0.53639600 0.95153120 0.59845835 0.53847186 0.82545334 0.34880094 0.46322356 0.56361675 0.34485786 0.22833630 0.94271602 0.59965254 0.46353348 0.69242731 0.59480280 0.22911188 0.81493001 0.59941073 0.65763642 0.74369868 0.35612589 0.59238848 0.51994065 0.11108268 0.58965199 0.21247283 0.33403236 0.17783820 0.54133755 0.08381842 0.17676674 0.21604645 0.36205588 0.58873618 0.04681700 0.11934290 0.59792676 0.74902364 0.33392571 0.17673539 0.04105273 0.08409624 0.17829678 0.71476155 0.84808651 0.59454849 0.52261183 0.61395324 0.58964693 0.21172895 0.83391821 0.17796111 0.54154317 0.58398873 0.17678968 0.21602918 0.86162346 0.58980761 0.04439304 0.59296933 0.59355531 0.74436368 0.83398191 0.17681468 0.04096629 0.58397711 0.17812729 0.71488385 0.01145756 0.59334195 0.15205508 0.93316123 0.17470050 0.60172994 0.18275553 0.17330455 0.15582578 0.26200152 0.59355280 0.10629868 0.02022840 0.62178459 0.73900137 0.93287930 0.17338638 0.10124818 0.18341415 0.17486152 0.65468205 0.94038174 0.62144986 0.51806721 0.51285047 0.59346745 0.15248771 0.43324122 0.17452147 0.60151289 0.68289356 0.17338141 0.15576420 0.76165448 0.59380384 0.10460587 0.43285550 0.17334409 0.10131271 0.68329038 0.17482211 0.65475631 0.45090004 0.72365077 0.64255663 0.45838443 0.68259453 0.63895555 0.80015466 0.67366624 0.71961333 0.37825452 0.68038250 0.39289005 0.56024599 0.67974208 0.87901038 0.12892296 0.66809645 0.54161767 0.44423080 0.79226377 0.65080982 0.57599308 0.78466155 0.53377651 position of ions in cartesian coordinates (Angst): 6.50099035 7.77692231 0.68543816 6.50142209 9.75596147 4.82066998 0.75283367 7.77437779 2.09373284 0.75206729 9.70432135 3.44815246 6.55046355 13.69716191 4.72356001 0.78848272 13.60360186 3.33630869 6.51901450 11.61078829 0.70188067 6.47433364 5.80395106 4.79116717 0.76074146 11.60441951 2.09170443 0.72635942 5.78577444 3.40491093 2.57185682 16.61868901 5.69525442 6.50358155 7.79075396 6.11812539 6.50919829 9.71474967 10.17582420 0.75690109 7.80002259 7.51553198 0.76028052 9.77571363 8.80202994 6.52240933 13.60670533 10.28799331 0.77382650 13.70680385 8.92990224 6.51358534 11.74987066 6.10036399 6.47456185 5.78487941 10.21514785 0.75680645 11.76993762 7.51360967 0.72803902 5.80624004 8.83139079 2.66804229 7.77322975 0.68562944 2.67146647 9.74898284 4.81406749 4.58445019 7.77558585 2.09276355 4.58938047 9.70891552 3.44383685 2.71554209 13.64583760 4.69078120 4.64542616 13.61383618 3.33796885 2.68035643 11.59670312 0.72460781 2.64277169 5.80180111 4.79016375 4.60948615 11.61212272 2.08667464 4.55833641 5.78665225 3.40454799 2.67090270 7.78776446 6.11542453 2.67331949 9.71157427 10.17973385 4.58641608 7.79147753 7.51352329 4.59121801 9.76009927 8.80658994 2.67765741 13.58487238 10.31199101 4.58604618 13.63744602 8.94565246 2.67289648 11.73169253 6.10806126 2.64268027 5.78289080 10.21645861 4.59519738 11.73954162 7.50401479 4.55803334 5.80253330 8.83160840 4.59334437 16.65543150 8.05965596 2.72902831 15.00294912 5.63473201 0.85123769 14.93364423 2.30262330 2.55972338 4.50396582 5.86661578 0.64230893 4.47682981 2.34135155 2.77447041 14.91045024 0.50736800 0.91453658 15.14321271 8.11736393 2.55890611 4.47603583 0.44489911 0.64443790 4.51557991 7.74605676 6.49897173 15.05765397 5.66368028 4.70478507 14.93351608 2.29456168 6.39039864 4.50707866 5.86884413 4.47516404 4.47741079 2.34116439 6.60270674 14.93758549 0.48109892 4.54398327 15.03250049 8.06686273 6.39088677 4.47804395 0.44396234 4.47507499 4.51128737 7.74738215 0.08780043 15.02709689 1.64786044 7.15090782 4.42449980 6.52110381 1.40047390 4.38914569 1.68872449 2.00774385 15.03243692 1.15198643 0.15501225 15.74744088 8.00874999 7.14874736 4.39121814 1.09725285 1.40552097 4.42857783 7.09495959 7.20623931 15.73896344 5.61442905 3.93002444 15.03027533 1.65254896 3.31997079 4.41996565 6.51875158 5.23308164 4.39109227 1.68805713 5.83663445 15.03879481 1.13364101 3.31701498 4.39014709 1.09795218 5.23612251 4.42757972 7.09576437 3.45529210 18.32732413 6.96355326 3.51264573 17.28752559 6.92452742 6.13166518 17.06140593 7.79863676 2.89860221 17.23150327 4.25785162 4.29322105 17.21528387 9.52606403 0.98794953 16.92034431 5.86965151 3.40418504 20.06503069 7.05299523 4.41389257 19.87249535 5.78467482 -------------------------------------------------------------------------------------------------------- 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 810213. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9198. 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 2347 Maximum index for augmentation-charges 4211 (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) : 0.2096752E+04 (-0.1159973E+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 = 22046.78893950 -Hartree energ DENC = -36229.54844306 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.79193018 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.02355592 eigenvalues EBANDS = -530.39153795 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2096.75179746 eV energy without entropy = 2096.72824155 energy(sigma->0) = 2096.74394549 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.2236142E+04 (-0.2149256E+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 = 22046.78893950 -Hartree energ DENC = -36229.54844306 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.79193018 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00346391 eigenvalues EBANDS = -2766.51311313 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -139.38986973 eV energy without entropy = -139.39333363 energy(sigma->0) = -139.39102436 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) :-0.3223251E+03 (-0.3186881E+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 = 22046.78893950 -Hartree energ DENC = -36229.54844306 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.79193018 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.02506263 eigenvalues EBANDS = -3088.85984433 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -461.71500220 eV energy without entropy = -461.74006483 energy(sigma->0) = -461.72335641 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1928 total energy-change (2. order) :-0.1371636E+02 (-0.1341565E+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 = 22046.78893950 -Hartree energ DENC = -36229.54844306 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.79193018 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.01448486 eigenvalues EBANDS = -3102.53665610 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -475.43136147 eV energy without entropy = -475.41687660 energy(sigma->0) = -475.42653318 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2116 total energy-change (2. order) :-0.5493638E+00 (-0.5490215E+00) number of electron 325.9999601 magnetization augmentation part 12.3581359 magnetization Broyden mixing: rms(total) = 0.43448E+01 rms(broyden)= 0.43417E+01 rms(prec ) = 0.45514E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22046.78893950 -Hartree energ DENC = -36229.54844306 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.79193018 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.01927283 eigenvalues EBANDS = -3103.08123196 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -475.98072529 eV energy without entropy = -475.96145246 energy(sigma->0) = -475.97430101 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2040 total energy-change (2. order) : 0.1840591E+02 (-0.1994847E+02) number of electron 325.9999689 magnetization augmentation part 7.8815553 magnetization Broyden mixing: rms(total) = 0.41205E+01 rms(broyden)= 0.41186E+01 rms(prec ) = 0.45196E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5385 0.5385 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22046.78893950 -Hartree energ DENC = -36615.72414144 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.15911556 PAW double counting = 19965.80645582 -19297.45139110 entropy T*S EENTRO = 0.02314696 eigenvalues EBANDS = -2719.05880988 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -457.57481037 eV energy without entropy = -457.59795733 energy(sigma->0) = -457.58252602 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1768 total energy-change (2. order) : 0.5683756E+01 (-0.4198155E+01) number of electron 325.9999639 magnetization augmentation part 9.5967421 magnetization Broyden mixing: rms(total) = 0.21877E+01 rms(broyden)= 0.21851E+01 rms(prec ) = 0.23279E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7632 1.1621 0.3642 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22046.78893950 -Hartree energ DENC = -36655.22209186 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.55584990 PAW double counting = 23588.02644103 -22917.62772084 entropy T*S EENTRO = -0.02060587 eigenvalues EBANDS = -2674.27374079 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -451.89105472 eV energy without entropy = -451.87044885 energy(sigma->0) = -451.88418610 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 1800 total energy-change (2. order) : 0.6505353E+01 (-0.9845632E+00) number of electron 325.9999656 magnetization augmentation part 9.1438845 magnetization Broyden mixing: rms(total) = 0.11041E+01 rms(broyden)= 0.10966E+01 rms(prec ) = 0.11271E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8881 1.3973 0.9032 0.3638 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22046.78893950 -Hartree energ DENC = -36699.26045262 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.38963152 PAW double counting = 29106.97711179 -28437.50498704 entropy T*S EENTRO = -0.02023229 eigenvalues EBANDS = -2627.63758683 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.38570176 eV energy without entropy = -445.36546948 energy(sigma->0) = -445.37895767 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) : 0.6598632E+00 (-0.4490270E+00) number of electron 325.9999664 magnetization augmentation part 9.1606280 magnetization Broyden mixing: rms(total) = 0.66704E+00 rms(broyden)= 0.66478E+00 rms(prec ) = 0.68456E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9353 1.7181 0.3684 0.8274 0.8274 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22046.78893950 -Hartree energ DENC = -36725.94086351 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.39149269 PAW double counting = 32326.04708134 -31656.78239781 entropy T*S EENTRO = -0.01848081 eigenvalues EBANDS = -2603.09348421 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.72583859 eV energy without entropy = -444.70735778 energy(sigma->0) = -444.71967832 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 2128 total energy-change (2. order) : 0.3086717E+00 (-0.8298145E-01) number of electron 325.9999661 magnetization augmentation part 9.1431990 magnetization Broyden mixing: rms(total) = 0.31742E+00 rms(broyden)= 0.31622E+00 rms(prec ) = 0.32603E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0839 2.2568 1.1000 1.1000 0.3663 0.5968 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22046.78893950 -Hartree energ DENC = -36744.88901476 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.42145163 PAW double counting = 33992.72444523 -33323.50193629 entropy T*S EENTRO = -0.01999203 eigenvalues EBANDS = -2585.82293433 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.41716684 eV energy without entropy = -444.39717481 energy(sigma->0) = -444.41050283 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 1832 total energy-change (2. order) : 0.2933318E-01 (-0.3039644E-01) number of electron 325.9999660 magnetization augmentation part 9.1692043 magnetization Broyden mixing: rms(total) = 0.10055E+00 rms(broyden)= 0.99807E-01 rms(prec ) = 0.11278E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0789 2.2716 1.3476 0.3662 0.9286 0.9286 0.6310 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22046.78893950 -Hartree energ DENC = -36761.41723036 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.08311498 PAW double counting = 35146.50384477 -34477.13733637 entropy T*S EENTRO = -0.02652115 eigenvalues EBANDS = -2571.06451924 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.38783366 eV energy without entropy = -444.36131251 energy(sigma->0) = -444.37899328 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 2024 total energy-change (2. order) :-0.5660519E-02 (-0.1457410E-01) number of electron 325.9999664 magnetization augmentation part 9.0737776 magnetization Broyden mixing: rms(total) = 0.16679E+00 rms(broyden)= 0.16567E+00 rms(prec ) = 0.17802E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0995 2.2304 2.0755 0.3655 0.8272 0.8272 0.7335 0.6370 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22046.78893950 -Hartree energ DENC = -36760.47381398 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.22099033 PAW double counting = 35125.31529053 -34455.87283950 entropy T*S EENTRO = -0.02540210 eigenvalues EBANDS = -2572.22853317 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.39349418 eV energy without entropy = -444.36809208 energy(sigma->0) = -444.38502681 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 1992 total energy-change (2. order) : 0.7811860E-02 (-0.2195561E-01) number of electron 325.9999660 magnetization augmentation part 9.1811846 magnetization Broyden mixing: rms(total) = 0.95061E-01 rms(broyden)= 0.93145E-01 rms(prec ) = 0.10504E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1145 2.3327 2.3327 0.9741 0.9741 0.8736 0.6420 0.3641 0.4228 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22046.78893950 -Hartree energ DENC = -36761.38593781 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.21845031 PAW double counting = 34997.85866588 -34328.29690097 entropy T*S EENTRO = -0.02726964 eigenvalues EBANDS = -2571.42350380 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.38568232 eV energy without entropy = -444.35841268 energy(sigma->0) = -444.37659244 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 1848 total energy-change (2. order) : 0.2084024E-02 (-0.1017865E-02) number of electron 325.9999661 magnetization augmentation part 9.1598251 magnetization Broyden mixing: rms(total) = 0.23679E-01 rms(broyden)= 0.23202E-01 rms(prec ) = 0.27400E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1159 2.3786 2.2314 1.3552 0.9195 0.9195 0.7899 0.6547 0.3643 0.4301 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22046.78893950 -Hartree energ DENC = -36761.15216222 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.26521780 PAW double counting = 34924.34909302 -34254.76869045 entropy T*S EENTRO = -0.01883955 eigenvalues EBANDS = -2571.72903061 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.38359830 eV energy without entropy = -444.36475875 energy(sigma->0) = -444.37731845 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) :-0.3833087E-02 (-0.2412579E-03) number of electron 325.9999662 magnetization augmentation part 9.1517126 magnetization Broyden mixing: rms(total) = 0.11936E-01 rms(broyden)= 0.11778E-01 rms(prec ) = 0.15212E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1372 2.5952 2.0420 1.5500 0.9871 0.9871 1.0357 0.6896 0.6896 0.3643 0.4317 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22046.78893950 -Hartree energ DENC = -36762.47868043 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.35950014 PAW double counting = 34950.60432704 -34281.04282369 entropy T*S EENTRO = -0.01910326 eigenvalues EBANDS = -2570.48146489 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.38743138 eV energy without entropy = -444.36832812 energy(sigma->0) = -444.38106363 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) :-0.2732962E-02 (-0.1382501E-03) number of electron 325.9999662 magnetization augmentation part 9.1442579 magnetization Broyden mixing: rms(total) = 0.68405E-02 rms(broyden)= 0.66655E-02 rms(prec ) = 0.90574E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1964 2.7828 2.2996 2.0461 0.8875 0.8875 0.9817 0.9817 0.8417 0.6572 0.3643 0.4302 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22046.78893950 -Hartree energ DENC = -36763.23008200 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.40169307 PAW double counting = 34953.35718703 -34283.79316638 entropy T*S EENTRO = -0.01943969 eigenvalues EBANDS = -2569.77717008 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.39016435 eV energy without entropy = -444.37072465 energy(sigma->0) = -444.38368445 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 1904 total energy-change (2. order) :-0.2537477E-02 (-0.4745354E-04) number of electron 325.9999662 magnetization augmentation part 9.1432694 magnetization Broyden mixing: rms(total) = 0.54860E-02 rms(broyden)= 0.54539E-02 rms(prec ) = 0.69400E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2457 3.1177 2.4403 2.0967 1.0192 1.0192 1.0399 1.0016 1.0016 0.7516 0.6653 0.3643 0.4314 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22046.78893950 -Hartree energ DENC = -36763.68121880 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.41224525 PAW double counting = 34933.08017244 -34263.51737064 entropy T*S EENTRO = -0.01959816 eigenvalues EBANDS = -2569.33774561 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.39270182 eV energy without entropy = -444.37310366 energy(sigma->0) = -444.38616910 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2072 total energy-change (2. order) :-0.2025468E-02 (-0.4737961E-04) number of electron 325.9999662 magnetization augmentation part 9.1440400 magnetization Broyden mixing: rms(total) = 0.63415E-02 rms(broyden)= 0.63227E-02 rms(prec ) = 0.71485E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2511 3.4716 2.4759 2.1585 1.1796 1.1796 0.9813 0.9813 0.8057 0.8057 0.7681 0.6620 0.3643 0.4307 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22046.78893950 -Hartree energ DENC = -36763.88801102 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.40861663 PAW double counting = 34922.71396008 -34253.14969571 entropy T*S EENTRO = -0.01977690 eigenvalues EBANDS = -2569.13063408 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.39472729 eV energy without entropy = -444.37495039 energy(sigma->0) = -444.38813499 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1840 total energy-change (2. order) :-0.1576708E-02 (-0.2425060E-04) number of electron 325.9999662 magnetization augmentation part 9.1465075 magnetization Broyden mixing: rms(total) = 0.32875E-02 rms(broyden)= 0.32809E-02 rms(prec ) = 0.37382E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3193 3.7653 2.4819 2.4819 1.2893 1.2893 1.0584 1.0584 0.9380 0.9380 0.9278 0.7847 0.6619 0.3643 0.4311 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22046.78893950 -Hartree energ DENC = -36764.13154910 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.40818319 PAW double counting = 34920.34109216 -34250.77507890 entropy T*S EENTRO = -0.01962517 eigenvalues EBANDS = -2568.89013989 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.39630400 eV energy without entropy = -444.37667883 energy(sigma->0) = -444.38976228 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1744 total energy-change (2. order) :-0.1042484E-02 (-0.1264131E-04) number of electron 325.9999662 magnetization augmentation part 9.1475826 magnetization Broyden mixing: rms(total) = 0.16859E-02 rms(broyden)= 0.16674E-02 rms(prec ) = 0.19782E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4540 5.4099 2.7387 2.5856 1.6040 1.2397 1.2397 0.9825 0.9825 0.9951 0.9117 0.9117 0.7497 0.6642 0.3643 0.4310 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22046.78893950 -Hartree energ DENC = -36764.35216454 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.40879531 PAW double counting = 34927.30179009 -34257.73388007 entropy T*S EENTRO = -0.01950253 eigenvalues EBANDS = -2568.67319845 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.39734648 eV energy without entropy = -444.37784395 energy(sigma->0) = -444.39084564 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) :-0.5353002E-03 (-0.7289712E-05) number of electron 325.9999662 magnetization augmentation part 9.1475936 magnetization Broyden mixing: rms(total) = 0.25665E-02 rms(broyden)= 0.25600E-02 rms(prec ) = 0.28161E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4433 5.6313 2.8025 2.5413 1.8201 1.0499 1.0499 1.1640 1.1640 0.9938 0.9938 0.3643 0.9650 0.4310 0.6613 0.7307 0.7307 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22046.78893950 -Hartree energ DENC = -36764.55457841 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.41211000 PAW double counting = 34933.18662622 -34263.62016287 entropy T*S EENTRO = -0.01944383 eigenvalues EBANDS = -2568.47324660 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.39788178 eV energy without entropy = -444.37843795 energy(sigma->0) = -444.39140051 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1224 total energy-change (2. order) :-0.1028338E-03 (-0.1044537E-05) number of electron 325.9999662 magnetization augmentation part 9.1471153 magnetization Broyden mixing: rms(total) = 0.15228E-02 rms(broyden)= 0.15213E-02 rms(prec ) = 0.16749E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4720 5.9384 2.8876 2.3940 2.0083 1.3172 1.3172 1.0096 1.0096 1.0442 1.0442 0.9913 0.9260 0.9260 0.3643 0.7520 0.6636 0.4310 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22046.78893950 -Hartree energ DENC = -36764.54903106 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.41034304 PAW double counting = 34932.55196432 -34262.98542984 entropy T*S EENTRO = -0.01949265 eigenvalues EBANDS = -2568.47715213 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.39798462 eV energy without entropy = -444.37849197 energy(sigma->0) = -444.39148707 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1296 total energy-change (2. order) :-0.1032824E-03 (-0.1681791E-05) number of electron 325.9999662 magnetization augmentation part 9.1469274 magnetization Broyden mixing: rms(total) = 0.76704E-03 rms(broyden)= 0.76096E-03 rms(prec ) = 0.83526E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4762 6.1988 2.9800 2.2532 2.2532 1.3296 1.3296 1.2090 1.2090 0.3643 1.0087 1.0087 0.4310 0.9528 0.9528 0.9326 0.6635 0.7671 0.7287 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22046.78893950 -Hartree energ DENC = -36764.55139267 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.40860572 PAW double counting = 34931.34470717 -34261.77837670 entropy T*S EENTRO = -0.01953754 eigenvalues EBANDS = -2568.47290758 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.39808790 eV energy without entropy = -444.37855036 energy(sigma->0) = -444.39157539 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1080 total energy-change (2. order) :-0.5444116E-04 (-0.3243690E-06) number of electron 325.9999662 magnetization augmentation part 9.1468490 magnetization Broyden mixing: rms(total) = 0.41990E-03 rms(broyden)= 0.41724E-03 rms(prec ) = 0.46672E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5332 6.8708 3.1989 2.4914 2.4914 1.2236 1.2236 1.4049 1.2261 1.2261 0.9813 0.9813 0.3643 0.4310 0.8996 0.8996 0.9649 0.6633 0.7640 0.8250 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22046.78893950 -Hartree energ DENC = -36764.57346370 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.40870927 PAW double counting = 34931.25217391 -34261.68575375 entropy T*S EENTRO = -0.01955110 eigenvalues EBANDS = -2568.45107068 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.39814234 eV energy without entropy = -444.37859124 energy(sigma->0) = -444.39162531 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1208 total energy-change (2. order) :-0.5142462E-04 (-0.5781495E-06) number of electron 325.9999662 magnetization augmentation part 9.1466252 magnetization Broyden mixing: rms(total) = 0.31509E-03 rms(broyden)= 0.31161E-03 rms(prec ) = 0.34757E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5460 7.1258 3.3350 2.4637 2.4637 1.6677 1.2104 1.2104 1.2830 1.2830 0.3643 1.0055 1.0055 0.4310 0.9790 0.9790 0.9789 0.8618 0.8618 0.6636 0.7473 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22046.78893950 -Hartree energ DENC = -36764.61179927 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.40985881 PAW double counting = 34932.11582416 -34262.54943049 entropy T*S EENTRO = -0.01956896 eigenvalues EBANDS = -2568.41389171 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.39819376 eV energy without entropy = -444.37862480 energy(sigma->0) = -444.39167078 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 944 total energy-change (2. order) :-0.1584429E-04 (-0.1185944E-06) number of electron 325.9999662 magnetization augmentation part 9.1466398 magnetization Broyden mixing: rms(total) = 0.17696E-03 rms(broyden)= 0.17685E-03 rms(prec ) = 0.19851E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5638 7.2411 3.4202 2.7512 2.3048 1.8465 1.2992 1.2992 1.4630 1.4630 0.3643 0.9914 0.9914 0.4310 1.0490 0.9757 0.9757 0.8964 0.8964 0.6635 0.7587 0.7587 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22046.78893950 -Hartree energ DENC = -36764.62021731 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.40999623 PAW double counting = 34932.12289694 -34262.55666659 entropy T*S EENTRO = -0.01956255 eigenvalues EBANDS = -2568.40547004 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.39820961 eV energy without entropy = -444.37864706 energy(sigma->0) = -444.39168876 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1040 total energy-change (2. order) :-0.1554603E-04 (-0.2001576E-06) number of electron 325.9999662 magnetization augmentation part 9.1466468 magnetization Broyden mixing: rms(total) = 0.27891E-03 rms(broyden)= 0.27870E-03 rms(prec ) = 0.29412E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5546 7.3744 3.5918 2.7632 2.2853 1.6565 1.6565 1.1041 1.1041 1.3448 1.3448 0.3643 1.0082 1.0082 0.4310 1.0635 1.0635 0.9496 0.9496 0.6635 0.7531 0.8604 0.8604 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22046.78893950 -Hartree energ DENC = -36764.63008604 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.41024982 PAW double counting = 34932.04200805 -34262.47583741 entropy T*S EENTRO = -0.01955820 eigenvalues EBANDS = -2568.39581508 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.39822515 eV energy without entropy = -444.37866695 energy(sigma->0) = -444.39170575 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.4914200E-05 (-0.7913905E-07) number of electron 325.9999662 magnetization augmentation part 9.1466468 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22046.78893950 -Hartree energ DENC = -36764.63539976 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.41027817 PAW double counting = 34932.06748433 -34262.50115539 entropy T*S EENTRO = -0.01955590 eigenvalues EBANDS = -2568.39069521 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.39823007 eV energy without entropy = -444.37867417 energy(sigma->0) = -444.39171143 -------------------------------------------------------------------------------------------------------- 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 -89.5819 2 -89.6244 3 -89.5800 4 -89.5937 5 -89.7135 6 -89.7353 7 -89.4572 8 -89.9278 9 -89.4565 10 -89.9200 11 -90.5531 12 -89.5565 13 -89.5988 14 -89.5636 15 -89.6389 16 -89.7183 17 -89.7216 18 -89.5640 19 -89.9199 20 -89.5752 21 -89.9293 22 -89.5780 23 -89.6333 24 -89.5806 25 -89.5945 26 -89.8600 27 -89.7052 28 -89.4316 29 -89.9280 30 -89.4496 31 -89.9202 32 -89.5602 33 -89.5971 34 -89.5601 35 -89.6377 36 -89.6660 37 -89.8407 38 -89.5895 39 -89.9173 40 -89.5976 41 -89.9259 42 -90.4934 43 -76.5722 44 -76.5846 45 -76.7209 46 -76.7263 47 -76.5092 48 -76.3414 49 -76.7249 50 -76.7240 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0.78848 13.60360 3.33631 0.005072 0.009404 0.030489 6.51901 11.61079 0.70188 -0.013661 -0.004751 -0.001059 6.47433 5.80395 4.79117 0.000308 -0.000441 -0.002062 0.76074 11.60442 2.09170 0.020621 0.004963 0.018676 0.72636 5.78577 3.40491 0.000879 0.005317 -0.002281 2.57186 16.61869 5.69525 0.053538 0.005751 0.003591 6.50358 7.79075 6.11813 -0.001431 -0.007370 -0.004901 6.50920 9.71475 10.17582 -0.002899 -0.031689 -0.000565 0.75690 7.80002 7.51553 -0.003049 -0.014020 -0.007726 0.76028 9.77571 8.80203 0.009067 -0.006497 -0.000695 6.52241 13.60671 10.28799 0.016200 -0.006359 -0.016611 0.77383 13.70680 8.92990 0.003860 -0.055744 0.013747 6.51359 11.74987 6.10036 -0.002010 -0.002473 0.014757 6.47456 5.78488 10.21515 0.001914 0.009683 0.005156 0.75681 11.76994 7.51361 0.003305 0.024989 0.010668 0.72804 5.80624 8.83139 0.000493 -0.000986 0.003137 2.66804 7.77323 0.68563 0.006242 -0.000406 0.012070 2.67147 9.74898 4.81407 0.002469 0.009615 0.007634 4.58445 7.77559 2.09276 0.004051 -0.001381 -0.007415 4.58938 9.70892 3.44384 0.007366 -0.023884 -0.007672 2.71554 13.64584 4.69078 0.011931 -0.042816 -0.016256 4.64543 13.61384 3.33797 -0.024662 0.008284 0.025315 2.68036 11.59670 0.72461 0.006848 0.006582 -0.029309 2.64277 5.80180 4.79016 0.003932 -0.007691 -0.004696 4.60949 11.61212 2.08667 -0.023571 0.021144 0.041211 4.55834 5.78665 3.40455 0.006148 0.012587 -0.004040 2.67090 7.78776 6.11542 0.001344 -0.011818 0.002939 2.67332 9.71157 10.17973 0.003777 -0.017009 0.006272 4.58642 7.79148 7.51352 0.004138 -0.006653 -0.000205 4.59122 9.76010 8.80659 -0.004839 -0.002880 0.002698 2.67766 13.58487 10.31199 -0.012921 0.004787 -0.011520 4.58605 13.63745 8.94565 -0.020454 -0.044574 0.026581 2.67290 11.73169 6.10806 0.004867 0.023802 0.006342 2.64268 5.78289 10.21646 0.001121 0.003907 0.005054 4.59520 11.73954 7.50401 -0.000842 0.015017 0.005422 4.55803 5.80253 8.83161 0.003597 -0.006411 0.004252 4.59334 16.65543 8.05966 -0.061752 0.012700 -0.074714 2.72903 15.00295 5.63473 0.031884 -0.036779 -0.006310 0.85124 14.93364 2.30262 0.005251 -0.004245 0.007361 2.55972 4.50397 5.86662 -0.001096 -0.004545 0.001744 0.64231 4.47683 2.34135 -0.000261 0.000852 0.000693 2.77447 14.91045 0.50737 0.021019 -0.006126 0.001734 0.91454 15.14321 8.11736 -0.006843 0.006052 0.000498 2.55891 4.47604 0.44490 -0.001211 -0.003429 -0.000948 0.64444 4.51558 7.74606 -0.001897 -0.000004 0.000270 6.49897 15.05765 5.66368 0.070018 0.122632 0.009997 4.70479 14.93352 2.29456 0.009374 -0.015385 0.006966 6.39040 4.50708 5.86884 -0.000252 -0.000004 0.000973 4.47516 4.47741 2.34116 0.000411 0.003459 0.001705 6.60271 14.93759 0.48110 0.001694 -0.005578 -0.006508 4.54398 15.03250 8.06686 -0.016017 -0.027155 -0.034089 6.39089 4.47804 0.44396 0.000904 0.004412 -0.002882 4.47507 4.51129 7.74738 -0.000997 -0.006726 0.000742 0.08780 15.02710 1.64786 -0.009743 0.002065 0.004546 7.15091 4.42450 6.52110 0.003849 0.000570 0.001518 1.40047 4.38915 1.68872 0.003150 0.002526 0.001120 2.00774 15.03244 1.15199 -0.006295 -0.016245 -0.002166 0.15501 15.74744 8.00875 -0.060825 0.006471 0.005360 7.14875 4.39122 1.09725 0.001457 0.002842 -0.001590 1.40552 4.42858 7.09496 0.003432 0.002996 0.000202 7.20624 15.73896 5.61443 -0.106806 -0.085359 -0.000400 3.93002 15.03028 1.65255 -0.004208 0.002507 0.003635 3.31997 4.41997 6.51875 0.003423 0.001993 0.002581 5.23308 4.39109 1.68806 0.001797 0.001193 0.000563 5.83663 15.03879 1.13364 -0.006961 0.008513 0.011293 3.31701 4.39015 1.09795 0.001851 0.000880 -0.000448 5.23612 4.42758 7.09576 0.003154 -0.000782 -0.000815 3.45529 18.32732 6.96355 0.006404 0.052868 -0.010099 3.51265 17.28753 6.92453 -0.038978 0.001636 0.046531 6.13167 17.06141 7.79864 -0.000116 0.011153 0.029227 2.89860 17.23150 4.25785 0.011562 -0.009326 0.017250 4.29322 17.21528 9.52606 0.010749 0.004025 -0.031005 0.98795 16.92034 5.86965 0.059950 0.056085 -0.031876 3.40419 20.06503 7.05300 0.008286 0.036765 -0.015494 4.41389 19.87250 5.78467 0.023316 0.122428 -0.024403 ----------------------------------------------------------------------------------- total drift: 0.033304 0.030009 -0.001965 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -444.3982300691 eV energy without entropy= -444.3786741651 energy(sigma->0) = -444.39171143 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 11.4 % volume of typ 2: 1.2 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.4 % total charge # of ion s p d tot ------------------------------------------ 1 0.724 0.924 0.057 1.705 2 0.723 0.926 0.061 1.710 3 0.724 0.925 0.057 1.706 4 0.723 0.933 0.062 1.718 5 0.704 0.927 0.165 1.796 6 0.709 0.929 0.151 1.789 7 0.725 0.942 0.060 1.727 8 0.706 0.915 0.148 1.769 9 0.725 0.943 0.060 1.728 10 0.706 0.917 0.148 1.771 11 0.628 0.954 0.483 2.065 12 0.725 0.926 0.057 1.708 13 0.723 0.932 0.062 1.717 14 0.725 0.925 0.057 1.707 15 0.724 0.923 0.061 1.707 16 0.709 0.930 0.151 1.791 17 0.705 0.924 0.163 1.792 18 0.725 0.921 0.056 1.702 19 0.706 0.917 0.148 1.771 20 0.726 0.917 0.055 1.698 21 0.706 0.915 0.148 1.769 22 0.724 0.925 0.057 1.706 23 0.723 0.926 0.061 1.710 24 0.724 0.924 0.057 1.705 25 0.723 0.931 0.062 1.717 26 0.704 0.918 0.165 1.788 27 0.710 0.926 0.151 1.787 28 0.725 0.943 0.060 1.728 29 0.706 0.916 0.148 1.770 30 0.725 0.940 0.059 1.725 31 0.706 0.917 0.148 1.771 32 0.725 0.927 0.057 1.709 33 0.723 0.931 0.062 1.716 34 0.725 0.927 0.057 1.709 35 0.723 0.925 0.061 1.709 36 0.709 0.932 0.152 1.793 37 0.704 0.921 0.167 1.793 38 0.724 0.922 0.056 1.702 39 0.706 0.917 0.148 1.772 40 0.724 0.921 0.056 1.701 41 0.706 0.916 0.148 1.770 42 0.627 0.956 0.487 2.071 43 1.236 2.977 0.005 4.218 44 1.247 2.934 0.009 4.190 45 1.247 2.932 0.009 4.188 46 1.247 2.931 0.009 4.187 47 1.247 2.936 0.009 4.192 48 1.245 2.942 0.010 4.197 49 1.247 2.931 0.009 4.188 50 1.247 2.932 0.009 4.188 51 1.245 2.941 0.010 4.196 52 1.247 2.935 0.009 4.191 53 1.247 2.932 0.009 4.188 54 1.247 2.931 0.009 4.187 55 1.247 2.933 0.009 4.190 56 1.235 2.980 0.005 4.220 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 0.143 63 0.148 0.006 0.000 0.154 64 0.139 0.006 0.000 0.145 65 0.139 0.006 0.000 0.145 66 0.145 0.006 0.000 0.151 67 0.137 0.006 0.000 0.143 68 0.139 0.006 0.000 0.145 69 0.139 0.006 0.000 0.145 70 0.137 0.006 0.000 0.143 71 0.139 0.006 0.000 0.145 72 0.139 0.006 0.000 0.145 73 0.145 0.004 0.000 0.149 74 0.959 2.264 0.008 3.232 75 1.472 3.753 0.005 5.231 76 1.474 3.750 0.006 5.230 77 1.474 3.750 0.006 5.230 78 1.471 3.755 0.005 5.232 79 1.503 3.558 0.004 5.064 80 1.505 3.545 0.004 5.053 -------------------------------------------------- tot 61.82 110.42 5.01 177.25 total amount of memory used by VASP MPI-rank0 810213. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9198. 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): 747.274 User time (sec): 745.482 System time (sec): 1.792 Elapsed time (sec): 747.702 Maximum memory used (kb): 1580968. Average memory used (kb): N/A Minor page faults: 179900 Major page faults: 0 Voluntary context switches: 9099